CDXL12 6 5 0 0 0 0 0 0 0 0999 V2000 -0.7141 0.7165 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2918 0.0267 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7141 -0.7165 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0884 -0.1872 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5050 -0.1872 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0884 0.3961 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2 5 1 0 0 2 3 1 0 0 1 2 1 0 0 2 4 1 0 0 5 6 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 M END > 87.1204 > 6841-96-9 > CP/6V-065 > C4H9NO > 2-Methyl-2-nitroso-propane $$$$ CDXL12 7 7 0 0 0 0 0 0 0 0999 V2000 -0.7182 0.5930 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7182 -0.1804 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0037 -0.5929 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0037 -1.4179 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0037 0.1805 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0037 1.0054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7182 1.4179 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 6 1 1 0 0 2 5 1 0 0 3 5 1 0 0 3 4 1 0 0 2 3 1 0 0 6 7 3 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 M END > 95.1424 > CP-1082 > C6H9N > (2-Methyl-cyclopropyl)-acetonitrile $$$$ CDXL12 7 7 0 0 0 0 0 0 0 0999 V2000 -0.7698 0.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7698 -0.7698 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0553 -0.3572 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1822 0.7698 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1863 0.6387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7698 -0.3572 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1822 0.3572 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 1 1 0 0 1 4 1 0 0 1 5 1 0 0 3 6 1 0 0 6 7 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 M END > 100.159 > 930-50-7 > 3-125 > C6H12O > (2,2-Dimethyl-cyclopropyl)-methanol $$$$ CDXL12 7 6 0 0 0 0 0 0 0 0999 V2000 0.7196 -0.2064 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7249 0.6086 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0053 -0.6191 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7091 -0.2064 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4338 -0.6191 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7196 0.6191 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4338 -0.6191 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 3 1 0 0 5 1 1 0 0 6 4 1 0 0 7 4 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 M END > 102.132 > 108-21-4 > CP/2V-024 > C5H10O2 > Acetic acid isopropyl ester $$$$ CDXL12 8 8 0 0 0 0 0 0 0 0999 V2000 0.7026 0.4324 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.8107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7026 0.4324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7026 -0.4324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.8109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.6755 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.6755 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 7 1 0 0 2 6 2 0 0 4 5 1 0 0 3 4 1 0 0 2 3 1 0 0 1 2 1 0 0 4 8 1 0 0 5 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 M END > 113.158 > CP-1004 > C6H11NO > 2-(2-Methyl-cyclopropyl)-acetamide $$$$ CDXL12 8 8 0 0 0 0 0 0 0 0999 V2000 -0.7686 0.2049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0536 -0.2076 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7686 -0.6201 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7714 -0.2076 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1785 0.5074 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1839 -0.9199 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1911 0.7878 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1839 0.9199 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 4 2 0 0 6 4 1 0 0 7 1 1 0 0 8 1 1 0 0 3 2 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 M END > 114.142 > 75885-59-5 > SC-5102 > C6H10O2 > 2,2-Dimethyl-cyclopropanecarboxylic acid $$$$ CDXL12 7 6 0 0 0 0 0 0 0 0999 V2000 0.6962 0.4126 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0257 0.7735 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6962 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6962 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0257 -0.7736 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0257 1.5986 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.0257 -1.5986 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 6 2 0 0 4 5 2 0 0 3 4 1 0 0 2 3 1 0 0 1 2 1 0 0 5 7 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 M END > 115.197 > CP-1008 > C5H9NS > Pent-3-enethioic acid amide $$$$ CDXL12 8 7 0 0 0 0 0 0 0 0999 V2000 -0.3537 -0.0042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3537 -0.8292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3583 -1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0703 -0.0042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3583 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3583 1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7703 0.7125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0703 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 4 5 1 0 0 1 2 1 0 0 5 6 2 0 0 1 7 1 0 0 1 5 1 0 0 1 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 M END > 116.158 > CP-2053 > C6H12O2 > 4-Hydroxy-3,3-dimethyl-butan-2-one $$$$ CDXL12 8 7 0 0 0 0 0 0 0 0999 V2000 -1.4380 -1.2474 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7355 -0.8150 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0211 -1.2474 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7236 -0.8150 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4380 -1.2275 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7236 0.0100 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0091 1.2474 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0091 0.4224 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 1 0 0 1 2 1 0 0 4 5 2 0 0 4 6 1 0 0 6 8 1 0 0 7 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 M END > 118.131 > 3938-96-3 > CP/2V-049 > C5H10O3 > Methoxy-acetic acid ethyl ester $$$$ CDXL12 9 10 0 0 0 0 0 0 0 0999 V2000 -0.8801 -0.0041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5950 -0.4166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5950 0.4084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0551 -0.0041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3575 -0.7136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3575 0.7136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1825 0.7136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1825 -0.7136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5950 -0.0041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 4 2 0 0 6 4 1 0 0 7 6 2 0 0 8 5 1 0 0 9 7 1 0 0 3 2 1 0 0 8 9 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 M END > 118.176 > 873-49-4 > SC-3205 > C9H10 > Cyclopropyl-benzene $$$$ CDXL12 9 9 0 0 0 0 0 0 0 0999 V2000 -1.0717 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -1.0313 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 7 1 0 0 2 7 2 0 0 1 8 3 0 0 5 9 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 M END > 119.121 > 767-00-0 > SC-4115 > C7H5NO > 4-Hydroxy-benzonitrile $$$$ CDXL12 10 11 0 0 0 0 0 0 0 0999 V2000 0.9457 -0.0267 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4608 -0.6765 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4608 0.6765 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3489 -0.4048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3489 0.4048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7553 -0.0373 0.0000 H 1 0 0 0 0 0 0 2 0 0 0 0 -1.0522 -0.8364 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0522 0.8364 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7553 0.4048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7553 -0.4048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 2 1 0 0 5 3 1 0 0 6 1 1 0 0 7 4 2 0 0 8 5 2 0 0 9 8 1 0 0 10 7 1 0 0 5 4 1 0 0 10 9 2 0 0 M ISO 1 6 2 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 119.142 > CP/3V-015 > C7H5DN2 > (2-2H)-1H-benzimidazole $$$$ CDXL12 9 9 0 0 0 0 0 0 0 0999 V2000 0.3593 -0.4152 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 0.3593 0.4098 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0725 0.8304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7805 0.4258 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3593 -0.8304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3593 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0673 0.4152 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0673 -0.4152 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7805 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 3 2 0 0 5 1 2 0 0 6 2 2 0 0 7 8 2 0 0 8 5 1 0 0 9 7 1 0 0 7 6 1 0 0 M CHG 1 1 1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 M END > 120.171 > CP/10V-089 > C8H10N+ > 4-Methyl-6-vinyl-1,2-dihydro-pyridinium $$$$ CDXL12 7 6 0 0 0 0 0 0 0 0999 V2000 1.0716 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0716 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0716 0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7860 -0.6187 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.7860 -0.2062 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 1 5 2 0 0 1 6 1 0 0 4 7 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 M END > 121.565 > 2455-04-1 > SC-4102 > C4H8ClNO > 4-Chloro-butyramide $$$$ CDXL12 9 9 0 0 0 0 0 0 0 0999 V2000 -0.6697 0.0815 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6747 0.0815 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -1.1102 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6697 -0.7435 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6747 -0.7435 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.4380 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 1.2630 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.5354 -1.2630 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5354 -1.2630 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 6 1 0 0 3 4 1 0 0 4 1 2 0 0 5 2 2 0 0 6 1 1 0 0 7 6 2 0 0 8 5 1 0 0 9 4 1 0 0 5 3 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 M END > 124.137 > 1004-36-0 > CP/8V-013 > C7H8O2 > 2,6-Dimethyl-pyran-4-one $$$$ CDXL12 9 9 0 0 0 0 0 0 0 0999 V2000 0.7323 0.4303 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4326 0.8632 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0267 0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6788 0.4303 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6788 1.2481 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0267 -0.8151 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4326 0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6788 -1.2481 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4326 -0.8151 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 3 0 0 3 1 1 0 0 4 3 1 0 0 5 4 1 0 0 6 3 1 0 0 7 4 1 0 0 8 6 1 0 0 9 8 1 0 0 9 7 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 M END > 124.18 > CP/2V-032 > C8H12O > 2-Ethynyl-cyclohexanol $$$$ CDXL12 9 11 0 0 0 0 0 0 0 0999 V2000 0.1212 -0.0013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2922 0.7152 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9177 -0.2164 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0914 0.3431 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2977 -0.7152 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5043 0.9302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5043 -0.9302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6779 -0.2164 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0914 -0.9302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 1 0 0 5 2 1 0 0 6 2 1 0 0 7 3 1 0 0 8 1 1 0 0 9 8 1 0 0 9 5 1 0 0 5 7 1 0 0 6 4 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 M END > 124.18 > SC-3319 > C8H12O > 4-Oxa-tricyclo[4.3.0.03,7]nonane $$$$ CDXL12 9 11 0 0 0 0 0 0 0 0999 V2000 -0.4361 -0.3851 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1593 -0.4057 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4429 0.4057 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7047 0.0454 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4429 -0.3148 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0194 -0.1772 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0194 0.2681 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4042 0.4057 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7047 0.0222 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 1 9 1 0 0 1 6 1 0 0 3 7 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 M END > 124.18 > SC-3319 > C8H12O > 4-Oxa-tricyclo[4.3.0.03,7]nonane $$$$ CDXL12 9 9 0 0 0 0 0 0 0 0999 V2000 -0.2640 -0.5088 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9790 -0.0963 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9790 -0.9213 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5610 -0.5088 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9735 0.2090 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7957 0.0523 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6985 0.6793 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7957 0.2090 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5610 0.9213 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 4 2 0 0 6 2 1 0 0 7 2 1 0 0 8 5 1 0 0 9 5 1 0 0 2 3 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 M END > 124.223 > SC-3206 > C9H16 > 1,1-Dimethyl-2-(2-methyl-propenyl)-cyclopropane $$$$ CDXL12 9 9 0 0 0 0 0 0 0 0999 V2000 -1.0717 -0.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2467 -0.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6592 0.6592 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4678 -0.4678 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1822 -0.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1822 0.7697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8967 -0.4678 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4842 -0.7697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8967 -0.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 1 3 1 0 0 4 5 2 0 0 5 6 1 0 0 5 7 1 0 0 2 4 1 0 0 1 8 1 0 0 1 9 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 M END > 124.223 > SC-3206 > C9H16 > 1,1-Dimethyl-2-(2-methyl-propenyl)-cyclopropane $$$$ CDXL12 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7084 -0.0041 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7084 -0.8292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0037 -1.2376 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7158 -0.8292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7158 -0.0041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0037 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0041 1.2376 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4251 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4251 -1.2376 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 1 0 0 4 5 2 0 0 5 6 1 0 0 6 7 2 0 0 1 2 1 0 0 5 8 1 0 0 1 6 1 0 0 2 9 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 M END > 126.113 > 65-71-4 > CP-2035 > C5H6N2O2 > 5-Methyl-1H-pyrimidine-2,4-dione $$$$ CDXL12 9 8 0 0 0 0 0 0 0 0999 V2000 1.4613 0.3720 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7173 0.7970 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0265 0.3720 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0265 -0.4251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7173 -0.8502 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7173 1.6474 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6642 -0.8502 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4613 -0.6377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8767 -1.6474 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 7 1 0 0 2 6 2 0 0 4 5 2 0 0 3 4 1 0 0 2 3 1 0 0 1 2 1 0 0 7 8 1 0 0 7 9 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 M END > 127.184 > CP-1007 > C7H13NO > 3-Isopropyl-but-3-ene-amide $$$$ CDXL12 9 8 0 0 0 0 0 0 0 0999 V2000 -0.7085 -0.6216 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4654 -0.1892 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1680 -0.6216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4654 0.6216 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0059 -0.1892 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6968 -0.6216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0059 0.6216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4536 -0.1892 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1680 -0.6017 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 5 6 1 0 0 5 7 1 0 0 6 8 1 0 0 2 4 2 0 0 1 2 1 0 0 1 5 1 0 0 8 9 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 M END > 129.157 > CP-1028 > C6H11NO2 > N-(1-Methyl-3-oxo-propyl)-acetamide $$$$ CDXL12 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7127 0.0013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7139 -0.8261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0008 -1.2390 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7173 -0.8256 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 0.0049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0010 0.4140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0034 1.2390 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4273 0.4201 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.4273 0.4136 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 6 7 1 0 0 3 4 2 0 0 5 8 1 0 0 1 9 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 M END > 130.095 > 159783-22-9 > CP1206 > C5H4F2N2 > 3,5-Difluoro-pyridin-4-ylamine $$$$ CDXL12 9 8 0 0 0 0 0 0 0 0999 V2000 -0.3572 -0.0007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3597 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0742 0.0008 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3597 1.2382 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.8256 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0742 -0.4146 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -1.2382 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 1.2368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 2 4 2 0 0 1 5 1 0 0 1 6 1 0 0 1 7 1 0 0 6 8 1 0 0 5 9 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 M END > 132.158 > 3639-21-2 > SC-3215 > C6H12O3 > 2-Ethyl-2-hydroxy-butyric acid $$$$ CDXL12 8 6 0 0 0 0 0 0 0 0999 V2000 -0.4917 1.6500 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -0.4917 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2000 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4917 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2208 0.4125 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.2000 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4875 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2000 1.4417 0.0000 Cl 0 5 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 6 1 0 0 4 3 2 0 0 5 2 1 0 0 6 2 1 0 0 7 4 1 0 0 M CHG 2 1 1 8 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 M END > 134.607 > SC-1104 > C5H11ClN2 > Pent-3-ene-1-amidine hydrochloride $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 0.3716 1.0583 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3824 0.6221 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3716 1.8662 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3824 -0.1912 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0826 0.6221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0826 -0.6275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3716 -0.6275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3716 -1.4354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0826 -1.4354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3824 -1.8662 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 2 0 0 4 2 1 0 0 5 1 1 0 0 6 4 2 0 0 7 4 1 0 0 8 7 2 0 0 9 6 1 0 0 10 8 1 0 0 10 9 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 135.163 > 103-84-4 > CP/2V-008 > C8H9NO > N-Phenyl-acetamide $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 0.1699 -0.6605 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9949 -0.6605 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4449 -0.0512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8684 -0.6605 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4449 -1.2105 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1566 -0.4395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4449 0.8223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8684 -0.0512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1566 1.2105 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8684 0.8223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 2 1 0 0 5 1 1 0 0 6 3 2 0 0 7 3 1 0 0 8 6 1 0 0 9 7 2 0 0 10 9 1 0 0 10 8 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 135.163 > 613-91-2 > CP/8V-005 > C8H9NO > 1-Phenyl-ethanone oxime $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 0.1741 0.6032 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6922 -0.0393 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6467 0.6032 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5181 -0.8394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9700 -0.8477 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1566 -0.0435 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2239 -1.2001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0073 1.3411 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5306 1.3493 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1566 -1.3493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 2 1 0 0 5 6 2 0 0 6 3 1 0 0 7 4 2 0 0 8 3 2 0 0 9 1 1 0 0 10 4 1 0 0 5 7 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 136.148 > SC-2069A > C8H8O2 > 2-Hydroxy-4-methyl-cyclohepta-2,4,6-trienone $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -1.7764 0.4223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7764 -0.4276 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0838 -0.7947 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3965 -0.4276 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3965 0.4223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0838 0.7947 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3485 -0.7947 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3485 0.7947 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0619 0.3804 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7764 0.7928 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 2 0 0 8 9 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 5 8 1 0 0 4 7 1 0 0 1 2 2 0 0 9 10 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 137.136 > 2843-27-8 > CP/4V-052 > C7H7NO2 > N-(2-Hydroxy-phenyl)-formamide $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4269 -0.0028 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4280 -0.8296 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7137 -1.2422 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0022 -0.8292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0005 0.0009 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7155 0.4098 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7170 -1.2402 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7119 0.4159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7065 1.2422 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4280 0.0072 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 4 7 1 0 0 3 4 2 0 0 5 8 1 0 0 8 9 1 0 0 4 5 1 0 0 8 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 137.179 > 10517-50-7 > SC-7006 > C8H11NO > 1-(2-Amino-phenyl)-propan-1-ol $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -1.0701 0.4106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0712 -0.4166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3564 -0.8295 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3600 -0.4162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.4143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3582 0.8234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0752 -0.8275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7844 0.8230 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0701 0.8295 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7844 0.4170 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 5 9 1 0 0 1 2 2 0 0 4 7 1 0 0 3 4 2 0 0 1 8 1 0 0 4 5 1 0 0 9 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 137.179 > 16452-01-0 > CP-2082 > C8H11NO > 3-Methoxy-4-methyl-phenylamine $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 -0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 1 3 1 6 0 2 4 1 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 5 10 2 0 0 1 5 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 138.164 > 16355-00-3 > SC-5143 > C8H10O2 > (1R)-1-phenylethane-1,2-diol $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4258 -0.2072 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4269 -1.0345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7122 -1.4473 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0042 -1.0341 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0014 -0.2035 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7140 0.2056 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7165 1.0306 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0032 1.4451 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7125 1.0349 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4269 1.4473 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 1 2 2 0 0 9 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 138.164 > 824-91-9 > 1-184 > C8H10O2 > Methoxymethoxy-benzene $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -1.7801 -0.0006 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7813 -0.8275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0669 -1.2401 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3510 -0.8270 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3539 0.0029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0688 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3573 -1.2374 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0693 -0.8252 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7813 -1.2374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0750 1.2401 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 4 7 1 0 0 3 4 2 0 0 7 8 1 0 0 8 9 1 0 0 4 5 1 0 0 6 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 138.167 > 89943-12-4 > CP-2012 > C7H10N2O > 2-Ethoxy-pyridin-4-ylamine $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -0.4312 -0.0834 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9937 -0.0792 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2812 -0.4916 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9895 0.7458 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0145 0.6084 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9230 -0.7458 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9188 0.5916 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7062 -0.4834 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7062 0.3334 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7062 -0.4916 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 1 1 0 0 4 2 2 0 0 5 1 1 0 0 6 1 1 0 0 7 1 1 0 0 8 2 1 0 0 9 7 1 0 0 10 6 1 0 0 9 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 140.223 > SC-1106 > C9H16O > 1-(2-Methyl-allyl)-cyclopentanol $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 0.3313 1.4625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3813 0.2167 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3313 0.6375 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3813 1.8667 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3813 -0.6083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0437 1.8750 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0437 -1.0875 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2895 -1.0875 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7938 -1.8750 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0312 -1.8750 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 1 1 0 0 4 1 2 0 0 5 2 2 0 0 6 1 1 0 0 7 5 1 0 0 8 5 1 0 0 9 7 1 0 0 10 8 1 0 0 10 9 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 141.171 > CP/2V-038 > C6H11N3O > cyclopentan-1-one semicarbazone $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -0.4499 0.4525 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3977 -0.3950 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4499 -0.3950 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3977 0.4525 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9835 -0.9758 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.9784 0.9758 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.8266 1.1431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1929 -0.6148 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6017 -1.1431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1929 0.2381 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 4 1 0 0 3 1 1 0 0 4 1 1 0 0 5 3 2 0 0 6 4 1 0 0 7 1 1 0 0 8 2 1 0 0 9 2 1 0 0 10 1 1 0 0 2 3 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 142.196 > CP/9V-012 > C8H14O2 > 3-Hydroxy-2,2,4,4-tetramethyl-cyclobutanone $$$$ CDXL12 10 11 0 0 0 0 0 0 0 0999 V2000 -0.1727 -0.2878 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6166 -0.5015 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5838 0.4193 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5865 -1.0031 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2056 -1.2168 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9702 -0.5015 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3813 -1.2168 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3813 -0.1891 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7975 1.2168 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5673 0.3152 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 1 0 0 5 2 1 0 0 6 1 1 0 0 7 6 1 0 0 8 2 1 0 0 9 3 1 0 0 10 2 1 0 0 7 4 1 0 0 4 5 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 142.196 > SC-3317 > C8H14O2 > 2-Methyl-bicyclo[2.2.1]heptane-2,7-diol $$$$ CDXL12 10 11 0 0 0 0 0 0 0 0999 V2000 -0.1895 0.6740 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5250 0.2615 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5250 -0.5635 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1895 -0.9760 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9040 -0.5635 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9040 0.2615 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5250 -0.1513 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9375 0.9760 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3500 -0.1513 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3500 0.2615 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 1 6 1 0 0 1 7 1 0 0 4 7 1 0 0 2 8 1 0 0 7 9 1 0 0 2 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 142.196 > SC-3317 > C8H14O2 > 2-Methyl-bicyclo[2.2.1]heptane-2,7-diol $$$$ CDXL12 10 9 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4125 -0.7087 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4125 0.7192 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8250 -0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.4226 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.4226 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2375 0.7192 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2375 -0.7087 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.2375 0.7192 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2375 -0.7087 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 2 0 0 5 3 2 0 0 6 2 2 0 0 7 3 1 0 0 8 2 1 0 0 9 4 1 0 0 10 4 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 144.125 > CP/1V-017 > C6H8O4 > 2-Isopropylidene-malonic acid $$$$ CDXL12 10 9 0 0 0 0 0 0 0 0999 V2000 -0.7025 -0.6215 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4051 -0.1891 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1617 -0.6215 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4051 0.6215 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0001 -0.1891 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7566 -0.6215 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0001 0.6215 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1617 -0.6215 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4592 -0.1891 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4592 0.6215 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 5 6 1 0 0 5 7 1 0 0 2 4 2 0 0 1 2 1 0 0 8 9 1 0 0 6 9 1 0 0 1 5 1 0 0 9 10 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 144.172 > CP-1027 > C6H12N2O2 > N-(1-Acetylamino-ethyl)-acetamide $$$$ CDXL12 11 12 0 0 0 0 0 0 0 0999 V2000 0.3768 -0.8391 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0823 0.4062 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0823 -0.4116 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3768 -0.4116 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3768 0.4062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3768 0.8391 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7878 -0.8391 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0877 -0.8391 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0877 0.8391 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7878 0.4062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7878 -0.4116 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 1 2 0 0 4 1 1 0 0 5 4 1 0 0 6 5 1 0 0 7 3 1 0 0 8 4 2 0 0 9 5 2 0 0 10 11 2 0 0 11 8 1 0 0 6 2 2 0 0 10 9 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 144.173 > 7251-61-8 > CP/10V-042 > C9H8N2 > 2-Methyl-quinazoline $$$$ CDXL12 11 12 0 0 0 0 0 0 0 0999 V2000 1.4069 -0.8088 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4069 0.0027 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7008 0.4295 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.8088 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7008 -1.2461 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7060 0.4295 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7008 1.2461 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7060 -1.2461 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4069 0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4069 -0.8088 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 5 1 0 0 4 2 2 0 0 5 6 1 0 0 6 1 2 0 0 7 3 2 0 0 8 4 1 0 0 9 5 2 0 0 10 11 2 0 0 11 9 1 0 0 3 4 1 0 0 7 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 144.173 > CP/10V-044 > C9H8N2 > 1-Methyl-phthalazine $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5834 -0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5887 -0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0027 -0.5913 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0027 0.5808 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5887 1.1667 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5887 -1.1667 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2801 -0.4224 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1693 0.5808 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2801 0.4224 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2801 -0.4224 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 4 1 0 0 3 1 1 0 0 4 1 1 0 0 5 4 1 0 0 6 3 1 0 0 7 2 1 0 0 8 2 1 0 0 9 1 1 0 0 10 1 1 0 0 2 3 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 144.211 > 3010-96-6 > CP/9V-035 > C8H16O2 > 2,2,4,4-Tetramethyl-cyclobutane-1,3-diol $$$$ CDXL12 8 6 0 0 0 0 0 0 0 0999 V2000 -0.9817 0.0782 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3984 -0.5052 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9817 -1.0885 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1849 -1.0885 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.1849 0.0782 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9817 -0.1352 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0287 0.8751 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -0.8257 1.0885 0.0000 Na 0 3 0 0 0 0 0 2 0 0 0 0 2 5 1 0 0 1 2 1 0 0 2 4 1 0 0 2 3 1 0 0 5 6 2 0 0 5 7 1 0 0 M CHG 2 7 -1 8 1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 M END > 144.532 > CP/6V-025 > C4H6ClNaO2 > sodium 2-chloro-2-methylpropanoate $$$$ CDXL12 10 9 0 0 0 0 0 0 0 0999 V2000 -0.7086 -0.6287 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4110 -0.1963 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1677 -0.6287 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4110 0.6143 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0060 -0.1963 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6966 -0.6287 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0060 0.6143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4532 -0.1963 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1677 -0.6088 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4532 0.6287 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5 7 1 0 0 6 8 1 0 0 2 4 2 0 0 1 2 1 0 0 1 5 1 0 0 2 3 1 0 0 5 6 1 0 0 8 9 2 0 0 8 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 145.156 > 136781-39-0 > CP-1029 > C6H11NO3 > 3-Acetylamino-butyric acid $$$$ CDXL12 11 12 0 0 0 0 0 0 0 0999 V2000 -1.7863 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7863 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0718 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3573 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3573 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0718 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3573 -0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0718 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0718 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3573 0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7863 0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 5 1 0 0 9 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 145.161 > 5424-05-5 > 0-545 > C8H7N3 > Quinoxalin-2-ylamine $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6737 0.2108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4116 -0.2109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4116 -1.0545 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6737 -1.4234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0118 -1.0545 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0118 -0.2109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6737 1.0016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4116 1.4234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0118 1.4234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6972 0.2108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4116 0.6233 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 6 1 0 0 1 7 1 0 0 1 2 2 0 0 7 8 1 0 0 6 10 1 0 0 2 3 1 0 0 7 9 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 10 11 3 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 145.201 > CP-1070 > C10H11N > 2-Isopropyl-benzonitrile $$$$ CDXL12 10 9 0 0 0 0 0 0 0 0999 V2000 -1.2375 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8250 0.7104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2375 1.4312 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.2375 -1.4312 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.7145 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.7104 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4125 1.4312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4125 -1.4312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2375 1.4312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 2 0 0 5 2 2 0 0 6 2 1 0 0 7 3 1 0 0 8 7 1 0 0 9 6 1 0 0 10 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 146.141 > CP/2V-007 > C6H10O4 > Malonic acid ethyl ester methyl ester $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4301 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1424 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7123 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0027 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7150 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7123 0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4328 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7150 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4328 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1424 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1424 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 3 0 0 3 1 1 0 0 4 3 1 0 0 5 4 1 0 0 6 3 1 0 0 7 5 1 0 0 8 5 2 0 0 9 8 1 0 0 10 7 2 0 0 11 9 2 0 0 10 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 146.186 > SC-3409 > C10H10O > 1-Phenyl-but-3-yn-2-ol $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0000 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 3 0 0 2 5 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 6 11 2 0 0 1 6 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 146.186 > SC-3409 > C10H10O > 1-Phenyl-but-3-yn-2-ol $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -2.4991 0.4084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5002 -0.4207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7839 -0.8343 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0661 -0.4202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0689 0.4121 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7857 0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3557 0.8259 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3583 0.4168 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0723 0.8301 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 0.4210 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5002 0.8343 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 5 7 1 0 0 3 4 2 0 0 7 8 2 0 0 8 9 1 0 0 4 5 1 0 0 9 10 1 0 0 2 3 1 0 0 10 11 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 146.189 > CP-2052 > C9H10N2 > Allyl-pyridin-3-ylmethylene-amine $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 1.4287 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7110 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0013 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4287 1.2376 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1437 -0.0000 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7164 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4287 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7164 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1437 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4287 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1437 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 2 0 0 4 1 2 0 0 5 1 1 0 0 6 3 1 0 0 7 6 2 0 0 8 6 1 0 0 9 7 1 0 0 10 8 2 0 0 11 10 1 0 0 9 11 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 147.174 > 22031-64-7 > SC-3301 > C9H9NO > 3-Phenyl-acrylamide $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7121 0.0013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7132 -0.8261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0016 -1.2390 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7179 -0.8256 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7151 0.0049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0003 0.4140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0028 1.2390 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4266 0.4136 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.4280 -1.2380 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.4280 0.4201 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 1 8 1 0 0 2 9 1 0 0 5 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 148.086 > 105252-95-7 > 0-588 > C5H3F3N2 > 2,3,5-Trifluoro-pyridin-4-ylamine $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -2.1377 0.4076 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1388 -0.4197 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -0.8326 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7076 -0.4193 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7104 0.4113 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4258 0.8204 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0013 0.8284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7138 0.4159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4263 0.8326 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.1388 0.4201 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7096 -0.4091 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 5 7 1 0 0 3 4 2 0 0 7 8 1 0 0 4 5 1 0 0 9 10 1 0 0 8 9 1 0 0 2 3 1 0 0 8 11 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 149.19 > 6830-82-6 > CP-2028 > C9H11NO > N-Methyl-2-phenyl-acetamide $$$$ CDXL12 10 9 0 0 0 0 0 0 0 0999 V2000 -0.7479 0.2021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7479 -0.6229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0359 -1.0313 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6761 -0.6229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6761 0.2021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0359 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0359 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6786 1.8563 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0359 -1.8563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7479 -1.6396 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 3 4 1 0 0 4 5 1 0 0 5 6 2 0 0 6 7 1 0 0 1 2 1 0 0 7 8 1 0 0 1 6 1 0 0 3 9 1 0 0 2 3 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 149.534 > CP-2046 > C7ClNO > (1-Methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-methanol Hydrochloride $$$$ CDXL12 9 7 0 0 0 0 0 0 0 0999 V2000 -0.8372 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8372 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1227 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5918 0.2063 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.1227 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1227 -1.8563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1227 1.4438 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.8372 1.8563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8372 -0.3493 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 4 5 2 0 0 5 1 1 0 0 3 6 1 0 0 5 7 1 0 0 7 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 M END > 149.619 > 3-126 > C6H12ClNO > Pent-3-enimidic acid methyl ester Hydrochloride $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4258 -0.2072 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4270 -1.0345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7121 -1.4474 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0043 -1.0341 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0014 -0.2035 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7139 0.2056 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7164 1.0306 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0032 1.4452 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7125 1.0349 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4270 1.4474 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7125 0.2099 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 8 9 1 0 0 4 5 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 6 7 1 0 0 3 4 2 0 0 7 8 1 0 0 9 10 1 0 0 9 11 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 150.174 > 501-52-0 > CP/2V-022 > C9H10O2 > 3-Phenyl-propionic acid $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7429 0.5758 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0794 0.5769 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5986 -0.0681 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2568 -0.0734 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4219 -0.8737 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0687 -0.8793 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3210 -1.2325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1020 1.3166 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0680 -1.3838 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4343 1.3196 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2568 1.3838 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 7 2 0 0 6 7 1 0 0 1 4 1 0 0 1 8 2 0 0 2 10 1 0 0 5 9 1 0 0 3 5 1 0 0 2 3 2 0 0 4 6 2 0 0 1 2 1 0 0 10 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 150.174 > SC-2034 > C9H10O2 > 3-methyl tropolone methyl-ether-B $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -0.5168 0.5822 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3056 0.5832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8249 -0.0617 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0306 -0.0671 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6482 -0.8675 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8426 -0.8730 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0947 -1.2263 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8758 1.3231 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4831 -1.3903 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6606 1.3261 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4831 1.3903 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 7 2 0 0 6 7 1 0 0 1 4 1 0 0 1 8 2 0 0 2 10 1 0 0 6 9 1 0 0 3 5 1 0 0 2 3 2 0 0 4 6 2 0 0 1 2 1 0 0 10 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 150.174 > SC-2062 > C9H10O2 > 2-Methoxy-6-methyl-cyclohepta-2,4,6-trienone $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -0.3752 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3752 -0.3974 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3812 -0.8288 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0844 -0.3974 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0844 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3812 0.8439 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7877 0.8439 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3812 1.6537 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0732 -0.8288 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -1.7877 -0.4163 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0732 -1.6537 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1 6 1 0 0 5 7 1 0 0 1 2 2 0 0 6 8 1 0 0 2 9 1 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 9 10 2 0 0 9 11 1 0 0 M CHG 2 9 1 11 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 152.151 > 99-52-5 > CP/2V-034 > C7H8N2O2 > 2-Methyl-4-nitro-phenylamine $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4387 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4387 -0.3971 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6822 -0.8288 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0209 -0.3971 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0209 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6822 0.8441 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7242 0.8441 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.6822 1.6537 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7242 -0.8288 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 0.7242 -1.6537 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4387 -0.4163 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1 6 1 0 0 5 7 1 0 0 1 2 2 0 0 6 8 1 0 0 4 9 1 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 9 10 2 0 0 9 11 1 0 0 M CHG 2 9 1 11 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 152.151 > 570-24-1 > CP/2V-035 > C7H8N2O2 > 2-Methyl-6-nitro-phenylamine $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -0.3568 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3568 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3579 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0722 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0722 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3579 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7867 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3579 1.6500 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0722 -0.8250 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -1.7867 -0.4126 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0722 -1.6500 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 6 8 1 0 0 2 9 1 0 0 1 2 2 0 0 2 3 1 0 0 9 10 2 0 0 9 11 1 0 0 M CHG 2 9 1 11 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 152.151 > 99-55-8 > 3-114 > C7H8N2O2 > 2-Methyl-5-nitro-phenylamine $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7149 0.4107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7161 -0.4166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0013 -0.8295 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7151 -0.4161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7122 0.4143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0031 0.8234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4302 -0.8275 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4252 0.8295 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.1439 -0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4295 0.8230 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1439 0.4105 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 10 1 0 0 5 8 1 0 0 4 7 1 0 0 7 9 1 0 0 1 2 2 0 0 10 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 152.194 > 7-172 > C8H12N2O > 4-Methoxy-N1-methyl-benzene-1,2-diamine $$$$ CDXL12 11 12 0 0 0 0 0 0 0 0999 V2000 -0.8550 0.0034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1922 -0.4160 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1922 -1.1812 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4743 0.0034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8550 -0.8216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1922 0.3562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4743 -0.8216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3346 0.5113 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3346 -0.4619 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3685 0.6064 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1922 1.1812 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 1 0 3 5 1 0 0 4 6 1 0 0 5 1 1 0 0 6 1 1 0 0 7 4 1 0 0 8 4 2 0 0 9 2 1 0 0 10 2 1 0 0 6 11 1 1 0 3 2 1 1 0 7 3 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 152.233 > CP/2V-005 > C10H16O > 2,6,6-Trimethyl-bicyclo[3.1.1]heptan-3-one $$$$ CDXL12 8 7 0 0 0 0 0 0 0 0999 V2000 2.1432 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 -0.2062 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7144 -0.2062 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1432 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 3 4 2 0 0 3 5 1 0 0 7 8 1 0 0 6 7 1 0 0 5 6 1 0 0 2 3 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 M END > 152.278 > SC-3315 > C5H12OS2 > Ethylsulfanylmethanesulfinyl-ethane $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7137 1.4449 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7149 0.6175 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.2047 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7135 1.4485 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0018 1.8577 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.6170 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4292 0.2049 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0002 -0.6203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7147 -1.0327 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4292 -0.6202 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7147 -1.8577 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 6 4 1 0 0 3 8 1 0 0 8 9 1 0 0 4 5 2 0 0 5 1 1 0 0 2 3 1 0 0 3 6 1 0 0 1 2 2 0 0 6 7 2 0 0 9 10 1 0 0 9 11 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 153.135 > 56546-36-2 > SC-10-09 > C7H7NO3 > (2-Oxo-2H-pyridin-1-yl)-acetic acid $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0692 -0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 -1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 -1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3597 -1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3597 -0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 0.2084 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 -2.2637 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 2.2637 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0692 1.0305 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 1 0 0 4 5 2 0 0 5 6 1 0 0 6 1 1 0 0 3 7 2 0 0 6 8 1 0 0 8 9 1 0 0 9 10 2 0 0 9 11 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 CO2H M SBV 1 9 -0.7120 -0.4111 M END > 153.135 > 45965-36-4 > CP-2006 > (4-Oxo-4H-pyridin-1-yl)-acetic acid $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0652 1.0287 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0664 0.2020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3520 -0.2106 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3639 0.2024 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3610 1.0324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3538 1.4412 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3601 -1.0323 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3601 2.2695 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3519 -1.4445 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0664 -1.0320 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3519 -2.2695 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 3 7 1 0 0 7 9 1 0 0 6 8 2 0 0 6 5 1 0 0 4 3 1 0 0 4 5 2 0 0 2 3 1 0 0 6 1 1 0 0 9 10 1 0 0 9 11 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 153.135 > 45965-36-4 > CP-2006 > C7H7NO3 > (4-Oxo-4H-pyridin-1-yl)-acetic acid $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -2.1400 0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1412 -0.0025 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4255 -0.4158 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7083 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7112 0.8294 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4273 1.2390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0013 -0.4131 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7146 -0.0002 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4279 -0.4131 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1412 -0.0002 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4238 -1.2390 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 4 7 1 0 0 3 4 2 0 0 7 8 1 0 0 8 9 1 0 0 4 5 1 0 0 9 10 1 0 0 2 3 1 0 0 9 11 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 153.135 > CP-2011 > C7H7NO3 > (Pyridin-2-yloxy)-acetic acid $$$$ CDXL12 12 13 0 0 0 0 0 0 0 0999 V2000 -1.0272 0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3265 -0.4327 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3265 -1.2395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0272 -0.8627 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3265 0.3796 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3743 0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3743 -0.8627 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1864 -0.2203 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1035 0.2681 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1864 -0.4327 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3265 1.2395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9636 0.5866 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 1 0 3 4 1 0 0 4 1 1 0 0 5 1 1 0 0 6 5 1 0 0 7 6 1 0 0 6 8 1 6 0 9 2 1 0 0 10 2 1 0 0 5 11 1 1 0 6 12 1 1 0 3 2 1 1 0 7 3 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 154.249 > 25465-65-0 > CP/2V-017 > C10H18O > (1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0705 -0.2103 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 -1.0353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3584 -1.4437 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3536 -1.0353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3536 -0.2103 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3584 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3584 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 1.4438 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 -0.3584 -2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 2.2688 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 5 6 2 0 0 6 7 1 0 0 1 2 1 0 0 7 8 1 0 0 1 6 1 0 0 3 9 1 0 0 2 3 1 0 0 8 10 1 0 0 3 4 1 0 0 8 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 155.003 > CP-2047B > C7H14BNO2 > (1-Methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-methylboronic acid $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4261 0.4084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4273 -0.4191 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7124 -0.8319 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0041 -0.4186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0011 0.4120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7142 0.8212 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7205 -1.6542 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 0.7129 -0.8292 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7129 0.8292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4273 0.4167 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7129 1.6542 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 3 7 1 0 0 3 4 2 0 0 4 8 1 0 0 5 9 1 0 0 4 5 1 0 0 2 3 1 0 0 9 10 1 0 0 9 11 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 155.126 > 825-22-9 > CP-2041 > C7H6FNO2 > 2-Amino-3-fluoro-benzoic acid $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0001 0.4749 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0001 -0.3633 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3971 0.4749 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7264 0.8661 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7264 0.8661 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7264 1.5927 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3971 0.4749 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3971 -0.3633 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7264 -0.7544 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7264 -1.5927 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7264 -0.7544 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 3 4 1 0 0 1 4 1 0 0 1 5 1 0 0 4 6 2 0 0 5 7 1 0 0 7 8 1 0 0 8 9 1 0 0 2 9 2 0 0 9 10 1 0 0 2 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 155.194 > CP-1067 > C8H13NO2 > 4,5-Dimethyl-3,6-dihydro-2H-pyran-3-amide $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -0.3266 0.6236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3266 -0.1485 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3860 -0.5641 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0394 0.6236 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3860 1.0394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3860 1.8114 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0394 -0.5641 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0394 -1.3958 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3266 -1.8114 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3860 -1.3958 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0394 -0.1485 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 7 1 0 0 5 6 2 0 0 1 5 1 0 0 4 5 1 0 0 2 3 2 0 0 1 2 1 0 0 7 8 1 0 0 8 9 1 0 0 3 10 1 0 0 9 10 1 0 0 3 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 155.194 > CP-1068 > C8H13NO2 > 2-(5-Methyl-3,6-dihydro-2H-pyran-4-yl)-acetamide $$$$ CDXL12 11 10 0 0 0 0 0 0 0 0999 V2000 -0.6852 0.4217 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4758 0.7907 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1610 0.4217 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1610 -0.4217 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4758 -0.7906 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4758 1.6339 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4758 -1.6339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0527 0.7907 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7379 0.4217 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4232 0.7907 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1610 0.4217 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 7 1 0 0 2 6 2 0 0 4 5 2 0 0 3 4 1 0 0 2 3 1 0 0 1 2 1 0 0 1 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 155.237 > CP-1001 > C9H17NO > Pent-3-enoic acid butylamide $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 1.1858 0.5933 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3608 0.5933 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3608 -0.8311 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1858 -0.8311 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6029 -0.1166 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2226 1.1766 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5966 -1.5465 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.5955 1.3093 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0195 0.9631 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6029 1.5465 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.2330 0.1662 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3 4 1 0 0 1 8 2 0 0 4 5 1 0 0 5 1 1 0 0 2 3 2 0 0 1 2 1 0 0 2 6 1 0 0 6 9 1 0 0 4 7 2 0 0 9 10 1 0 0 9 11 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 156.093 > 6318-55-4 > SC-3015 > C6H4O5 > (2,5-Dioxo-2,5-dihydro-furan-3-yl)-acetic acid $$$$ CDXL12 10 9 0 0 0 0 0 0 0 0999 V2000 -2.1435 -0.2062 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.2062 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1435 -0.2062 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 1.0312 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.6425 -0.5906 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.0312 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 6 7 1 0 0 3 4 1 0 0 6 8 1 0 0 6 9 1 0 0 4 5 1 0 0 5 10 2 0 0 2 3 1 0 0 5 6 1 0 0 1 2 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 156.106 > 5458-14-0 > 0-869 > C4H7F3N2O > N-(2-Amino-ethyl)-2,2,2-trifluoro-acetamide $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 0.1057 -0.0054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2737 -0.7207 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2737 0.7207 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1624 -0.7207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1624 0.7207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5527 -0.0054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9998 -0.0054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5527 1.4904 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.5527 -1.4904 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.5527 0.6070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3846 -0.7207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 3 1 0 0 6 5 1 0 0 7 1 2 0 0 8 5 2 0 0 9 4 2 0 0 10 7 1 0 0 11 7 1 0 0 4 6 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 156.136 > CP/9V-046 > C7H8O4 > 2-Isopropylidene-[1,3]dioxane-4,6-dione $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.6028 -0.2863 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6028 -1.1113 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8182 -1.3663 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3332 -0.6989 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8182 -0.0314 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5633 0.7532 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1152 1.3663 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2438 0.9248 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7957 0.3117 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6028 0.4831 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4917 -0.6989 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 1 1 0 0 5 6 1 0 0 6 7 2 0 0 6 8 1 0 0 8 9 1 0 0 9 10 1 0 0 4 11 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 156.179 > 611-10-9 > 3-112 > C8H12O3 > 2-Oxo-cyclopentanecarboxylic acid ethyl ester $$$$ CDXL12 12 13 0 0 0 0 0 0 0 0999 V2000 0.3265 0.4327 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3796 0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0273 0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3796 -0.8096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0273 -0.8096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3265 -1.2449 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3265 1.2449 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0804 0.4327 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7917 0.4327 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0804 -1.2449 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7917 0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7917 -0.8096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 2 0 0 4 2 1 0 0 5 3 1 0 0 6 5 2 0 0 7 1 1 0 0 8 2 2 0 0 9 3 1 0 0 10 4 2 0 0 11 8 1 0 0 12 11 2 0 0 6 4 1 0 0 10 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 156.224 > 573-98-8 > CP/10V-059 > C12H12 > 1,2-Dimethyl-naphthalene $$$$ CDXL12 11 10 0 0 0 0 0 0 0 0999 V2000 2.0087 1.1904 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -2.1367 0.0493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1379 -0.7777 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4234 -1.1904 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7072 -0.7772 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7101 0.0529 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4252 0.4619 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0013 0.4699 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7135 0.0576 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4257 0.4740 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.1379 0.0617 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 4 1 0 0 6 7 2 0 0 7 2 1 0 0 2 3 2 0 0 6 8 1 0 0 4 5 2 0 0 8 9 1 0 0 5 6 1 0 0 10 11 1 0 0 9 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 157.556 > CP-2031 > C9ClN > Methyl-phenethyl-amine Hydrochloride $$$$ CDXL12 12 13 0 0 0 0 0 0 0 0999 V2000 1.0688 -0.8202 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3651 -1.2328 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3546 0.4180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3598 0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0688 0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3598 -0.8202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3492 1.2434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0740 0.4075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7778 0.4233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0740 -1.2434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7778 0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7778 -0.8307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 5 2 0 0 4 3 1 0 0 5 1 1 0 0 6 2 1 0 0 7 3 1 0 0 8 4 2 0 0 9 5 1 0 0 10 6 2 0 0 11 8 1 0 0 12 10 1 0 0 6 4 1 0 0 12 11 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 158.2 > CP/10V-095 > C10H10N2 > 3,4-Dimethyl-cinnoline $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -0.3559 0.0013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3571 -0.8261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3577 -1.2390 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0741 -0.8256 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0712 0.0049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3558 0.4140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3534 1.2390 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 0.4136 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.0719 -1.2380 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7842 0.4201 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.7842 -0.8260 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 1 8 1 0 0 2 9 1 0 0 5 10 1 0 0 9 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 160.125 > 0-658 / 0- > C5H6F2N4 > 3,5-Difluoro-2-hydrazino-pyridin-4-ylamine $$$$ CDXL12 11 10 0 0 0 0 0 0 0 0999 V2000 0.0185 -0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5967 -0.5675 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5967 0.5834 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3845 1.3790 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3845 -1.3790 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3922 0.3766 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3922 -0.3607 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.5648 -0.5675 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5648 0.5781 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3922 0.5834 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3922 -0.5675 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 2 0 0 5 2 2 0 0 6 3 1 0 0 7 2 1 0 0 8 1 1 0 0 9 1 1 0 0 10 9 1 0 0 11 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 160.168 > 510-20-3 > CP/1V-018 > C7H12O4 > 2,2-Diethyl-malonic acid $$$$ CDXL12 12 13 0 0 0 0 0 0 0 0999 V2000 -2.1621 0.8108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1621 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4594 -0.4323 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7026 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7026 0.8108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4594 1.2431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.4323 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7026 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7026 0.8108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4594 -0.4323 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1621 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4594 -1.2431 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5 6 1 0 0 1 6 2 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 5 9 1 0 0 8 10 1 0 0 1 2 1 0 0 10 11 1 0 0 2 3 2 0 0 10 12 2 0 0 3 4 1 0 0 4 5 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 160.169 > 1646-26-0 > CP-1163 > C10H8O2 > 1-Benzofuran-2-yl-ethanone $$$$ CDXL12 12 13 0 0 0 0 0 0 0 0999 V2000 0.5783 0.0541 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0693 -0.6116 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5825 -1.2815 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.2038 -0.2080 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8279 0.8363 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2038 -1.0318 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2704 1.4479 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9195 0.2039 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6310 1.0152 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9195 -1.4479 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6310 -0.2080 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6310 -1.0360 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 2 0 0 4 1 1 0 0 5 1 1 0 0 6 4 1 0 0 7 5 2 0 0 8 4 2 0 0 9 5 1 0 0 10 6 2 0 0 11 8 1 0 0 12 11 2 0 0 3 6 1 0 0 12 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 160.173 > CP/3V-056 > C9H8N2O > 1-Benzoimidazol-1-yl-ethanone $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7164 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4287 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7164 -1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7164 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0013 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7164 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4287 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0013 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4287 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0013 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7164 2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0013 -2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 3 0 0 3 5 1 0 0 4 3 1 0 0 5 1 1 0 0 6 10 1 0 0 7 4 2 0 0 8 4 1 0 0 9 7 1 0 0 10 8 2 0 0 11 6 1 0 0 12 5 1 0 0 9 6 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 160.212 > SC-3413 > C11H12O > 1-Methyl-4-(1-methyl-prop-2-ynyloxy)-benzene $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 1.7861 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.6188 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5005 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5005 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 2 0 0 5 6 1 0 0 1 6 2 0 0 8 9 1 0 0 9 10 3 0 0 7 8 1 0 0 8 11 1 0 0 4 7 1 0 0 1 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 160.212 > SC-3413 > C11H12O > 1-Methyl-4-(1-methyl-prop-2-ynyloxy)-benzene $$$$ CDXL12 8 6 0 0 0 0 0 0 0 0999 V2000 -1.2735 0.9818 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6901 0.3985 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2735 -0.1849 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1068 0.9818 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -0.1068 -0.1849 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3204 -0.9818 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6901 0.0285 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1.2735 -0.5548 0.0000 K 0 3 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 4 1 0 0 2 5 1 0 0 2 3 1 0 0 5 6 2 0 0 5 7 1 0 0 M CHG 2 7 -1 8 1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 M END > 160.641 > CP/6V-036 > C4H6ClKO2 > potassium 2-chloro-2-methylpropanoate $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.3572 -0.4075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.8202 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.4180 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7859 -0.4075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5003 -0.8202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0716 -0.4075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0716 -0.8202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7859 -0.8202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0663 0.4180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4950 -0.4075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7859 0.8202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5003 0.4075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 2 0 0 4 7 1 0 0 5 4 2 0 0 6 2 1 0 0 7 1 1 0 0 8 6 2 0 0 9 6 1 0 0 10 8 1 0 0 11 9 2 0 0 12 11 1 0 0 12 10 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 161.2 > CP/1V-004 > C10H11NO > But-3-enoic acid phenylamide $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 0.6587 0.1844 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6587 -0.6112 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.2424 0.7061 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4174 0.6112 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2319 1.7494 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0264 -1.0380 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1329 2.2711 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0264 -1.8389 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7324 -0.6112 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4174 -1.0380 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7324 -2.2711 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4174 -1.8389 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 2 0 0 5 3 2 0 0 6 2 1 0 0 7 5 1 0 0 8 6 1 0 0 9 6 2 0 0 10 9 1 0 0 11 8 2 0 0 12 10 2 0 0 12 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 161.2 > CP/1V-014 > C10H11NO > But-2-enoic acid phenylamide $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7144 -0.1915 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7144 -1.0704 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0027 -1.4585 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 -1.0704 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 -0.1915 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0027 0.1915 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0027 1.0703 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0027 1.8953 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 0.7144 2.3375 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -1.3184 0.3585 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3184 0.3585 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0027 -2.3375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 6 1 0 0 6 7 1 0 0 1 10 1 0 0 5 11 1 0 0 3 12 1 0 0 1 2 2 0 0 7 8 3 0 0 2 3 1 0 0 8 9 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 M CHG 2 8 1 9 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 161.2 > 2904-57-6 > CP/5V-011 > C10H11NO > 2,4,6-Trimethyl-benzonitrile N-oxide $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7858 -0.0090 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7858 -0.8161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0797 -1.2513 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6211 -0.8161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6211 -0.0090 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0797 0.4263 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3803 0.4263 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3803 0.5909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0797 -2.0636 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0797 1.2386 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6348 1.6511 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3492 2.0636 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5 7 1 0 0 1 2 2 0 0 1 8 1 0 0 2 3 1 0 0 3 9 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 6 10 1 0 0 10 11 2 0 0 11 12 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 161.2 > 2958-62-5 > CP/6V-066 > C10H11NO > 2-Isocyanato-1,3,5-trimethyl-benzene $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -2.1418 0.0013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4269 0.4130 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7129 -0.0004 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7139 -0.8254 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0021 0.4113 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7160 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7127 -0.8247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4259 -1.2380 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1418 -0.8263 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1402 0.0029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4264 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4259 1.2380 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 3 5 1 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 6 1 0 0 2 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 161.2 > 1611-83-2 > 3-078 > C10H11NO > 2-Methyl-N-phenyl-acrylamide $$$$ CDXL12 12 13 0 0 0 0 0 0 0 0999 V2000 -1.7026 -0.5405 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7026 -1.3513 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9999 -1.7836 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2432 -1.3513 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2432 -0.5405 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9999 -0.1082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4594 -0.1082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2161 -0.3243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7026 0.3782 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.1621 1.0269 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4594 0.7025 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3783 1.7836 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 6 1 0 0 5 7 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 7 11 1 0 0 5 6 2 0 0 10 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 161.2 > CP-1080 > C10H11NO > 2-Methyl-5-phenyl-4,5-dihydro-oxazole $$$$ CDXL12 10 9 0 0 0 0 0 0 0 0999 V2000 -2.4989 -0.2087 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7849 0.2046 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0710 -0.2046 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3570 0.2087 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3570 -0.2004 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0710 0.2129 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 -0.1962 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4989 0.2213 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.0752 -1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7892 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 5 6 1 0 0 1 2 2 0 0 6 7 1 0 0 3 4 1 0 0 7 8 1 0 0 3 9 2 0 0 4 5 1 0 0 2 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 161.629 > CP-2010 > C7H12ClNO > N-(3-Chloro-propyl)-2-methyl-acrylamide $$$$ CDXL12 12 13 0 0 0 0 0 0 0 0999 V2000 -1.7597 0.0069 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7608 -0.8190 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0472 -1.2311 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0490 0.4190 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3348 0.0105 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3300 -0.8145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4561 -1.0648 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.9372 -0.3945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4483 0.2701 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7608 -0.3897 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6982 1.0548 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.5041 1.2311 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 5 4 2 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 5 1 0 0 9 11 2 3 0 4 1 1 0 0 8 10 2 0 0 5 6 1 0 0 2 3 1 0 0 3 6 2 0 0 11 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 162.145 > 607-28-3 > SC-2077A > C8H6N2O2 > 3-Hydroxyamino-1,3-dihydro-indol-2-one $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 0.3597 0.2042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3597 -0.6208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7838 -0.6208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.6209 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -1.8543 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3549 0.6167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3549 1.4417 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7838 1.4417 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7838 0.6167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0693 1.8543 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0693 0.2042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 7 1 0 0 1 2 1 0 0 3 6 1 0 0 1 5 1 0 0 2 3 1 0 0 3 4 2 0 0 7 8 2 0 0 9 10 1 0 0 7 12 1 0 0 8 11 1 0 0 11 9 2 0 0 10 12 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 162.228 > SC-9002 > C11H14O > 3-Methyl-1-phenyl-but-3-en-1-ol $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6853 0.2108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4232 -0.2109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4232 -1.0543 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6853 -1.4232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -1.0543 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.2109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6853 1.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4232 1.4232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6853 0.2108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 1.4232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4232 -0.2109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6853 1.0014 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 6 1 0 0 1 7 1 0 0 1 2 2 0 0 7 8 1 0 0 2 3 1 0 0 6 9 1 0 0 3 4 2 0 0 7 10 1 0 0 4 5 1 0 0 9 11 1 0 0 5 6 2 0 0 9 12 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 162.228 > CP-1071 > C11H14O > 1-(2-Isopropyl-phenyl)-ethanone $$$$ CDXL12 7 6 0 0 0 0 0 0 0 0999 V2000 -0.3233 -0.2138 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3768 0.2138 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3768 1.0315 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0823 0.2138 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -0.3233 -1.0315 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -0.7617 -0.9246 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.0823 -0.2138 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 2 0 0 4 1 1 0 0 5 1 1 0 0 6 1 1 0 0 7 2 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 M END > 162.402 > 594-65-0 > CP/9V-051 > C2H2Cl3NO > 2,2,2-Trichloro-acetamide $$$$ CDXL12 12 13 0 0 0 0 0 0 0 0999 V2000 -1.1993 1.5895 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1993 0.7644 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4146 0.5095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0703 1.1770 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4146 1.8444 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.1597 -0.2751 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7118 -0.8882 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4568 -1.6728 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3502 -1.8444 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9022 -1.2312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6472 -0.4467 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1993 0.1664 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 1 2 0 0 3 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 6 1 0 0 11 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 163.148 > 1-137 > C9H6FNO > 5-(2-Fluoro-phenyl)-oxazole $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0267 0.1944 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0267 1.8617 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -0.7298 -0.1892 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6765 -0.1892 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0267 1.0574 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6765 2.2932 0.0000 O 2 5 0 0 0 0 0 2 0 0 0 0 0.6765 -1.0521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7298 -1.0521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0267 -1.4302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4275 0.1944 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4275 0.1944 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0267 -2.2932 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 5 3 0 0 3 1 1 0 0 4 1 2 0 0 5 1 1 0 0 6 2 1 0 0 7 4 1 0 0 8 3 2 0 0 9 7 2 0 0 10 4 1 0 0 11 3 1 0 0 12 9 1 0 0 9 8 1 0 0 M ISO 1 6 18 M CHG 2 2 1 6 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 163.2 > CP/6V-046 > C10H11N(18O) > (mesitylmethylidyne)azane (18O)oxide $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.1808 -0.2012 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8530 0.1502 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6748 0.3183 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8530 0.9752 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6595 1.3266 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1808 -1.0262 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5151 -0.2012 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1401 1.3877 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5609 1.3877 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5609 -0.1706 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8530 -1.3877 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5151 -1.0262 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 2 1 0 0 5 3 2 0 0 6 1 1 0 0 7 2 1 0 0 8 4 1 0 0 9 4 1 0 0 10 3 1 0 0 11 6 2 0 0 12 11 1 0 0 12 7 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 163.216 > CP/6V-067 > C10H13NO > 1-(2-Dimethylamino-phenyl)-ethanone $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6927 0.0108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3967 -0.4192 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0114 -0.4192 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.6927 0.8225 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1548 0.0108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3967 -1.2307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7258 -0.0067 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4403 -0.4192 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1548 -0.0067 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1548 0.8183 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4403 1.2307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7258 0.8183 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 7 1 0 0 1 2 1 0 0 1 4 2 0 0 2 5 1 0 0 1 3 1 0 0 2 6 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 7 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 163.216 > CP/9V-029 > C10H13NO > N-Phenyl-isobutyramide $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -1.0236 -0.3953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3384 0.8169 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0236 0.4479 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3384 -0.8169 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3466 -0.3953 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3466 0.4479 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7694 0.4479 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0845 0.8169 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7596 -0.8066 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4839 -0.3748 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7694 -0.3953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4839 -0.8078 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 6 8 1 0 0 2 3 2 0 0 3 1 1 0 0 1 4 2 0 0 4 5 1 0 0 1 9 1 0 0 5 6 2 0 0 9 10 1 0 0 2 6 1 0 0 11 7 1 0 0 11 12 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 163.216 > Cp-1113 > C10H13NO > 3-(5-Ethyl-pyridin-2-yl)-propionaldehyde $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 2.5118 0.0302 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7996 -0.3822 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0847 -0.7947 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3699 -0.8249 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -1.0847 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3423 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0847 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7969 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7969 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5118 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5118 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 3 0 0 3 2 1 0 0 4 6 1 0 0 5 4 1 0 0 6 3 1 0 0 7 5 1 0 0 8 5 2 0 0 9 7 2 0 0 10 8 1 0 0 11 10 2 0 0 9 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 163.239 > SC-5120 > C9H9NS > 3-Phenylsulfanyl-propionitrile $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -2.1433 0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 1 0 0 4 5 2 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 3 8 2 0 0 9 10 1 0 0 9 12 1 0 0 9 11 1 0 0 6 9 1 0 0 1 2 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 163.259 > 39895-55-1 > SC-4111 > C11H17N > 4-tert-Butyl-benzylamine $$$$ CDXL12 12 14 0 0 0 0 0 0 0 0999 V2000 1.0834 0.3222 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4500 -0.7389 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2390 -0.5278 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2889 0.5889 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1333 -0.1555 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5000 0.7945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9278 0.0555 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6668 -0.1555 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2945 0.5889 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9278 1.4779 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6668 0.9056 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2333 -1.4779 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 1 1 0 0 4 1 1 0 0 5 4 1 0 0 6 4 1 0 0 7 5 1 0 0 8 9 2 0 0 9 6 1 0 0 10 6 1 0 0 11 1 2 0 0 12 2 2 0 0 2 5 1 0 0 10 7 1 0 0 8 7 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 164.158 > 129-64-6 > CP/2V-020 > C9H8O3 > 4-Oxa-tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 0.3541 2.0604 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3583 1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3583 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0666 2.4812 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3541 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3541 -1.6562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3666 2.4729 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0666 -0.4145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3583 -0.4145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3583 -1.2437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0666 -1.2437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3541 -2.4812 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 2 0 0 4 1 2 0 0 5 3 1 0 0 6 10 2 0 0 7 1 1 0 0 8 5 1 0 0 9 5 2 0 0 10 9 1 0 0 11 8 2 0 0 12 6 1 0 0 11 6 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 164.158 > 501-98-4 > SC-3019 > C9H8O3 > 3-(4-Hydroxy-phenyl)-acrylic acid $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -1.1086 -0.4053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4060 0.8379 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1086 0.4055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4060 -0.8379 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3509 -0.4053 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3509 0.4055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7562 -0.4053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7562 0.4055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0535 0.8379 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5129 -0.8379 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.8165 -0.8008 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5129 -0.3855 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 6 1 0 0 2 3 2 0 0 7 8 1 0 0 8 9 1 0 0 6 9 1 0 0 3 1 1 0 0 7 10 1 0 0 1 4 2 0 0 4 5 1 0 0 1 11 1 0 0 5 6 2 0 0 11 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 165.232 > CP-1109 > C10H15NO > 3-(5-Ethyl-pyridin-2-yl)-propan-1-ol $$$$ CDXL12 11 12 0 0 0 0 0 0 0 0999 V2000 0.0083 -0.4136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7067 -0.0020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7150 0.0062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4258 -0.4178 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4175 -1.2408 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0041 -1.2367 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7067 0.8210 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7192 0.8293 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0041 1.2408 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4258 -0.4136 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.4175 1.2326 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 2 0 0 4 3 1 0 0 5 6 2 0 0 6 1 1 0 0 7 2 2 0 0 8 3 1 0 0 9 8 2 0 0 10 2 1 0 0 11 7 1 0 0 5 4 1 0 0 9 7 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 165.62 > SC-9011 > C9H8ClN > 4-Chloro-5-methyl-1H-indole $$$$ CDXL12 11 12 0 0 0 0 0 0 0 0999 V2000 -0.3243 0.8378 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0810 0.4054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0810 -0.4053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3243 -0.8378 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3783 -0.4053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3783 0.4054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0808 -0.8378 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.7835 -0.8378 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.7835 -0.4053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7835 0.4054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7835 0.8378 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 1 6 1 0 0 5 7 1 0 0 1 2 2 0 0 3 8 1 0 0 2 11 1 0 0 2 3 1 0 0 7 9 1 0 0 3 4 2 0 0 9 10 2 0 0 6 10 1 0 0 4 5 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 165.62 > 162100-42-7 > CP-1212 > C9H8ClN > 6-Chloro-5-methyl-1H-indole $$$$ CDXL12 11 12 0 0 0 0 0 0 0 0999 V2000 -0.3162 0.3689 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0541 -0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0541 -0.8432 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3162 -1.2122 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3688 -0.8432 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3688 -0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0540 -1.2122 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7391 -0.8432 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7391 -0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3162 1.2122 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.7391 0.3689 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 1 6 1 0 0 5 7 1 0 0 2 11 1 0 0 1 2 2 0 0 7 8 1 0 0 2 3 1 0 0 8 9 2 0 0 6 9 1 0 0 3 4 2 0 0 1 10 1 0 0 4 5 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 165.62 > CP-1213 > C9H8ClN > 4-Chloro-5-methyl-1H-indole $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 1.7902 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4999 -0.4126 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0726 -0.4126 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 -1.2376 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3603 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7821 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4999 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7821 1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4999 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 4 1 0 0 4 7 1 0 0 5 1 1 0 0 6 4 1 0 0 7 5 1 0 0 8 3 2 0 0 9 3 1 0 0 10 8 1 0 0 11 9 2 0 0 12 11 1 0 0 12 10 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 166.174 > SC-3313 > C9H10O3 > Formic acid 2-hydroxy-2-phenyl-ethyl ester $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -1.7862 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 1 3 1 0 0 4 5 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 6 11 2 0 0 5 6 1 0 0 5 12 1 0 0 3 4 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 166.174 > SC-3313 > C9H10O3 > Formic acid 2-hydroxy-2-phenyl-ethyl ester $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -2.1411 -0.0045 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1423 -0.8318 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4275 -1.2447 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7110 -0.8313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7139 -0.0009 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4293 0.4082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0011 0.4143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7149 0.0045 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0042 1.2393 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4278 0.4197 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 2.1423 0.0072 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1.4278 1.2447 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 8 10 1 0 0 7 9 1 0 0 1 2 2 0 0 2 3 1 0 0 10 11 1 0 0 10 12 2 0 0 M CHG 2 10 1 11 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 167.162 > 15990-45-1 > 0-269/2 > C8H9NO3 > 2-Nitro-1-phenyl-ethanol $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7096 0.8186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7107 -0.0085 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0039 -0.4213 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7201 -0.0080 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7173 0.8222 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0021 1.2313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4288 1.2393 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4288 -0.4145 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -2.1432 -0.0019 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -1.4288 -1.2393 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4288 -0.4186 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1432 -0.0060 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 6 1 1 0 0 1 2 2 0 0 5 7 1 0 0 4 11 1 0 0 2 8 1 0 0 3 4 2 0 0 4 5 1 0 0 2 3 1 0 0 5 6 2 0 0 8 9 1 0 0 8 10 2 0 0 11 12 1 0 0 M CHG 2 8 1 9 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 167.162 > 13120-77-9 > CP-2020 > C8H9NO3 > 2-Methoxy-1-methyl-4-nitro-benzene $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -1.4210 -0.0021 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4210 -0.8271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7089 -1.2356 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0032 -0.8271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0032 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7089 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7168 1.2397 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7126 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4251 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1377 0.4188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1377 -1.2356 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7126 -1.2397 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5 6 1 0 0 6 7 2 0 0 1 2 1 0 0 5 8 1 0 0 1 6 1 0 0 8 9 1 0 0 2 3 2 0 0 9 10 2 0 0 3 4 1 0 0 2 11 1 0 0 4 5 2 0 0 4 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 167.165 > CP-2036 > C7H9N3O2 > 5-Allyl-2-amino-6-hydroxy-3H-pyrimidin-4-one $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 0.3562 -0.8292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3562 -0.0042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3562 0.4166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0687 -0.0042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3562 -1.2334 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0687 -0.8292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0687 0.4083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0687 -1.2417 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3562 1.2417 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0770 1.2333 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7812 -1.2417 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7812 -0.0084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 6 2 0 0 5 1 1 0 0 6 5 1 0 0 7 2 1 0 0 8 1 2 0 0 9 3 2 0 0 10 7 2 0 0 11 6 1 0 0 12 7 1 0 0 4 3 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 168.147 > 520-45-6 > CP/9V-054 > C8H8O4 > 3-Acetyl-6-methyl-pyran-2,4-dione $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7149 0.4138 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7161 -0.4136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0013 -0.8265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7151 -0.4131 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7122 0.4174 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0030 0.8265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4302 -0.8245 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4315 -1.6495 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0014 -1.6515 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4309 -0.8255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4315 -1.6505 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0056 1.6515 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 6 1 1 0 0 1 2 2 0 0 4 7 1 0 0 3 4 2 0 0 7 8 1 0 0 3 9 1 0 0 4 5 1 0 0 2 10 1 0 0 2 3 1 0 0 10 11 1 0 0 5 6 2 0 0 6 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 168.19 > 91-04-3 > SC-1006 > C9H12O3 > 2,6 his(hydroxy methyl)-p-cresol $$$$ CDXL12 12 11 0 0 0 0 0 0 0 0999 V2000 -0.3572 0.0000 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.1139 0.4323 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8166 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1139 1.2431 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3454 0.4323 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0480 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3454 1.2431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8166 -0.8108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5193 -1.2431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1139 -1.2431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8048 0.4323 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5193 0.0198 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 6 11 1 0 0 2 4 2 0 0 3 8 1 0 0 1 2 1 0 0 1 5 1 0 0 8 9 1 0 0 8 10 2 0 0 2 3 1 0 0 5 6 1 0 0 5 7 1 0 0 11 12 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 169.221 > CP-1022 > C9H15NO2 > 3-(3-Methyl-but-3-enamido) butanal $$$$ CDXL12 12 11 0 0 0 0 0 0 0 0999 V2000 -0.7086 0.4053 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4651 0.8377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1677 0.4053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4651 1.6483 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0060 0.8377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6966 0.4053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0060 1.6483 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1677 -0.4054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4651 -1.6483 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4651 -0.8377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4532 0.8377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1677 0.4252 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 6 11 1 0 0 2 4 2 0 0 3 8 1 0 0 1 2 1 0 0 1 5 1 0 0 9 10 1 0 0 8 10 2 0 0 2 3 1 0 0 5 6 1 0 0 5 7 1 0 0 11 12 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 169.221 > CP-1025 > C9H15NO2 > Pent-3-enoic acid (1-methyl-3-oxo-propyl)-amide $$$$ CDXL12 12 11 0 0 0 0 0 0 0 0999 V2000 -0.7208 0.6299 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0084 1.0462 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7082 0.6374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4207 1.0539 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1373 0.6451 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4345 1.0408 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1373 0.6082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1373 -0.2027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4345 -0.6352 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4345 1.8518 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4345 -1.4463 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7370 -1.8518 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 9 11 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 2 0 0 6 10 2 0 0 6 1 1 0 0 1 2 1 0 0 11 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 169.264 > CP-1005 > C10H19NO > Hex-3-enoic acid butylamide $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7083 -0.2146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0042 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7083 -0.2146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7083 0.6104 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7083 0.6104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0042 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4291 -0.6271 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0042 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4291 -0.6271 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7166 -1.8563 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7166 -1.8563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0042 1.8563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 1 1 0 0 5 8 1 0 0 6 2 1 0 0 7 1 2 0 0 8 4 1 0 0 9 3 2 0 0 10 6 2 0 0 11 6 1 0 0 12 8 1 0 0 5 3 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 170.163 > CP/8V-014 > C8H10O4 > 3-Acetyl-6-methyl-dihydro-pyran-2,4-dione $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0042 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0042 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7083 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7083 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7166 1.6500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6958 -1.6500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4208 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4208 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4208 0.4083 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4208 -0.4167 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7166 -0.8167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7166 0.8333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 1 1 0 0 5 4 2 0 0 6 3 2 0 0 7 12 1 0 0 8 7 2 0 0 9 4 1 0 0 10 3 1 0 0 11 2 1 0 0 12 1 1 0 0 11 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 170.163 > SC-2307 > C8H10O4 > Cyclohex-4-ene-1,2-dicarboxylic acid $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 -1.8375 0.8108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8375 0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1350 -0.4324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4323 0.0001 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4323 0.8108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1350 1.2431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4323 0.8108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4323 0.0001 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.1350 -0.4324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8375 0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8375 0.8108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1350 1.2431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1350 -1.2431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 7 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 7 12 1 0 0 1 6 1 0 0 9 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 170.211 > 56100-22-2 > CP-1129 > C11H10N2 > 6-Methyl-[2,2']bipyridinyl $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -1.7870 -0.4113 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7882 -1.2386 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0733 -1.6515 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3569 -1.2382 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3598 -0.4076 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0751 0.0015 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3531 0.0076 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0691 -0.4022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0722 -1.2272 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3593 -1.6424 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7882 -1.6370 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0776 0.8265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0776 1.6515 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 7 8 2 0 0 8 9 1 0 0 4 5 1 0 0 9 10 2 0 0 2 3 1 0 0 9 11 1 0 0 6 12 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 5 7 1 0 0 12 13 3 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 172.183 > SC-2306 > C10H8N2O > 3-(2-Cyano-phenyl)-acrylamide $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 0.7150 -1.4438 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0027 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0027 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7150 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4301 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7123 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7123 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4301 1.4438 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1424 0.2063 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4301 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4301 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1424 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1424 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 6 1 0 0 3 1 3 0 0 4 2 2 0 0 5 4 1 0 0 6 7 1 0 0 7 3 1 0 0 8 5 2 0 0 9 5 1 0 0 10 6 2 0 0 11 7 2 0 0 12 11 1 0 0 13 12 2 0 0 10 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 173.168 > SC-3219 > C10H7NO2 > 3-(2-Cyano-phenyl)-acrylic acid $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 1.4289 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 1.4438 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 0.2062 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7144 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7144 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.4438 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 1 4 2 0 0 1 5 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 6 11 2 0 0 12 13 3 0 0 7 12 1 0 0 3 6 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 173.168 > SC-3219 > C10H7NO2 > 3-(2-Cyano-phenyl)-acrylic acid $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 -1.7864 1.0299 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7876 0.2026 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0730 -0.2102 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0748 1.4427 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3594 1.0336 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3586 0.2067 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3567 -0.2041 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.2105 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0669 1.0405 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3510 1.4477 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7876 -0.1991 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0711 -1.0352 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3566 -1.4477 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 7 8 2 0 0 5 4 2 0 0 8 9 1 0 0 4 1 1 0 0 9 10 2 0 0 10 5 1 0 0 3 12 1 0 0 8 11 1 0 0 2 3 1 0 0 5 6 1 0 0 3 6 2 0 0 6 7 1 0 0 12 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 173.211 > 3033-80-5 > SC-9006 > C11H11NO > 8-Methoxy-2-trifluoromethyl-quinoline $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 -1.4382 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4382 -1.0170 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6816 -1.4494 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0211 -1.0170 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0211 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6816 0.2262 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7237 -1.4494 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4263 -1.0170 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4263 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7237 0.2262 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7237 1.0369 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4382 1.4494 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0093 1.4494 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 5 10 1 0 0 10 11 1 0 0 4 5 1 0 0 11 12 2 0 0 11 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 174.156 > 21905-86-2 > CP/10V-047 > C9H6N2O2 > Cinnoline-4-carboxylic acid $$$$ CDXL12 12 11 0 0 0 0 0 0 0 0999 V2000 -1.3807 0.0830 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7948 -0.5029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3807 -1.0889 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0022 -0.5029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5828 0.0830 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3807 -0.1271 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3657 0.8789 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6491 1.8848 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4321 1.0889 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5828 -1.0889 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3807 -0.8790 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3657 -1.8848 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 2 4 1 0 0 4 5 1 0 0 1 2 1 0 0 4 10 1 0 0 5 6 2 0 0 5 7 1 0 0 7 9 1 0 0 8 9 1 0 0 10 11 1 0 0 10 12 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 174.194 > CP/2V-010 > C8H14O4 > 2-Isopropyl-malonic acid monoethyl ester $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 0.0007 0.0003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7152 0.4128 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4297 0.0003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1441 0.4128 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8585 0.0003 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1441 1.2378 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1441 0.4121 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8581 0.0003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8585 -0.8255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1390 -1.2378 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7119 0.4122 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4228 0.0011 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4223 -0.8218 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 1 0 0 4 6 2 0 0 12 7 2 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 13 2 0 0 1 11 2 0 0 11 12 1 0 0 12 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 174.196 > 1552-94-9 > 3-083 > C11H10O2 > 5-Phenyl-penta-2,4-dienoic acid $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 1.4276 -0.1864 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4276 0.6233 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7298 -0.6233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0267 -0.1864 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0267 0.6233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7298 1.0547 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7298 -1.4489 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6765 -0.6233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6765 1.0547 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7298 1.8538 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0107 -1.8538 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4276 -0.1864 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4276 0.6233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 2 0 0 4 3 1 0 0 5 4 1 0 0 6 2 2 0 0 7 3 1 0 0 8 4 2 0 0 9 5 2 0 0 10 6 1 0 0 11 7 1 0 0 12 8 1 0 0 13 12 2 0 0 5 6 1 0 0 9 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 174.199 > CP/10V-049 > C10H10N2O > 1-Methoxy-4-methyl-phthalazine $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -1.8867 0.6092 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0184 0.6092 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4165 0.0127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2867 0.4441 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4165 -0.8024 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4301 1.2059 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4301 0.0127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0011 0.0317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0011 -0.7933 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7157 -1.2059 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4301 -0.7933 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4301 0.0317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7157 0.4441 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 7 1 0 0 2 3 1 0 0 1 2 2 0 0 3 4 1 0 0 4 8 1 0 0 6 1 1 0 0 3 5 2 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 8 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 175.227 > CP/9V-027 > C11H13NO > 3-Methyl-but-2-enoic acid phenylamide $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 0.3575 -0.8293 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0684 -0.4178 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0684 0.4095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3575 -0.4136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3575 0.8293 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3533 0.4095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7793 -0.8293 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7793 0.8293 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7793 -0.0020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0684 -0.8293 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0684 0.8210 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7793 -0.4178 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7793 0.4095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 1 1 0 0 5 6 1 0 0 6 4 1 0 0 7 2 2 0 0 8 3 1 0 0 9 3 1 0 0 10 4 2 0 0 11 6 2 0 0 12 10 1 0 0 13 12 2 0 0 5 3 1 0 0 13 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 175.227 > CP/6V-016 > C11H13NO > 3,3-Dimethyl-3,4-dihydro-1H-quinolin-2-one $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 0.0263 0.5962 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7116 0.2273 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.3968 0.5962 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3968 1.4396 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7116 1.8087 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0263 1.4396 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7116 1.8087 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3968 1.4396 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3968 0.5962 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7116 0.2273 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7116 -0.6161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0263 -0.9851 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0756 -1.8087 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 2 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 1 10 1 0 0 4 5 1 0 0 10 11 1 0 0 11 12 1 0 0 5 6 2 0 0 1 6 1 0 0 1 2 2 0 0 12 13 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 175.227 > CP-1141 > C11H13NO > (5,6,7,8-Tetrahydro-quinolin-8-yl)-acetaldehyde $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7094 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7106 -1.2401 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0038 -1.6527 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7200 -1.2396 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7171 -0.4096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0020 -0.0006 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4284 0.0074 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.4284 -1.6500 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.4284 -1.6459 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.4284 0.0032 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -0.0041 0.8278 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0041 1.6527 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 6 1 1 0 0 6 11 1 0 0 1 2 2 0 0 5 7 1 0 0 3 4 2 0 0 4 8 1 0 0 2 9 1 0 0 4 5 1 0 0 1 10 1 0 0 2 3 1 0 0 5 6 2 0 0 11 12 3 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 176.071 > 16297-07-7 > CP-2007 > C6F4N2 > 2,3,5,6-Tetrafluoro-isonicotinonitrile $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 1.7862 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3573 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 -0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3573 -1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 1 5 2 0 0 1 6 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 7 12 2 0 0 4 7 1 0 0 4 13 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 176.169 > 17812-07-6 > SC-3308 > C10H8O3 > 4-Oxo-4-phenyl-but-2-enoic acid $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 0.7169 0.4075 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7169 -0.4075 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0026 0.8149 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4207 -0.8202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4207 -1.6403 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7117 0.4021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1351 -0.4075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0079 1.6403 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4207 0.8149 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7117 -0.4233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1351 0.4021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4207 -0.8361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1351 -0.4233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 2 0 0 4 2 1 0 0 5 4 2 0 0 6 3 1 0 0 7 4 1 0 0 8 3 1 0 0 9 6 2 0 0 10 6 1 0 0 11 9 1 0 0 12 10 2 0 0 13 12 1 0 0 13 11 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 176.215 > CP/10V-097 > C10H12N2O > Acetic acid (1-phenyl-ethylidene)-hydrazide $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 -1.0346 0.6982 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0346 -0.1268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3201 -0.5394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3944 -0.1268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3944 0.6982 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3201 1.1106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1914 -0.3404 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.6406 0.3515 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1214 0.9927 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4870 -1.1106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4645 0.3947 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7502 -0.5394 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4645 -0.1268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 7 10 1 0 0 8 11 1 0 0 2 12 1 0 0 1 2 2 0 0 12 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 176.215 > 3-127 > C10H12N2O > 6-Methoxy-1,2-dimethyl-1H-benzoimidazole $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 0.0663 1.0469 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0621 0.2219 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8454 -0.0370 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.3338 0.6280 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8522 1.2978 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3600 1.0473 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3612 0.2199 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6463 -0.1928 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6481 1.4601 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2497 -0.7485 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8322 -1.4601 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0746 1.4596 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.0746 -0.7542 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 6 7 2 0 0 2 3 1 0 0 7 8 1 0 0 8 2 2 0 0 3 4 1 0 0 1 9 2 0 0 9 6 1 0 0 4 5 1 0 0 3 10 1 0 0 5 1 1 0 0 10 11 1 0 0 1 2 1 0 0 6 12 1 0 0 10 13 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 176.215 > 4993-96-8 > CP-2058 > C10H12N2O > 1-(5-Amino-2,3-dihydro-indol-1-yl)-ethanone $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 0.3604 0.4084 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7771 -0.4166 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0646 -0.8208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7771 0.4084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3604 -0.4166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0646 0.8291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3604 0.8209 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4979 0.4041 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.0729 0.4041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4979 -0.8291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7854 0.8166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 4 1 0 0 3 5 1 0 0 4 6 1 0 0 5 1 1 0 0 6 1 1 0 0 7 1 1 0 0 8 11 1 0 0 9 7 1 0 0 10 2 1 0 0 11 9 1 0 0 2 3 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 176.687 > CP/12V-012 > C8H17ClN2 > 1-(3-Chloro-propyl)-4-methyl-piperazine $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.8397 0.0026 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4295 -0.7131 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6090 -0.7158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1925 -0.0043 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.6028 0.7114 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4295 0.7158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5211 -0.4160 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2369 -0.0016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9527 -0.4160 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6685 -0.0016 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -2.6685 0.0067 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 4 7 1 0 0 7 8 1 0 0 1 2 1 0 0 8 9 1 0 0 1 6 1 0 0 9 10 1 0 0 2 3 1 0 0 1 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 176.687 > CP-2009 > C8H17ClN2 > 1-(3-Chloro-propyl)-4-methyl-piperazine dihydrochloride $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 1.4285 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7163 0.8249 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4285 -0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7163 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1461 0.8249 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4285 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8556 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4285 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8556 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8556 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 1 1 0 0 4 1 2 0 0 5 2 2 0 0 6 1 1 0 0 7 5 1 0 0 8 6 1 0 0 9 7 2 0 0 10 7 1 0 0 11 9 1 0 0 12 10 2 0 0 13 12 1 0 0 11 13 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 177.2 > SC-3220 > C10H11NO2 > Styryl-carbamic acid methyl ester $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 -0.7172 -0.6498 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7172 -1.4741 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0660 -0.3943 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0660 -1.7270 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5523 -1.0620 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3849 -1.9578 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3215 0.3915 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3849 -0.1635 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1294 0.5619 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2308 1.0015 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0247 1.7902 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3849 1.3450 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8326 1.9578 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8820 -0.2625 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 3 1 0 0 6 2 2 0 0 3 7 1 1 0 8 1 1 0 0 9 7 2 0 0 10 7 1 0 0 11 10 2 0 0 12 9 1 0 0 13 11 1 0 0 3 14 1 6 0 4 5 1 0 0 12 13 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 177.2 > SC-5132 > C10H11NO2 > (4S)-3-methyl-4-phenyl-1,3-oxazolidin-2-one $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -2.1419 0.4070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1431 -0.4203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4282 -0.8331 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7118 -0.4198 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7147 0.4106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4300 0.8198 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0018 0.8258 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7142 0.4160 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4271 0.8312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1431 0.4214 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4240 1.6562 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0032 -0.8312 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0057 -1.6562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 8 2 0 0 8 9 1 0 0 4 5 1 0 0 9 10 1 0 0 2 3 1 0 0 5 6 2 0 0 9 11 2 0 0 6 1 1 0 0 4 12 1 0 0 1 2 2 0 0 5 7 1 0 0 3 4 2 0 0 12 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 177.2 > SC-1506 > C10H11NO2 > 3-(2-Methoxy-phenyl)-acrylamide $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 1.4290 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 -0.0000 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 1 4 2 0 0 1 5 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 6 11 2 0 0 12 13 1 0 0 7 12 1 0 0 3 6 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 177.2 > SC-3216 > C10H11NO2 > 3-(2-Methoxy-phenyl)-acrylamide $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 -0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8578 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8578 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8578 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 1 3 2 0 0 1 4 1 0 0 5 6 2 0 0 6 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 7 12 2 0 0 2 5 1 0 0 4 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 177.2 > SC-3220 > C10H11NO2 > Styryl-carbamic acid methyl ester $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 1.7245 0.2297 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3121 0.9442 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5051 0.7727 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4189 -0.0478 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1725 -0.3834 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6475 1.6977 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2956 -0.4603 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2956 -1.2853 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0101 -1.6977 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7245 -1.2853 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7245 -0.4603 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0101 -0.0478 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1080 1.3247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 1 5 1 0 0 2 6 2 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 7 12 2 0 0 4 7 1 6 0 3 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 177.2 > SC-5132 > C10H11NO2 > (4S)-3-methyl-4-phenyl-1,3-oxazolidin-2-one $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 0.0662 1.0469 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0620 0.2219 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8454 -0.0370 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.3337 0.6280 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8521 1.2978 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3601 1.0473 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3612 0.2199 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6464 -0.1928 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6482 1.4601 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2496 -0.7485 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8321 -1.4601 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0746 1.4596 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0746 -0.7542 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 6 7 2 0 0 2 3 1 0 0 7 8 1 0 0 8 2 2 0 0 3 4 1 0 0 1 9 2 0 0 9 6 1 0 0 4 5 1 0 0 3 10 1 0 0 5 1 1 0 0 10 11 1 0 0 1 2 1 0 0 6 12 1 0 0 10 13 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 177.2 > CP-2061 > C10H11NO2 > 1-(5-Hydroxy-2,3-dihydro-indol-1-yl)-ethanone $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -0.3469 -0.2103 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0300 0.1524 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0300 1.0037 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3942 0.1524 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0825 -0.2103 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0825 -1.0563 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3469 -1.0563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7184 -0.2103 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7657 1.4346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2996 1.4346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7657 0.1524 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0300 -1.4346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7184 -1.0563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 2 1 0 0 4 1 1 0 0 5 4 1 0 0 6 5 2 0 0 7 1 1 0 0 8 2 1 0 0 9 3 1 0 0 10 3 1 0 0 11 5 1 0 0 12 7 2 0 0 13 12 1 0 0 13 8 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 177.243 > CP/6V-022 > C11H15NO > 1-(2-Dimethylamino-phenyl)-propan-2-one $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -0.7132 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7132 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7157 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7157 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4252 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1372 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4252 -1.6457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1397 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4277 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1397 0.4125 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4277 1.6457 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 2 7 1 0 0 7 8 1 0 0 7 9 1 0 0 7 10 1 0 0 5 11 1 0 0 11 12 1 0 0 11 13 2 0 0 M END > 177.243 > 56108-12-4 $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -0.7130 0.4102 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7142 -0.4171 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0006 -0.8299 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7170 -0.4166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7141 0.4138 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0012 0.8230 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -0.8290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1430 -0.4159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4296 -1.6540 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6418 -0.0319 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4271 0.8290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1430 0.4192 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4239 1.6540 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 2 7 1 0 0 7 8 1 0 0 7 9 1 0 0 7 10 1 0 0 5 11 1 0 0 11 12 1 0 0 11 13 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 177.243 > 56108-12-4 > 0-36 > C11H15NO > 4-tert-Butyl-benzamide $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 0.0270 0.2161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7296 -0.2162 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4324 0.2161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4324 1.0268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7296 1.4594 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0270 1.0268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6755 1.4594 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4324 1.0268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4324 0.2161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6755 -0.2162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6755 -1.0269 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0270 -1.4594 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7296 -1.0269 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 1 10 1 0 0 4 5 1 0 0 10 11 1 0 0 5 6 2 0 0 11 12 1 0 0 1 6 1 0 0 12 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 177.243 > CP-1138 > C11H15NO > 2-(5,6,7,8-Tetrahydro-quinolin-8-yl)-ethanol $$$$ CDXL12 10 9 0 0 0 0 0 0 0 0999 V2000 -0.8260 0.4102 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8271 -0.4167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1127 -0.8293 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6033 -0.4162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6005 0.4138 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1145 0.8228 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1208 -1.6512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5450 -0.8225 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -0.1208 1.6512 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.5450 0.2561 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 2 3 1 0 0 3 7 1 0 0 2 8 1 0 0 3 4 2 0 0 6 9 1 0 0 1 2 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 178.059 > 7745-89-3 > CP-2039 > C7H9Cl2N > 3-Chloro-4-methyl-phenylamine hydrochloride $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 0.0043 -0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4103 0.7156 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2356 0.7132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6472 -0.0041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2273 -0.7205 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4034 -0.7146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4722 -0.0079 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8293 0.0026 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6504 0.0060 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8879 0.7047 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4754 0.0060 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8879 0.7205 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8879 -0.7085 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 7 10 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 4 7 1 0 0 3 4 2 0 0 1 8 1 0 0 8 9 2 0 0 9 11 1 0 0 11 12 1 0 0 11 13 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 178.185 > 943-89-5 > CP/2V-013 > C10H10O3 > 3-(4-Methoxy-phenyl)-acrylic acid $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 0.3588 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3588 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0739 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3588 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0739 2.2688 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3588 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3588 -1.4438 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0711 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0711 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3588 -2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 2 1 0 0 4 1 1 0 0 5 3 2 0 0 6 4 1 0 0 7 3 1 0 0 8 6 1 0 0 9 4 2 0 0 10 6 2 0 0 11 8 1 0 0 12 13 2 0 0 13 9 1 0 0 12 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 178.185 > 1011-54-7 > SC-3302 > C10H10O3 > 3-(2-Methoxy-phenyl)-acrylic acid $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 0.8642 0.3811 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3394 1.2805 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1728 0.3728 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5845 -0.0270 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8850 -0.0437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2967 0.3936 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.5887 -0.8516 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.5970 0.3686 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8850 -0.8683 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3092 -1.2555 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5970 -1.2805 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3092 -0.0437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3092 -0.8683 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 3 1 0 0 6 4 2 0 0 7 4 1 0 0 8 5 2 0 0 9 5 1 0 0 10 7 1 0 0 11 9 2 0 0 12 8 1 0 0 13 11 1 0 0 3 2 1 0 0 12 13 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 178.185 > SC-3106 > C10H10O3 > 3-Phenyl-oxirane-2-carboxylic acid methyl ester $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 -0.0000 1.1822 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4125 0.4678 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4125 0.4678 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1270 0.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1270 -0.7697 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8415 0.4678 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1270 0.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1270 -0.7697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8415 -1.1822 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5559 -0.7697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5559 0.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8415 0.4678 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5559 0.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 1 3 1 0 0 4 5 2 0 0 4 6 1 0 0 2 4 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 7 12 2 0 0 3 7 1 0 0 6 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 178.185 > SC-3106 > C10H10O3 > 3-Phenyl-oxirane-2-carboxylic acid methyl ester $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 -0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7144 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7144 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 1 4 2 0 0 1 5 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 6 11 2 0 0 12 13 1 0 0 7 12 1 0 0 3 6 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 178.185 > SC-3302 > C10H10O3 > 3-(2-Methoxy-phenyl)-acrylic acid $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 0.7146 0.1676 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2962 0.7534 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.9189 1.4876 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1040 1.3556 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0222 0.5398 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0010 -0.2469 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0032 -1.0695 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7033 -1.4821 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4225 -0.2541 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4214 -0.2510 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4225 -1.0760 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7097 -1.4876 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7115 0.1606 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 1 0 0 6 1 1 0 0 7 8 1 0 0 9 1 1 0 0 4 5 1 0 0 5 1 1 0 0 10 11 2 0 0 6 7 1 0 0 11 12 1 0 0 12 7 2 0 0 1 2 1 0 0 6 13 2 0 0 13 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 178.228 > CP-2017 > C11H14O2 > 2-Methyl-2-o-tolyl-[1,3]dioxolane $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -0.9535 -0.2908 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1603 -1.0852 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6746 -0.5250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1645 -0.7479 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.5500 -0.3354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2645 -0.7479 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9790 0.4896 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2645 0.9020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9790 -0.3354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5500 0.4896 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1821 0.5019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9790 0.7154 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.5987 1.0852 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 4 1 0 0 4 5 1 0 0 1 2 1 0 0 1 11 1 0 0 1 3 1 0 0 5 6 2 0 0 7 8 1 0 0 5 10 1 0 0 6 9 1 0 0 9 7 2 0 0 8 10 2 0 0 11 12 1 0 0 11 13 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 179.216 > 59081-61-7 > CP/4V-028 > C10H13NO2 > 2-Methyl-2-phenylamino-propionic acid $$$$ CDXL12 14 16 0 0 0 0 0 0 0 0999 V2000 0.6061 0.0752 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0777 -0.6606 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0311 0.6606 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6061 -0.2876 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6528 0.2876 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3989 0.0752 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0311 1.5052 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0777 -1.5103 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3420 -0.6606 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3989 0.6606 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3989 1.5052 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3420 -1.5103 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6061 -1.8729 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6528 1.8729 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 2 0 0 5 3 2 0 0 6 1 2 0 0 7 3 1 0 0 8 2 1 0 0 9 4 1 0 0 10 5 1 0 0 11 14 1 0 0 12 13 1 0 0 13 8 2 0 0 14 7 2 0 0 4 5 1 0 0 10 11 2 0 0 12 9 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 179.217 > CP/7V-014 > C13H9N > 9H-Fluoren-9-ylamine $$$$ CDXL12 14 16 0 0 0 0 0 0 0 0999 V2000 1.1155 -1.0800 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3900 0.1964 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3900 -0.1964 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1155 -0.1964 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3900 -1.4728 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3900 -1.0800 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1100 0.1964 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3900 1.0855 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8355 0.1964 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1100 -1.4728 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1155 1.4728 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8355 -0.1964 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8355 -1.0800 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8355 1.0855 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 4 2 0 0 3 6 1 0 0 4 1 1 0 0 5 1 2 0 0 6 5 1 0 0 7 3 2 0 0 8 2 1 0 0 9 4 1 0 0 10 6 2 0 0 11 14 1 0 0 12 13 2 0 0 13 10 1 0 0 14 9 2 0 0 3 2 1 0 0 8 11 2 0 0 7 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 179.217 > CP/8V-016 > C13H9N > Phenanthridine $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.3548 0.4126 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 2.4999 0.3877 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7876 -0.0247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 1.2376 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0726 0.3575 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3603 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7821 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7821 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4999 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4999 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 3 0 0 3 6 1 0 0 4 1 2 0 0 5 1 1 0 0 6 7 1 0 0 7 1 1 0 0 8 5 1 0 0 9 5 2 0 0 10 8 2 0 0 11 9 1 0 0 12 11 2 0 0 12 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 179.239 > SC-5105 > C9H9NOS > 3-Benzenesulfinyl-propionitrile $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 1.7862 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 -0.4125 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.4125 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 1 4 3 0 0 5 6 2 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 7 12 2 0 0 5 7 1 0 0 3 5 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 179.239 > SC-5105 > C9H9NOS > 3-Benzenesulfinyl-propionitrile $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -0.3516 -0.1998 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1028 0.2317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1028 1.0362 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 0.2317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0548 -0.1998 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0548 -1.0095 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 -1.0095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8060 -0.1998 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4049 1.4464 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8060 1.4358 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8060 0.2317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1028 -1.4464 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8060 -1.0095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 2 1 0 0 4 1 1 0 0 5 4 1 0 0 6 5 1 0 0 7 1 1 0 0 8 2 1 0 0 9 3 1 0 0 10 3 1 0 0 11 5 1 0 0 12 7 2 0 0 13 12 1 0 0 13 8 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 179.259 > CP/6V-059 > C11H17NO > 1-(2-Dimethylamino-phenyl)-propan-2-ol $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -0.3315 1.2566 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3315 0.4316 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0975 -0.0054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0975 -0.8251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3315 -1.2619 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3803 -0.8251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3803 -0.0054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3830 1.6690 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3830 2.4940 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0975 1.2566 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3315 -2.0815 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -1.0459 -2.4940 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 0.3830 -2.4940 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 4 5 2 0 0 8 10 1 0 0 5 6 1 0 0 6 7 2 0 0 2 7 1 0 0 2 1 1 0 0 5 11 1 0 0 2 3 2 0 0 1 8 1 0 0 3 4 1 0 0 8 9 2 0 0 11 12 1 0 0 11 13 2 0 0 M CHG 2 11 1 12 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 180.161 > 104-04-1 > CP/2V-004 > C8H8N2O3 > N-(4-Nitro-phenyl)-acetamide $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 0.3575 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3603 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3575 -0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0726 0.4126 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3603 1.2376 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7876 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7848 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4999 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4999 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7876 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4999 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 2 0 0 4 2 1 0 0 5 1 1 0 0 6 2 1 0 0 7 4 2 0 0 8 4 1 0 0 9 5 1 0 0 10 9 1 0 0 11 7 1 0 0 12 8 2 0 0 13 12 1 0 0 11 13 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 180.2 > 4358-88-7 > SC-5130 > C10H12O3 > Hydroxy-phenyl-acetic acid ethyl ester $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 0.4390 0.4178 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4349 -0.4071 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2182 -0.6661 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7067 -0.0011 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2250 0.6687 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9859 0.4265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9901 -0.3984 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2816 -0.8122 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2733 0.8377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4839 1.4521 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4693 -1.4521 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.6994 0.8409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7067 -0.8073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 1 1 0 0 6 7 2 0 0 6 9 1 0 0 7 8 1 0 0 8 2 1 0 0 1 9 1 0 0 5 10 2 0 0 3 11 2 0 0 6 12 1 0 0 7 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 180.2 > 5438-24-4 > 3-077 > C10H12O3 > 5,6-Dimethyl-3a,4,7,7a-tetrahydro-isobenzofuran-1,3-dione $$$$ CDXL12 14 16 0 0 0 0 0 0 0 0999 V2000 0.0859 -0.4881 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6684 0.1110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6740 0.1110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6740 0.9097 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6684 0.9097 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0859 -1.3424 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3728 -0.3273 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3728 -0.3273 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3728 1.3424 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3728 1.3424 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0718 0.9097 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0718 0.1110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0718 0.9097 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0718 0.1110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 1 0 0 5 2 2 0 0 6 1 2 0 0 7 3 2 0 0 8 2 1 0 0 9 4 2 0 0 10 5 1 0 0 11 14 1 0 0 12 7 1 0 0 13 12 2 0 0 14 8 2 0 0 5 4 1 0 0 13 9 1 0 0 10 11 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 180.202 > 486-25-9 > CP/2V-036 > C13H8O > Fluoren-9-one $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -2.4949 -0.2110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4960 -1.0384 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7812 -1.4513 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0648 -1.0379 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0676 -0.2074 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7830 0.2016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3559 0.2097 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3565 -0.2027 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0690 0.2138 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7815 -0.1986 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4960 0.2138 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0648 1.0388 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3503 1.4513 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 5 7 1 0 0 3 4 2 0 0 7 8 2 0 0 8 9 1 0 0 9 12 1 0 0 9 10 1 0 0 4 5 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 10 11 1 0 0 12 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 180.204 > CP-2044 > C9H12N2O2 > Dimethoxymethyl-pyridin-3-ylmethylene-amine $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -0.7099 0.4063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7110 -0.4211 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0039 -0.8340 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7204 -0.4206 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7176 0.4099 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0021 0.8192 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4293 0.8272 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4251 1.6521 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4293 -0.8272 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -2.1438 -0.4146 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -1.4293 -1.6521 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4293 -0.8313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1438 -0.4187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 7 1 0 0 4 12 1 0 0 2 9 1 0 0 3 4 2 0 0 7 8 2 0 0 4 5 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 9 10 1 0 0 9 11 2 0 0 12 13 1 0 0 M CHG 2 9 1 10 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 181.145 > 136507-15-8 > CP-2024 > C8H7NO4 > 2-Methoxy-4-nitro-benzaldehyde $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -1.0132 -0.3861 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2912 0.8001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0132 0.4390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2912 -0.7987 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3793 -0.3861 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3793 0.4390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7718 -0.3861 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7718 0.4390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1013 0.8001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4422 -0.7987 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -1.7268 -0.8001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4422 -0.3892 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 6 1 0 0 2 3 2 0 0 7 8 1 0 0 8 9 1 0 0 6 9 1 0 0 3 1 1 0 0 7 10 1 0 0 1 4 2 0 0 4 5 1 0 0 1 11 1 0 0 5 6 2 0 0 11 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 181.298 > CP1110 > C10H15NS > 3-(5-Ethyl-pyridin-2-yl)-propane-1-thiol $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 1.0726 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3603 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0726 1.2376 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7902 -0.0000 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4999 0.4126 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7821 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7821 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4999 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4999 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 2 0 0 4 1 2 0 0 5 1 1 0 0 6 3 1 0 0 7 5 1 0 0 8 6 1 0 0 9 6 2 0 0 10 8 2 0 0 11 9 1 0 0 12 11 2 0 0 12 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 181.619 > SC-3303 > C9H8ClNO > N-chloro Cinnamamide $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3573 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 -0.0000 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 0.4125 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 1 0 0 5 6 2 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 4 9 2 0 0 1 10 2 0 0 1 11 1 0 0 11 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 181.619 > SC-3303 > C9H8ClNO > N-chloro Cinnamamide $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -1.7865 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7876 -0.4142 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0728 -0.8271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3565 -0.4137 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3593 0.4168 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0747 0.8259 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0731 -1.6521 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 0.3588 -0.8251 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0725 -0.4115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7876 -0.8229 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0712 0.4135 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7850 0.8271 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7850 1.6521 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 4 8 1 0 0 8 9 1 0 0 4 5 1 0 0 9 10 2 0 0 2 3 1 0 0 9 11 1 0 0 11 12 2 3 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 3 7 1 0 0 12 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 182.152 > SC-10-02 > C8H7FN2O2 > N-(2-Fluoro-phenyl)-2-hydroxyamino-acetamide $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -1.7808 0.4081 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7819 -0.4189 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0674 -0.8317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3512 -0.4185 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3540 0.4117 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 0.8207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3574 -0.8290 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0755 -1.6537 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.0697 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0655 0.4123 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7819 -0.8248 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7777 0.8287 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7777 1.6537 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 4 7 1 0 0 3 4 2 0 0 3 8 1 0 0 7 9 1 0 0 4 5 1 0 0 9 10 1 0 0 10 12 2 3 0 2 3 1 0 0 9 11 2 0 0 5 6 2 0 0 6 1 1 0 0 12 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 182.152 > CP-2029 > C8H7FN2O2 > N-(2-Fluoro-phenyl)-2-hydroxyamino-acetamide $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 -1.7096 -0.1669 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9128 0.0463 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1103 -0.1669 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2657 0.5233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2833 0.5233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4863 0.7367 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9128 1.4324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1103 -1.0199 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6042 -1.4324 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.8248 -1.4324 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8998 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7096 -0.0490 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6311 -0.9862 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2 7 1 0 0 2 3 1 0 0 3 8 1 6 0 4 11 1 6 0 3 4 1 0 0 1 5 2 0 0 2 1 1 6 0 6 5 1 1 0 4 6 1 0 0 6 7 1 0 0 8 9 1 0 0 8 10 2 0 0 11 12 1 0 0 11 13 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 182.173 > CP/2V-014 > C9H10O4 > Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid $$$$ CDXL12 13 15 0 0 0 0 0 0 0 0999 V2000 0.1805 -0.8172 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.8511 -0.0714 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4503 0.0435 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0215 -0.0714 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2084 0.3294 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6522 0.3294 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2203 0.4444 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4503 0.8172 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7361 -0.5003 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1365 -0.5033 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4042 -0.1895 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2563 -0.6112 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8511 -0.1843 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5 7 1 0 0 7 8 1 0 0 3 8 1 0 0 3 4 1 0 0 2 9 1 0 0 4 5 1 0 0 4 10 1 0 0 10 1 2 0 0 9 10 1 0 0 5 11 1 0 0 2 6 1 0 0 2 3 1 0 0 6 7 1 0 0 11 12 2 0 0 11 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 182.173 > CP/2V-015 > C9H10O4 > 5-Oxo-4-oxa-tricyclo[4.2.1.03,7]nonane-9-carboxylic acid $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -0.0013 -1.2421 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7149 -0.0019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7161 -0.8292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7151 -0.8288 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7122 0.0018 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0032 0.4109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4302 -1.2401 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.1439 -0.8265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4251 0.4170 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 2.1395 0.0045 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1.4251 1.2421 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4295 0.4105 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1439 -0.0020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 6 2 1 0 0 2 12 1 0 0 5 9 1 0 0 4 7 1 0 0 7 8 1 0 0 2 3 2 0 0 3 1 1 0 0 1 4 2 0 0 4 5 1 0 0 9 10 1 0 0 9 11 2 0 0 12 13 1 0 0 M CHG 2 9 1 10 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 182.177 > 3360-79-0 > 7-162 > C8H10N2O3 > (4-Methoxy-2-nitro-phenyl)-methyl-amine $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -1.0333 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6200 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6200 0.7140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6200 -0.7140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2067 0.7140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2067 -0.7140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4466 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8600 -0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0333 -1.4279 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0333 1.4279 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8600 -0.7140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8600 0.7140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2337 -0.8017 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 6 1 0 0 3 1 2 0 0 4 1 1 0 0 5 3 1 0 0 6 4 2 0 0 7 2 1 0 0 8 1 1 0 0 9 4 1 0 0 10 3 1 0 0 11 7 1 0 0 12 7 1 0 0 13 7 1 0 0 5 2 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 182.216 > 20481-17-8 > SC-2110 > C10H14O3 > 5-t-Butylpyrogallol $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 0.2090 0.7119 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6142 0.7172 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0286 0.0080 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6209 -0.7069 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2054 -0.7082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6161 0.0015 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8536 0.0124 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6249 1.4243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4499 1.4204 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6170 -1.4232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4420 -1.4243 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4411 -0.0002 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8536 0.7143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 1 8 1 0 0 8 9 1 0 0 6 12 1 0 0 4 5 1 0 0 5 10 1 0 0 2 3 1 0 0 10 11 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 3 7 1 0 0 12 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 182.216 > SC-1003 > C10H14O3 > 2,6-bis(hydroxymethyl)-4-methyl anisole $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.1605 -0.7438 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.5535 -0.3304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2673 -0.7396 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9813 -0.3262 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7492 -1.3282 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4240 -1.3282 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6619 -0.0886 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3453 0.6731 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6646 1.2214 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9813 0.4597 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8468 1.3282 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4799 -0.1953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 5 2 0 0 2 3 1 0 0 1 6 2 0 0 1 2 1 0 0 3 4 2 0 0 1 7 1 0 0 7 8 2 0 0 9 10 1 0 0 7 12 1 0 0 8 11 1 0 0 11 9 2 0 0 10 12 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 182.239 > 16212-05-8 > SC-1509 > C9H10O2S > (Prop-2-ene-1-sulfonyl)-benzene $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 1.4285 -0.8254 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -1.4285 -0.8254 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -0.7142 -0.4127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7142 -0.4127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.8254 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7142 0.4022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7142 0.4127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4285 -1.6507 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -2.1428 -0.4127 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 0.0000 0.8254 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4285 -1.6507 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1428 -0.4127 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.6507 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 5 1 0 0 4 1 1 0 0 5 4 2 0 0 6 10 1 0 0 7 4 1 0 0 8 1 1 0 0 9 2 1 0 0 10 7 2 0 0 11 2 2 0 0 12 1 2 0 0 13 10 1 0 0 3 6 2 0 0 M CHG 5 1 1 2 1 8 -1 9 -1 13 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 183.099 > CP/10V-104 > C6H3N2O5- > 3,5-Dinitro-phenol anion $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 0.3573 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3707 0.5945 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3707 -0.2304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3573 -0.6187 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0852 -0.2304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0852 0.5945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0986 -0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3573 1.8562 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8131 -0.6187 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0718 -1.8562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3573 -1.4436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8131 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0986 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 13 1 0 0 4 11 1 0 0 2 3 1 0 0 5 9 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 3 7 2 0 0 1 2 1 0 0 1 8 2 0 0 10 11 1 0 0 12 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 183.208 > 41740-15-2 > CP-1200 > C8H13N3O2 > 6-Amino-1,3-diethyl-1H-pyrimidine-2,4-dione $$$$ CDXL12 13 12 0 0 0 0 0 0 0 0999 V2000 1.0654 -2.7258 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0677 -1.9073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3600 -1.4963 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3625 -0.6783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3449 -0.2676 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7728 -3.1366 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4223 1.8195 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3459 2.2585 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0594 1.8195 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0594 0.9963 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3459 0.5574 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3459 3.1366 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7728 0.5574 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 1 6 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 2 0 0 8 12 2 0 0 10 13 1 0 0 11 5 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 183.291 > CP-1006 > C11H21NO > 3-Methyl-dec-3-enoic acid amide $$$$ CDXL12 12 13 0 0 0 0 0 0 0 0999 V2000 -0.0710 -0.3923 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5560 -1.0598 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0710 -1.7272 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7135 -1.4723 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7135 -0.6473 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3809 -0.1623 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.3809 -1.0598 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1107 1.4722 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1107 0.6472 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3260 0.3923 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1589 1.0598 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3260 1.7272 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 1 2 0 0 5 6 1 0 0 2 7 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 8 2 0 0 1 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 183.595 > 1-139 > C7H6ClN3O > 5-(4-Chloro-2-methyl-2H-pyrazol-3-yl)-oxazole $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -1.4291 0.4137 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4303 -0.4136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7153 -0.8265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0010 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0019 0.4174 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7171 0.8265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1436 0.8261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1450 -0.8256 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.7160 -0.8245 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4299 -0.4109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1450 -0.8223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4286 0.4141 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 6 1 1 0 0 1 2 2 0 0 1 7 1 0 0 3 4 2 0 0 2 8 1 0 0 4 9 1 0 0 4 5 1 0 0 9 10 1 0 0 2 3 1 0 0 10 11 1 0 0 5 6 2 0 0 10 12 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 183.635 > 7149-79-3 > SC-9005 > C9H10ClNO > N-(3-Chloro-4-methyl-phenyl)-2,2,2-trifluoro-acetamide $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -0.7146 0.4137 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7158 -0.4136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0009 -0.8265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7155 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7126 0.4174 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0027 0.8265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4306 -0.8256 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4306 -0.8245 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0052 1.6513 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7197 2.0638 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7093 2.0638 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0011 -1.6513 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7156 -2.0638 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 6 1 1 0 0 6 9 1 0 0 1 2 2 0 0 2 7 1 0 0 3 12 1 0 0 3 4 2 0 0 4 8 1 0 0 4 5 1 0 0 2 3 1 0 0 9 10 1 0 0 9 11 2 0 0 12 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 184.146 > SC-2066 > C8H8O5 > 3,5-Dihydroxy-4-methoxy-benzoic acid $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 0.4821 -0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1905 -0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7591 -0.7085 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7591 0.6979 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0559 0.6979 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0559 -0.7085 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2970 -0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1905 1.4595 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1905 -1.4595 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7818 0.5966 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8937 -0.4368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8937 0.5966 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7285 -0.7085 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 6 1 0 0 4 5 1 0 0 5 1 1 0 0 6 1 1 0 0 7 1 2 0 0 8 4 2 0 0 9 3 2 0 0 10 2 1 0 0 11 2 1 0 0 12 7 1 0 0 13 7 1 0 0 2 4 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 184.189 > CP/9V-043 > C9H12O4 > 2-Isopropylidene-5,5-dimethyl-[1,3]dioxane-4,6-dione $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -0.1706 0.2518 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4265 -0.5324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6576 0.9205 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2355 -0.7058 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4831 0.9205 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6136 0.5077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4128 -0.3316 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1265 -1.1433 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1706 1.5892 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6136 1.3331 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9328 -0.9726 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2162 -0.1500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4831 -1.5892 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 2 0 0 5 3 2 0 0 6 1 1 0 0 7 1 1 0 0 8 2 1 0 0 9 3 1 0 0 10 6 1 0 0 11 8 1 0 0 12 7 1 0 0 13 11 1 0 0 9 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 184.232 > SC-5139 > C10H16O3 > 1-Ethyl-2-oxo-cyclopentanecarboxylic acid ethyl ester $$$$ CDXL12 13 12 0 0 0 0 0 0 0 0999 V2000 2.8557 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1384 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8557 -1.0307 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7119 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7119 1.0307 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.5703 0.2062 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7146 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8584 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1438 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4319 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5703 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 2 0 0 4 1 2 0 0 5 3 1 0 0 6 5 2 0 0 7 1 1 0 0 8 5 1 0 0 9 8 1 0 0 10 11 1 0 0 11 12 1 0 0 12 9 1 0 0 13 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 184.232 > SC-3307 > C10H16O3 > 4-Oxo-dec-2-enoic acid $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -0.1720 -0.4457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6591 0.2174 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4279 -1.2355 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6123 -0.1953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4846 0.2174 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1720 0.8861 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2369 -1.4034 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6123 0.6302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1252 -1.8465 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4279 1.6758 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9315 -1.6758 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1252 2.2867 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4846 -2.2867 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 2 2 0 0 6 2 1 0 0 7 3 2 0 0 8 4 1 0 0 9 3 1 0 0 10 6 1 0 0 11 9 1 0 0 12 10 1 0 0 13 11 1 0 0 6 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 184.232 > SC-5138 > C10H16O3 > 3-Ethyl-2-oxo-cyclopentanecarboxylic acid ethyl ester $$$$ CDXL12 13 12 0 0 0 0 0 0 0 0999 V2000 2.8576 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1432 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7144 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1432 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8576 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5720 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8576 1.0312 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.5720 -0.2063 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 -1.0312 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 1 11 2 0 0 1 12 1 0 0 4 13 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 184.232 > SC-3307 > C10H16O3 > 4-Oxo-dec-2-enoic acid $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -0.1234 -0.1227 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8771 0.2128 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4291 -0.4003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0166 -1.1148 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2096 -0.9433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5911 0.2898 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5911 1.1148 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3056 -0.1227 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0486 1.0197 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.2496 -0.3141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7344 -0.9815 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0200 0.2898 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7344 -0.1227 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 1 5 1 0 0 6 7 2 0 0 6 8 1 0 0 1 6 1 0 0 2 9 2 0 0 10 11 1 0 0 3 10 1 0 0 12 13 1 0 0 8 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 184.232 > SC-5138 > C10H16O3 > 3-Ethyl-2-oxo-cyclopentanecarboxylic acid ethyl ester $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -0.7942 -0.1073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2791 0.5601 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0637 0.3052 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0637 -0.5198 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2791 -0.7748 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0797 0.3052 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0797 1.1302 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6348 -0.1073 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0242 1.3448 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0797 -0.5198 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0797 -1.3448 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3492 0.3052 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0637 -0.1073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 1 5 1 0 0 6 7 2 0 0 6 8 1 0 0 1 6 1 0 0 2 9 2 0 0 10 11 1 0 0 1 10 1 0 0 12 13 1 0 0 8 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 184.232 > SC-5139 > C10H16O3 > 1-Ethyl-2-oxo-cyclopentanecarboxylic acid ethyl ester $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 0.3824 0.1953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3878 -0.1953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1091 -0.1953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3878 -1.0739 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1091 -1.0739 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3824 -1.4644 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3878 1.4644 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1038 1.0794 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3824 1.0794 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8305 0.1953 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1038 0.1953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1038 -1.4644 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8305 -0.1953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8305 -1.0739 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 2 0 0 4 2 1 0 0 5 3 1 0 0 6 5 2 0 0 7 9 1 0 0 8 7 2 0 0 9 1 1 0 0 10 3 1 0 0 11 2 2 0 0 12 4 2 0 0 13 11 1 0 0 14 13 2 0 0 6 4 1 0 0 12 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 184.234 > CP/6V-057 > C13H12O > 1-Allyl-naphthalen-2-ol $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 -0.0053 0.4167 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7114 0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4228 0.4114 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7114 0.0132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4281 1.2396 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7114 -0.8254 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1394 0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4122 0.4273 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7114 -0.8149 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4228 -1.2396 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1394 -0.8254 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4281 -1.2237 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1288 0.0292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1394 -0.7989 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 2 0 0 4 1 1 0 0 5 3 1 0 0 6 2 1 0 0 7 3 1 0 0 8 4 1 0 0 9 4 2 0 0 10 6 2 0 0 11 10 1 0 0 12 9 1 0 0 13 8 2 0 0 14 12 2 0 0 14 13 1 0 0 11 7 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 184.237 > 534-85-0 > CP/1V-037 > C12H12N2 > N-Phenyl-benzene-1,2-diamine $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 0.8386 0.3541 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3499 1.0249 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4328 -0.0559 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3499 -0.3168 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4328 0.7640 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6584 0.3541 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6025 -1.0952 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.1490 -0.4659 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1490 1.1739 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8572 -0.0559 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8572 0.7640 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8572 -1.1739 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 4 1 0 0 4 1 1 0 0 5 2 1 0 0 6 1 2 0 0 7 4 1 0 0 8 3 2 0 0 9 5 2 0 0 10 8 1 0 0 11 9 1 0 0 5 3 1 0 0 11 10 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 184.623 > 117069-75-7 > SC-1801 > C8H9ClN2O > 2-Oxo-2,3-dihydro-1H-indol-3-yl-ammonium $$$$ CDXL12 13 12 0 0 0 0 0 0 0 0999 V2000 -0.3572 -0.0071 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0598 0.4253 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8164 -0.0071 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0598 1.2360 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3454 0.4253 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0480 -0.0071 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3454 1.2360 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8164 -0.8178 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5191 -1.2502 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0598 -1.2502 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8046 0.4253 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5191 0.0128 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8046 1.2502 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2 4 2 0 0 3 8 1 0 0 1 2 1 0 0 1 5 1 0 0 8 9 1 0 0 8 10 2 0 0 2 3 1 0 0 5 6 1 0 0 5 7 1 0 0 6 11 1 0 0 11 12 2 0 0 11 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 185.22 > CP-1023 > C9H15NO3 > 3-(3-Methyl-but-3-enoylamino)-butyric acid $$$$ CDXL12 13 12 0 0 0 0 0 0 0 0999 V2000 -0.7086 0.3981 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4110 0.8305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1677 0.3981 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4110 1.6411 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0060 0.8305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6966 0.3981 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0060 1.6411 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1677 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4110 -1.6555 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4110 -0.8449 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4532 0.8305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1677 0.4180 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4532 1.6555 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 1 5 1 0 0 9 10 1 0 0 8 10 2 0 0 2 3 1 0 0 5 6 1 0 0 5 7 1 0 0 6 11 1 0 0 2 4 2 0 0 3 8 1 0 0 11 12 2 0 0 11 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 185.22 > CP-1026 > C9H15NO3 > 3-Pent-3-enoylamino-butyric acid $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 0.6704 0.1548 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6704 0.9798 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.3924 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7219 0.9798 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.7219 0.1548 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.2579 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 2.2174 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3923 -0.2579 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3923 -0.2579 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3923 -1.0314 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7219 -2.2174 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7219 -1.4439 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 6 1 0 0 3 7 1 0 0 1 2 1 0 0 1 8 1 0 0 2 3 1 0 0 5 9 1 0 0 3 4 1 0 0 9 10 1 0 0 4 5 1 0 0 5 6 2 0 0 11 12 1 0 0 10 12 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 185.286 > CP-1077 > C9H15NOS > 4-But-2-enyl-2,6-dimethyl-6H-[1,3,5]oxathiazine $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 0.9540 -0.1546 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9540 0.6704 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2837 1.0830 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4384 0.6704 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.4384 -0.1546 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2837 -0.5673 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.2837 1.9080 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6760 -0.5673 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1087 -0.5673 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1087 -1.3408 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4384 -1.7533 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6760 -1.9080 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 6 1 0 0 3 7 1 0 0 1 2 1 0 0 1 8 1 0 0 2 3 1 0 0 5 9 1 0 0 3 4 1 0 0 9 10 1 0 0 4 5 1 0 0 10 11 2 0 0 5 6 2 0 0 10 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 185.286 > CP-1078 > C9H15NOS > 2,6-Dimethyl-4-(2-methyl-allyl)-6H-[1,3,5]oxathiazine $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -0.8782 1.3232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6150 0.9264 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6150 0.0765 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8782 -0.3202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1417 0.0765 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.1417 0.9264 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4817 -0.4335 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2750 -0.2068 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6150 0.5298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2750 1.2665 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4817 1.4365 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8782 -1.1135 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8612 -1.4365 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 6 11 1 0 0 4 12 1 0 0 5 6 1 0 0 1 6 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 185.566 > CP-1098 > C10ClNO > 4-Methyl-octahydro-6-oxa-4a-aza-benzocycloheptene Hydrochloride $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -1.4278 0.0021 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7171 -1.2366 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4278 -0.8252 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7171 0.4136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0020 -0.8252 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0020 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1386 -1.2366 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7171 1.2366 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.4278 0.0104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7171 -1.2366 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1386 0.4219 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7129 0.4219 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 1 2 0 0 4 1 1 0 0 5 6 1 0 0 6 4 2 0 0 7 3 1 0 0 8 4 1 0 0 9 12 1 0 0 10 5 1 0 0 11 9 2 0 0 12 6 1 0 0 2 5 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 185.611 > SC-10-01 > C7H8ClN3O > 5-Allyl-2-amino-6-chloro-pyrimidin-4-ol $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -1.4215 -0.0007 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4226 -0.8276 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7082 -1.2402 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0078 -0.8272 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0049 0.0029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7100 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7163 1.2402 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.7163 -1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1405 -1.2333 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7163 0.4198 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4283 0.0075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1405 0.4240 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 6 1 1 0 0 1 2 2 0 0 6 7 1 0 0 3 4 2 0 0 4 8 1 0 0 2 9 1 0 0 4 5 1 0 0 5 10 1 0 0 2 3 1 0 0 10 11 1 0 0 5 6 2 0 0 11 12 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 185.611 > CP-2005 > C7H8ClN3O > 5-Allyl-2-amino-6-chloro-pyrimidin-4-ol $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -2.1077 -0.1791 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1077 -0.9975 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3915 -1.4068 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6752 -0.9975 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6752 -0.1791 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3915 0.2813 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0921 0.2813 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8595 0.0256 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8083 1.4068 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0921 1.0999 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3199 0.7418 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.1077 0.5781 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 6 1 0 0 5 7 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 7 8 1 0 0 8 11 1 0 0 11 9 1 0 0 9 10 1 0 0 7 10 1 0 0 4 5 1 0 0 5 6 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 185.651 > CP-1079 > C9H12ClNO > 5-Phenyl-oxazolidine Hydrochloride $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -1.7163 0.8185 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7163 -0.0512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9490 -0.4605 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2327 -0.0512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2327 0.8185 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9490 1.2278 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4835 -0.4605 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1996 -0.0512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1996 0.8185 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4835 1.2278 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4835 -1.2278 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7163 1.1459 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 5 10 1 0 0 4 5 1 0 0 7 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 185.651 > CP-1145 > C9H12ClNO > 1,2,3,4-Tetrahydro-isoquinolin-4-ol Hydrochloride $$$$ CDXL12 13 12 0 0 0 0 0 0 0 0999 V2000 0.0180 0.1958 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0180 -0.6139 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7384 0.6328 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4416 0.1958 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1448 -0.2356 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7159 -1.0455 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7159 -1.8703 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4304 -0.6330 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1448 -1.0455 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7159 0.6328 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4304 0.2204 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7159 1.4578 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0014 1.8703 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 3 1 0 0 1 2 1 0 0 3 4 1 0 0 1 10 1 0 0 4 5 3 0 0 2 6 1 0 0 6 7 2 0 0 6 8 1 0 0 8 9 1 0 0 10 11 2 0 0 10 12 1 0 0 12 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 186.165 > CP/4V-013 > C7H10N2O4 > dimethyl 1-prop-2-yn-1-ylhydrazine-1,2-dicarboxylate $$$$ CDXL12 13 12 0 0 0 0 0 0 0 0999 V2000 1.4266 -0.6184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7119 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 0.6184 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7119 0.6184 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8559 -0.6184 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.6184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5706 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7146 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8586 -0.6184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1440 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4320 -0.6184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5706 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 2 0 0 5 3 2 0 0 6 2 1 0 0 7 3 1 0 0 8 6 1 0 0 9 7 1 0 0 10 11 1 0 0 11 12 1 0 0 12 9 1 0 0 13 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 186.248 > SC-3309 > C10H18O3 > 3-Oxo-nonanoic acid methyl ester $$$$ CDXL12 13 12 0 0 0 0 0 0 0 0999 V2000 2.1432 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7144 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1432 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8576 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5720 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1432 0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8576 -0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.5720 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 1 10 2 0 0 1 11 1 0 0 3 12 2 0 0 11 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 186.248 > SC-3309 > C10H18O3 > 3-Oxo-nonanoic acid methyl ester $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -1.0535 -0.9280 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0535 -1.7530 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3414 -2.1613 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3706 -1.7530 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3706 -0.9280 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2998 -0.5530 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.2912 1.4690 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5450 1.5403 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0535 1.8557 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0740 2.1613 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2780 0.2665 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4468 0.6619 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9829 0.6965 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 1 6 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 7 8 1 0 0 7 9 1 0 0 7 10 1 0 0 12 7 1 0 0 11 12 1 0 0 11 13 2 0 0 6 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 186.251 > 57260-71-6 > CP-2070 > C9H18N2O2 > Piperazine-1-carboxylic acid tert-butyl ester $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 0.6746 -0.8042 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6746 -0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0291 0.4338 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0291 -1.2433 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7276 -0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7276 -0.8042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4311 0.4338 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0291 1.2433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4259 0.4338 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4259 -1.2433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4311 1.2433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1349 -0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1349 -0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1349 -0.8042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 2 0 0 4 1 2 0 0 5 6 1 0 0 6 4 1 0 0 7 2 1 0 0 8 3 1 0 0 9 5 2 0 0 10 6 2 0 0 11 7 1 0 0 12 7 1 0 0 13 14 2 0 0 14 10 1 0 0 5 3 1 0 0 9 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 186.253 > CP/10V-062 > C12H14N2 > 3-Isopropyl-4-methyl-cinnoline $$$$ CDXL12 12 13 0 0 0 0 0 0 0 0999 V2000 -0.1498 -0.4948 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1553 0.9318 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6446 -0.7091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5676 0.2226 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9469 -0.7091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2322 0.0083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3592 0.0083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1498 -1.3194 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3592 -0.2969 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5622 -1.7316 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.9140 1.2479 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0591 1.7316 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 1 1 0 0 6 3 1 0 0 7 5 1 0 0 8 1 1 0 0 9 3 1 0 0 10 8 1 0 0 11 2 1 0 0 12 2 1 0 0 7 4 1 0 0 6 4 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 186.314 > SC-5117 > C10H18OS > 1-Mercaptomethyl-7,7-dimethyl-bicyclo[2.2.1]heptan-2-ol $$$$ CDXL12 12 13 0 0 0 0 0 0 0 0999 V2000 -0.1894 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5250 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5250 -1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1894 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9039 -1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9039 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5251 -0.6191 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2395 0.2063 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.2395 -1.0316 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2395 -0.2066 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1894 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9039 1.4438 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 1 6 1 0 0 1 7 1 0 0 4 7 1 0 0 2 8 1 0 0 7 9 1 0 0 7 10 1 0 0 11 12 1 0 0 1 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 186.314 > SC-5117 > C10H18OS > 1-(mercaptomethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 -1.8723 0.0668 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8723 -0.7582 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0876 -1.0131 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6027 -0.3457 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0876 0.3218 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8326 1.1064 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.8326 -1.7977 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2222 -0.3457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6348 0.3688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4597 0.3688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8723 1.0832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4597 1.7977 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6348 1.7977 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2222 1.0832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 1 1 0 0 5 6 2 0 0 3 7 2 0 0 4 8 1 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 9 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 187.195 > 1631-26-1 > 3-110 > C11H9NO2 > 1-Benzyl-pyrrole-2,5-dione $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 -1.4501 0.6088 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4501 -0.2019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7474 -0.6342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0092 -0.2019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0092 0.6088 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7474 1.0412 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7474 1.8519 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1526 -0.6342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7237 -0.6144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7237 -1.4394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4382 -1.8519 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1526 -1.4394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1526 -0.6144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4382 -0.2019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 9 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 1 6 1 0 0 6 7 2 0 0 2 8 2 0 0 2 3 1 0 0 1 2 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 187.238 > CP-1063 > C12H13NO > 4-Methylene-6-phenyl-piperidin-2-one $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 -1.4231 0.6088 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4231 -0.2019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7204 -0.6342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0178 -0.2019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0178 0.6088 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7204 1.0412 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7204 1.8519 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1256 -0.6342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6967 -0.6144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6967 -1.4394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4112 -1.8519 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1256 -1.4394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1256 -0.6144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4112 -0.2019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 8 1 0 0 6 7 2 0 0 1 6 1 0 0 5 6 1 0 0 4 5 1 0 0 3 4 1 0 0 4 9 1 0 0 1 2 1 0 0 2 3 2 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 187.238 > CP-1064 > C12H13NO > 4-Methyl-6-phenyl-3,6-dihydro-1H-pyridin-2-one $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 -1.4231 0.6088 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4231 -0.2019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7204 -0.6342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0178 -0.2019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0178 0.6088 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7204 1.0412 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7204 1.8519 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1256 -0.6342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6967 -0.6144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6967 -1.4394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4112 -1.8519 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1256 -1.4394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1256 -0.6144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4112 -0.2019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 9 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 1 6 1 0 0 6 7 2 0 0 2 8 1 0 0 2 3 1 0 0 1 2 2 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 187.238 > CP-1065 > C12H13NO > 4-Methyl-6-phenyl-5,6-dihydro-1H-pyridin-2-one $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -1.7341 0.8441 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7341 -0.0255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9669 -0.4349 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2506 -0.0255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2506 0.8441 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9669 1.2532 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4656 -0.4349 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1816 -0.0255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1816 0.8441 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4656 1.2532 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4656 -1.2532 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.7341 0.8799 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 5 10 1 0 0 4 5 1 0 0 7 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 187.642 > CP-1146 > C9H11ClFN > 4-Fluoro-1,2,3,4-tetrahydro-isoquinoline Hydrochloride $$$$ CDXL12 13 12 0 0 0 0 0 0 0 0999 V2000 2.4998 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2144 0.2062 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7824 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4998 -1.0307 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.2144 -0.2062 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4998 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7824 1.0307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7879 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3559 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3559 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7879 -1.0307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 1 1 0 0 5 7 1 0 0 6 3 1 0 0 7 9 1 0 0 8 3 1 0 0 9 10 1 0 0 10 12 1 0 0 11 6 1 0 0 12 11 1 0 0 13 9 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 188.264 > SC-5103 > C10H20O3 > 8-Hydroxy-2,7-dimethyl-octanoic acid $$$$ CDXL12 13 12 0 0 0 0 0 0 0 0999 V2000 2.5007 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7863 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7863 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5008 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5007 1.0312 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.2152 -0.2062 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7863 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7863 -1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2152 0.2062 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 7 1 0 0 7 8 1 0 0 1 9 2 0 0 1 10 1 0 0 7 11 1 0 0 2 12 1 0 0 8 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 188.264 > SC-5103 > C10H20O3 > 8-Hydroxy-2,7-dimethyl-octanoic acid $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 -1.4313 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7146 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0021 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4313 1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7104 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1437 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7146 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4230 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7104 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1437 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4313 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4230 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1437 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1437 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 1 2 0 0 5 3 1 0 0 6 1 1 0 0 7 2 1 0 0 8 5 1 0 0 9 5 2 0 0 10 6 1 0 0 11 10 1 0 0 12 9 1 0 0 13 8 2 0 0 14 12 2 0 0 7 11 1 0 0 13 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 188.266 > 946-33-8 > SC-7013 > C13H16O > 2-benzylcyclohexanone $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 0.7108 -0.8159 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7108 -0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.2521 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.4336 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7700 -0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7700 -0.8159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4110 0.4336 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.2521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4809 0.4336 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4809 -1.2521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4110 1.2521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1811 -0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1811 -0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1811 -0.8159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 2 1 0 0 5 6 1 0 0 6 3 1 0 0 7 2 1 0 0 8 4 1 0 0 9 5 2 0 0 10 6 2 0 0 11 7 1 0 0 12 7 1 0 0 13 14 2 0 0 14 10 1 0 0 5 4 1 0 0 9 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 188.269 > CP/10V-106 > C12H16N2 > 3-Isopropyl-4-methyl-1,4-dihydro-cinnoline $$$$ CDXL12 12 13 0 0 0 0 0 0 0 0999 V2000 -0.1758 -0.9826 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5882 -0.2680 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5882 -1.6945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6212 -1.1942 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8026 0.5263 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2088 -1.9088 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9703 -1.1942 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2171 1.1090 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3825 -1.9088 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5799 0.8947 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3825 -0.8836 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -0.4314 1.9088 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 1 1 0 0 5 2 1 0 0 6 4 1 0 0 7 1 1 0 0 8 5 1 0 0 9 7 1 0 0 10 8 2 0 0 11 4 1 0 0 12 8 1 0 0 9 3 1 0 0 3 6 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 188.651 > SC-3318 > C9H13ClO2 > Acetic acid 2-chloro-bicyclo[2.2.1]hept-7-yl ester $$$$ CDXL12 12 13 0 0 0 0 0 0 0 0999 V2000 -1.0885 0.4123 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9134 0.4123 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6760 1.1268 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6760 -0.3022 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4846 0.5232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1990 0.1107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1990 -0.7143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4846 -1.1268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2299 -0.7143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2299 0.1107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1490 -0.3022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9134 0.5232 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 1 3 2 0 0 1 4 1 0 0 5 6 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 5 10 1 0 0 5 11 1 0 0 8 11 1 0 0 6 12 1 0 0 4 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 188.651 > SC-3318 > C9H13ClO2 > Acetic acid 2-chloro-bicyclo[2.2.1]hept-7-yl ester $$$$ CDXL12 8 6 0 0 0 0 0 0 0 0999 V2000 -1.3052 0.4657 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6188 0.0411 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4154 -0.1736 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4039 -0.7555 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.1779 0.0411 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5904 -0.6734 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5904 0.7555 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1.4154 0.7555 0.0000 Na 0 3 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 4 1 0 0 2 5 1 0 0 2 3 1 0 0 5 6 2 0 0 5 7 1 0 0 M CHG 2 7 -1 8 1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 M END > 188.983 > CP/6V-019 > C4H6BrNaO2 > sodium 2-bromo-2-methylpropanoate $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 0.6680 0.6520 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0452 1.0512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7532 0.6414 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0452 1.8710 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3121 0.2741 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 0.8011 -0.1943 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.4664 0.9554 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -0.7532 -0.1783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4664 -0.6095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0452 -0.6095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0452 -1.4345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4664 -1.4345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7532 -1.8710 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 2 2 0 0 5 1 1 0 0 6 1 1 0 0 7 1 1 0 0 8 3 1 0 0 9 8 1 0 0 10 8 2 0 0 11 10 1 0 0 12 9 2 0 0 13 11 2 0 0 13 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 189.135 > 404-24-0 > CP/9V-025 > C8H6F3NO > 2,2,2-Trifluoro-N-phenyl-acetamide $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 0.7212 -0.2000 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0948 -0.0316 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4738 -0.7896 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1263 -1.3844 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8844 -1.0054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4580 0.7107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1263 -2.1951 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6423 -0.7896 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2634 -1.7055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0105 1.3898 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2792 0.7634 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6423 1.5003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3474 2.1319 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1740 2.1951 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 2 1 0 0 4 5 1 0 0 5 1 1 0 0 6 2 1 0 0 7 4 2 0 0 8 5 1 0 0 9 5 1 0 0 10 6 2 0 0 11 6 1 0 0 12 11 2 0 0 13 10 1 0 0 14 12 1 0 0 4 3 1 0 0 14 13 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 189.211 > CP/6V-009 > C11H11NO2 > 4,4-Dimethyl-2-phenyl-4H-oxazol-5-one $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -0.7028 0.4217 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4406 0.7907 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1258 0.4217 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1258 -0.4217 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4406 -0.7906 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4406 1.6339 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4406 -1.6339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0175 0.7907 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6969 0.3782 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6969 -0.4467 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4114 -0.8592 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1258 -0.4467 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1258 0.3782 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4114 0.7907 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 1 0 0 4 5 2 0 0 2 6 2 0 0 9 8 1 0 0 1 8 1 0 0 5 7 1 0 0 1 2 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 189.254 > CP-1002 > C12H15NO > Pent-3-enoic acid benzylamide $$$$ CDXL12 13 12 0 0 0 0 0 0 0 0999 V2000 -2.5482 -0.0029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5493 -0.8299 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8348 -1.2426 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1188 -0.8294 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1216 0.0006 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8366 0.4095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4102 -1.2399 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3019 -0.8234 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.2977 0.0011 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0099 0.4176 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7243 0.0051 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0099 1.2426 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5493 0.0000 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 8 9 1 0 0 9 10 1 0 0 4 5 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 4 7 1 0 0 3 4 2 0 0 7 8 1 0 0 10 11 1 0 0 10 12 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 189.555 > CP-2045 > C9ClNO2 > Benzylamino-acetic acid HydroChloride $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 -1.9624 1.0325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9635 0.2051 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2485 -0.2078 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2503 1.4454 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5435 1.0348 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5393 0.2138 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2429 -0.0362 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7222 0.6307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2362 1.2925 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5474 0.6349 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9635 -0.0776 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.9563 1.3515 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2487 -1.0328 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.9634 -1.4454 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 4 2 0 0 6 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 4 1 1 0 0 8 10 1 0 0 3 13 1 0 0 10 11 2 0 0 5 6 1 0 0 10 12 1 0 0 2 3 1 0 0 3 6 2 0 0 1 2 2 0 0 13 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 190.195 > 43071-52-9 > SC-1204 > C11H10O3 > 1-(7-Methoxy-benzofuran-2-yl)-ethanone $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 1.7862 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 -1.2376 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0711 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3588 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5012 -0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0739 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3588 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2135 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4985 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2135 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4985 1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2135 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 4 2 0 0 4 8 1 0 0 5 1 1 0 0 6 3 1 0 0 7 1 1 0 0 8 7 1 0 0 9 6 1 0 0 10 5 1 0 0 11 6 2 0 0 12 11 1 0 0 13 9 2 0 0 14 12 2 0 0 13 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 190.238 > SC-3120 > C12H14O2 > 5-Phenyl-pent-4-enoic acid methyl ester $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 1.7861 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 -0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7860 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7860 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5005 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2150 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2150 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5005 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2150 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 2 0 0 1 6 2 0 0 1 7 1 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 8 13 2 0 0 5 8 1 0 0 7 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 190.238 > SC-3120 > C12H14O2 > 5-Phenyl-pent-4-enoic acid methyl ester $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 0.3583 -0.0000 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3542 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7833 -0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0667 -0.0083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3583 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0709 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3584 1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0709 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7833 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4958 -0.0125 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 2.4958 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7833 0.4042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 9 1 0 0 4 2 1 0 0 5 1 1 0 0 6 1 1 0 0 7 2 2 0 0 8 5 1 0 0 9 6 1 0 0 10 12 1 0 0 11 3 1 0 0 12 4 1 0 0 3 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 190.671 > CP/12V-013 > C8H15ClN2O > 3-Chloro-1-(4-methyl-piperazin-1-yl)-propan-1-one $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 1.0724 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0724 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7869 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5014 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5014 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7869 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3579 0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3566 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0711 0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3566 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0711 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7869 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7869 0.4126 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.5014 -0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 7 8 1 0 0 8 9 2 0 0 8 10 1 0 0 10 11 2 0 0 11 12 1 0 0 1 2 2 0 0 2 3 1 0 0 12 13 2 0 0 12 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 191.183 > 555-59-9 > 3-113 > C10H9NO3 > 3-Phenylcarbamoyl-acrylic acid $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 0.3851 -0.3905 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.1117 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1117 0.8785 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3796 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3796 0.8785 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3851 1.2690 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8277 -0.3905 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3851 -1.2690 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8277 1.2690 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8277 0.4393 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1009 -0.3905 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1009 1.2690 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8277 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8277 0.8785 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 1 1 0 0 5 4 1 0 0 6 5 1 0 0 7 2 2 0 0 8 1 1 0 0 9 3 1 0 0 10 3 1 0 0 11 4 2 0 0 12 5 2 0 0 13 11 1 0 0 14 13 2 0 0 6 3 1 0 0 14 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 191.226 > CP/6V-002 > C11H13NO2 > 1-Hydroxy-3,3-dimethyl-3,4-dihydro-1H-quinolin-2-one $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -0.0060 0.0001 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7085 0.4324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4653 0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7085 1.2431 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6967 0.4324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4533 0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6967 1.2431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1677 0.4324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8704 0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8704 -0.8107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1677 -1.2431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4653 -0.8107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1559 0.4324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8704 0.0199 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2 4 2 0 0 1 2 1 0 0 1 5 1 0 0 2 3 1 0 0 5 6 1 0 0 3 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 3 12 1 0 0 5 7 1 0 0 6 13 1 0 0 13 14 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 191.226 > CP-1016 > C11H13NO2 > N-(1-Methyl-3-oxo-propyl)-benzamide $$$$ CDXL12 15 16 0 0 0 0 0 0 0 0999 V2000 -1.5403 1.0269 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2430 0.5945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2430 -0.2162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5403 -0.6486 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8377 -0.2162 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.8377 0.5945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0270 0.8107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7837 0.5945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7837 -0.2162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4862 -0.6486 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2430 -0.2162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2430 0.5945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4862 1.0269 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0811 -0.6486 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7837 -1.0269 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 7 8 1 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 8 13 1 0 0 9 14 1 0 0 6 7 1 0 0 9 15 1 1 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 191.269 > CP-1131 > C12H17NO > 2-Pyridin-2-ylmethyl-cyclohexanol $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -1.0439 0.1756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0451 -0.6513 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3307 -1.0639 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3854 -0.6508 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3825 0.1792 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3325 0.5881 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3287 -1.8837 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0855 -2.2540 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5197 -1.9607 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4207 -2.6575 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3387 1.4165 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3734 1.8330 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0855 1.4207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3692 2.6575 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 4 5 1 0 0 7 8 1 0 0 7 9 1 0 0 7 10 1 0 0 3 7 1 0 0 2 3 1 0 0 6 11 1 0 0 5 6 2 0 0 11 12 1 0 0 6 1 1 0 0 12 13 1 0 0 1 2 2 0 0 12 14 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 191.269 > 20330-45-4 > CP-2019 > C12H17NO > N-(4-tert-Butyl-phenyl)-acetamide $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -1.4205 0.7064 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2455 0.7117 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6606 0.0010 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2522 -0.7156 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -0.7169 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0124 -0.0055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6546 1.4301 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6680 -1.4301 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1856 -0.0073 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.5255 0.4084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2396 -0.0008 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9536 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6680 0.8251 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 4 8 1 0 0 6 9 1 0 0 4 5 1 0 0 9 10 1 0 0 2 3 1 0 0 10 11 1 0 0 11 12 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 2 7 1 0 0 12 13 3 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 191.293 > SC-1508 > C11H13NS > 3-(3,5-Dimethyl-phenylsulfanyl)-propionitrile $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 0.0018 -0.4159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7169 -0.0042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7169 0.8191 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4318 -0.4159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4318 1.2308 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0018 1.2308 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4318 -1.2341 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1416 -0.0042 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7126 -0.0035 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7126 0.8215 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1416 0.8215 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1416 -0.0035 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4272 1.2341 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4272 -0.4159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 4 8 1 0 0 2 4 1 0 0 1 9 1 0 0 3 5 2 0 0 3 6 1 0 0 2 3 1 0 0 4 7 2 0 0 9 10 2 0 0 11 12 1 0 0 9 14 1 0 0 10 13 1 0 0 13 11 2 0 0 12 14 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 192.168 > CP/1V-021 > C10H8O4 > 2-Benzylidene-malonic acid $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 0.7835 1.0006 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2969 0.3381 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2969 1.6713 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5526 -0.4507 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5526 2.4575 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4866 0.5882 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -1.0610 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4866 1.4129 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3606 -0.6185 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2556 -1.8472 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8082 -0.8907 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3606 -1.5009 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2969 -2.4575 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1050 -2.2843 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 3 2 0 0 6 2 1 0 0 7 4 1 0 0 8 3 1 0 0 9 4 1 0 0 10 7 1 0 0 11 7 2 0 0 12 11 1 0 0 13 10 2 0 0 14 12 2 0 0 8 6 1 0 0 13 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 192.211 > SC-3503 > C11H12O3 > 5-(Hydroxy-phenyl-methyl)-dihydro-furan-2-one $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 1.1195 0.3356 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6715 -0.2775 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2590 -0.9920 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4521 -0.8205 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3658 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4920 -0.1913 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3487 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0631 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0631 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7776 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4920 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4920 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7776 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3487 1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 1 5 1 0 0 2 6 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 8 13 2 0 0 7 8 1 0 0 7 14 1 0 0 5 7 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 192.211 > SC-3503 > C11H12O3 > 5-(Hydroxy-phenyl-methyl)-dihydro-furan-2-one $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 -1.2530 0.7261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2530 -0.0989 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5385 -0.5115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1759 -0.0989 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1759 0.7261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5385 1.1385 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9606 -0.3540 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4455 0.3135 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9606 0.9810 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.2705 0.3135 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6830 1.0280 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2155 -1.1385 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9686 1.1385 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.6830 0.7261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 8 10 1 0 0 10 11 1 0 0 1 13 1 0 0 7 12 1 0 0 1 2 2 0 0 13 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 192.214 > 7-173 > C10H12N2O2 > (5-Methoxy-1-methyl-1H-benzoimidazol-2-yl)-methanol $$$$ CDXL12 13 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.1087 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5886 0.6973 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5886 -0.4799 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6946 0.5382 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5886 -0.4799 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2780 0.2678 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5886 -1.2859 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3946 -0.2678 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9068 1.3337 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.9727 0.6973 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9727 -0.8564 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2780 -1.7049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6545 1.7049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 1 1 0 0 6 2 1 0 0 7 3 1 0 0 8 5 1 0 0 9 4 1 0 0 10 6 1 0 0 11 8 1 0 0 12 7 1 0 0 13 9 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 192.253 > CP/4V-026 > C9H20O4 > 1,3-Dimethoxy-2,2-bis-methoxymethyl-propane $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 0.7137 0.1791 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4258 0.5956 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2498 1.4015 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4288 1.4833 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0976 0.7277 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4281 -0.2437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4293 -1.0706 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7148 -1.4833 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7166 0.1688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0016 -0.2401 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0027 -1.0681 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7098 -1.4808 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4281 -1.0701 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4293 -0.2421 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 7 8 1 0 0 8 11 2 0 0 3 4 1 0 0 10 9 2 0 0 9 6 1 0 0 10 11 1 0 0 4 5 1 0 0 5 1 1 0 0 1 2 1 0 0 6 7 2 0 0 10 1 1 0 0 11 12 1 0 0 12 13 1 0 0 14 1 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 192.254 > SC-10-12 > C12H16O2 > Dibenzyl-[2-(2-methyl-[1,3]dioxolan-2-yl)-benzyl]-amine $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -1.0717 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 1 1 0 0 6 7 1 0 0 6 8 1 0 0 5 9 1 0 0 9 10 2 0 0 9 11 1 0 0 4 12 1 0 0 4 13 1 0 0 2 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 192.34 > 3-118 > C14H24 > 4-Isopropenyl-1,3,3,5,5-pentamethyl-cyclohexene $$$$ CDXL12 9 8 0 0 0 0 0 0 0 0999 V2000 -0.0773 0.2105 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6153 -0.2105 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0773 1.0201 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7804 -0.2105 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2066 -0.8017 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1.3664 0.2105 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6153 -1.0201 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3664 0.3703 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9882 -1.0201 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 2 0 0 4 1 1 0 0 5 2 1 0 0 6 2 1 0 0 7 2 1 0 0 8 4 1 0 0 9 4 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 M END > 193.082 > CP/2V-009 > C7H13BrO > 2-Bromo-2,4-dimethyl-pentan-3-one $$$$ CDXL12 15 17 0 0 0 0 0 0 0 0999 V2000 0.0214 -1.2517 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0214 0.4262 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7245 -0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7351 -0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7351 -0.8203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7245 -0.8203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0214 1.2517 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4382 0.4262 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4382 0.4262 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4382 -1.2517 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4382 -1.2517 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1414 -0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1414 -0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1414 -0.8203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1414 -0.8203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 2 0 0 3 6 1 0 0 4 5 1 0 0 5 1 1 0 0 6 1 2 0 0 7 2 1 0 0 8 4 2 0 0 9 3 1 0 0 10 6 1 0 0 11 5 2 0 0 12 15 1 0 0 13 14 2 0 0 14 11 1 0 0 15 10 2 0 0 2 4 1 0 0 9 12 2 0 0 13 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 193.244 > 611-64-3 > CP/4V-033 > C14H11N > 9-Methyl-acridine $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 0.8622 -0.0234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3489 -0.6916 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.8622 -1.3544 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0783 -0.2791 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0783 -1.1041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1179 0.7659 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1179 -2.1437 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5321 1.3461 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6340 0.1334 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6340 -1.5167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2627 1.1317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7467 2.1437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3489 -0.2791 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3489 -1.1041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 1 1 0 0 5 4 1 0 0 6 1 2 0 0 7 3 2 0 0 8 6 1 0 0 9 4 1 0 0 10 5 1 0 0 11 8 1 0 0 12 8 1 0 0 13 9 1 0 0 14 13 1 0 0 5 3 1 0 0 14 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 193.285 > SC-3407 > C12H19NO > 3-Isobutylidene-octahydro-isoindol-1-one $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 0.2998 1.1455 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7848 0.4781 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.2998 -0.1893 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4848 0.0656 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1993 -0.3469 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9138 0.0656 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9138 0.8906 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1993 1.3031 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4848 0.8906 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5547 1.9301 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5547 -0.9740 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3617 -1.1455 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9138 -0.5324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6166 -1.9301 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 1 9 1 0 0 4 9 1 0 0 1 10 2 0 0 11 12 1 0 0 12 13 1 0 0 12 14 1 0 0 3 11 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 193.285 > SC-3407 > C12H19NO > 3-Isobutylidene-octahydro-isoindol-1-one $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 -0.0270 0.2161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6755 -0.2162 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4324 0.2161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4324 1.0268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6755 1.4594 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0270 1.0268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7296 1.4594 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4324 1.0268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4324 0.2161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7296 -0.2162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7296 -1.0269 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0270 -1.4594 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6755 -1.0269 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 1 10 1 0 0 4 5 1 0 0 10 11 1 0 0 5 6 2 0 0 11 12 1 0 0 1 6 1 0 0 12 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 193.309 > CP-1140 > C11H15NS > 2-(5,6,7,8-Tetrahydro-quinolin-8-yl)-ethanethiol $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -1.1063 0.5177 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2839 0.5188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2355 -0.1264 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6203 -0.1317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0587 -0.9322 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4323 -0.9378 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6843 -1.2911 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4655 1.2586 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0712 1.2616 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7049 -1.4424 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0370 0.0622 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6203 -0.5212 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2505 0.8591 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6671 1.4424 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 11 1 0 0 2 3 2 0 0 4 6 2 0 0 1 2 1 0 0 5 7 2 0 0 6 7 1 0 0 1 4 1 0 0 1 8 2 0 0 2 9 1 0 0 3 5 1 0 0 5 10 1 0 0 11 12 2 0 0 11 13 1 0 0 13 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 194.184 > SC-2052 > C10H10O4 > 2-Hydroxy-7-methyl-3-oxo-cyclohepta-1,4,6-trienecarboxylic acid methyl ester $$$$ CDXL12 15 17 0 0 0 0 0 0 0 0999 V2000 -2.6117 0.3843 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6117 -0.4610 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9260 -0.8330 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2348 -0.4610 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2348 0.3843 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9260 0.7511 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4959 0.7511 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4427 -0.6735 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.1367 0.1185 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9617 0.1185 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3742 -0.5960 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1993 -0.5960 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6117 0.1185 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1993 0.8330 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3742 0.8330 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 9 2 0 0 8 9 1 0 0 9 10 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 5 7 1 0 0 1 2 2 0 0 4 8 1 0 0 2 3 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 194.232 > 716-79-0 > CP/3V-048 > C13H10N2 > 2-Phenyl-1H-benzoimidazole $$$$ CDXL12 15 16 0 0 0 0 0 0 0 0999 V2000 0.7110 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0041 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7110 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4287 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4287 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7164 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0041 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4287 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0041 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0041 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4287 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4287 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7164 2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7110 -2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4287 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 2 0 0 5 4 1 0 0 6 2 2 0 0 7 3 2 0 0 8 3 1 0 0 9 2 1 0 0 10 7 1 0 0 11 8 2 0 0 12 6 1 0 0 13 9 2 0 0 14 11 1 0 0 15 13 1 0 0 10 14 2 0 0 15 12 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 194.272 > SC-3501 > C15H14 > 1,1-diphenylpropene $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -0.7094 -0.2069 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7106 -1.0339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0038 -1.4465 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7200 -1.0334 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7171 -0.2033 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0020 0.2056 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4284 0.2136 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.4284 -1.4438 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.4284 -1.4397 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.4284 0.2094 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -0.0041 1.0340 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7187 1.4465 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7103 1.4465 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 6 11 1 0 0 1 2 2 0 0 5 7 1 0 0 3 4 2 0 0 4 8 1 0 0 2 9 1 0 0 4 5 1 0 0 1 10 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 11 12 1 0 0 11 13 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 195.071 > CP-2008 > C6HF4NO2 > 2,3,5,6-Tetrafluoro-isonicotinic acid $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -1.0696 0.0013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0707 -0.8260 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -1.2388 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3604 -0.8255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3576 0.0049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3578 0.4141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0755 -1.2369 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0704 0.4201 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7863 0.0103 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4992 0.4255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7894 -0.8146 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7847 0.4138 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -1.7847 1.2388 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4992 0.0013 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 12 1 0 0 4 7 1 0 0 5 8 1 0 0 8 9 1 0 0 9 10 1 0 0 9 11 2 0 0 1 2 2 0 0 2 3 1 0 0 12 13 2 0 0 12 14 1 0 0 M CHG 2 12 1 14 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 195.172 > 7-110 > C9H9NO4 > Acetic acid 2-methyl-5-nitro-phenyl ester $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -0.7097 0.1981 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7109 -0.6293 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0038 -1.0421 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7203 -0.6288 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7174 0.2017 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0020 0.6109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4291 0.6189 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4172 1.4421 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1288 1.8601 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4291 -1.0353 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -2.1435 -0.6228 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -1.4291 -1.8601 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4291 -1.0394 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1435 -0.6269 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 13 1 0 0 2 10 1 0 0 3 4 2 0 0 7 8 1 0 0 8 9 2 0 0 4 5 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 5 7 1 0 0 10 11 1 0 0 10 12 2 0 0 13 14 1 0 0 M CHG 2 10 1 11 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 195.172 > CP-2021 > C9H9NO4 > (2-Methoxy-4-nitro-phenyl)-acetaldehyde $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -1.0693 0.4080 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0704 -0.4194 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3556 -0.8322 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3607 -0.4189 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3579 0.4116 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3574 0.8208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0708 0.8268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7868 0.4170 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4997 0.8322 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7899 -0.4080 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.7852 -0.8313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4997 -0.4188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7838 0.8203 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4983 0.4078 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 13 1 0 0 2 11 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 5 7 1 0 0 3 4 2 0 0 7 8 1 0 0 8 9 2 0 0 4 5 1 0 0 8 10 1 0 0 11 12 1 0 0 13 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 195.215 > SC-1101 > C10H13NO3 > 2-(3,4-Dimethoxy-phenyl)-acetamide $$$$ CDXL12 15 17 0 0 0 0 0 0 0 0999 V2000 0.2420 -0.0269 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3873 -0.7153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3873 0.8121 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0704 0.4410 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0704 -0.3926 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0273 -0.0269 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.8072 -0.0269 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3873 1.6512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3873 -1.6028 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8072 -0.7637 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8072 0.8121 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0704 -2.0117 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8072 1.6512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0704 2.0117 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8072 -1.6028 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 2 0 0 5 2 1 0 0 6 1 2 0 0 7 6 1 0 0 8 3 1 0 0 9 2 2 0 0 10 5 2 0 0 11 4 1 0 0 12 9 1 0 0 13 14 1 0 0 14 8 2 0 0 15 12 2 0 0 5 4 1 0 0 11 13 2 0 0 15 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 195.217 > 2157-52-0 > CP/6V-050 > C13H9NO > Fluoren-9-one oxime $$$$ CDXL12 15 17 0 0 0 0 0 0 0 0999 V2000 -1.7684 1.5058 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7699 0.6797 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0555 0.2650 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0578 1.9150 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3478 1.5104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3417 0.6856 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4441 0.4349 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.9257 1.1047 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4395 1.7673 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7031 -0.3484 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1542 -0.9643 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2210 -1.9150 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7699 -1.2991 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4133 -1.7477 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5110 -0.5158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 8 9 2 0 0 9 5 1 0 0 7 10 1 0 0 4 1 1 0 0 5 6 1 0 0 2 3 1 0 0 3 6 2 0 0 1 2 2 0 0 5 4 2 0 0 6 7 1 0 0 7 8 1 0 0 10 11 2 0 0 12 13 1 0 0 10 15 1 0 0 11 14 1 0 0 14 12 2 0 0 13 15 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 195.22 > CP/1V-026 > C12H9N3 > 1-Phenyl-1H-benzotriazole $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 0.7000 -0.8271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0125 -0.4021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0042 0.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7000 -1.6521 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7125 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4250 -0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4250 0.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7167 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7167 0.8271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7250 -1.6479 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4250 -0.4229 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7083 1.6479 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4250 0.4104 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7167 1.6521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 1 1 0 0 5 3 1 0 0 6 8 1 0 0 7 6 2 0 0 8 2 1 0 0 9 3 1 0 0 10 4 1 0 0 11 1 2 0 0 12 5 2 0 0 13 5 1 0 0 14 9 1 0 0 8 10 1 0 0 7 9 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 196.2 > SC-8006 > C10H12O4 > 5-Methyl-3-oxo-1,3,3a,4,5,7a-hexahydro-isobenzofuran-4-carboxylic acid $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -1.6499 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 1.6499 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 1 0 0 1 6 1 0 0 4 7 1 0 0 3 8 1 0 0 9 10 2 0 0 9 11 1 0 0 6 9 1 0 0 12 13 2 0 0 12 14 1 0 0 1 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 196.243 > SC-3310 > C11H16O3 > 6-Acetyl-3,4-dimethyl-cyclohex-3-enecarboxylic acid $$$$ CDXL12 15 17 0 0 0 0 0 0 0 0999 V2000 -0.8169 0.4260 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8007 -0.4044 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1051 0.8412 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0782 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3100 0.1294 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1350 0.1294 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5287 0.8304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5125 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1051 1.6662 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0782 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5449 -0.5824 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.5125 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8007 -2.0706 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8223 2.0706 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5449 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 2 0 0 4 2 2 0 0 5 3 1 0 0 6 5 1 0 0 7 1 1 0 0 8 2 1 0 0 9 3 1 0 0 10 4 1 0 0 11 6 1 0 0 12 8 2 0 0 13 12 1 0 0 14 15 1 0 0 15 7 2 0 0 5 4 1 0 0 14 9 2 0 0 13 10 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 196.244 > 24324-17-2 > CP/4V-001 > C14H12O > (9H-Fluoren-9-yl)-methanol $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 0.0013 -0.2062 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.0013 -1.0307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7160 0.2062 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7160 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7160 -1.4430 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7160 -1.4430 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1425 -1.4430 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4279 -1.0307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7160 1.0307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4251 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4251 1.4430 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1425 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1425 1.0307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 2 0 0 4 1 1 0 0 5 2 2 0 0 6 2 1 0 0 7 8 1 0 0 8 6 1 0 0 9 4 1 0 0 10 4 2 0 0 11 9 2 0 0 12 10 1 0 0 13 12 2 0 0 11 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 196.266 > SC-5124 > C10H12O2S > 3-Benzenesulfinyl-but-3-en-1-ol $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 1.7862 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.4125 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 2 0 0 1 5 1 0 0 6 7 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 8 13 2 0 0 6 8 1 0 0 3 6 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 196.266 > SC-5124 > C10H12O2S > 3-Benzenesulfinyl-but-3-en-1-ol $$$$ CDXL12 15 17 0 0 0 0 0 0 0 0999 V2000 0.0551 -0.1899 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6110 0.2009 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6110 0.2009 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6110 1.0926 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6110 1.0926 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0551 -1.0872 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7817 -1.4778 0.0000 O 2 0 0 0 0 0 0 2 0 0 0 0 1.3376 -0.1899 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3376 -0.1899 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3376 1.4778 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3376 1.4778 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0641 0.2009 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0641 1.0926 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0641 0.2009 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0641 1.0926 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 1 0 0 5 2 2 0 0 6 1 2 0 0 7 6 1 0 0 8 2 1 0 0 9 3 2 0 0 10 5 1 0 0 11 4 2 0 0 12 9 1 0 0 13 12 2 0 0 14 8 2 0 0 15 14 1 0 0 5 4 1 0 0 13 11 1 0 0 10 15 2 0 0 M ISO 1 7 18 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 197.216 > CP/6V-048 > C13H9N(18O) > 9H-fluoren-9-(18O)one oxime $$$$ CDXL12 15 16 0 0 0 0 0 0 0 0999 V2000 -1.7973 1.6512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7973 0.8377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0970 0.4013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3374 0.8377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3374 1.6512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0970 2.0876 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0970 -0.4068 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7973 -0.8430 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7973 -1.6565 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0970 -2.0876 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3374 -1.6565 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3374 -0.8430 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3683 -0.4068 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0827 -0.8192 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7973 -0.4068 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 7 12 1 0 0 12 13 1 0 0 1 6 1 0 0 3 7 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 13 14 1 0 0 14 15 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 197.233 > CP/3V-062 > C13H11NO > N-biphenyl-2-ylformamide $$$$ CDXL12 15 16 0 0 0 0 0 0 0 0999 V2000 -0.6115 -0.9023 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1856 -0.9023 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 0.7663 -1.4883 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 0.5981 -0.1878 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4231 -0.1878 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8355 0.5267 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4231 1.2412 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5981 1.2412 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1856 0.5267 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8251 -0.1055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2418 0.4780 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4554 1.2749 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2524 1.4883 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8355 0.9050 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6220 0.1080 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 10 1 1 0 0 1 2 2 0 0 2 4 1 0 0 2 3 1 0 0 4 5 2 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 4 9 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 M CHG 2 2 1 3 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 197.233 > CP/7V-021 > C13H11NO > N-phenyl phenylnitrone $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -2.2550 0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2550 -0.8800 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5400 -1.2650 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8250 -0.8800 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.8250 0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5400 0.3850 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0550 0.3850 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6600 0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4850 0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0550 1.2650 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.2550 -0.4400 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 2.0900 0.5500 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1 6 1 0 0 5 7 1 0 0 1 2 2 0 0 7 8 1 0 0 2 3 1 0 0 8 9 2 0 0 3 4 2 0 0 7 10 2 0 0 4 5 1 0 0 9 11 1 0 0 5 6 2 0 0 9 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 197.277 > CP-1121 > C8H7NOS2 > 3,3-Dimercapto-1-pyridin-2-yl-propenone $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -0.6274 0.8581 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3138 0.4004 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3138 -0.4004 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6274 -0.8580 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1164 -0.4004 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.1164 0.4004 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7456 -0.9153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6036 -0.7436 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.9470 0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6036 0.7436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7456 0.9153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7720 -0.4456 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0575 -0.8580 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7720 -0.0001 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 5 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 6 11 1 0 0 3 13 1 0 0 5 6 1 0 0 1 6 1 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 12 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 197.577 > CP-1095 > C11ClNO > 3-Ethyl-octahydro-6-oxa-4a-aza-benzocycloheptene Hydrochloride $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -1.4283 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4283 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7138 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0006 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0006 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7138 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1427 1.2375 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -2.1427 -0.4125 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 0.7151 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7148 -0.4125 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 0.7148 -1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4291 -0.0000 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1.4283 0.8264 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1427 0.4139 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 2 8 1 0 0 4 10 1 0 0 5 9 1 0 0 9 13 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 10 11 2 0 0 10 12 1 0 0 13 14 3 0 0 M CHG 2 10 1 12 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 198.126 > 1-090 > C8H4F2N2O2 > (4,5-Difluoro-2-nitro-phenyl)-acetonitrile $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 0.3573 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3707 0.5945 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3707 -0.2304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3573 -0.6187 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0852 -0.2304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0852 0.5945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0986 -0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3573 1.8561 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8130 -0.6187 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.8130 1.0312 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0718 -1.8561 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3573 -1.4436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8130 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0986 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 14 1 0 0 4 12 1 0 0 2 3 1 0 0 5 9 1 0 0 3 4 1 0 0 6 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 3 7 2 0 0 1 2 1 0 0 1 8 2 0 0 11 12 1 0 0 13 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 198.222 > 52998-22-8 > CP-1202 > C8H14N4O2 > 5,6-Diamino-1,3-diethyl-1H-pyrimidine-2,4-dione $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -2.1410 0.0016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1410 -0.8234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4291 -1.2318 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7169 -0.8234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7169 0.0016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4291 0.4182 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0013 0.4120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0011 1.2370 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0031 -1.2370 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7115 -0.8245 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4259 -1.2370 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7121 -0.0026 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4266 0.4099 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1410 -0.0026 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 6 1 0 0 4 9 1 0 0 5 7 1 0 0 7 12 1 0 0 7 8 2 0 0 1 2 1 0 0 1 6 1 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 9 10 1 0 0 10 11 1 0 0 12 13 1 0 0 13 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 198.259 > 3-105 > C11H18O3 > 2-Ethoxy-cyclohex-2-enecarboxylic acid ethyl ester $$$$ CDXL12 15 16 0 0 0 0 0 0 0 0999 V2000 0.3817 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0465 -0.8235 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7618 -0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3817 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0961 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0961 1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3817 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3328 1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3328 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3328 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0473 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7618 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7618 -1.6501 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0473 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3328 -1.6501 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 10 1 1 0 0 2 3 1 0 0 1 4 1 0 0 4 5 2 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 4 9 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 10 11 2 0 0 11 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 198.26 > 1883-32-5 > CP/5V-035 > C14H14O > 2,2-Diphenyl-ethanol $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 0.4126 -0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4126 -0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4126 0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4126 0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8250 0.0000 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 1.6500 0.0000 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -0.8250 1.4290 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.6500 0.0000 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -0.8250 -1.4290 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 6 7 1 0 0 4 8 1 0 0 3 9 1 0 0 2 10 1 0 0 M CHG 2 6 1 7 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 198.434 > 3-120 > C5H2Cl3NO > 3,4,5-Trichloropyridine-N-oxide $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -0.3783 0.2161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0810 -0.2162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0810 -1.0269 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3783 -1.4593 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3243 -1.0269 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3243 -0.2162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3783 1.0268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0810 1.4593 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0810 0.2161 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.3243 1.4593 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 1 7 1 0 0 1 2 2 0 0 7 8 1 0 0 2 3 1 0 0 6 9 1 0 0 3 4 2 0 0 7 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 199.088 > 7073-94-1 > CP-1069 // 3-075 > C9H11Br > 1-Bromo-2-isopropyl-benzene $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -0.3783 0.2161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0810 -0.2162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0810 -1.0269 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3783 -1.4593 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3243 -1.0269 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3243 -0.2162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3783 1.0268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0810 1.4593 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0810 0.2161 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.3243 1.4593 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 1 7 1 0 0 1 2 2 0 0 7 8 1 0 0 2 3 1 0 0 6 9 1 0 0 3 4 2 0 0 7 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 199.088 > 7073-94-1 > CP-1069 > C9H11Br > 1-Bromo-2-isopropyl-benzene $$$$ CDXL12 15 17 0 0 0 0 0 0 0 0999 V2000 0.4377 -0.0027 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0053 -0.7020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0053 0.7020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2438 -0.0027 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.8061 0.7020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8061 -0.7020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2438 -0.0027 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4377 -1.4066 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4377 1.4600 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2438 1.4600 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2438 -1.4066 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0053 2.1593 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0053 -2.1593 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8061 -2.1593 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8061 2.1593 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 5 1 0 0 5 3 2 0 0 6 2 1 0 0 7 1 1 0 0 8 2 2 0 0 9 3 1 0 0 10 5 1 0 0 11 6 2 0 0 12 9 2 0 0 13 8 1 0 0 14 13 2 0 0 15 12 1 0 0 4 6 1 0 0 15 10 2 0 0 14 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 199.205 > CP/7V-038 > C12H9NO2 > Phenoxazin-10-ol $$$$ CDXL12 13 12 0 0 0 0 0 0 0 0999 V2000 -1.5995 0.0896 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9143 1.3019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5995 0.9329 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9143 -0.3321 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2291 0.0896 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.2291 0.9329 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1940 0.0896 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1940 0.9329 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5088 1.3019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8793 -0.3321 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.3355 -0.3216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0598 0.1102 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0598 -1.3019 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 8 9 1 0 0 6 9 1 0 0 3 1 1 0 0 7 10 1 0 0 1 4 2 0 0 4 5 1 0 0 1 11 1 0 0 11 12 1 0 0 5 6 2 0 0 2 6 1 0 0 2 3 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 200.708 > CP-1111 > C10H17ClN2 > 3-(5-Ethyl-pyridin-2-yl)-propylamine Hydrochloride $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -0.8659 1.1929 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5923 0.8017 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5923 -0.0363 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8659 -0.4274 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1955 -0.0363 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.1955 0.8017 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4750 -0.5391 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2571 -0.3716 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.5923 0.3548 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2571 1.0812 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4750 1.3046 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8659 -1.2654 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4750 -1.3046 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 6 11 1 0 0 4 12 1 0 0 5 6 1 0 0 1 6 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 201.632 > CP-1099 > C10ClNS > 4-Methyl-octahydro-6-thia-4a-aza-benzocycloheptene Hydrochloride $$$$ CDXL12 14 13 0 0 0 0 0 0 0 0999 V2000 0.3616 0.1985 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3616 -0.6111 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3362 0.6300 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0927 0.1985 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7959 0.6300 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4991 0.1985 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0701 -1.0426 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0701 -1.8676 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7845 -0.6302 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4991 -1.0426 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0701 0.6300 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7845 0.2176 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0701 1.4550 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3557 1.8676 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 3 1 0 0 1 2 1 0 0 3 4 1 0 0 1 11 1 0 0 4 5 2 0 0 2 7 1 0 0 5 6 1 0 0 7 8 2 0 0 7 9 1 0 0 9 10 1 0 0 11 12 2 0 0 11 13 1 0 0 13 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 202.208 > CP/4V-012 > C8H14N2O4 > dimethyl 1-[(2E)-but-2-en-1-yl]hydrazine-1,2-dicarboxylate $$$$ CDXL12 14 13 0 0 0 0 0 0 0 0999 V2000 0.0155 0.1972 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0155 -0.6151 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.6853 0.6325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4444 0.1972 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1452 0.6325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4444 -0.6151 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7163 -1.0451 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7163 -1.8701 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4308 -0.6325 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1452 -1.0451 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7163 0.6325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4308 0.2201 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7163 1.4575 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0017 1.8701 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 3 1 0 0 1 2 1 0 0 3 4 1 0 0 1 11 1 0 0 4 5 1 0 0 2 7 1 0 0 4 6 2 0 0 7 8 2 0 0 7 9 1 0 0 9 10 1 0 0 11 12 2 0 0 11 13 1 0 0 13 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 202.208 > CP/4V-014 > C8H14N2O4 > dimethyl 1-(2-methylprop-2-en-1-yl)hydrazine-1,2-dicarboxylate $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 0.7150 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4273 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7123 -0.4126 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7123 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7123 2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4273 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4273 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7123 -2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7123 2.8876 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4273 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7123 -2.8876 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 3 0 0 3 1 1 0 0 4 3 1 0 0 5 4 1 0 0 6 3 1 0 0 7 11 2 0 0 8 5 1 0 0 9 5 2 0 0 10 8 2 0 0 11 9 1 0 0 12 6 1 0 0 13 7 1 0 0 14 12 1 0 0 15 12 1 0 0 7 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 202.292 > SC-3411 > C14H18O > 1-(1-Isobutyl-prop-2-ynyloxy)-4-methyl-benzene $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 0.7144 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8579 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8579 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 2 0 0 5 6 1 0 0 1 6 2 0 0 4 7 1 0 0 9 10 1 0 0 10 11 3 0 0 8 9 1 0 0 12 13 1 0 0 13 14 1 0 0 13 15 1 0 0 9 12 1 0 0 1 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 202.292 > SC-3411 > C14H18O > 1-(1-Isobutyl-prop-2-ynyloxy)-4-methyl-benzene $$$$ CDXL12 14 13 0 0 0 0 0 0 0 0999 V2000 -2.8580 0.0140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1436 0.4265 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.5725 0.4265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8580 -0.8110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0716 0.8110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 0.0140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.4265 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -0.8110 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.0140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 0.0140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1436 0.4265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8580 0.0140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5725 0.4265 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 7 9 1 0 0 1 5 1 0 0 9 10 1 0 0 1 3 1 0 0 10 11 1 0 0 2 6 1 0 0 11 12 1 0 0 1 2 1 0 0 12 13 1 0 0 6 7 1 0 0 13 14 1 0 0 1 4 1 0 0 6 8 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 202.294 > 51644-96-3 > 0-567 > C10H22N2O2 > (5-Amino-pentyl)-carbamic acid tert-butyl ester $$$$ CDXL12 14 13 0 0 0 0 0 0 0 0999 V2000 -2.8545 -0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8600 -0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8600 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1450 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4273 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1450 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5723 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5723 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4273 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7123 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7178 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1450 1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4273 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 6 1 0 0 4 1 1 0 0 5 4 1 0 0 6 9 1 0 0 7 1 1 0 0 8 2 1 0 0 9 12 1 0 0 10 5 1 0 0 11 10 1 0 0 12 11 1 0 0 13 6 1 0 0 14 5 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 202.334 > SC-5104 > C12H26O2 > 1,8-Dimethoxy-2,7-dimethyl-octane $$$$ CDXL12 14 13 0 0 0 0 0 0 0 0999 V2000 2.5004 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7860 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0716 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0716 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7860 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5005 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7860 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7860 -1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2148 0.2063 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.9292 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2148 -0.2063 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.9292 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 7 1 0 0 7 8 1 0 0 7 9 1 0 0 2 10 1 0 0 11 12 1 0 0 8 11 1 0 0 13 14 1 0 0 1 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 202.334 > SC-5104 > C12H26O2 > 1,8-Dimethoxy-2,7-dimethyl-octane $$$$ CDXL12 15 17 0 0 0 0 0 0 0 0999 V2000 -2.1528 0.1764 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4502 0.6088 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4502 -0.2020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6933 -0.6344 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0093 -0.2020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0093 0.6088 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.6933 1.0412 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6933 1.8521 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1528 -0.6344 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7238 -0.6145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7238 -1.4395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4384 -1.8521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1528 -1.4395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1528 -0.6145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4384 -0.2020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 1 2 1 0 0 1 3 1 0 0 3 4 1 0 0 3 9 1 0 0 7 8 2 0 0 2 7 1 0 0 6 7 1 0 0 5 6 1 0 0 4 5 1 0 0 5 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 203.237 > CP-1066 > C12H13NO2 > 6-Methyl-4-phenyl-7-oxa-3-aza-bicyclo[4.1.0]heptan-2-one $$$$ CDXL12 15 16 0 0 0 0 0 0 0 0999 V2000 0.7314 0.1895 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7314 -0.6219 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0267 0.6219 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4305 -1.0597 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0267 1.4279 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0267 -1.0597 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4305 0.6219 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7260 0.1895 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4305 1.4279 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7314 1.8709 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7260 1.8709 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0267 -1.8709 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7260 -0.6219 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4305 0.6219 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4305 1.4279 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 2 0 0 5 3 1 0 0 6 2 1 0 0 7 1 1 0 0 8 3 2 0 0 9 7 1 0 0 10 9 1 0 0 11 5 2 0 0 12 6 1 0 0 13 6 1 0 0 14 8 1 0 0 15 14 2 0 0 10 5 1 0 0 15 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 203.28 > CP/8V-062 > C13H17NO > 1-(3,4-Dihydro-2H-quinolin-1-yl)-2-methyl-propan-1-one $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -0.6035 0.4054 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.3060 0.8377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0627 0.4054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0627 -0.4053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3060 -0.8377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3060 1.6484 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3060 -1.6484 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0992 0.8377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1171 1.6484 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5315 1.5404 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 0.6825 0.2544 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4690 -0.5425 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0524 -1.1258 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8492 -0.9123 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0627 -0.1154 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4794 0.4679 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 7 1 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 2 0 0 2 6 2 0 0 1 8 1 0 0 8 11 1 0 0 8 9 1 1 0 8 10 1 6 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 11 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 203.28 > CP-1003 > C13H17NO > Pent-3-enoic acid (1-phenyl-ethyl)-amide $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -2.8564 -0.0045 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8576 -0.8319 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1428 -1.2448 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4263 -0.8314 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4292 -0.0008 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1446 0.4083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7163 0.4144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0003 0.0046 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7127 0.4198 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4287 0.0100 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7095 1.2448 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4318 -0.8151 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1416 0.4252 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8576 0.0154 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1478 -1.2249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 1 0 0 9 11 2 0 0 10 12 1 0 0 10 13 1 0 0 13 14 1 0 0 12 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 203.28 > 3-102 > C13H17NO > N,N-Diethyl-3-phenyl-acrylamide $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 0.0013 -0.0000 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4287 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1437 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0013 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7164 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7164 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7164 1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4287 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4287 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7164 2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4287 -2.4751 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1437 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4287 2.4751 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1437 1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1437 2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 5 1 0 0 3 2 2 0 0 4 1 1 0 0 5 1 1 0 0 6 5 1 0 0 7 4 1 0 0 8 6 1 0 0 9 7 1 0 0 10 7 2 0 0 11 8 1 0 0 12 8 1 0 0 13 10 1 0 0 14 9 2 0 0 15 13 2 0 0 14 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 203.323 > SC-3405 > C14H21N > Benzyl-(1-isobutyl-allyl)-amine $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -0.0000 -0.2062 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8578 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8578 -1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8578 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 2 0 0 5 6 1 0 0 6 7 1 0 0 6 8 1 0 0 2 5 1 0 0 1 2 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 10 15 2 0 0 1 9 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 203.323 > SC-3405 > C14H21N > Benzyl-(1-isobutyl-allyl)-amine $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -1.4216 -0.0006 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4227 -0.8277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7083 -1.2403 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0078 -0.8272 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0050 0.0029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7101 0.4119 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7164 1.2403 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.7164 -1.2376 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -2.1407 -1.2334 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7164 0.4200 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4285 0.0076 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1407 0.4241 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 6 1 1 0 0 1 2 2 0 0 6 7 1 0 0 3 4 2 0 0 4 8 1 0 0 2 9 1 0 0 4 5 1 0 0 5 10 1 0 0 2 3 1 0 0 10 11 1 0 0 5 6 2 0 0 11 12 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 204.057 > CP-2003 > C7H7Cl2N3 > 5-Allyl-4,6-dichloro-pyrimidin-2-ylamine $$$$ CDXL12 14 13 0 0 0 0 0 0 0 0999 V2000 -0.7164 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7164 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4287 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0013 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4287 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4287 -1.2376 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4287 1.2376 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4287 1.2376 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7110 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0013 -1.2376 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1437 -0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1437 -0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1437 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7110 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 9 1 0 0 6 2 2 0 0 7 3 2 0 0 8 5 2 0 0 9 4 1 0 0 10 2 1 0 0 11 3 1 0 0 12 5 1 0 0 13 11 1 0 0 14 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 204.177 > SC-5136 > C8H12O6 > 2-Methoxycarbonyl-pentanedioic acid 1-methyl ester $$$$ CDXL12 14 13 0 0 0 0 0 0 0 0999 V2000 -0.3551 0.4083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3551 -0.4167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3570 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0690 0.4083 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3570 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3570 1.6500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3570 -1.6500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0690 -0.8302 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7841 -0.4188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7853 0.4062 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4979 -0.8323 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0690 -0.4167 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7835 -0.8292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4979 -0.4167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 12 1 0 0 4 5 1 0 0 5 6 2 0 0 3 7 2 0 0 2 8 1 0 0 8 9 1 0 0 9 10 2 0 0 9 11 1 0 0 1 2 1 0 0 1 5 1 0 0 12 13 1 0 0 13 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 204.177 > 3-106 > C8H12O6 > 2-Acetoxy-succinic acid 1-ethyl ester $$$$ CDXL12 15 17 0 0 0 0 0 0 0 0999 V2000 -2.1619 1.0810 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1619 0.2703 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4593 -0.1621 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7026 0.2703 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7026 1.0810 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4593 1.5133 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.1621 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7026 0.2703 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7026 1.0810 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4593 -0.1621 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1619 0.2703 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8648 -0.7567 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2430 -1.5133 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0537 -1.3511 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1619 -0.5404 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 8 9 2 0 0 5 9 1 0 0 8 10 1 0 0 1 2 1 0 0 10 11 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 2 0 0 5 6 1 0 0 10 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 10 15 1 0 0 1 6 2 0 0 4 7 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 204.222 > CP-1164 > C12H12O3 > 2-(2-Methyl-[1,3]dioxolan-2-yl)-benzofuran $$$$ CDXL12 8 6 0 0 0 0 0 0 0 0999 V2000 -1.2655 0.9605 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6848 0.3746 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2655 -0.1545 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1039 0.9605 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -0.1039 -0.1545 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2800 -0.9605 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6822 0.0959 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1.2655 -0.4874 0.0000 K 0 3 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 4 1 0 0 2 5 1 0 0 2 3 1 0 0 5 6 2 0 0 5 7 1 0 0 M CHG 2 7 -1 8 1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 M END > 205.092 > CP/6V-64 > C4H6BrKO2 > potassium 2-bromo-2-methylpropanoate $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -0.7739 0.4041 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0381 0.7865 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6976 0.4041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6953 -0.3617 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4264 -0.7440 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1629 -0.3615 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1605 0.4072 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4251 0.7860 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1618 0.4119 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1629 -0.3552 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4286 0.7945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4344 1.5629 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4269 -0.7379 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7124 -0.3254 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4269 -1.5629 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 10 13 1 0 0 2 3 1 0 0 11 9 1 0 0 5 6 2 0 0 11 12 2 0 0 11 1 1 0 0 1 2 1 0 0 6 7 1 0 0 3 4 2 0 0 7 8 2 0 0 8 3 1 0 0 4 5 1 0 0 9 10 2 0 0 13 14 1 0 0 13 15 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 205.21 > SC-8005 > C11H11NO3 > 3-Benzylcarbamoyl-acrylic acid $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -1.7781 0.4066 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0637 0.8191 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7823 -0.4184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0698 -0.8309 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0708 -1.6559 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7858 -2.0675 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3568 -2.0693 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3492 0.4066 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0637 1.6441 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3594 0.8274 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0777 0.4213 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7858 0.8414 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7760 1.6663 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0523 2.0693 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3472 1.6469 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 1 3 2 0 0 3 4 1 0 0 4 5 1 0 0 5 6 2 0 0 5 7 1 0 0 2 8 1 0 0 2 9 2 0 0 8 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 205.21 > 15329-69-8 > 0-032 > C11H11NO3 > 4-Phenylcarbamoyl-but-3-enoic acid $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 0.0026 -0.6746 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4524 -0.0768 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5952 -0.0768 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.8069 -0.6746 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8334 -0.7857 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4048 -0.0768 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0555 0.5105 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2461 -1.3730 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4048 0.7804 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1084 -0.4577 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8015 0.2937 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0555 1.3730 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1084 1.1614 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8015 -0.0768 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8015 0.7804 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 1 1 0 0 4 1 2 0 0 5 2 2 0 0 6 4 1 0 0 7 2 1 0 0 8 4 1 0 0 9 6 1 0 0 10 6 2 0 0 11 7 1 0 0 12 7 1 0 0 13 9 2 0 0 14 10 1 0 0 15 14 2 0 0 15 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 205.253 > CP/8V-001 > C12H15NO2 > (1Z)-1-phenylethanone O-isobutyryloxime $$$$ CDXL12 15 16 0 0 0 0 0 0 0 0999 V2000 -0.6934 0.4053 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4500 0.8377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1526 0.4053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1526 -0.4054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4500 -0.8377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4500 1.6483 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4500 -1.6483 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0091 0.8377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4500 0.0270 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7237 0.4252 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7237 -0.3998 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4381 -0.8124 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1526 -0.3998 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1526 0.4252 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4381 0.8377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 2 6 2 0 0 10 8 1 0 0 1 8 1 0 0 5 9 1 0 0 4 9 1 0 0 5 7 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 205.253 > CP-1009 > C12H15NO2 > N-Benzyl-2-(3-methyl-oxiranyl)-acetamide $$$$ CDXL12 16 18 0 0 0 0 0 0 0 0999 V2000 -0.3451 -0.2204 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4088 0.2150 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0458 0.2150 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4088 1.0218 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1095 -0.2204 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0458 1.0218 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3451 1.4572 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7465 -0.2204 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1095 -1.0166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8049 0.2150 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7465 1.4572 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5057 0.2150 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5057 -0.2204 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8049 -1.4572 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5057 1.0218 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5057 -1.0166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 2 1 0 0 5 2 1 0 0 6 3 1 0 0 7 6 1 0 0 8 3 2 0 0 9 5 2 0 0 10 5 1 0 0 11 6 2 0 0 12 8 1 0 0 13 10 2 0 0 14 9 1 0 0 15 12 2 0 0 16 13 1 0 0 7 4 2 0 0 15 11 1 0 0 16 14 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 205.255 > 612-96-4 > CP/8V-026 > C15H11N > 2-Phenyl-quinoline $$$$ CDXL12 15 14 0 0 0 0 0 0 0 0999 V2000 0.0000 0.6186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4271 1.4436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7122 1.0311 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4271 0.6186 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7177 1.8560 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7177 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.4436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7122 1.8560 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1447 1.8560 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4271 1.4436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7177 -0.6186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.0311 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1447 1.8560 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.8560 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7122 -0.6186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 4 1 0 0 3 1 3 0 0 4 6 1 0 0 5 2 1 0 0 6 1 1 0 0 7 5 2 0 0 8 7 1 0 0 9 2 2 0 0 10 8 2 0 0 11 6 1 0 0 12 11 1 0 0 13 10 1 0 0 14 12 1 0 0 15 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 205.296 > SC-3403 > C13H19NO > Hexa-2,4-dienoic acid (1-isobutyl-prop-2-ynyl)-amide $$$$ CDXL12 15 14 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8578 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5723 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.2062 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 -1.0313 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8578 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8578 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5723 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 2 0 0 5 6 1 0 0 1 7 2 0 0 9 10 1 0 0 10 11 3 0 0 12 13 1 0 0 13 14 1 0 0 13 15 1 0 0 9 12 1 0 0 8 9 1 0 0 1 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 205.296 > SC-3403 > C13H19NO > Hexa-2,4-dienoic acid (1-isobutyl-prop-2-ynyl)-amide $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -1.5147 0.7439 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2055 0.3189 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2055 -0.5315 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5147 -0.9034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7706 -0.5315 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7706 0.3189 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0265 0.5315 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7706 0.3189 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7706 -0.5315 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5147 -0.9034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2055 -0.5315 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2055 0.3189 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5147 0.7439 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0797 -0.9034 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7706 -1.3287 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 0.0265 1.3287 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 8 13 1 0 0 9 14 1 0 0 6 7 1 0 0 9 15 1 1 0 7 16 1 0 0 1 2 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 205.296 > CP-1132 > C13H19NO > 2-(1-Pyridin-2-yl-ethyl)-cyclohexanol $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -1.5022 1.2387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1873 0.8169 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1873 -0.0263 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5022 -0.3953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7643 -0.0263 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7643 0.8169 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0263 1.0278 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7643 0.8169 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7643 -0.0263 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5022 -0.3953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1873 -0.0263 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1873 0.8169 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5022 1.2387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0791 -0.3953 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7643 -0.8169 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 -1.5022 -1.2387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 8 13 1 0 0 9 14 1 0 0 6 7 1 0 0 9 15 1 1 0 4 16 1 0 0 1 2 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 205.296 > CP1133 > C13H19NO > 2-(6-Methyl-pyridin-2-ylmethyl)-cyclohexanol $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -1.4304 -0.0041 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7184 -1.2409 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4304 -0.8245 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0020 -0.8245 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7184 0.4164 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0020 0.0041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1426 -1.2409 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7184 1.2409 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.7184 -1.2409 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 2.1426 0.4206 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7142 0.4164 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4304 0.0083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 1 2 0 0 4 6 1 0 0 5 1 1 0 0 6 5 2 0 0 7 3 1 0 0 8 5 1 0 0 9 4 1 0 0 10 12 2 0 0 11 6 1 0 0 12 11 1 0 0 2 4 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 206.029 > SC-10-04 > C6H5Cl2N3O > (2-Amino-4,6-dichloro-pyrimidin-5-yl)-acetaldehyde $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -1.4215 -0.0007 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4226 -0.8277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7082 -1.2402 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0078 -0.8272 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0049 0.0029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7100 0.4119 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7163 1.2402 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.7163 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -2.1405 -1.2334 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7163 0.4199 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4283 0.0076 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1405 0.4241 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 6 7 1 0 0 3 4 2 0 0 4 8 1 0 0 2 9 1 0 0 4 5 1 0 0 5 10 1 0 0 2 3 1 0 0 10 11 1 0 0 5 6 2 0 0 11 12 2 0 0 6 1 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 206.029 > CP-2004 > C6H5Cl2N3O > (2-Amino-4,6-dichloro-pyrimidin-5-yl)-acetaldehyde $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -0.2871 0.4049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5569 0.4049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8193 0.9318 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6997 -0.3096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5246 -0.3096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9372 -1.0240 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5246 -1.7385 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6997 -1.7385 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2871 -1.0240 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1403 -0.1785 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9267 -0.9754 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.9372 0.0351 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1403 0.9318 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9252 0.6781 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.9675 1.7385 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 13 1 0 0 1 4 1 0 0 2 10 1 0 0 3 1 1 0 0 4 5 2 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 4 9 1 0 0 10 11 2 0 0 10 12 1 0 0 13 14 2 0 0 13 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 206.195 > CP/9V-021 > C11H10O4 > 2-(1-Phenyl-ethylidene)-malonic acid $$$$ CDXL12 15 16 0 0 0 0 0 0 0 0999 V2000 0.5211 0.9818 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0344 0.3135 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0344 1.6528 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2901 -0.4703 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2901 2.4338 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7493 0.5693 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2901 -1.0505 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7493 1.3943 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0904 -0.6848 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0811 -1.8508 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0877 -0.8416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6734 -0.1017 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6614 -2.4338 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6734 -1.4218 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4589 -2.2221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 3 2 0 0 6 2 1 0 0 7 4 1 0 0 8 3 1 0 0 4 9 1 0 0 10 7 1 0 0 11 7 2 0 0 12 9 1 0 0 13 10 2 0 0 14 11 1 0 0 15 14 2 0 0 8 6 1 0 0 13 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 206.238 > SC-3513 > C12H14O3 > 5-(Methoxy-phenyl-methyl)-dihydro-furan-2-one $$$$ CDXL12 15 16 0 0 0 0 0 0 0 0999 V2000 1.1195 0.1293 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6715 -0.4838 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2590 -1.1983 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4521 -1.0268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3658 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4920 -0.3976 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3487 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0631 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0631 -1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7776 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4920 -1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4920 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7776 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3487 1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0631 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 1 5 1 0 0 2 6 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 8 13 2 0 0 7 8 1 0 0 14 15 1 0 0 7 14 1 0 0 5 7 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 206.238 > SC-3513 > C12H14O3 > 5-(Methoxy-phenyl-methyl)-dihydro-furan-2-one $$$$ CDXL12 16 18 0 0 0 0 0 0 0 0999 V2000 -1.4246 -0.8239 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4260 -1.6519 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7091 -2.0649 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7114 -0.4164 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0043 -0.8192 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0034 -1.6467 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7088 -2.0572 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4260 -1.6418 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4199 -0.8158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7016 -0.4100 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7016 0.4150 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4161 0.8274 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7016 2.0649 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0128 1.6524 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4161 1.6524 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0128 0.8274 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 10 11 1 0 0 2 3 1 0 0 5 6 1 0 0 3 6 2 0 0 6 7 1 0 0 1 2 2 0 0 7 8 2 0 0 5 4 2 0 0 8 9 1 0 0 4 1 1 0 0 9 10 2 0 0 10 5 1 0 0 11 12 2 0 0 13 14 1 0 0 11 16 1 0 0 12 15 1 0 0 15 13 2 0 0 14 16 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 206.243 > CP/10V-093 > C14H10N2 > 4-Phenyl-cinnoline $$$$ CDXL12 16 18 0 0 0 0 0 0 0 0999 V2000 -2.4983 -0.2090 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4997 -1.0399 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7855 -1.4491 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7878 0.2053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0676 -0.2097 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0667 -1.0347 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3521 -1.4414 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3624 -1.0298 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3563 -0.2009 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3538 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0707 0.2117 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7851 -0.2009 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4997 1.0367 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7851 1.4491 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4997 0.2117 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0707 1.0367 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 9 11 1 0 0 2 3 1 0 0 5 6 1 0 0 3 6 2 0 0 6 7 1 0 0 1 2 2 0 0 7 8 2 0 0 5 4 2 0 0 8 9 1 0 0 4 1 1 0 0 9 10 2 0 0 10 5 1 0 0 11 12 2 0 0 13 14 1 0 0 11 16 1 0 0 12 15 1 0 0 15 13 2 0 0 14 16 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 206.243 > CP/10V-110 > C14H10N2 > 3-Phenyl-cinnoline $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -1.7982 -0.8179 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7982 0.0007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0820 -1.2274 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3655 -0.8179 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3655 0.0007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0820 0.4101 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3508 0.4101 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0671 0.0007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7835 0.4101 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3508 1.2287 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.4997 0.0007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4997 -0.8179 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2161 -1.2274 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.5063 -1.2287 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2161 -0.8209 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 1 3 1 0 0 7 8 1 0 0 8 9 1 0 0 7 10 1 0 0 3 4 2 0 0 9 11 2 0 0 4 5 1 0 0 11 12 1 0 0 5 6 2 0 0 12 13 1 0 0 2 6 1 0 0 1 14 1 0 0 5 7 1 0 0 14 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 206.284 > CP-1116 > C12H18N2O > 5-Amino-5-(6-ethyl-pyridin-3-yl)-pent-2-en-1-ol $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -0.3305 -0.1831 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3352 -1.0081 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3787 0.2346 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0927 -0.1779 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5834 0.5134 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2088 -1.0315 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0450 0.2293 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0450 1.0543 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4740 1.0543 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4740 0.2293 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7595 1.4668 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7595 -0.1831 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7138 -0.6482 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4740 -0.3275 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6114 -1.4668 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 7 1 1 0 0 4 6 1 0 0 4 5 1 0 0 4 13 1 0 0 1 3 1 0 0 3 4 1 0 0 7 8 2 0 0 9 10 1 0 0 7 12 1 0 0 8 11 1 0 0 11 9 2 0 0 10 12 2 0 0 13 14 1 0 0 13 15 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 207.226 > CP/6V-010 > C11H13NO3 > 2-Benzoylamino-2-methyl-propionic acid $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -1.2922 0.4580 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5053 1.1869 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9493 0.2448 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5769 0.0472 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5819 -0.7850 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4851 -0.2624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9013 -0.8455 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.2818 -0.4763 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1384 0.4631 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.8529 0.0506 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8529 -0.7744 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2818 -0.7744 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2818 0.0506 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5673 -1.1869 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5673 0.4631 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 4 1 0 0 1 6 1 0 0 4 9 1 0 0 1 2 1 0 0 6 7 2 0 0 6 8 1 0 0 4 5 2 0 0 9 10 1 0 0 1 3 1 0 0 10 11 2 0 0 12 13 1 0 0 10 15 1 0 0 11 14 1 0 0 14 12 2 0 0 13 15 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 207.226 > CP/6V-037 > C11H13NO3 > 2,2-Dimethyl-N-phenyl-malonamic acid $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 0.3812 1.0256 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3812 0.2158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0844 -0.2156 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7877 0.2158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7877 1.0256 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0844 1.4570 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3700 1.4570 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3700 -0.2156 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3700 -1.0255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3812 -1.4570 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0732 -1.4570 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0844 -1.0255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0732 1.0256 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7877 1.4381 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0732 0.2007 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 7 1 0 0 7 13 1 0 0 1 2 2 0 0 2 8 1 0 0 2 3 1 0 0 8 9 1 0 0 3 4 2 0 0 9 10 2 0 0 4 5 1 0 0 9 11 1 0 0 5 6 2 0 0 3 12 1 0 0 1 6 1 0 0 13 14 2 0 0 13 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 207.226 > CP/9V-005 > C11H13NO3 > (2-Acetylamino-3-methyl-phenyl)-acetic acid $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 2.1447 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7149 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4271 0.8249 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.1447 -0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7177 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8541 0.8249 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1447 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7177 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4271 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4271 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1447 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8569 -0.8249 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.5718 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5718 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 1 1 0 0 4 1 2 0 0 5 2 2 0 0 6 5 1 0 0 7 1 1 0 0 8 12 2 0 0 9 6 1 0 0 10 6 2 0 0 11 9 2 0 0 12 10 1 0 0 13 8 1 0 0 14 7 1 0 0 15 13 1 0 0 8 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 207.226 > SC-3218 > C11H13NO3 > [2-(4-Methoxy-phenyl)-vinyl]-carbamic acid methyl ester $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -1.7852 0.4121 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7864 -0.4152 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0715 -0.8280 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3551 -0.4147 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3580 0.4157 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0733 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3600 -0.8261 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3613 -1.6511 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0764 -2.0624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0777 -2.8874 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7903 -1.6488 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0758 1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3613 2.0624 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7903 2.0624 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7903 2.8874 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 9 11 1 0 0 5 6 2 0 0 6 1 1 0 0 6 12 1 0 0 1 2 2 0 0 4 7 1 0 0 3 4 2 0 0 7 8 1 0 0 8 9 1 0 0 4 5 1 0 0 9 10 2 0 0 12 13 2 0 0 12 14 1 0 0 14 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 207.226 > SC-1704 > C11H13NO3 > 3-Isopropenyloxyamino-benzoic acid methyl ester $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8579 -0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.5723 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5723 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 1 3 2 0 0 1 4 1 0 0 5 6 2 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 7 12 2 0 0 13 14 1 0 0 10 13 1 0 0 6 7 1 0 0 2 5 1 0 0 4 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 207.226 > SC-3218 > C11H13NO3 > [2-(4-Methoxy-phenyl)-vinyl]-carbamic acid methyl ester $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -0.0060 -0.0072 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7085 0.4253 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4112 -0.0072 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7085 1.2360 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7508 0.4253 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4533 -0.0072 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7508 1.2360 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1677 0.4253 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8704 -0.0072 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8704 -0.8179 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1677 -1.2503 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4112 -0.8179 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1559 0.4253 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8704 0.0128 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1559 1.2503 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 5 1 0 0 2 3 1 0 0 5 6 1 0 0 3 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 3 12 1 0 0 5 7 1 0 0 6 13 1 0 0 2 4 2 0 0 1 2 1 0 0 13 14 2 0 0 13 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 207.226 > CP-1017 > C11H13NO3 > 3-Benzoylamino-butyric acid $$$$ CDXL12 16 18 0 0 0 0 0 0 0 0999 V2000 -2.1040 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1040 -1.0408 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4200 -1.4138 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7359 -1.0408 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7359 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4200 0.1669 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0001 0.1669 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6840 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6840 -1.0408 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3682 -1.4138 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1040 -1.0408 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1040 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3682 0.1669 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0001 -1.4138 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 1.4138 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0001 1.0013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 6 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 8 13 1 0 0 4 14 1 0 0 9 14 2 0 0 7 16 1 0 0 5 7 1 0 0 1 2 2 0 0 7 8 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 15 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 207.27 > CP/4V-043 > C15H13N > 9-Ethyl-acridine $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 1.4231 -0.2371 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4231 0.6061 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7379 1.0279 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.6061 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.2371 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7379 -0.6061 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7379 -0.6061 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7379 1.8711 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1609 -0.6061 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4231 -0.2371 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1609 -0.6061 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1609 -1.4495 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4231 -1.8711 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7379 -1.4495 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 7 1 0 0 1 2 1 0 0 3 8 1 0 0 2 3 1 0 0 1 9 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 7 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 7 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 207.292 > CP-1075 > C11H13NOS > 2,6-Dimethyl-4-phenyl-6H-[1,3,5]oxathiazine $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -2.1458 -0.4167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4292 -0.0042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7167 -0.4167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4292 0.8208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7167 1.2417 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0042 -0.0042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4292 0.8333 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0042 0.8291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8583 0.0166 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1458 -1.2417 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3584 0.3791 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8583 -0.0042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7084 1.2417 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4292 0.0083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1458 -0.4042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 2 2 0 0 5 4 1 0 0 6 3 2 0 0 7 13 1 0 0 8 5 2 0 0 9 15 1 0 0 10 1 1 0 0 11 1 1 0 0 12 1 1 0 0 13 8 1 0 0 14 7 1 0 0 15 14 1 0 0 6 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 207.312 > SC-9012 > C13H21NO > 2-(4-tert-Butyl-benzylamino)-ethanol $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 1.1103 -0.2349 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1103 0.5967 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3119 0.5967 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3992 1.0084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0272 1.0084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7465 -0.2349 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7465 0.5967 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3119 -0.2349 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9294 -0.0894 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3992 -0.6466 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4576 -0.6466 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.2081 0.6841 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3973 -1.0084 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0272 -0.6466 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4576 -0.7215 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 8 2 0 0 4 2 2 0 0 5 3 1 0 0 6 7 1 0 0 7 5 2 0 0 8 10 1 0 0 9 1 1 0 0 10 1 1 0 0 11 6 2 0 0 12 9 2 0 0 13 1 1 0 0 14 6 1 0 0 15 9 1 0 0 3 4 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 208.211 > SC-3030 > C11H12O4 > 4-acetyl coumaric acid $$$$ CDXL12 16 18 0 0 0 0 0 0 0 0999 V2000 -1.4382 -0.8322 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4382 -1.6429 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7355 -2.0751 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0329 -1.6429 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0329 -0.8322 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7355 -0.3998 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7237 -2.0751 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4264 -1.6429 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4264 -0.8322 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7237 -0.3998 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7237 0.4251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4382 0.8376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4382 1.6626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7237 2.0751 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0093 1.6626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0093 0.8376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 1 0 0 5 10 1 0 0 10 11 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 11 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 208.258 > CP/10V-043 > C14H12N2 > 4-Phenyl-3,4-dihydro-cinnoline $$$$ CDXL12 16 18 0 0 0 0 0 0 0 0999 V2000 -2.4105 -0.5306 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4105 -1.3403 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7125 -1.7719 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0094 -1.3403 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0094 -0.5306 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7125 -0.0990 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1995 -1.6120 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.2852 -0.9620 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1995 -0.2589 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0189 0.5509 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8161 0.7632 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3985 0.1788 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1957 0.3911 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4105 1.1875 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8281 1.7719 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0309 1.5596 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 8 2 0 0 8 9 1 0 0 5 9 1 0 0 3 4 2 0 0 9 10 1 0 0 10 11 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 4 7 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 11 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 208.258 > CP/3V-023 > C14H12N2 > 1-Benzyl-1H-benzoimidazole $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -2.1528 -0.8179 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1528 0.0007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4364 -1.2274 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7201 -0.8179 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7201 0.0007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4364 0.4101 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0038 0.4101 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0038 1.2287 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.8609 -1.2287 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5707 -0.8209 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7126 0.0007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4271 0.4131 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1416 0.0007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8561 0.4131 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5707 0.0007 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 5 6 2 0 0 2 6 1 0 0 1 9 1 0 0 5 7 1 0 0 9 10 1 0 0 7 11 1 0 0 7 8 1 0 0 2 1 2 0 0 1 3 1 0 0 3 4 2 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 208.3 > CP-1117 > C12H20N2O > 2-Amino-2-(6-ethyl-pyridin-3-yl)-cyclopentanol $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -0.7150 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0027 -0.0000 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7150 1.2376 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4301 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4301 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7150 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1424 0.4126 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4301 -0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1424 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4301 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8573 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1424 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8573 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1424 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8573 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 2 0 0 4 1 1 0 0 5 6 1 0 0 6 2 1 0 0 7 5 1 0 0 8 5 1 0 0 9 4 2 0 0 10 4 1 0 0 11 7 1 0 0 12 8 1 0 0 13 9 1 0 0 14 10 2 0 0 15 14 1 0 0 13 15 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 209.242 > SC-4101 > C11H15NO3 > N-(2,2-Dimethoxy-ethyl)-benzamide $$$$ CDXL12 16 18 0 0 0 0 0 0 0 0999 V2000 -1.0008 0.4308 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0008 -0.4363 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4063 -0.0545 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2918 0.8071 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2918 -0.8126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6988 -0.2181 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9953 -0.6490 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.6988 0.5944 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.6988 0.8071 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6988 -0.8126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2918 1.6634 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2918 -1.6743 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0008 -2.0398 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0008 2.0398 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6988 1.6634 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6988 -1.6743 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 4 1 0 0 4 1 2 0 0 5 2 2 0 0 6 7 1 0 0 7 3 1 0 0 8 6 2 0 0 9 1 1 0 0 10 2 1 0 0 11 4 1 0 0 12 5 1 0 0 13 16 1 0 0 14 15 1 0 0 15 9 2 0 0 16 10 2 0 0 3 5 1 0 0 14 11 2 0 0 12 13 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 209.243 > CP/5V-025 > C14H11NO > N-(9H-Fluoren-9-yl)-formamide $$$$ CDXL12 16 18 0 0 0 0 0 0 0 0999 V2000 0.2971 -0.0216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2863 -0.7671 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2863 0.8209 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9776 0.4051 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9776 -0.3944 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1396 -0.0216 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 1.7230 -0.6050 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -0.2863 1.6149 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2863 -1.6096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5664 0.6644 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7230 0.8209 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7230 -0.8156 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9776 2.0417 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9776 -2.0417 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7230 -1.6096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7230 1.6149 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 2 0 0 5 2 1 0 0 6 1 2 0 0 7 6 1 0 0 8 3 1 0 0 9 2 2 0 0 10 6 1 0 0 11 4 1 0 0 12 5 2 0 0 13 8 2 0 0 14 9 1 0 0 15 14 2 0 0 16 13 1 0 0 5 4 1 0 0 11 16 2 0 0 15 12 1 0 0 M CHG 2 6 1 7 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 209.243 > CP/6V-044 > C14H11NO > N-9H-fluoren-9-ylidene-N-methylamine oxide $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -0.3572 0.5674 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.1139 0.9999 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8162 0.5674 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1139 1.8644 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3453 0.9999 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0479 0.5674 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3453 1.8644 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8162 -0.2432 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5188 -0.6214 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5188 -1.4861 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8162 -1.8644 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1139 -1.4861 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1139 -0.6214 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8043 0.9999 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5188 0.5874 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3 8 1 0 0 1 2 1 0 0 1 5 1 0 0 2 3 1 0 0 5 6 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 8 13 2 0 0 5 7 1 0 0 6 14 1 0 0 2 4 2 0 0 14 15 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 209.285 > CP-1019 > C12H19NO2 > 3-(2-cyclohex-1-enyl-acetamido)-butanal $$$$ CDXL12 16 18 0 0 0 0 0 0 0 0999 V2000 -0.0000 0.5099 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -1.1394 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7119 0.0975 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7174 0.0975 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7119 -0.7270 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7174 -0.7270 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5278 1.1394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5333 1.1394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 0.5099 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.5099 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -1.1394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -1.1394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1439 0.0975 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1439 0.0975 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1439 -0.7270 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1439 -0.7270 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 6 1 0 0 3 1 1 0 0 4 1 1 0 0 5 3 2 0 0 6 4 2 0 0 7 1 1 0 0 8 1 1 0 0 9 3 1 0 0 10 4 1 0 0 11 6 1 0 0 12 5 1 0 0 13 10 2 0 0 14 9 2 0 0 15 14 1 0 0 16 13 1 0 0 2 5 1 0 0 16 11 2 0 0 12 15 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 209.286 > SC-7034 > C15H15N > 9,9 Dimethyl acridan $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7093 -0.2069 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7105 -1.0337 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0039 -1.4463 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7199 -1.0332 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7170 -0.2033 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0021 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4282 0.2136 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.4282 -1.4436 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.4282 -1.4395 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -0.0041 1.0338 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7187 1.4463 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 6 1 1 0 0 6 10 1 0 0 1 2 2 0 0 5 7 1 0 0 3 4 2 0 0 4 8 1 0 0 2 9 1 0 0 4 5 1 0 0 2 3 1 0 0 10 11 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 209.457 > 56961-75-2 > CP-2037 > C7H3Cl3O > 2,3,5-Trichloro-benzaldehyde $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 0.7136 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7136 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0013 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0013 1.4438 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7136 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4314 -0.2063 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4314 1.4438 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0013 -1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7136 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4314 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7136 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4314 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1409 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1409 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 2 0 0 5 3 1 0 0 6 1 1 0 0 7 2 1 0 0 8 3 1 0 0 9 5 1 0 0 10 5 2 0 0 11 6 1 0 0 12 8 1 0 0 13 9 2 0 0 14 10 1 0 0 15 14 2 0 0 13 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 210.226 > SC-3109 > C11H14O4 > 2,3-Dimethoxy-3-phenyl-propionic acid methyl ester $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 0.3603 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0726 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0726 -1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3603 1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7902 0.2063 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 -1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7821 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4999 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3603 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7821 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4999 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4999 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 2 0 0 5 3 1 0 0 6 1 1 0 0 7 2 1 0 0 8 3 1 0 0 9 5 1 0 0 10 5 2 0 0 11 7 1 0 0 12 8 1 0 0 13 9 2 0 0 14 10 1 0 0 15 14 2 0 0 13 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 210.226 > SC-3518 > C11H14O4 > 2-Hydroxy-3-methoxy-3-phenyl-propionic acid methyl ester $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.2063 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 1.8562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.8562 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 1 4 2 0 0 1 5 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 6 11 2 0 0 3 6 1 0 0 12 13 1 0 0 3 12 1 0 0 2 14 1 0 0 5 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 210.226 > SC-3126 > C11H14O4 > 2-Hydroxy-3-methoxy-3-phenyl-propionic acid methyl ester $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 0.7144 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 0.2063 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -1.0312 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 1.8563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -1.0312 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -1.8563 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 1 4 2 0 0 1 5 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 6 11 2 0 0 3 6 1 0 0 12 13 1 0 0 3 12 1 0 0 2 14 1 0 0 5 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 210.226 > SC-3518 > C11H14O4 > 2-Hydroxy-3-methoxy-3-phenyl-propionic acid methyl ester $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 0.4537 0.2447 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8662 0.9596 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0413 -0.4674 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2640 0.6571 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6911 0.9596 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1685 -0.1678 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2640 1.4821 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7837 -0.4674 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4537 -1.1823 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9734 0.2447 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1961 -1.1823 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0413 -1.8945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9734 1.8945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6911 0.6571 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7837 -1.8945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6911 1.4821 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 2 2 0 0 6 1 1 0 0 7 4 1 0 0 8 3 2 0 0 9 3 1 0 0 10 4 2 0 0 11 8 1 0 0 12 9 2 0 0 13 7 2 0 0 14 10 1 0 0 15 12 1 0 0 16 14 2 0 0 13 16 1 0 0 11 15 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 210.271 > SC-3506 > C15H14O > 1,1-Diphenyl-prop-2-en-1-ol $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -0.0027 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0027 0.6186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7149 -0.6186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7149 -0.6186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7149 1.0311 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7149 -1.4436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4299 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7149 -1.4436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4299 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7149 1.8560 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1421 -0.6186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4299 -1.8560 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4299 -1.8560 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1421 -0.6186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1421 -1.4436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1421 -1.4436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 1 1 0 0 5 2 1 0 0 6 3 2 0 0 7 3 1 0 0 8 4 1 0 0 9 4 2 0 0 10 5 1 0 0 11 9 1 0 0 12 8 2 0 0 13 6 1 0 0 14 7 2 0 0 15 14 1 0 0 16 11 2 0 0 16 12 1 0 0 13 15 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 210.271 > SC-3509 > C15H14O > 1,1-diphenyl-2-methoxyethene $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -0.7167 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7167 -1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0042 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4292 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7084 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4292 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1416 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4292 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4292 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1416 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1416 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8583 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8583 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1416 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8583 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8583 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 1 1 0 0 5 3 1 0 0 6 5 1 0 0 7 4 1 0 0 8 4 2 0 0 9 6 1 0 0 10 6 2 0 0 11 8 1 0 0 12 7 2 0 0 13 10 1 0 0 14 9 2 0 0 15 11 2 0 0 16 13 2 0 0 12 15 1 0 0 14 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 210.271 > 1083-30-3 > SC-1317 > C15H14O > Benzylacetophenone $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -0.0013 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7164 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0013 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7110 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1437 0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4287 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7110 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4287 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7164 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7164 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4287 2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1437 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7164 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7110 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0013 -2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1437 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 2 0 0 5 6 1 0 0 6 4 1 0 0 7 3 1 0 0 8 2 2 0 0 9 2 1 0 0 10 3 2 0 0 11 9 2 0 0 12 8 1 0 0 13 10 1 0 0 14 7 2 0 0 15 13 2 0 0 16 11 1 0 0 14 15 1 0 0 16 12 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 210.271 > SC-3504 > C15H14O > 3,3-Diphenyl-prop-2-en-1-ol $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.8251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 1.6501 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 1.6501 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.8251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 1 4 1 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 5 10 2 0 0 1 5 1 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 11 16 2 0 0 1 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 210.271 > SC-3506 > C15H14O > 1,1-Diphenyl-prop-2-en-1-ol $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 0.7108 0.0000 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.7163 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4285 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7163 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7108 0.8249 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0013 1.2374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4285 -1.2374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4285 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4285 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4285 1.2374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 1 1 0 0 4 1 1 0 0 5 2 1 0 0 6 7 1 0 0 7 5 1 0 0 8 4 1 0 0 9 4 1 0 0 10 4 1 0 0 11 2 2 0 0 12 5 2 0 0 13 14 2 0 0 14 11 1 0 0 12 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 210.336 > SC-5118 > C12H18OS > (2-tert-Butylsulfanylmethyl-phenyl)-methanol $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.0000 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 3 4 1 0 0 4 5 2 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 3 8 2 0 0 11 12 1 0 0 11 14 1 0 0 11 13 1 0 0 10 11 1 0 0 9 10 1 0 0 4 9 1 0 0 1 3 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 210.336 > SC-5118 > C12H18OS > (2-((tert-butylthio)methyl)phenyl)methanol $$$$ CDXL12 13 12 0 0 0 0 0 0 0 0999 V2000 1.9298 -0.3407 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -0.7820 0.3465 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2019 -0.3636 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1870 1.0653 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.0269 -0.3551 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4467 -1.0653 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.2093 1.0475 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3842 1.0475 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0283 0.3330 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3842 -0.3815 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2093 -0.3815 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6217 0.3330 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.4467 0.3330 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 2 4 2 0 0 3 5 1 0 0 5 6 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 7 1 0 0 12 13 1 0 0 2 9 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 211.004 > 1-024 > C8Cl2N2O > 3-Chloro-1-(4-methyl-piperazin-1-yl)-propan-1-one Hydrochloride $$$$ CDXL12 15 14 0 0 0 0 0 0 0 0999 V2000 -0.4126 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4124 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8249 0.7165 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8251 -0.7112 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6501 -0.7112 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4126 -1.4276 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.0572 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8822 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6499 0.7165 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4124 1.4276 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0572 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8822 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8251 0.7165 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8249 -0.7112 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2374 -1.4256 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 1 2 2 0 0 3 9 1 0 0 1 4 1 0 0 3 10 2 0 0 2 14 1 0 0 9 11 1 0 0 4 5 1 0 0 11 12 1 0 0 4 6 2 0 0 2 3 1 0 0 5 7 1 0 0 1 13 1 0 0 14 15 3 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 211.215 > CP/1V-038 > C10H13NO4 > 2-Cyano-3-isocyano-but-2-enedioic acid diethyl ester $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 0.1206 -0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9349 -0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5294 0.5997 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3687 -0.7018 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.2919 0.7144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1206 1.4289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2919 2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1169 2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5294 1.4289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1169 0.7144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2919 -0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1169 -0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5294 -1.4290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1169 -2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2919 -2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1206 -1.4290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 11 1 1 0 0 2 3 2 0 0 1 5 1 0 0 2 4 1 0 0 5 6 2 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 5 10 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 11 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 211.259 > 4695-13-0 > CP/3V-058 > C14H13NO > 2,2-Diphenyl-acetamide $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -0.7298 0.4202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0267 -0.0113 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7298 1.2298 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7298 0.4202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4442 0.0077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4442 -0.8173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1588 -1.2298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8732 -0.8173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8732 0.0077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1588 0.4202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4442 0.0077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1588 0.4202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8732 0.0077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8732 -0.8173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1588 -1.2298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4442 -0.8173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 1 11 1 0 0 1 3 2 0 0 2 4 1 0 0 4 5 1 0 0 5 6 2 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 5 10 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 11 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 211.259 > 1485-70-7 > CP/9V-050 > C14H13NO > N-Benzyl-benzamide $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -1.4357 -0.2805 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4357 -1.1704 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7130 -1.5586 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0149 -1.1704 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0149 -0.2805 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7130 0.1132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7130 1.0030 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -1.3225 1.5586 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -2.1583 0.1132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0149 1.3913 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7294 0.9788 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7294 0.1538 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1583 0.1538 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1583 0.9788 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4439 -0.2587 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4439 1.3913 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 10 2 0 0 10 11 1 0 0 1 2 2 0 0 7 8 1 0 0 2 3 1 0 0 1 9 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 6 7 1 0 0 11 12 2 0 0 13 14 1 0 0 11 16 1 0 0 12 15 1 0 0 15 13 2 0 0 14 16 2 0 0 M CHG 2 7 1 8 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 211.259 > CP/9V-056 > C14H13NO > N-(2-methylphenyl)-N-[(1E)-phenylmethylene]amine oxide $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 0.2521 -0.3000 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 1.0771 -0.3000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3354 0.2792 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4854 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2479 -1.1250 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -1.1271 0.0667 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4854 -1.0125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0646 1.1250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3104 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7104 0.6542 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3354 -0.7250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3104 -1.0125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7229 -0.3000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1354 -0.9375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5021 0.4417 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7229 -0.3500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 2 0 0 4 2 2 0 0 5 1 1 0 0 6 3 1 0 0 7 2 1 0 0 8 4 1 0 0 9 4 1 0 0 10 6 2 0 0 11 6 1 0 0 12 7 2 0 0 13 12 1 0 0 14 11 2 0 0 15 10 1 0 0 16 14 1 0 0 13 9 2 0 0 15 16 2 0 0 M CHG 2 1 1 5 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 211.259 > SC-2302 > C14H13NO > alpha-(phenyl)-N-(2-methylbenzyl)-nitrone $$$$ CDXL12 15 17 0 0 0 0 0 0 0 0999 V2000 0.1364 -0.0347 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3611 -0.6822 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3611 0.6234 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -1.1156 -0.4736 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1156 0.3986 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9658 -0.0347 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8380 -0.8427 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8380 0.8427 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3725 -0.7464 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3725 0.6822 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6085 0.3986 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6085 -0.4736 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1911 -0.7464 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2018 0.6822 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6085 -0.0401 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 2 1 0 0 5 3 1 0 0 6 1 1 0 0 7 4 1 0 0 8 5 1 0 0 9 6 2 0 0 10 6 1 0 0 11 8 2 0 0 12 7 2 0 0 13 9 1 0 0 14 10 2 0 0 15 14 1 0 0 5 4 2 0 0 15 13 2 0 0 12 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 211.282 > 883-93-2 > CP/1V-007 > C13H9NS > 2-Phenyl-benzothiazole $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7094 -0.2089 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7106 -1.0360 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0038 -1.4487 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7200 -1.0355 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7171 -0.2053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0020 0.2036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4285 0.2117 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.4285 -1.4460 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.4285 -1.4418 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -0.0041 1.0322 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7080 1.4487 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 5 7 1 0 0 3 4 2 0 0 4 8 1 0 0 2 9 1 0 0 4 5 1 0 0 6 10 1 0 0 2 3 1 0 0 10 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 211.473 > CP-2042 > C7H5Cl3O > (2,3,5-Trichloro-phenyl)-methanol $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -2.1417 0.2074 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1428 -0.6198 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4281 -1.0327 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7117 -0.6194 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.2111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4299 0.6202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4283 -1.8577 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0035 -1.0307 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7173 -0.6171 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7160 0.2078 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4324 1.4452 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1468 1.8577 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7179 1.8577 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4324 -1.0285 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1468 -0.6160 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 6 1 1 0 0 6 11 1 0 0 1 2 2 0 0 3 4 2 0 0 3 7 1 0 0 4 8 1 0 0 4 5 1 0 0 8 9 1 0 0 9 14 1 0 0 2 3 1 0 0 9 10 2 0 0 11 12 1 0 0 11 13 2 0 0 14 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 212.156 > SC-3001 > C9H8O6 > 4-Hydroxy-3-methoxycarbonyloxy-benzoic acid $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7279 0.5945 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7279 -0.2304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.6187 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7279 -0.2304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7279 0.5945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4558 -0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.8562 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4558 -0.6187 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4558 1.0312 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.1703 0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.8562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.4436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1703 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4558 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 9 1 0 0 6 10 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 3 7 2 0 0 1 2 1 0 0 1 8 2 0 0 2 15 1 0 0 4 13 1 0 0 2 3 1 0 0 10 11 2 0 0 12 13 1 0 0 14 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 212.206 > 89073-60-9 > CP-1201 > C8H12N4O3 > 6-Amino-1,3-diethyl-5-nitroso-1H-pyrimidine-2,4-dione $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -0.1734 -0.4457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6604 0.2229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4293 -1.2300 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6109 -0.1898 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4860 0.2229 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1734 0.8916 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2328 -1.4034 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6109 0.6357 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4128 -1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1239 -1.8410 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4293 1.6758 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9328 -1.6731 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2136 -0.8476 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1239 2.2867 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4860 -2.2867 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 2 2 0 0 6 2 1 0 0 7 3 2 0 0 8 4 1 0 0 9 1 1 0 0 10 3 1 0 0 11 6 1 0 0 12 10 1 0 0 13 9 1 0 0 14 11 1 0 0 15 12 1 0 0 6 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 212.285 > SC-5140 > C12H20O3 > 1,3-Diethyl-2-oxo-cyclopentanecarboxylic acid ethyl ester $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -0.0836 -0.1073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5685 0.5601 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3531 0.3052 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3531 -0.5198 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5685 -0.7748 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6309 0.3052 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6309 1.1302 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3453 -0.1073 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3136 1.3448 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.0206 0.7901 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7743 0.4546 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6309 -0.5198 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6309 -1.3448 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0598 0.3052 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7743 -0.1073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 1 5 1 0 0 6 7 2 0 0 6 8 1 0 0 1 6 1 0 0 2 9 2 0 0 10 11 1 0 0 3 10 1 0 0 12 13 1 0 0 1 12 1 0 0 14 15 1 0 0 8 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 212.285 > SC-5140 > C12H20O3 > 1,3-Diethyl-2-oxo-cyclopentanecarboxylic acid ethyl ester $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -0.0270 0.2161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6755 -0.2162 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4324 0.2161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4324 1.0268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6755 1.4594 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0270 1.0268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7296 1.4594 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4324 1.0268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4324 0.2161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7296 -0.2162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7296 -1.0269 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0270 -1.4594 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6755 -1.0269 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.3998 -1.3675 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 1 10 1 0 0 4 5 1 0 0 10 11 1 0 0 5 6 2 0 0 11 12 1 0 0 12 13 1 0 0 1 6 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 212.719 > CP-1143 > C11H17ClN2 > 2-(5,6,7,8-Tetrahydro-quinolin-8-yl)-ethylamine Hydrochloride $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.7840 -0.0018 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7851 -0.8292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0703 -1.2420 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3539 -0.8287 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3567 0.0018 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0721 0.4110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3562 0.4170 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0722 0.0072 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7851 0.4224 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.3613 -1.2401 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3531 1.2420 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 5 7 1 0 0 3 4 2 0 0 7 8 1 0 0 8 9 1 0 0 4 5 1 0 0 4 10 1 0 0 2 3 1 0 0 7 11 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 213.071 > 51012-65-8 > CP-2050 > C9H9BrO > 2-Bromo-1-o-tolyl-ethanone $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -2.1425 -0.2095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1436 -1.0368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -1.4497 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7125 -1.0364 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7153 -0.2058 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4307 0.2033 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0027 -1.4477 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0024 0.2094 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7136 -0.2004 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8570 0.2029 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4281 0.2121 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1425 -0.2004 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8570 1.0371 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1425 1.4497 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8570 0.2121 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4281 1.0371 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 8 9 1 0 0 9 11 1 0 0 4 5 1 0 0 1 10 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 5 8 1 0 0 1 2 2 0 0 4 7 1 0 0 11 12 2 0 0 13 14 1 0 0 11 16 1 0 0 12 15 1 0 0 15 13 2 0 0 14 16 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 213.275 > 219492-12-3 > CP-2083 > C14H15NO > 3-Benzyloxy-4-methyl-phenylamine $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -0.6141 0.8104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2848 0.4191 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2848 -0.4191 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6141 -0.8102 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1124 -0.4191 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.1124 0.4191 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7271 -0.9221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5095 -0.7544 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.9006 0.0280 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5095 0.7544 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7271 0.9221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7256 -0.3978 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0112 -0.8102 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7256 0.0000 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 5 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 6 11 1 0 0 3 13 1 0 0 5 6 1 0 0 1 6 1 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 12 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 213.642 > CP-1096 > C11ClNS > 3-Ethyl-octahydro-6-thia-4a-aza-benzocycloheptene Hydrochloride $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 0.3250 1.4649 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3835 1.0335 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3250 2.2799 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3835 0.2184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3835 -1.4649 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3835 -2.2799 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.3250 -0.2184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0867 -0.2184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0867 -1.0335 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3250 -1.0335 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0867 1.0335 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 2 0 0 4 2 1 0 0 5 9 1 0 0 6 5 1 0 0 7 4 2 0 0 8 4 1 0 0 9 8 2 0 0 10 7 1 0 0 11 1 1 0 0 10 5 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 214.059 > 103-88-8 > CP/9V-030 > C8H8BrNO > N-(4-Bromo-phenyl)-acetamide $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 1.3112 -0.2702 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4583 -0.2702 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6344 -0.9695 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9827 -1.5098 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2781 -1.0807 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1933 0.3179 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0874 0.9748 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9085 -0.0900 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9827 -2.3204 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.6555 0.4291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6701 1.5257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4860 1.2396 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4079 -0.7787 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2384 -1.5893 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4079 0.1112 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5747 2.3204 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 3 1 0 0 5 2 1 0 0 6 2 1 0 0 7 6 2 0 0 8 6 1 0 0 9 4 2 0 0 10 8 2 0 0 11 7 1 0 0 12 10 1 0 0 13 3 1 0 0 14 3 1 0 0 15 10 1 0 0 16 11 1 0 0 4 5 1 0 0 12 11 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 215.291 > CP/6V-034 > C14H17NO > 5-(3,5-Dimethyl-phenyl)-2,2-dimethyl-2,4-dihydro-pyrrol-3-one $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -1.0177 0.6088 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0177 -0.2019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3150 -0.6342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3875 -0.2019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3875 0.6088 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3150 0.9872 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3150 1.8518 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7203 -0.6342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5310 -0.4181 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7203 -1.4991 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1020 -0.6144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1020 -1.4394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8164 -1.8518 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5310 -1.4394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5310 -0.6144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8164 -0.2019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 1 2 1 0 0 4 11 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 1 6 1 0 0 6 7 2 0 0 2 8 2 0 0 8 9 1 0 0 8 10 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 11 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 215.291 > CP-1060 > C14H17NO > 4-Isopropylidene-6-phenyl-piperidin-2-one $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -1.0187 0.6389 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0187 -0.2113 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3278 -0.5833 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3631 -0.2113 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3631 0.6389 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3278 1.0110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3278 1.8612 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7093 -0.5833 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5065 -0.3707 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7093 -1.4336 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0776 -0.6237 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0776 -1.4488 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7920 -1.8612 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5065 -1.4488 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5065 -0.6237 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7920 -0.2113 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 8 10 1 0 0 8 9 1 0 0 2 8 1 0 0 6 7 2 0 0 1 6 1 0 0 5 6 1 0 0 4 5 1 0 0 3 4 1 0 0 4 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 11 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 215.291 > CP-1061 > C14H17NO > 4-Isopropyl-6-phenyl-3,6-dihydro-1H-pyridin-2-one $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -1.0176 0.6088 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0176 -0.2020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3150 -0.6344 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3878 -0.2020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3878 0.6088 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3150 0.9873 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3150 1.8521 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7745 -0.6344 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5312 -0.4183 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7745 -1.4993 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1022 -0.6145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1022 -1.4395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8168 -1.8521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5312 -1.4395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5312 -0.6145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8168 -0.2020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 1 2 2 0 0 4 11 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 1 6 1 0 0 6 7 2 0 0 2 8 1 0 0 8 9 1 0 0 8 10 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 11 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 215.291 > CP-1062 > C14H17NO > 4-Isopropyl-6-phenyl-5,6-dihydro-1H-pyridin-2-one $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0694 0.4107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0706 -0.4166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3557 -0.8295 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3607 -0.4161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3578 0.4143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3575 0.8234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0758 -0.8275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7852 -0.8285 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -1.7839 0.8230 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0708 0.8295 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7852 0.4170 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 6 1 1 0 0 5 10 1 0 0 1 2 2 0 0 4 7 1 0 0 3 4 2 0 0 2 8 1 0 0 1 9 1 0 0 4 5 1 0 0 2 3 1 0 0 10 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 216.075 > CP-2086 > C8H10BrNO > 2-Bromo-5-methoxy-4-methyl-phenylamine $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -1.0426 0.2108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7805 -0.2109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7805 -1.0544 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0426 -1.4233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -1.0544 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.2109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0426 1.0015 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7805 1.4233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3280 0.2108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 1.4233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3280 1.0015 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0661 -0.2109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0661 -1.0359 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.7805 -0.6235 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.7805 0.2017 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 6 9 1 0 0 3 4 2 0 0 7 10 1 0 0 9 12 1 0 0 4 5 1 0 0 9 11 2 0 0 5 6 2 0 0 1 6 1 0 0 1 7 1 0 0 1 2 2 0 0 7 8 1 0 0 2 3 1 0 0 12 13 1 0 0 12 14 1 0 0 12 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 216.2 > CP-1072 > C11H11F3O > 2,2,2-Trifluoro-1-(2-isopropyl-phenyl)-ethanone $$$$ CDXL12 15 14 0 0 0 0 0 0 0 0999 V2000 -0.7143 -0.4868 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4287 -0.8996 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5026 -1.2752 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2911 -1.4869 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1430 -0.4868 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.8414 -1.5980 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9207 -1.9895 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7143 0.3386 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.8996 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.7514 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7143 -0.4868 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.5768 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4287 -0.8996 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7143 1.9895 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1430 -0.4868 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 2 0 0 5 2 2 0 0 6 2 1 0 0 7 3 1 0 0 8 1 1 0 0 9 1 1 0 0 10 8 1 0 0 11 9 1 0 0 12 10 1 0 0 13 11 1 0 0 14 12 1 0 0 15 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 216.274 > CP/1V-015 > C11H20O4 > 2,2-Dibutyl-malonic acid $$$$ CDXL12 15 14 0 0 0 0 0 0 0 0999 V2000 -1.1165 -0.1770 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4135 0.1958 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3908 -0.0173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8197 0.1958 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1165 -1.0398 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3908 -0.8268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3237 -1.2393 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1052 -1.2393 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8197 -2.4768 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1052 -2.0643 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0939 0.4143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8083 0.0018 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0939 1.2393 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3794 2.4768 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3794 1.6517 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 11 1 0 0 3 6 1 0 0 1 4 1 0 0 1 5 1 0 0 1 2 1 0 0 6 7 2 0 0 6 8 1 0 0 8 10 1 0 0 9 10 1 0 0 11 12 2 0 0 11 13 1 0 0 13 15 1 0 0 14 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 216.274 > 10203-58-4 > CP/7V-033 > C11H20O4 > 2-Isobutyl-malonic acid diethyl ester $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -0.7120 1.2458 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.4208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.0125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 0.4208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 1.2458 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 1.6625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4277 1.6562 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4277 1.6562 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2204 2.4625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2088 2.4625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.8125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -1.2250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -2.4625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -2.0500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -2.0500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.2250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 1 8 2 0 0 1 6 1 0 0 6 9 1 0 0 2 3 1 0 0 6 10 1 0 0 3 11 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 5 7 2 0 0 11 12 2 0 0 13 14 1 0 0 11 16 1 0 0 12 15 1 0 0 15 13 2 0 0 14 16 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 216.276 > SC-1107 > C14H16O2 > 2,2-Dimethyl-5-phenyl-cyclohexane-1,3-dione $$$$ CDXL12 15 16 0 0 0 0 0 0 0 0999 V2000 -2.5730 0.8108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5730 0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8164 -0.4324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1138 0.0001 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.1138 0.8108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8164 1.2431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3031 0.8108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3031 0.0001 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4535 -0.4324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1561 0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1561 0.8108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4535 1.2431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4535 -1.2431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8585 1.2431 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 2.5730 0.8306 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 7 12 1 0 0 1 6 1 0 0 9 13 1 0 0 11 14 1 0 0 5 7 1 0 0 1 2 2 0 0 14 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 216.302 > CP-1125 > C12H12N2S > 6-Methyl-4-methylsulfanyl-[2,2']bipyridinyl $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0699 -0.0018 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0711 -0.8291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3563 -1.2420 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3600 -0.8286 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3571 0.0018 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3581 0.4109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7845 0.4105 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1.0750 -1.2400 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0700 0.4170 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 1.7845 0.0045 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1.0700 1.2420 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 5 9 1 0 0 4 8 1 0 0 1 2 2 0 0 2 3 1 0 0 9 10 1 0 0 9 11 2 0 0 M CHG 2 9 1 10 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 217.02 > 875-51-4 > 7-157 > C6H5BrN2O2 > 4-Bromo-2-nitro-phenylamine $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 217.02 > 875-51-4 $$$$ CDXL12 16 18 0 0 0 0 0 0 0 0999 V2000 0.3545 0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3545 0.8202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0583 -0.4075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0742 0.0053 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3598 -0.4075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0583 1.2329 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7726 -0.0106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3598 1.2435 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7832 0.8149 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0688 0.8307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7832 -0.4075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0530 -1.2435 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4975 0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4975 1.2276 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7832 1.2435 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4975 0.8307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 5 1 0 0 5 1 1 0 0 6 2 1 0 0 7 3 1 0 0 8 2 1 0 0 9 7 2 0 0 10 4 1 0 0 11 4 1 0 0 12 3 2 0 0 13 11 2 0 0 14 9 1 0 0 15 10 1 0 0 16 13 1 0 0 10 8 1 0 0 6 9 1 0 0 15 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 217.264 > CP/10V-094 > C13H15NO2 > 2-Methyl-8,8a,9,10-tetrahydro-7H-1-oxa-10a-aza-anthracen-4-one $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 0.3756 0.1838 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3756 -0.6206 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3809 0.6153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0788 0.6153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0788 -1.0522 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3809 1.4250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3809 -1.0522 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3756 1.8619 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0788 1.4250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0788 0.1838 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0788 1.8619 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7820 0.1838 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3809 -1.8619 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0788 -0.6206 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7820 0.6153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7820 1.4250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 2 2 0 0 6 3 1 0 0 7 2 1 0 0 8 9 1 0 0 9 4 1 0 0 10 3 2 0 0 11 6 2 0 0 12 4 1 0 0 13 7 1 0 0 14 7 1 0 0 15 10 1 0 0 16 15 2 0 0 8 6 1 0 0 16 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 217.307 > CP/8V-051 > C14H19NO > 2-Methyl-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-propan-1-one $$$$ CDXL12 15 14 0 0 0 0 0 0 0 0999 V2000 0.0006 -1.0312 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0006 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7149 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4295 -0.2063 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7149 1.0312 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0006 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1440 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8576 -1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1431 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4287 -1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7142 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8576 -1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1431 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4287 -1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7142 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 6 1 0 0 4 7 1 0 0 1 11 1 0 0 15 1 1 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 3 5 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 217.348 > SC-4106 > C12H27NO2 > Dibutyl-(2,2-dimethoxy-ethyl)-amine $$$$ CDXL12 15 14 0 0 0 0 0 0 0 0999 V2000 -0.0000 -1.0313 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 -1.4438 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8578 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.2062 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8578 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 4 5 1 0 0 3 4 1 0 0 6 7 1 0 0 3 6 1 0 0 1 2 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 1 8 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 1 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 217.348 > SC-4106 > C12H27NO2 > Dibutyl-(2,2-dimethoxy-ethyl)-amine $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 0.3462 -0.4207 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3727 -0.8200 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0650 -0.8254 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0757 -0.4207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3462 0.4207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0757 0.4207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3727 0.8254 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0650 -1.6561 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7839 -0.4207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7945 -0.8200 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3727 1.6561 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7839 0.8254 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5028 -0.8254 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7839 0.4207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4975 -0.4207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5028 0.4207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 1 1 0 0 6 7 1 0 0 7 5 1 0 0 8 3 2 0 0 9 3 1 0 0 10 4 1 0 0 11 7 1 0 0 12 6 1 0 0 13 9 1 0 0 14 9 1 0 0 15 10 2 0 0 16 12 2 0 0 6 4 2 0 0 15 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 218.295 > CP/10V-099 > C13H18N2O > 2-Methyl-1-(4-methyl-3,4-dihydro-1H-cinnolin-2-yl)-propan-1-one $$$$ CDXL12 14 13 0 0 0 0 0 0 0 0999 V2000 -1.0224 1.2348 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7488 0.8436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7488 0.0056 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0224 -0.3855 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3520 0.0056 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3520 0.8436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3185 -0.4972 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4359 0.3967 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1006 1.1231 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3185 1.3465 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1006 -0.3297 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0224 -1.2235 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7488 -1.1118 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.2458 -1.3465 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 5 7 1 0 0 7 11 1 0 0 11 8 1 0 0 8 9 1 0 0 9 10 1 0 0 6 10 1 0 0 4 12 1 0 0 4 5 1 0 0 5 6 1 0 0 1 6 1 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 219.026 > CP-1100 > C10Cl2N2 > 9-Methyl-decahydro-pyrido[1,2-c][1,3]diazepine Dihydrochloride $$$$ OMe CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -2.5008 0.8880 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5019 0.0606 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7871 -0.3523 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0735 0.8916 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7889 1.3007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3606 1.3068 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3554 0.8970 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.0720 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0745 -0.3378 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0776 -1.1628 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0704 0.0666 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2327 -0.5079 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0275 -0.2867 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0268 -1.3068 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7874 0.0774 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5019 -0.3351 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 11 4 1 0 0 8 9 1 0 0 9 10 2 0 0 9 15 1 0 0 4 5 2 0 0 5 1 1 0 0 8 12 1 0 0 2 3 1 0 0 12 13 1 0 0 4 6 1 0 0 12 14 2 0 0 3 11 2 0 0 6 7 2 0 0 1 2 2 0 0 7 8 1 0 0 15 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 219.237 > SC-1501 > C12H13NO3 > Acetyl-[2-(4-methoxy-phenyl)-vinyl]-carbamic acid methyl ester $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8119 1.0363 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5026 0.6112 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5026 -0.2391 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8119 -0.6112 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0679 -0.2391 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0679 0.6112 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7293 0.8237 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4731 0.6112 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4731 -0.2391 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2171 -0.6112 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9080 -0.2391 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9080 0.6112 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2171 1.0363 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7823 -0.6112 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4731 -1.0363 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 -2.9080 -0.1987 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1935 -0.6112 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 8 13 1 0 0 9 14 1 6 0 3 17 1 0 0 6 7 1 0 0 9 15 1 1 0 1 2 2 0 0 7 8 1 0 0 2 3 1 0 0 16 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 219.323 > CP-1134 > C14H21NO > 2-(5-Ethyl-pyridin-2-ylmethyl)-cyclohexanol $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -1.1255 1.2339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1255 0.4089 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4111 -0.0036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3034 0.4089 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3034 1.2339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4111 1.6464 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8375 1.6450 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8375 -0.0021 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.0154 -0.0021 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0154 -0.8243 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.8375 -0.8243 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1933 -0.8243 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0154 -1.6464 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 2 8 1 0 0 4 9 1 0 0 9 10 1 0 0 10 11 2 0 0 10 12 2 0 0 10 13 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 10 M SMT 1 SO2Me M SBV 1 10 0.0000 0.8221 M END > 219.688 > 3-087 > C8H10ClNO2S > N-(3-Chloro-4-methyl-phenyl)-methylsulfonamide $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -1.0729 1.2217 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0740 0.3943 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3592 -0.0184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.3948 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3544 1.2253 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3610 1.6345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7887 -0.0175 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.0724 -0.0165 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0736 -0.8415 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.7887 -1.2528 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3598 -1.2551 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7880 1.6342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2805 -1.6345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 12 1 0 0 2 7 1 0 0 4 8 1 0 0 8 9 1 0 0 9 10 2 0 0 9 11 2 0 0 9 13 1 0 0 1 2 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 219.688 > 3-087 > C8H10ClNO2S > N-(3-Chloro-4-methyl-phenyl)-methylsulfonamide $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -1.7904 -0.0009 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7915 -0.8277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0771 -1.2403 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0789 0.4117 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3640 0.0028 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3652 -0.8298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3512 -1.2448 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.0745 0.0007 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3536 0.4204 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3536 1.2448 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.5045 0.4113 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.7900 0.4105 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5045 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 4 2 0 0 5 9 1 0 0 6 7 1 0 0 8 9 1 0 0 8 12 1 0 0 4 1 1 0 0 9 10 2 0 0 5 6 1 0 0 1 11 1 0 0 2 3 1 0 0 3 6 2 0 0 1 2 2 0 0 12 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 220.053 > SC-1103 > C8H7Cl2NO2 > 2,5-Dichloro-N-methoxy-benzamide $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -1.7788 -0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7799 -0.8298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0654 -1.2424 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3494 -0.8293 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3522 0.0008 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0672 0.4098 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4979 0.4137 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.3591 -1.2397 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.3591 0.4179 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0712 0.0055 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3549 1.2424 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7834 0.4220 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4979 0.0094 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 1 7 1 0 0 3 4 2 0 0 4 8 1 0 0 5 9 1 0 0 4 5 1 0 0 9 10 1 0 0 2 3 1 0 0 9 11 2 0 0 10 12 1 0 0 5 6 2 0 0 6 1 1 0 0 12 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 220.053 > CP-2001 > C8H7Cl2NO2 > 2,5-Dichloro-N-methoxy-benzamide $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 0.0833 0.0104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6292 0.4229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7333 0.5396 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3417 0.0104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0833 -0.8146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3417 -0.8146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5541 0.3604 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6292 -1.2271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7458 -1.3396 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5583 -1.1479 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9166 -0.3896 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5458 1.3396 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6334 1.2479 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.0542 0.4229 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.0583 -1.2271 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0583 1.0104 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 2 1 0 0 5 1 1 0 0 6 8 1 0 0 7 3 1 0 0 8 5 2 0 0 9 5 1 0 0 10 9 2 0 0 11 7 2 0 0 12 3 2 0 0 13 2 1 0 0 14 4 1 0 0 15 6 1 0 0 16 7 1 0 0 4 6 2 0 0 10 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 220.178 > 569-77-7 > SC-3002 > C11H8O5 > 2,3,4,6-Tetrahydroxy-benzocyclohepten-5-one $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -1.7870 0.8252 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7881 -0.0022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0734 -0.4150 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3570 -0.0016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3598 0.8288 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0752 1.2379 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5015 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3582 -0.4130 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3594 -1.2380 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0720 0.0005 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7870 -0.4108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5015 0.0016 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7870 -1.2358 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0707 0.8255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3562 1.2380 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7851 1.2380 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 8 10 2 0 0 10 11 1 0 0 10 14 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 1 7 1 0 0 3 4 2 0 0 4 8 1 0 0 8 9 1 0 0 4 5 1 0 0 11 12 1 0 0 11 13 2 0 0 14 15 1 0 0 14 16 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 220.221 > CP/9V-091 > C12H12O4 > 2-(1-p-Tolyl-ethylidene)-malonic acid $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -1.7845 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4995 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0724 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4995 0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0724 0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0724 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3548 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2172 -0.8249 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 -0.8249 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7873 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3548 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7873 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4995 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2172 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4995 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2172 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 2 0 0 5 3 2 0 0 6 7 2 0 0 7 11 1 0 0 8 2 1 0 0 9 3 1 0 0 10 6 1 0 0 11 9 1 0 0 12 10 1 0 0 13 10 2 0 0 14 13 1 0 0 15 12 2 0 0 16 14 2 0 0 15 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 220.221 > SC-3510 > C12H12O4 > cinnamyl malonic acid $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -1.8646 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2805 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9955 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8646 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6483 -0.3630 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2805 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6483 -1.6968 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.1350 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1496 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9955 1.8563 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4373 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1496 -1.8563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4373 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7078 0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4255 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1350 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 6 2 0 0 3 2 1 0 0 4 1 2 0 0 5 1 1 0 0 6 11 1 0 0 7 4 1 0 0 8 5 1 0 0 9 1 1 0 0 10 3 2 0 0 11 9 2 0 0 12 4 1 0 0 13 11 1 0 0 14 3 1 0 0 15 14 1 0 0 16 15 1 0 0 7 8 1 0 0 13 12 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 220.221 > SC-5131 > C12H12O4 > 3-Benzo[1,3]dioxol-5-yl-acrylic acid ethyl ester $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 2.1433 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8578 -0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 -1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8578 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8578 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 1 4 2 0 0 1 5 1 0 0 3 6 2 0 0 3 7 1 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 11 16 2 0 0 2 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 220.221 > SC-3510 > C12H12O4 > cinnamyl malonic acid $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 1.3492 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6348 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0797 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3492 1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0637 0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.0076 -1.0799 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.4926 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0076 0.2549 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.2231 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2231 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5086 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7942 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7942 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5086 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7782 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4926 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 1 4 2 0 0 1 5 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 6 10 1 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 10 14 2 0 0 9 11 2 0 0 3 12 1 0 0 15 16 1 0 0 5 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 220.221 > SC-5131 > C12H12O4 > 3-Benzo[1,3]dioxol-5-yl-acrylic acid ethyl ester $$$$ CDXL12 17 19 0 0 0 0 0 0 0 0999 V2000 -1.7771 -0.8235 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7785 -1.6522 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0663 -2.0656 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0686 -0.4156 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3555 -0.8188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3546 -1.6470 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3635 -2.0579 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0761 -1.6422 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0700 -0.8101 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3564 -0.4093 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7785 -0.3971 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3564 0.4157 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0709 0.8281 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3564 2.0656 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3581 1.6531 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0709 1.6531 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3581 0.8281 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 10 5 1 0 0 9 11 1 0 0 10 12 1 0 0 2 3 1 0 0 5 6 1 0 0 3 6 2 0 0 6 7 1 0 0 1 2 2 0 0 7 8 2 0 0 5 4 2 0 0 8 9 1 0 0 4 1 1 0 0 9 10 2 0 0 12 13 2 0 0 14 15 1 0 0 12 17 1 0 0 13 16 1 0 0 16 14 2 0 0 15 17 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 220.269 > CP/10V-091 > C15H12N2 > 3-Methyl-4-phenyl-cinnoline $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -0.5259 0.2527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8765 -0.5723 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5259 -0.5723 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8765 0.2527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1495 -0.9383 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1495 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5623 -1.0002 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4076 0.7786 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1495 1.4437 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1495 -1.7736 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0727 -0.3248 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1655 -1.4695 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4849 -1.8252 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3148 1.8252 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0263 -0.0721 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1655 1.3664 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 4 2 0 0 3 1 2 0 0 4 6 1 0 0 5 3 1 0 0 6 1 1 0 0 7 2 1 0 0 8 1 1 0 0 9 6 2 0 0 10 5 2 0 0 11 7 1 0 0 12 7 1 0 0 13 7 1 0 0 14 8 1 0 0 15 8 1 0 0 16 8 1 0 0 2 5 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 220.307 > 2460-77-7 > CP/6V-008 > C14H20O2 > 2,5-Di-tert-butyl-[1,4]benzoquinone $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7144 0.4106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7156 -0.4166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0010 -0.8294 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7153 -0.4162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7124 0.4143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0028 0.8233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4304 -0.8285 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.4304 -0.8274 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4253 0.8294 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 1 7 1 0 0 3 4 2 0 0 2 8 1 0 0 4 9 1 0 0 4 5 1 0 0 5 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 220.494 > 102170-52-5 > SC-9007 > C7H7BrClN > 2-Bromo-5-chloro-4-methyl-phenylamine $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 0.5365 1.0225 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5324 0.1975 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3157 -0.0614 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.8041 0.6036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3225 1.2734 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8898 1.0229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8910 0.1955 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1762 -0.2172 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1780 1.4357 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6092 1.4395 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.5241 -0.8562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3199 -1.0687 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9366 -1.4395 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.6058 -0.2163 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 -2.3199 0.1967 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.6064 -1.0413 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 8 2 2 0 0 3 4 1 0 0 1 9 2 0 0 9 6 1 0 0 4 5 1 0 0 6 10 1 0 0 5 1 1 0 0 3 11 1 0 0 1 2 1 0 0 11 12 1 0 0 11 13 2 0 0 6 7 2 0 0 7 14 1 0 0 2 3 1 0 0 14 15 1 0 0 7 8 1 0 0 14 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 221.018 > CP-2062B > C10H12BNO4 > 1-acetyl-5-Hydroxy-2,3-dihydro-indol-1-yl-6-boronic acid $$$$ CDXL12 17 19 0 0 0 0 0 0 0 0999 V2000 -2.1813 -0.7402 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1813 -1.5525 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4806 -1.9877 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7744 -1.5525 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7744 -0.7402 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4806 -0.3100 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0380 -1.8231 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.5212 -1.1754 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0380 -0.4692 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0380 0.3377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3335 -1.1754 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7525 0.7502 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4669 0.3377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1813 0.7502 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1813 1.5753 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4669 1.9877 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7525 1.5753 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 9 10 2 0 0 4 5 1 0 0 8 11 2 0 0 10 12 1 0 0 5 6 2 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 5 9 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 12 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 221.254 > CP/9V-045 > C15H11NO > 3-Benzylidene-1,3-dihydro-indol-2-one $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -1.0711 -1.7078 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0684 2.0048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3588 -1.2953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 2.4174 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3561 -1.7078 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3588 -0.4703 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 0.7672 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3561 2.4174 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3561 -0.0578 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0684 -1.2953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0684 -0.4703 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0684 1.1798 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 -0.0578 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -2.1203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6587 -2.4174 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4837 -0.9900 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 12 1 0 0 3 1 1 0 0 4 2 2 0 0 5 3 1 0 0 6 3 2 0 0 7 13 1 0 0 8 2 1 0 0 9 6 1 0 0 10 5 2 0 0 11 9 2 0 0 12 7 1 0 0 13 11 1 0 0 14 1 1 0 0 15 1 1 0 0 16 1 1 0 0 10 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 221.295 > SC-4112 > C13H19NO2 > (4-tert-Butyl-benzylamino)-acetic acid $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 2.5005 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7860 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5005 -0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.2150 -1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2150 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2150 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 1 3 2 0 0 1 4 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 7 12 2 0 0 13 14 1 0 0 13 16 1 0 0 13 15 1 0 0 10 13 1 0 0 5 6 1 0 0 2 5 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 221.295 > SC-4112 > C13H19NO2 > (4-tert-Butyl-benzylamino)-acetic acid $$$$ CDXL12 17 19 0 0 0 0 0 0 0 0999 V2000 0.0373 -1.5501 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0373 0.1385 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7405 -0.2930 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7298 -0.2930 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7298 -1.1081 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7405 -1.1081 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0373 0.9535 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4382 0.1385 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4382 0.1385 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4382 -1.5501 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4382 -1.5501 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5699 1.5501 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5753 1.5501 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1414 -0.2930 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1414 -0.2930 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1414 -1.1081 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1414 -1.1081 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 2 0 0 3 6 1 0 0 4 5 1 0 0 5 1 1 0 0 6 1 2 0 0 7 2 1 0 0 8 4 2 0 0 9 3 1 0 0 10 6 1 0 0 11 5 2 0 0 12 7 1 0 0 13 7 1 0 0 14 17 1 0 0 15 16 2 0 0 16 11 1 0 0 17 10 2 0 0 2 4 1 0 0 9 14 2 0 0 8 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 221.297 > CP/4V-034 > C16H15N > 9-Isopropyl-acridine $$$$ CDXL12 15 16 0 0 0 0 0 0 0 0999 V2000 1.0312 0.3609 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0312 1.1859 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3610 1.5983 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3610 1.1859 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.3610 0.3609 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3610 -0.0515 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3610 2.4233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7531 -0.0515 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0312 -0.0515 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0312 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7531 -1.2374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7531 -2.0108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0312 -2.4233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3610 -2.0108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3610 -1.2374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 1 8 1 0 0 2 3 1 0 0 5 9 1 0 0 3 4 1 0 0 9 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 3 7 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 221.319 > CP-1076 > C12H15NOS > 4-Benzyl-2,6-dimethyl-6H-[1,3,5]oxathiazine $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -1.5405 1.2432 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2430 0.8106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2430 -0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5405 -0.4324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8377 -0.0001 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.8377 0.8106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0270 1.0269 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7837 0.8106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7837 -0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4864 -0.4324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2430 -0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2430 0.8106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4864 1.2432 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0810 -0.4324 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.7837 -0.8108 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 -1.5405 -1.2432 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 8 13 1 0 0 9 14 1 0 0 6 7 1 0 0 9 15 1 1 0 4 16 1 0 0 1 2 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 221.362 > CP-1136 > C13H19NS > 2-(6-Methyl-pyridin-2-ylmethyl)-cyclohexanethiol $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -1.4213 0.4041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4224 -0.4231 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7076 -0.8360 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0088 -0.4227 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0060 0.4078 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7094 0.8169 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7177 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4302 0.4124 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1426 0.8291 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.1384 1.6541 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8551 0.4166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1406 -0.8291 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -2.8551 -0.4166 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -2.1406 -1.6541 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7177 -0.8333 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4322 -0.4208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 12 1 0 0 3 4 2 0 0 7 8 2 0 0 8 9 1 0 0 4 5 1 0 0 9 10 1 0 0 2 3 1 0 0 9 11 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 5 7 1 0 0 4 15 1 0 0 12 13 1 0 0 12 14 2 0 0 15 16 1 0 0 M CHG 2 12 1 13 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 222.24 > CP-2022 > C11H14N2O3 > 2-Methoxy-1-methyl-4-nitro-benzene $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -3.5614 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5614 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8394 -1.2375 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.1693 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1693 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8394 0.4124 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4473 0.4124 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4473 1.2375 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7256 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0110 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7035 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4179 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1324 -0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.5614 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8469 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8469 1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5 7 1 0 0 1 2 2 0 0 7 9 1 0 0 7 8 1 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 15 1 0 0 14 15 1 0 0 15 16 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 222.284 > CP-1118 > C12H18N2O2 > Acetic acid 5-amino-5-pyridin-3-yl-pentyl ester $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 1.1630 1.0675 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7456 0.3536 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1552 -0.3625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9819 -0.3661 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3973 0.3524 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9855 1.0657 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0813 0.3561 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2209 0.3561 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4977 -0.3559 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.3223 -0.3513 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5361 0.1913 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5917 -0.6456 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9366 0.9459 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2209 -0.1865 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7325 0.3618 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7404 -1.0675 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5 8 1 0 0 7 9 1 0 0 4 5 1 0 0 9 10 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 2 7 1 0 0 3 4 2 0 0 11 12 1 0 0 11 13 1 0 0 11 14 1 0 0 15 11 1 0 0 10 15 1 0 0 10 16 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 222.284 > 94838-55-8 > 0-335 > C12H18N2O2 > tert-butyl 4-aminobenzylcarbamate $$$$ CDXL12 17 19 0 0 0 0 0 0 0 0999 V2000 -2.0922 1.2839 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0934 0.4571 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3790 0.0445 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3808 1.6965 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1250 1.5461 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6658 1.2876 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6632 0.4549 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1301 0.2014 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6151 0.8783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8064 1.6961 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3894 -0.5813 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1969 -0.7481 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4505 -1.5295 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2572 -1.6965 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8064 -1.0803 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5432 -0.2943 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7372 -0.1310 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 9 5 2 0 0 4 1 1 0 0 1 10 1 0 0 6 7 1 0 0 8 11 1 0 0 11 12 1 0 0 2 3 1 0 0 12 13 2 0 0 3 7 2 0 0 13 14 1 0 0 1 2 2 0 0 14 15 2 0 0 6 4 2 0 0 15 16 1 0 0 5 6 1 0 0 16 17 2 0 0 17 12 1 0 0 9 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 222.285 > 26807-73-8 > CP-2064 > C15H14N2 > 1-Benzyl-1H-indol-5-ylamine $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 0.6651 0.4107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6639 -0.4166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3787 -0.8295 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0952 -0.4161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0923 0.4143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3769 0.8234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8052 0.8295 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8103 -0.8275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0495 0.8230 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7639 0.4103 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0831 0.2740 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7083 -0.4768 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8103 0.7232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4836 -0.3983 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4753 0.8273 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7599 -0.4110 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 4 8 1 0 0 1 9 1 0 0 4 5 1 0 0 9 10 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 5 7 1 0 0 3 4 2 0 0 11 12 1 0 0 11 13 1 0 0 11 14 1 0 0 15 11 1 0 0 10 15 1 0 0 10 16 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 223.268 > CP-2043 > C12H17NO3 > (3-Hydroxy-4-methyl-phenyl)-carbamic acid tert-butyl ester $$$$ CDXL12 17 19 0 0 0 0 0 0 0 0999 V2000 0.2643 -0.8782 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2227 -1.5441 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.2268 -0.2081 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0093 -1.2944 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0093 -0.4703 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0884 -0.8699 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0229 0.5702 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8262 0.7533 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7252 -0.0583 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7252 -1.7147 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3756 0.1415 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 1.5316 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4370 -0.4786 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4370 -1.3027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8750 1.7147 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1831 0.3163 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4370 1.1029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 3 1 0 0 6 1 2 0 0 7 3 1 0 0 8 7 1 0 0 9 5 2 0 0 10 4 2 0 0 11 8 2 0 0 12 8 1 0 0 13 9 1 0 0 14 10 1 0 0 15 12 2 0 0 16 11 1 0 0 17 15 1 0 0 4 5 1 0 0 14 13 2 0 0 17 16 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 223.27 > CP/9V-038 > C15H13NO > 3-Benzyl-1,3-dihydro-indol-2-one $$$$ CDXL12 17 19 0 0 0 0 0 0 0 0999 V2000 -0.7588 1.0483 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7629 0.2233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0203 -0.0355 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.5087 0.6294 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0271 1.2992 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1851 1.0487 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1863 0.2214 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4715 -0.1914 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4733 1.4615 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4245 -0.7470 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8997 1.4611 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2496 -0.7470 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6621 -1.4615 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8997 -0.7470 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4871 -0.0325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4871 -1.4615 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6621 -0.0325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 4 1 0 0 1 9 2 0 0 9 6 1 0 0 4 5 2 0 0 3 10 1 0 0 5 1 1 0 0 6 11 1 0 0 10 12 1 0 0 1 2 1 0 0 6 7 2 0 0 2 3 1 0 0 7 8 1 0 0 8 2 2 0 0 12 13 2 0 0 14 15 1 0 0 12 17 1 0 0 13 16 1 0 0 16 14 2 0 0 15 17 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 223.27 > CP-2067 > C15H13NO > 1-Benzyl-1H-indol-5-ol $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -1.0709 -0.2083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3565 0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7854 0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3580 -0.2083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3580 -1.0333 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0725 0.2041 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7869 -0.2083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7846 -1.0344 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4982 -1.4468 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2137 -1.0342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2111 -0.2050 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4968 0.2036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7846 1.0343 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4982 1.4468 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2137 1.0342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2110 0.2049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4968 -0.2037 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 1 3 1 0 0 2 4 1 0 0 4 5 2 0 0 4 6 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 7 1 0 0 3 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 3 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 223.27 > 25775-89-7 > 3-084 > C15H13NO > 3,N-Diphenyl-acrylamide $$$$ CDXL12 17 19 0 0 0 0 0 0 0 0999 V2000 -2.0714 -1.3202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0714 -2.1850 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3687 -2.5632 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6661 -2.1850 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6661 -1.3202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3687 -0.8879 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0364 -0.8879 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8471 -1.1581 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2796 -0.4554 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7932 0.1931 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0364 -0.0772 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0308 0.9832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8337 1.1725 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0714 1.9625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5060 2.5632 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7029 2.3740 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4653 1.5839 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 10 11 1 0 0 7 11 1 0 0 10 12 1 0 0 5 6 2 0 0 1 6 1 0 0 5 7 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 2 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 12 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 223.27 > CP-1081 > C15H13NO > 2,5-Diphenyl-4,5-dihydro-oxazole $$$$ CDXL12 17 19 0 0 0 0 0 0 0 0999 V2000 -2.1346 0.1116 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1346 -0.7010 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4337 -1.1363 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7329 -0.7010 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7329 0.1116 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4337 0.5416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0265 -1.1363 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7274 -0.7010 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7274 0.1116 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0265 0.5416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4337 -1.1363 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1346 -0.7010 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1346 0.1116 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4337 0.5416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5683 1.1363 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3741 0.9603 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5680 1.1363 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 1 6 1 0 0 8 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 1 2 2 0 0 10 15 1 0 0 10 17 1 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 5 10 1 0 0 4 5 1 0 0 16 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 223.313 > CP/4V-044 > C16H17N > 9-Ethyl-9-methyl-9,10-dihydro-acridine $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 0.8551 2.3444 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -0.7125 -1.1044 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7137 -1.9316 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0008 -2.3444 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7171 -1.9311 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7142 -1.1008 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0009 -0.6919 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0034 0.1328 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7076 0.5445 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7071 1.3655 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0065 1.7796 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7214 1.3663 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7226 0.5391 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4269 -0.6858 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.4269 -0.6923 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 8 9 1 0 0 4 5 2 0 0 5 6 1 0 0 3 4 1 0 0 6 7 2 0 0 8 13 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 7 2 1 0 0 6 14 1 0 0 2 3 2 0 0 2 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 223.566 > CP-1207 > C9ClF2N3 > 1-(3,5-Difluoro-pyridin-4-yl)-piperazine Hydrohloride $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -0.9582 1.2642 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8162 1.2642 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2166 0.5778 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8162 -0.1659 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9582 -0.1659 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.5578 0.5778 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6721 -0.9096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1287 -1.1956 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8152 -0.7380 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8724 0.1201 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2431 0.6922 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5015 -1.1956 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2453 -0.8524 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3024 0.0057 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6159 0.4633 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1573 1.5387 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 0.8152 -1.5387 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 -2.3024 -1.0298 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 5 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 6 11 1 0 0 5 6 1 0 0 1 6 1 0 0 1 2 1 0 0 9 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 10 15 1 0 0 2 3 1 0 0 6 16 1 1 0 3 4 1 0 0 9 17 1 1 0 4 5 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 223.614 > CP-1101 > C13H2ClNO > Dodecahydro-11-oxa-9a-aza-dibenzo[a,d]cycloheptene Hydrochloride $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -0.9810 1.3042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7818 1.3042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2394 0.5605 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7818 -0.1259 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9810 -0.1259 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.5234 0.5605 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6378 -0.9266 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1058 -1.1555 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7922 -0.6978 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8493 0.1602 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2774 0.6750 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4786 -1.1555 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2221 -0.8123 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3366 0.0457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6502 0.5034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1516 1.5558 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 0.7922 -1.5558 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 -2.3366 -1.0982 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 5 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 6 11 1 0 0 5 6 1 0 0 1 6 1 0 0 1 2 1 0 0 9 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 10 15 1 0 0 2 3 1 0 0 3 4 1 0 0 9 17 1 1 0 6 16 1 6 0 4 5 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 223.614 > CP-1102 > C13H2ClNO > Dodecahydro-11-oxa-9a-aza-dibenzo[a,d]cycloheptene Hydrochloride $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -1.1064 1.2710 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2839 1.2720 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2355 0.6270 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6204 0.6216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0587 -0.1789 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4323 -0.1844 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6843 -0.5378 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4655 2.0120 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0711 2.0150 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7050 -0.6891 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5863 -1.5039 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2339 -2.0150 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1802 -1.8091 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0370 0.8155 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6204 0.2322 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2505 1.6124 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 5 7 2 0 0 6 7 1 0 0 1 4 1 0 0 1 8 2 0 0 2 9 1 0 0 3 14 1 0 0 3 5 1 0 0 5 10 1 0 0 10 11 1 0 0 2 3 2 0 0 4 6 2 0 0 11 12 1 0 0 11 13 2 0 0 14 15 1 0 0 14 16 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 224.167 > SC-2012 > C10H8O6 > 7-Carboxymethyl-2-hydroxy-3-oxo-cyclohepta-1,4,6-trienecarboxylic acid $$$$ CDXL12 16 15 0 0 0 0 0 0 0 0999 V2000 2.1752 0.2067 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4613 -0.2067 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8974 -0.1984 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 0.7474 0.2067 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1752 1.0333 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0334 -0.2067 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6806 0.2025 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4613 -1.0333 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3944 -0.2109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1084 0.2025 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5218 0.9164 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5218 -0.5115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3484 -0.5115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3484 0.9164 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.7617 0.2025 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.7617 -0.4113 0.0000 Na 0 3 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 1 2 0 0 6 4 2 0 0 7 6 1 0 0 8 2 2 0 0 9 7 2 0 0 10 9 1 0 0 11 10 1 0 0 12 10 2 0 0 13 12 1 0 0 14 11 2 0 0 15 14 1 0 0 15 13 2 0 0 M CHG 2 3 -1 16 1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 224.188 > SC-2067 > C12H9NaO3 > 2-Oxo-6-phenyl-hexa-3,5-dienoic acid; sodium salt $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 2.1424 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7150 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1424 -1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4301 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0027 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7150 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4301 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8573 0.2063 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7150 -1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0027 1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4301 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1424 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0027 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8573 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1424 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8573 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 5 1 0 0 3 1 2 0 0 4 2 1 0 0 5 6 1 0 0 6 7 1 0 0 7 1 1 0 0 8 1 1 0 0 2 9 1 0 0 10 5 1 0 0 11 4 1 0 0 12 4 2 0 0 13 9 1 0 0 14 12 1 0 0 15 11 2 0 0 16 14 2 0 0 15 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 224.253 > SC-3514 > C12H16O4 > 4-Hydroxy-5-methoxy-5-phenyl-pentanoic acid $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 2.0624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.6499 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -2.0624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 1 4 2 0 0 1 5 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 6 11 2 0 0 3 6 1 0 0 12 13 1 0 0 3 12 1 0 0 14 15 1 0 0 2 14 1 0 0 5 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 224.253 > SC-3109 > C12H16O4 > 2,3-Dimethoxy-3-phenyl-propionic acid methyl ester $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 1.7861 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 0.2063 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5005 -1.0312 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 1.8562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 -1.0312 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.5005 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -1.8562 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 1 6 2 0 0 1 7 1 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 8 13 2 0 0 5 8 1 0 0 14 15 1 0 0 5 14 1 0 0 4 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 224.253 > SC-3514 > C12H16O4 > 4-Hydroxy-5-methoxy-5-phenyl-pentanoic acid $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -0.2050 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6200 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0300 -0.7158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8550 -0.7158 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6200 -1.4314 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6175 -0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4425 -0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4425 -2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6175 -2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8550 -1.4290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2050 -1.4290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6175 0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2050 1.4290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4425 2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8550 1.4290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6175 2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4425 0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 6 1 0 0 3 5 2 0 0 1 12 1 0 0 2 3 1 0 0 1 2 2 0 0 3 4 1 0 0 6 7 2 0 0 8 9 1 0 0 6 11 1 0 0 7 10 1 0 0 10 8 2 0 0 9 11 2 0 0 12 17 1 0 0 13 16 1 0 0 16 14 2 0 0 15 17 2 0 0 12 13 2 0 0 14 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 224.255 > 91-48-5 > CP/1V-036 > C15H12O2 > 3,3-Diphenyl-acrylic acid $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 0.3603 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3603 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0726 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 1.4438 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0726 1.4438 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0726 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7902 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7821 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4999 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7902 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4999 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7821 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4999 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4999 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 2 0 0 4 1 1 0 0 5 2 2 0 0 6 3 1 0 0 7 2 1 0 0 8 4 2 0 0 9 4 1 0 0 10 6 2 0 0 11 6 1 0 0 12 9 2 0 0 13 8 1 0 0 14 10 1 0 0 15 11 2 0 0 16 15 1 0 0 17 12 1 0 0 13 17 2 0 0 16 14 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 224.255 > SC-5127 > C15H12O2 > Z-(2,3-Diphenyl-acrylic acid) $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 0.3645 -0.6208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3562 0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3479 -1.0415 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0686 0.6208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3479 -1.8664 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0561 1.4415 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0686 -0.6291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3312 1.8414 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7810 0.2166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7643 1.8664 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0686 0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7810 -1.0415 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4810 1.4540 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4935 -0.6291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7810 0.6166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4935 0.6291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4935 0.1958 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 2 1 0 0 5 3 2 0 0 6 4 1 0 0 7 3 1 0 0 8 6 1 0 0 9 4 2 0 0 10 6 2 0 0 11 7 1 0 0 12 7 2 0 0 13 16 2 0 0 14 12 1 0 0 15 11 2 0 0 16 9 1 0 0 17 14 2 0 0 15 17 1 0 0 10 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 224.255 > 644-78-0 > SC-4014 > C15H12O2 > 3-(2-Hydroxy-phenyl)-1-phenyl-propenone $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 0.7145 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -0.2063 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 2.2687 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 2.6812 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 2.2687 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.4437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -2.2686 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -2.6812 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -2.2686 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -1.4437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 1 4 2 0 0 1 5 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 6 11 2 0 0 3 6 1 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 12 17 2 0 0 2 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 224.255 > SC-5127 > C15H12O2 > Z-(2,3-Diphenyl-acrylic acid) $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 1.4290 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 1.8563 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.8563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 1 4 2 0 0 1 5 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 6 11 2 0 0 3 6 1 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 12 17 2 0 0 2 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 224.255 > SC-5128 > C15H12O2 > E-(2,3-Diphenyl-acrylic acid) $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 0.3535 0.2475 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0711 -0.1650 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0591 -0.4675 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3588 0.6600 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 0.2475 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7659 0.9598 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3535 -1.1798 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0739 0.2475 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3588 1.4850 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8841 -0.4675 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5909 0.9598 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 0.6600 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2967 -1.1798 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0591 -1.8976 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0739 1.8976 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 1.4850 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8841 -1.8976 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 2 2 0 0 6 1 1 0 0 7 3 1 0 0 8 4 2 0 0 9 4 1 0 0 10 3 2 0 0 11 6 1 0 0 12 8 1 0 0 13 10 1 0 0 14 7 2 0 0 15 9 2 0 0 16 15 1 0 0 17 13 2 0 0 16 12 2 0 0 14 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 224.298 > SC-3511 > C16H16O > 3,3-diphenyl-3-methoxyprop-1-ene $$$$ CDXL12 16 15 0 0 0 0 0 0 0 0999 V2000 -0.7000 -0.0001 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4026 0.4325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1593 -0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4026 1.2432 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0027 0.4325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7593 -0.0001 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0027 1.2432 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1647 -0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4620 0.4325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4620 1.2432 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1593 -0.8108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1647 -0.8108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8619 -1.2432 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4026 -1.2432 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4620 -1.2107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8619 -1.2162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 9 10 2 0 0 2 3 1 0 0 3 11 1 0 0 5 6 1 0 0 5 7 1 0 0 2 4 2 0 0 1 2 1 0 0 8 12 1 0 0 8 9 1 0 0 6 9 1 0 0 11 13 1 0 0 11 14 2 0 0 12 15 2 0 0 1 5 1 0 0 12 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 224.299 > CP-1021 > C12H20N2O2 > 1,1-di-(3-methyl-but-3-ene-amido)ethane $$$$ CDXL12 16 15 0 0 0 0 0 0 0 0999 V2000 -0.7123 0.4124 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4273 0.8525 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1973 0.4124 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4273 1.6775 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0028 0.8525 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7727 0.4124 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0028 1.6775 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4878 0.8525 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4878 1.6775 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1973 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4273 -1.6775 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4273 -0.8525 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1973 0.4400 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1917 -0.3796 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4767 -0.7865 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4713 -1.6060 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 10 1 0 0 5 6 1 0 0 5 7 1 0 0 2 4 2 0 0 1 2 1 0 0 6 8 1 0 0 11 12 1 0 0 10 12 2 0 0 8 13 1 0 0 1 5 1 0 0 13 14 1 0 0 8 9 2 0 0 14 15 2 0 0 2 3 1 0 0 15 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 224.299 > CP-1024 > C12H20N2O2 > Pent-3-enoic acid (1-pent-3-enoylamino-ethyl)-amide $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -1.0516 -1.0227 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3303 -1.4268 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3349 -1.0175 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3349 -0.1988 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3303 0.2105 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0466 -0.1988 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0513 0.2105 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4840 0.2105 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4840 1.0292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7677 1.4385 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0513 1.0292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7677 -0.1988 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.7665 -1.4385 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4840 -1.0275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7165 -0.9101 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 2 0 0 7 12 1 0 0 12 8 1 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 7 11 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 1 13 1 0 0 4 7 1 0 0 13 14 1 0 0 1 2 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 224.73 > CP-1120 > C12H17ClN2 > 6'-Ethyl-1,2,3,6-tetrahydro-[2,3']bipyridinyl Hydrochloride $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -0.3572 0.6144 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0598 1.0468 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8163 0.6144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0598 1.8574 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3454 1.0468 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0480 0.6144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3454 1.8574 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8163 -0.1963 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5190 -0.6286 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5190 -1.4934 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8163 -1.8716 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0598 -1.4934 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0598 -0.6286 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8045 1.0468 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5190 0.6343 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8045 1.8716 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 5 1 0 0 2 3 1 0 0 5 6 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 8 13 2 0 0 5 7 1 0 0 6 14 1 0 0 2 4 2 0 0 3 8 1 0 0 1 2 1 0 0 14 15 2 0 0 14 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 225.284 > CP-1020 > C12H19NO3 > 3-(2-Cyclohex-1-enyl-acetylamino)-butyric acid $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -0.7848 -1.4247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7848 -2.3221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0582 -2.7129 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6631 -2.3221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6631 -1.4247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0582 -1.0395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5113 -1.0395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0582 -0.1421 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4446 -1.0395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6631 0.2433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4089 -0.2553 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7172 1.0666 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0314 1.5249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0856 2.3482 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8256 2.7129 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5113 2.2544 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4572 1.4311 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 10 11 2 0 0 5 6 2 0 0 1 6 1 0 0 1 7 1 0 0 1 2 2 0 0 6 8 1 0 0 2 3 1 0 0 5 9 1 0 0 3 4 2 0 0 8 10 1 0 0 10 12 1 0 0 4 5 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 12 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 225.286 > CP/9V-028 > C15H15NO > N-(2,6-Dimethyl-phenyl)-benzamide $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 2.2633 0.7221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4544 0.7221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0205 0.0204 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4544 -0.7349 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2633 -0.7349 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6920 0.0204 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2117 0.0204 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 1.0205 1.4239 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0205 -1.4367 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2168 0.7221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2168 -0.7349 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -1.0418 0.7221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4544 1.4367 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2794 1.4367 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6920 0.7221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2794 0.0077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4544 0.0077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 10 12 1 0 0 5 6 2 0 0 1 6 1 0 0 3 7 1 0 0 1 2 2 0 0 2 8 1 0 0 2 3 1 0 0 4 9 1 0 0 3 4 2 0 0 7 10 2 3 0 4 5 1 0 0 7 11 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 12 17 1 0 0 M CHG 2 7 1 11 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 225.286 > CP/9V-033 > C15H15NO > N-(2,6-dimethylphenyl)-phenyl-nitrone $$$$ CDXL12 17 17 0 0 0 0 0 0 0 0999 V2000 -0.3588 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3588 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0711 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3588 0.2063 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0711 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3588 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4985 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3588 1.4438 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.2135 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0739 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5040 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5040 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2135 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2135 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 4 1 0 0 3 1 3 0 0 4 6 1 0 0 5 2 1 0 0 6 1 1 0 0 7 5 2 0 0 8 7 1 0 0 9 2 2 0 0 10 8 2 0 0 11 6 1 0 0 12 11 1 0 0 13 12 1 0 0 14 12 2 0 0 15 14 1 0 0 16 13 2 0 0 17 15 2 0 0 16 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 225.286 > SC-3410 > C15H15NO > Penta-2,4-dienoic acid (1-benzyl-prop-2-ynyl)-amide $$$$ CDXL12 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8578 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5723 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.2062 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.0313 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8578 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5723 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5723 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8578 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 2 0 0 1 6 2 0 0 8 9 1 0 0 9 10 3 0 0 11 12 1 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 12 17 2 0 0 8 11 1 0 0 7 8 1 0 0 1 7 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 225.286 > SC-3410 > C15H15NO > Penta-2,4-dienoic acid (1-benzyl-prop-2-ynyl)-amide $$$$ CDXL12 16 18 0 0 0 0 0 0 0 0999 V2000 -1.1331 0.2865 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1331 -0.2865 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1317 0.0749 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4517 0.6583 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3898 -0.6583 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4998 -0.4517 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6583 -0.4517 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.8663 -1.1848 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -1.8663 0.6583 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8146 -0.6583 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4517 1.4998 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3898 -1.5048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1331 -1.8663 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1331 1.8663 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8663 1.4998 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8146 -1.5048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 4 1 0 0 4 1 2 0 0 5 2 2 0 0 6 7 1 0 0 7 3 1 0 0 8 6 2 0 0 9 1 1 0 0 10 2 1 0 0 11 4 1 0 0 12 5 1 0 0 13 16 1 0 0 14 15 1 0 0 15 9 2 0 0 16 10 2 0 0 3 5 1 0 0 14 11 2 0 0 12 13 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 225.309 > CP/5V-010 > C14H11NS > N-(9H-Fluoren-9-yl)-thioformamide $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -2.5847 -0.0455 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5847 -0.9255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8696 -1.3105 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1547 -0.9255 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.1547 -0.0455 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8696 0.3394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4398 0.3394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3302 -0.0455 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1551 -0.0455 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4398 1.2194 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7602 0.5044 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.5849 1.3105 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8701 -0.4856 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 2.5847 -0.0731 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 8 9 2 0 0 3 4 2 0 0 7 10 2 0 0 9 13 1 0 0 9 11 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 5 7 1 0 0 1 2 2 0 0 7 8 1 0 0 11 12 1 0 0 13 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 225.33 > CP-1122 > C10H11NOS2 > 3,3-Bis-methylsulfanyl-1-pyridin-2-yl-propenone $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -1.4527 -0.4178 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4527 -1.2319 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7456 -1.6659 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0440 -1.2319 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0440 -0.4178 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7456 0.0161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7166 0.0161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4173 -0.3984 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7252 0.8410 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0151 1.2609 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0237 2.0860 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7426 2.4909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4527 2.0709 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4439 1.2460 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7166 -1.6659 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7166 -2.4909 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4311 -1.2534 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 7 8 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 4 15 1 0 0 5 7 1 0 0 7 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 15 16 2 0 0 15 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 226.227 > 85-52-9 > CP/3V-010 > C14H10O3 > 2-Benzoyl-benzoic acid $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 0.4145 0.7095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4087 0.7148 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8231 0.0055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4154 -0.7094 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4110 -0.7107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8216 -0.0010 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6466 -0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0577 -0.7180 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.0606 0.7110 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6437 -1.4316 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.8304 -1.4224 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.6554 -1.4224 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6481 0.0099 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.0606 -0.7046 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8170 1.4316 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.6420 1.4316 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 6 7 1 0 0 2 15 1 0 0 3 13 1 0 0 4 11 1 0 0 3 4 2 0 0 7 8 1 0 0 7 9 2 0 0 4 5 1 0 0 8 10 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 11 12 1 0 0 13 14 1 0 0 15 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 226.229 > 3291-03-0 > SC-2004 > C10H14N2O4 > 3,4,5-Trimethoxy-benzoic acid hydrazide $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -2.1237 -0.7914 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1237 -1.6353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3847 -2.0023 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6980 -1.6353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6980 -0.7914 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3847 -0.4246 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0113 -0.4246 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7276 -0.7914 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0113 0.4246 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7276 0.7915 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7276 1.6353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0113 2.0023 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6980 1.6353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6980 0.7915 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4091 -0.4246 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1237 -0.8370 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4091 0.4004 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 5 7 1 0 0 1 2 2 0 0 7 8 1 0 0 8 15 1 0 0 2 3 1 0 0 7 9 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 15 16 2 0 0 15 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 226.27 > 606-83-7 > CP/3V-005 > C15H14O2 > 3,3-Diphenyl-propionic acid $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 0.6927 0.8424 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0112 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3968 0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6927 1.6540 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1546 0.8424 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7257 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7257 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4402 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1546 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1546 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4402 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0112 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7257 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7257 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0112 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7032 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7032 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 5 1 0 0 1 3 1 0 0 1 2 1 0 0 1 4 2 0 0 2 12 1 0 0 2 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 6 11 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 12 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 226.27 > 3469-00-9 > CP/5V-018 > C15H14O2 > Diphenyl-acetic acid methyl ester $$$$ CDXL12 17 19 0 0 0 0 0 0 0 0999 V2000 -0.3541 -0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3541 -2.0646 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3583 -0.8271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3583 -1.6521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0708 -1.6521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0708 -0.8271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3541 0.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7916 -2.0646 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0708 -0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0708 -2.0646 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0708 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3583 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7916 -0.8271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7916 -1.6521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3583 1.6521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0708 1.6521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3541 2.0646 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 5 1 0 0 3 1 1 0 0 4 3 2 0 0 5 6 1 0 0 6 1 1 0 0 7 1 1 0 0 8 5 1 0 0 9 3 1 0 0 10 4 1 0 0 11 7 1 0 0 12 7 2 0 0 13 9 2 0 0 14 13 1 0 0 15 12 1 0 0 16 11 2 0 0 17 15 2 0 0 4 2 1 0 0 16 17 1 0 0 10 14 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 226.27 > SC-4010 > C15H14O2 > 4 Phenyl chroman-2-ol $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -1.4134 -1.2418 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4145 -2.0688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7000 -2.4815 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0161 -2.0683 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0133 -1.2382 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7018 -0.8292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7081 -0.0007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0041 0.4158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7163 0.0035 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4244 0.4116 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.2405 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7122 1.6569 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7080 2.4815 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4244 1.2446 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7247 -2.4788 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 7 8 1 0 0 8 9 1 0 0 4 5 1 0 0 7 10 2 0 0 2 3 1 0 0 8 11 1 0 0 5 6 2 0 0 11 12 1 0 0 6 1 1 0 0 12 13 2 0 0 1 2 2 0 0 12 14 1 0 0 6 7 1 0 0 4 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 226.656 > CP-2018 > C11H11ClO3 > Acetic acid 2-(3-chloro-phenyl)-1-methyl-2-oxo-ethyl ester $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -1.0508 -1.0210 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3345 -1.4303 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3819 -1.0210 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3819 -0.2023 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3345 0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0508 -0.2023 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0982 0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7634 1.4351 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0982 1.0258 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4798 0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4798 1.0258 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7634 -0.2023 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.7644 -1.4351 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4798 -1.0242 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7940 -0.9442 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 7 12 1 0 0 8 9 1 0 0 7 9 1 0 0 2 3 1 0 0 12 10 1 0 0 3 4 2 0 0 10 11 1 0 0 8 11 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 1 13 1 0 0 4 7 1 0 0 13 14 1 0 0 1 2 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 226.746 > CP-1119 > C12H19ClN2 > 6'-Ethyl-1,2,3,4,5,6-hexahydro-[2,3']bipyridinyl Hydrochloride $$$$ CDXL12 8 6 0 0 0 0 0 0 0 0999 V2000 -0.2863 1.1952 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2970 0.6119 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2970 -0.1829 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3892 -0.6118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2414 -0.6118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1941 -1.1952 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8288 -0.6118 0.0000 Pd 0 3 0 0 0 0 0 2 0 0 0 0 1.2414 0.1027 0.0000 Cl 0 5 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 2 3 1 0 0 4 6 1 0 0 4 7 1 0 0 1 2 1 0 0 3 4 1 0 0 M CHG 2 7 1 8 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 M END > 227.04 > CP/5V-030 > C6H13ClPd > 2-methyl-pentane palladium (II) chloride $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -2.2010 1.1002 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2010 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4748 -0.1849 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7484 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7484 1.1002 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4748 1.4912 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0338 -0.1849 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7602 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7602 1.1002 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0338 1.4912 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4866 -0.1849 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4866 -1.0099 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.2010 -0.5974 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.2010 0.2276 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.4748 -1.0788 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1892 -1.4912 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 10 1 0 0 3 15 1 0 0 8 11 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 11 12 1 0 0 11 13 1 0 0 11 14 1 0 0 15 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 227.183 > CP-1169 > C11H8F3NO > 8-Methoxy-2-trifluoromethyl-quinoline $$$$ CDXL12 17 19 0 0 0 0 0 0 0 0999 V2000 -1.4500 0.6216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4500 -0.1891 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7474 -0.6215 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0093 -0.1891 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0093 0.6216 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7474 1.0539 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7474 1.8647 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1527 -0.6215 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1527 -1.4322 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4500 -1.8647 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7474 -1.4322 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7237 -0.6016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7237 -1.4266 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4382 -1.8391 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1527 -1.4266 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1527 -0.6016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4382 -0.1891 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 10 11 1 0 0 3 11 1 0 0 1 2 1 0 0 4 12 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 1 6 1 0 0 6 7 2 0 0 2 8 2 0 0 8 9 1 0 0 9 10 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 12 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 227.302 > CP-1057 > C15H17NO > 1-Phenyl-1,4,6,7,8,8a-hexahydro-2H-isoquinolin-3-one $$$$ CDXL12 17 19 0 0 0 0 0 0 0 0999 V2000 -2.1528 -1.4325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4502 -1.8649 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4502 0.6216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4502 -0.1893 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7474 -0.6217 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0093 -0.1893 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0093 0.6216 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7474 1.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7474 1.8649 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1528 -0.6217 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7474 -1.4325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7238 -0.6018 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7238 -1.4268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4384 -1.8394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1528 -1.4268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1528 -0.6018 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4384 -0.1893 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 6 1 0 0 6 12 1 0 0 3 4 1 0 0 1 10 1 0 0 1 2 1 0 0 4 5 2 0 0 2 11 1 0 0 5 11 1 0 0 4 10 1 0 0 8 9 2 0 0 3 8 1 0 0 7 8 1 0 0 6 7 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 12 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 227.302 > CP-1058 > C15H17NO > 1-Phenyl-1,4,5,6,7,8-hexahydro-2H-isoquinolin-3-one $$$$ CDXL12 17 19 0 0 0 0 0 0 0 0999 V2000 -1.4232 0.6216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4232 -0.1893 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7204 -0.6217 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0176 -0.1893 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0176 0.6216 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7204 1.0541 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7204 1.8649 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1258 -0.6217 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1258 -1.4325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4232 -1.8649 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7204 -1.4325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6968 -0.6018 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6968 -1.4268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4114 -1.8394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1258 -1.4268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1258 -0.6018 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4114 -0.1893 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 9 10 1 0 0 10 11 1 0 0 3 11 1 0 0 1 2 2 0 0 4 12 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 1 6 1 0 0 6 7 2 0 0 2 8 1 0 0 2 3 1 0 0 8 9 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 12 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 227.302 > CP-1059 > C15H17NO > 1-Phenyl-1,5,6,7,8,8a-hexahydro-2H-isoquinolin-3-one $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -1.7063 1.0233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7063 0.1536 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9901 -0.2558 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2738 0.1536 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2738 1.0233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9901 1.4326 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4425 -0.2558 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1588 0.1536 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1588 1.0233 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4425 1.4326 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4425 -1.0233 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9901 -1.0233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6553 -1.4326 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3249 -1.4326 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7063 1.2279 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 5 10 1 0 0 4 5 1 0 0 7 11 1 0 0 5 6 2 0 0 3 12 1 0 0 1 6 1 0 0 12 13 1 0 0 12 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 227.73 > CP-1148 > C12H18ClNO > 5-Isopropyl-1,2,3,4-tetrahydro-isoquinolin-4-ol Hydrochloride $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -1.0817 -0.4054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3791 0.8378 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0817 0.4054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3791 -0.8378 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3237 -0.4054 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3237 0.4054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7831 -0.4054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7831 0.4054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0264 0.8378 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4859 -0.8378 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -1.7895 -0.8009 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4859 -0.3857 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 6 1 0 0 2 3 2 0 0 7 8 1 0 0 8 9 1 0 0 6 9 1 0 0 3 1 1 0 0 7 10 1 0 0 1 4 2 0 0 4 5 1 0 0 1 11 1 0 0 5 6 2 0 0 11 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 228.129 > CP-1112 > C10H14BrN > 2-(3-Bromo-propyl)-5-ethyl-pyridine $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -1.7832 0.0037 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7832 -0.8213 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0711 -1.2296 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3591 -0.8213 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3591 0.0037 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0711 0.4203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3566 0.4140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0699 -0.0005 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7857 0.4098 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7881 1.2348 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4989 -0.0047 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.2134 0.4077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4971 -1.2348 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.2116 -0.8223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4989 0.4140 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.2134 0.0015 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 6 1 0 0 1 15 1 0 0 2 13 1 0 0 5 7 1 0 0 1 2 1 0 0 7 8 2 0 0 1 6 1 0 0 8 9 1 0 0 9 11 1 0 0 9 10 2 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 11 12 1 0 0 13 14 1 0 0 15 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 228.285 > SC-2057 > C12H20O4 > 3-(3,4-Dimethoxy-cyclohexyl)-acrylic acid methyl ester $$$$ CDXL12 17 19 0 0 0 0 0 0 0 0999 V2000 0.3545 0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3598 -0.4075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3545 0.8202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0742 0.0053 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0583 -0.4075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7726 -0.0106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0583 1.2329 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0688 0.8307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3598 1.2435 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7832 0.8149 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3704 -1.2435 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7832 -0.4075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0530 -1.2435 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7832 1.2435 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4975 0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4975 0.8307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4975 1.2276 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 2 0 0 4 2 1 0 0 5 1 1 0 0 6 5 1 0 0 7 3 1 0 0 8 9 1 0 0 9 3 1 0 0 10 6 2 0 0 11 2 2 0 0 12 4 1 0 0 13 5 2 0 0 14 8 1 0 0 15 12 2 0 0 16 14 2 0 0 17 10 1 0 0 7 10 1 0 0 4 8 1 0 0 15 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 229.231 > CP/10V-092 > C13H11NO3 > 2-Methyl-8a,9-dihydro-1-oxa-10a-aza-anthracene-4,10-dione $$$$ CDXL12 17 19 0 0 0 0 0 0 0 0999 V2000 -1.3492 1.4178 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3492 0.5929 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6348 0.1804 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0797 0.5929 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0797 1.4178 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6348 1.8304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8643 0.3380 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3492 1.0054 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.8643 1.6728 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1193 -0.4467 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1193 2.4575 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5672 -1.0597 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2397 -0.8882 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7918 -1.5013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5368 -2.2859 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2701 -2.4575 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8222 -1.8443 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 5 1 0 0 7 10 1 0 0 9 11 2 0 0 10 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 229.317 > 3-122 > C15H19NO > 3-Benzyl-octahydro-isoindol-1-one $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 1.4273 -1.0313 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7178 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4273 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7178 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7123 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7123 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4273 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4273 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7178 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1450 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1450 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4273 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1450 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0790 -1.2842 0.0000 Cl 0 5 0 0 0 0 0 2 0 0 0 0 2 6 1 0 0 3 4 1 0 0 4 1 2 0 0 5 1 1 0 0 6 5 2 0 0 7 2 1 0 0 8 6 1 0 0 9 10 1 0 0 10 8 2 0 0 11 3 1 0 0 12 4 1 0 0 13 9 1 0 0 14 15 1 0 0 15 12 2 0 0 2 3 2 0 0 11 14 2 0 0 7 9 2 0 0 M CHG 2 1 1 16 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 229.705 > SC-7029 > C14H12ClN > 9-Methyl-Phenanthridine, hydrochloride $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -1.7626 1.0233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7626 0.1536 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0463 -0.2558 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3301 0.1536 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3301 1.0233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0463 1.4326 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3863 -0.2558 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1026 0.1536 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1026 1.0233 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3863 1.4326 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3863 -1.0744 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.0463 -1.0233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7115 -1.4326 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3812 -1.4326 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7626 1.1154 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 5 10 1 0 0 4 5 1 0 0 7 11 1 0 0 5 6 2 0 0 3 12 1 0 0 1 6 1 0 0 12 13 1 0 0 12 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 229.721 > CP-1149 > C12H17ClFN > 4-Fluoro-5-isopropyl-1,2,3,4-tetrahydro-isoquinoline Hydrochloride $$$$ CDXL12 16 15 0 0 0 0 0 0 0 0999 V2000 -0.0302 0.3054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2944 -1.2355 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1789 -0.4954 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.5091 -1.4034 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5503 0.8861 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8283 0.5201 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8476 -1.8465 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5503 -0.4457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3346 -0.1953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3346 0.6302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2944 1.6758 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4144 -0.0661 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6566 -1.6758 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8476 2.2867 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2097 -2.2867 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2097 0.1486 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 8 1 0 0 3 1 2 0 0 4 2 2 0 0 5 1 1 0 0 6 1 1 0 0 7 2 1 0 0 8 9 1 0 0 9 10 1 0 0 10 5 1 0 0 11 5 1 0 0 12 6 1 0 0 13 7 1 0 0 14 11 1 0 0 15 13 1 0 0 16 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 230.301 > SC-5141 > C12H22O4 > 2-Ethyl-hexanedioic acid diethyl ester $$$$ CDXL12 16 15 0 0 0 0 0 0 0 0999 V2000 1.7861 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 -1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5005 -0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.5005 -0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2150 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9295 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2150 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.9295 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 1 7 2 0 0 1 8 1 0 0 6 9 2 0 0 6 10 1 0 0 11 12 1 0 0 2 11 1 0 0 13 14 1 0 0 8 13 1 0 0 15 16 1 0 0 10 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 230.301 > SC-5141 > C12H22O4 > 2-Ethyl-hexanedioic acid diethyl ester $$$$ CDXL12 15 14 0 0 0 0 0 0 0 0999 V2000 2.6977 0.4124 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -0.5861 0.8104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3127 0.4191 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3127 -0.4191 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5861 -0.8102 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1403 -0.4191 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.1403 0.4191 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7551 -0.9221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8727 0.0280 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5374 0.7544 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7551 0.9221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5374 -0.7544 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.6977 -0.3978 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9833 -0.8102 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6977 -0.4126 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 6 7 1 0 0 2 7 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 6 8 1 0 0 8 12 1 0 0 12 9 1 0 0 9 10 1 0 0 10 11 1 0 0 7 11 1 0 0 4 14 1 0 0 5 6 1 0 0 13 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 231.037 > CP-1097 > C11Cl2N2 > 8-Ethyl-decahydro-pyrido[1,2-c][1,3]diazepine Dihydrochloride $$$$ CDXL12 18 20 0 0 0 0 0 0 0 0999 V2000 0.7087 -0.1876 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0313 0.1772 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0313 -1.3912 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7087 -1.0265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7087 -2.5948 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0313 -2.2353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0313 1.0161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3912 -2.2353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3912 -1.3912 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7138 -1.0265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7138 -2.5948 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7087 1.3912 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7138 1.3912 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3912 -1.3912 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3912 -2.2353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7138 2.2249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7087 2.2249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0313 2.5948 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 4 1 0 0 4 1 1 0 0 5 8 2 0 0 6 3 1 0 0 7 2 1 0 0 8 9 1 0 0 9 4 2 0 0 10 3 2 0 0 11 6 2 0 0 12 7 2 0 0 13 7 1 0 0 14 10 1 0 0 15 14 2 0 0 16 13 2 0 0 17 12 1 0 0 18 16 1 0 0 5 6 1 0 0 11 15 1 0 0 18 17 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 231.292 > CP/8V-037 > C17H13N > 4-Styryl-quinoline $$$$ CDXL12 18 20 0 0 0 0 0 0 0 0999 V2000 -1.0521 -0.1865 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.8031 0.2450 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3543 -0.1865 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0840 0.2024 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3489 0.2450 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8031 1.0494 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0521 1.4808 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7871 -0.2290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3489 1.0494 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5062 -0.1865 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5062 1.4808 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7605 -1.0494 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5062 0.1651 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2094 0.2450 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2094 1.0494 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2094 -0.2610 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4637 -1.4808 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1828 -1.0920 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 5 1 0 0 4 3 2 0 0 5 1 2 0 0 6 2 1 0 0 7 9 2 0 0 8 4 1 0 0 9 5 1 0 0 10 2 2 0 0 11 6 2 0 0 12 8 2 0 0 13 8 1 0 0 14 10 1 0 0 15 14 2 0 0 16 13 2 0 0 17 12 1 0 0 18 16 1 0 0 7 6 1 0 0 15 11 1 0 0 18 17 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 231.292 > CP/8V-038 > C17H13N > 2-Styryl-quinoline $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 1.8171 0.4114 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8129 -0.4136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5963 -0.6726 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 3.0846 -0.0075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6030 0.6623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3907 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3896 -0.4156 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1044 -0.8284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1026 0.8246 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3238 0.8241 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0382 0.4115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3574 0.2751 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9826 -0.4758 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0846 0.7243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7579 -0.3973 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7496 0.8284 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0342 -0.4100 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3 4 1 0 0 1 9 2 0 0 9 6 1 0 0 4 5 2 0 0 6 10 1 0 0 5 1 1 0 0 10 11 1 0 0 1 2 1 0 0 6 7 2 0 0 2 3 1 0 0 7 8 1 0 0 8 2 2 0 0 12 13 1 0 0 12 14 1 0 0 12 15 1 0 0 16 12 1 0 0 11 16 1 0 0 11 17 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 232.278 > 184031-16-1 > CP-2066 > C13H16N2O2 > (1H-Indol-5-yl)-carbamic acid tert-butyl ester $$$$ CDXL12 18 20 0 0 0 0 0 0 0 0999 V2000 -1.7792 -1.4452 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7806 -2.2733 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0636 -2.6864 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0659 -1.0375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3481 -1.4405 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3473 -2.2681 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3598 -2.6786 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0772 -2.2633 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0711 -1.4370 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3632 -1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3577 -0.2114 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0661 0.2114 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0661 1.0364 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7806 1.4489 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0661 2.6864 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3517 2.2738 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7806 2.2738 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3517 1.4489 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 9 10 2 0 0 10 5 1 0 0 10 11 1 0 0 2 3 1 0 0 11 12 2 0 0 12 13 1 0 0 5 6 1 0 0 3 6 2 0 0 6 7 1 0 0 1 2 2 0 0 7 8 2 0 0 5 4 2 0 0 8 9 1 0 0 4 1 1 0 0 13 14 2 0 0 15 16 1 0 0 13 18 1 0 0 14 17 1 0 0 17 15 2 0 0 16 18 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 232.28 > CP/10V-053 > C16H12N2 > 1-Styryl-phthalazine $$$$ CDXL12 18 20 0 0 0 0 0 0 0 0999 V2000 -1.8435 1.6429 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8435 0.8322 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1409 0.3998 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4382 0.8322 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4382 1.6429 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1409 2.0752 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4264 1.6429 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4264 0.8322 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.1291 0.3998 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8317 0.8322 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8317 1.6429 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1291 2.0752 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1291 -0.4251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4146 -0.8376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4146 -1.6627 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1291 -2.0752 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8435 -1.6627 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8435 -0.8376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 10 11 1 0 0 11 12 2 0 0 7 12 1 0 0 9 13 1 0 0 1 6 1 0 0 5 7 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 13 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 232.28 > CP-1130 > C16H12N2 > 6-Phenyl-[2,2']bipyridinyl $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7146 0.2074 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7158 -0.6198 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0009 -1.0327 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7155 -0.6194 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7126 0.2111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0027 0.6202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4306 -1.0318 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0011 -1.8576 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4306 -1.0307 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -0.0052 1.4452 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7197 1.8576 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7093 1.8576 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 3 8 1 0 0 4 9 1 0 0 4 5 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 6 10 1 0 0 1 2 2 0 0 2 7 1 0 0 10 11 1 0 0 10 12 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 233.016 > SC-3012 > C7H5BrO4 > 3-Bromo-4,5-dihydroxy-benzoic acid $$$$ CDXL12 17 19 0 0 0 0 0 0 0 0999 V2000 0.3511 -0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3511 -0.3778 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3511 0.8087 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1119 -0.0053 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0588 -0.3778 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7557 -0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0588 1.2502 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3511 1.2502 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1119 0.8087 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7557 0.8087 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3511 -1.2502 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0588 -1.2502 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.8195 -0.3778 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5219 1.2502 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8195 1.2502 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5219 -0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5219 0.8087 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 2 0 0 4 2 1 0 0 5 1 1 0 0 6 5 1 0 0 7 3 1 0 0 8 3 1 0 0 9 8 1 0 0 10 6 2 0 0 11 2 2 0 0 12 5 2 0 0 13 4 1 0 0 14 10 1 0 0 15 9 1 0 0 16 13 1 0 0 17 15 1 0 0 7 10 1 0 0 9 4 1 0 0 16 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 233.263 > CP/8V-015 > C13H15NO3 > 2-Methyl-5,6,7,8,8a,9-hexahydro-1-oxa-10a-aza-anthracene-4,10-dione $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 0.4132 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 2 0 0 7 9 1 0 0 9 10 1 0 0 2 11 1 0 0 M END > 233.49 > 536-38-9 > CP-2002 > C8H6BrClO > 2-Bromo-1-(4-chloro-phenyl)-ethanone $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0591 0.2020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0603 -0.6250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3456 -1.0377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3704 -0.6245 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3675 0.2056 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3474 0.6146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3537 1.4431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3584 1.8596 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0707 1.4473 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -0.3537 -1.8596 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.0707 1.8507 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 6 7 1 0 0 3 4 2 0 0 7 8 1 0 0 8 9 1 0 0 4 5 1 0 0 3 10 1 0 0 2 3 1 0 0 7 11 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 233.49 > 536-38-9 > CP-2002 > C8H6BrClO > 2-Bromo-1-(4-chloro-phenyl)-ethanone $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 1.0711 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0711 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3588 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3588 1.0313 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.3588 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3561 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3561 -1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3588 -2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3561 2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0739 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 -2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0711 -2.6813 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0739 2.6813 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 5 1 0 0 5 2 1 0 0 6 4 1 0 0 7 3 1 0 0 8 1 1 0 0 9 3 1 0 0 10 6 2 0 0 11 6 1 0 0 12 8 1 0 0 13 12 1 0 0 14 11 2 0 0 15 10 1 0 0 16 14 1 0 0 9 13 1 0 0 15 16 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 234.357 > SC-5142 > C14H18OS > 2-(2-Phenylsulfanyl-ethylidene)-cyclohexanol $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 1.4290 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8578 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8578 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.8250 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8578 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8578 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 1 6 1 0 0 1 7 1 0 0 8 9 1 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 11 16 2 0 0 10 11 1 0 0 9 10 1 0 0 2 8 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 234.357 > SC-5142 > C14H18OS > 2-(2-Phenylsulfanyl-ethylidene)-cyclohexanol $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -1.2097 1.0744 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6595 1.7699 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0271 0.3165 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3852 1.0286 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8517 0.3165 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.3596 2.5362 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.2639 -0.3956 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0843 -1.8198 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7262 0.4290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8475 -1.1077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0843 -0.3873 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4966 -1.0994 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2597 -1.8198 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4591 1.5533 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4966 0.7288 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4966 -2.5362 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 4 2 0 0 4 1 1 0 0 5 3 1 0 0 6 2 1 0 0 7 5 1 0 0 8 12 1 0 0 9 1 1 0 0 10 7 2 0 0 11 7 1 0 0 12 11 2 0 0 13 10 1 0 0 14 2 1 0 0 15 9 1 0 0 16 8 1 0 0 14 15 1 0 0 13 8 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 234.725 > SC-1102 > C13H15ClN2 > N-(2-Chloro-cyclopent-1-enylmethylene)-N'-p-tolyl-hydrazine $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 0.7136 1.6500 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7136 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7136 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0041 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7136 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7136 0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4314 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4286 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4314 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1437 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4286 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8587 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8587 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1437 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8587 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8587 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 4 1 0 0 3 1 3 0 0 4 5 1 0 0 5 3 1 0 0 6 2 2 0 0 7 2 1 0 0 8 5 1 0 0 9 7 1 0 0 10 7 2 0 0 11 8 2 0 0 12 8 1 0 0 13 12 2 0 0 14 11 1 0 0 15 10 1 0 0 16 9 2 0 0 17 13 1 0 0 18 15 2 0 0 14 17 2 0 0 16 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 235.281 > 6268-00-4 > SC-7025 > C16H13NO > 4-oxo-2,4-diphenyl-butyronitrile $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -2.5731 -0.2973 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5731 -1.1080 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8165 -1.5402 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1139 -1.1080 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.1139 -0.2973 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8165 0.1350 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4113 0.1350 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3454 -0.2973 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1561 -0.2973 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4113 0.9457 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7504 0.2972 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7504 1.1079 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4531 1.5402 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9939 1.5402 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8586 -0.7296 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 2.5731 -0.3171 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 8 9 2 0 0 3 4 2 0 0 7 10 2 0 0 9 15 1 0 0 4 5 1 0 0 9 11 1 0 0 5 6 2 0 0 11 12 1 0 0 1 6 1 0 0 12 13 1 0 0 12 14 2 0 0 5 7 1 0 0 1 2 2 0 0 7 8 1 0 0 15 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 235.302 > CP-1123 > C12H13NO2S > 3-Methylsulfanyl-1-pyridin-2-yl-hex-2-ene-1,5-dione $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -1.4266 -1.8554 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1440 -2.2677 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7119 -0.6184 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7119 -1.4431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4266 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.8554 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7174 -1.4431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4266 0.6184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4320 -1.8554 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7174 -0.6184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1440 1.0308 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7119 1.0308 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7119 1.8554 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1440 1.8554 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4320 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1440 -1.4431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4266 2.2677 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1440 -0.6184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 3 0 0 3 4 1 0 0 4 1 1 0 0 5 3 1 0 0 6 4 1 0 0 7 6 1 0 0 8 5 1 0 0 9 7 1 0 0 10 7 2 0 0 11 8 1 0 0 12 8 2 0 0 13 12 1 0 0 14 11 2 0 0 15 10 1 0 0 16 9 2 0 0 17 13 2 0 0 18 15 2 0 0 16 18 1 0 0 14 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 235.324 > SC-3408 > C17H17N > Benzyl-(1-benzyl-prop-2-ynyl)-amine $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -0.3572 -0.4125 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2151 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2151 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5007 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2151 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2151 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5007 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 3 0 0 5 6 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 6 11 2 0 0 2 5 1 0 0 1 2 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 13 18 2 0 0 1 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 235.324 > SC-3408 > C17H17N > Benzyl-(1-benzyl-prop-2-ynyl)-amine $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -0.0770 0.8337 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6355 0.4211 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3450 0.8297 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3483 1.6525 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6358 2.0650 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0800 1.6548 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4952 -0.8247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4964 -1.6522 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7816 -2.0650 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0650 -1.6517 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0679 -0.8211 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7834 -0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7896 0.4169 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.2147 -0.4080 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 0.6438 -0.4038 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.2147 0.9254 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 6 1 0 0 8 9 1 0 0 2 3 1 0 0 9 10 2 0 0 3 4 1 0 0 10 11 1 0 0 4 5 1 0 0 11 12 2 0 0 12 7 1 0 0 5 6 1 0 0 12 13 1 0 0 13 1 1 0 0 7 14 1 0 0 1 2 1 0 0 11 15 1 0 0 7 8 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 235.577 > CP-1209 > C10ClF2N3 > (3,5-Difluoro-pyridin-4-yl)-piperidin-4-yl-amine Hydrochloride $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 -0.9633 1.4677 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8134 1.4677 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2099 0.7310 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8134 0.0510 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9633 0.0510 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.5666 0.7310 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6799 -0.7422 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1133 -0.9689 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7933 -0.5157 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8500 0.3343 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2266 0.8442 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4734 -0.9689 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2100 -0.6290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2666 0.2210 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5867 0.6742 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0226 1.7000 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 0.7933 -1.3090 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 -2.2666 -0.7422 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5074 -1.7000 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 6 11 1 0 0 5 6 1 0 0 1 6 1 0 0 1 2 1 0 0 9 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 10 15 1 0 0 2 3 1 0 0 6 16 1 1 0 3 4 1 0 0 9 17 1 1 0 4 18 1 0 0 4 5 1 0 0 5 7 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 235.625 > CP-1103 > C14H2ClNO > 9-Methyl-dodecahydro-11-oxa-9a-aza-dibenzo[a,d]cycloheptene Hydrochloride $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 -1.0295 1.3127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8304 1.3127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2880 0.5691 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8304 -0.1744 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0295 -0.1744 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.5720 0.5691 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6863 -0.9181 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0572 -1.1469 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7436 -0.6892 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8008 0.1115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2288 0.6836 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4300 -1.1469 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1736 -0.8037 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2880 -0.0028 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6016 0.5120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0687 1.5644 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 0.7436 -1.5472 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 -2.2880 -0.9181 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6073 -1.5644 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 6 11 1 0 0 5 6 1 0 0 1 6 1 0 0 1 2 1 0 0 9 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 10 15 1 0 0 2 3 1 0 0 3 4 1 0 0 9 17 1 1 0 6 16 1 6 0 4 18 1 0 0 4 5 1 0 0 5 7 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 235.625 > CP1104 > C14H2ClNO > 9-Methyl-dodecahydro-11-oxa-9a-aza-dibenzo[a,d]cycloheptene Hydrochloride $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 -0.9779 1.3131 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8160 1.3131 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2071 0.5867 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8160 -0.1397 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9779 -0.1397 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.5867 0.5867 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6984 -0.8660 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0838 -1.0896 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7543 -0.6426 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8103 0.1397 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1955 0.6984 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4248 -1.0896 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1513 -0.7543 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2071 0.0279 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5366 0.5308 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2347 1.4640 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 0.7543 -1.4808 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 0.6426 1.4808 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0394 -1.0058 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 6 11 1 0 0 5 6 1 0 0 1 6 1 0 0 1 2 1 0 0 9 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 10 15 1 0 0 2 3 1 0 0 6 16 1 1 0 3 4 1 0 0 9 17 1 1 0 11 18 1 0 0 4 5 1 0 0 5 7 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 235.625 > CP-1107 > C14H2ClNO > 5-Methyl-dodecahydro-11-oxa-9a-aza-dibenzo[a,d]cycloheptene Hydrochloride $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 -1.0297 1.3156 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8304 1.3156 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2882 0.6292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8304 -0.1144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0297 -0.1144 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.5721 0.6292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6865 -0.8581 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0573 -1.1441 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7437 -0.6865 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8008 0.1716 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2289 0.7437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4301 -1.1441 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1737 -0.7437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2882 0.0573 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6017 0.5148 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1945 1.4073 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 0.7437 -1.4872 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 0.6865 1.4872 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0878 -0.9038 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 6 11 1 0 0 5 6 1 0 0 1 6 1 0 0 1 2 1 0 0 9 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 10 15 1 0 0 2 3 1 0 0 3 4 1 0 0 9 17 1 1 0 6 16 1 6 0 11 18 1 0 0 4 5 1 0 0 5 7 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 235.625 > CP-1108 > C14H2ClNO > 5-Methyl-dodecahydro-11-oxa-9a-aza-dibenzo[a,d]cycloheptene Hydrochloride $$$$ CDXL12 18 20 0 0 0 0 0 0 0 0999 V2000 -1.4404 -0.2163 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4404 -1.0287 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7396 -1.4641 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0333 -1.0287 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0333 -0.2163 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7396 0.2140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7260 -1.4641 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4271 -1.0287 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4271 -0.2163 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7260 0.2140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7260 1.0390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4404 1.4516 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4404 2.2765 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7260 2.6891 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0115 2.2765 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0115 1.4516 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7260 -2.2765 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4404 -2.6891 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 10 1 0 0 10 11 1 0 0 7 17 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 11 16 1 0 0 17 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 236.269 > CP/10V-056 > C15H12N2O > 1-Methoxy-4-phenyl-phthalazine $$$$ CDXL12 18 20 0 0 0 0 0 0 0 0999 V2000 -0.1412 -0.0299 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6250 -0.0299 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -0.7607 0.7961 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7607 -0.7363 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4184 -0.3885 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4184 0.3777 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0488 -0.8179 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1.1249 0.8505 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7607 -1.5624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7607 1.5624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1357 0.7961 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1357 -0.7961 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8532 1.8287 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1357 0.8505 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4184 1.9699 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4184 -1.9699 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1357 -1.5624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1357 1.5624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 1 1 0 0 5 4 1 0 0 6 3 2 0 0 7 2 1 0 0 8 2 1 0 0 9 4 2 0 0 10 3 1 0 0 11 6 1 0 0 12 5 2 0 0 13 8 1 0 0 14 8 1 0 0 15 10 2 0 0 16 9 1 0 0 17 16 2 0 0 18 15 1 0 0 5 6 1 0 0 17 12 1 0 0 18 11 2 0 0 M CHG 2 2 1 7 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 237.296 > CP/7V-002 > C16H15NO > N-9H-fluoren-9-ylidene-N-isopropylamine oxide $$$$ CDXL12 17 17 0 0 0 0 0 0 0 0999 V2000 -1.3922 0.2320 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6702 1.4180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3922 1.0571 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6702 -0.1804 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.2320 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 1.0571 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3922 1.0571 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6704 1.4180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1058 -0.1820 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8212 0.2288 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3922 0.2320 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1066 -0.1804 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8212 -1.4180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1066 -1.0055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6778 -0.1804 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0368 -1.4180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6778 -1.0055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 11 7 1 0 0 1 9 1 0 0 7 8 1 0 0 9 10 1 0 0 6 8 1 0 0 2 3 2 0 0 3 1 1 0 0 1 4 2 0 0 4 5 1 0 0 5 6 2 0 0 2 6 1 0 0 11 12 1 0 0 11 15 1 0 0 12 14 1 0 0 13 14 1 0 0 15 17 1 0 0 16 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 237.338 > CP-1114 > C14H23NO2 > 2-(3,3-Diethoxy-propyl)-5-ethyl-pyridine $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 0.3561 0.2063 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0711 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0711 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3561 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3561 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3561 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0711 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0711 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0711 -2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7889 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7834 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0711 2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5012 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5012 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7834 2.6813 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7889 -2.6813 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5012 -2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5012 2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 5 1 0 0 3 2 2 0 0 4 1 1 0 0 5 1 1 0 0 6 5 1 0 0 7 6 1 0 0 8 4 1 0 0 9 7 1 0 0 10 7 2 0 0 11 8 2 0 0 12 8 1 0 0 13 10 1 0 0 14 11 1 0 0 15 12 2 0 0 16 9 2 0 0 17 13 2 0 0 18 15 1 0 0 14 18 2 0 0 16 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 237.339 > SC-3402 > C17H19N > Benzyl-(1-benzyl-allyl)-amine $$$$ CDXL12 18 20 0 0 0 0 0 0 0 0999 V2000 -2.1905 -0.2555 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1905 -1.1457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4675 -1.5341 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7499 -1.1457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7499 -0.2555 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4675 0.1275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0269 -1.5341 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7499 -1.1457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7499 -0.2555 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0269 0.1275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4620 -1.5341 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1905 -1.1457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1905 -0.2555 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4620 0.1275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3691 1.5341 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5828 0.7373 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3885 0.5609 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5826 0.7373 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 5 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 8 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 10 18 1 0 0 10 16 1 0 0 1 2 2 0 0 15 16 1 0 0 17 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 237.339 > CP/4V-035 > C17H19N > 9,9-Diethyl-9,10-dihydro-acridine $$$$ CDXL12 18 20 0 0 0 0 0 0 0 0999 V2000 -2.1341 -0.2832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1341 -1.0955 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4334 -1.5309 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7273 -1.0955 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7273 -0.2832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4334 0.1521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0320 -1.5309 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7328 -1.0955 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7328 -0.2832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0320 0.1521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4334 -1.5309 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1341 -1.0955 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1341 -0.2832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4334 0.1521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5679 0.7466 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3119 1.5309 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0796 1.3938 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3897 0.6748 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 5 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 8 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 10 15 1 0 0 1 2 2 0 0 2 3 1 0 0 15 16 1 0 0 15 17 1 0 0 15 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 237.339 > CP/4V-048 > C17H19N > 9-tert-Butyl-9,10-dihydro-acridine $$$$ CDXL12 18 20 0 0 0 0 0 0 0 0999 V2000 0.3778 -0.6517 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7608 0.0506 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7345 -0.8645 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5749 -0.0506 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9844 -1.2477 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3245 -1.0827 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0801 -0.6517 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4952 -0.6517 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2772 -1.4658 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4416 0.8113 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1176 0.5932 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7930 -1.0827 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0801 0.1623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9844 1.4658 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7983 1.3594 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4952 -0.6517 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7930 0.5932 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4952 0.1623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 5 1 0 0 4 2 2 0 0 5 1 1 0 0 6 1 1 0 0 7 6 1 0 0 8 3 1 0 0 9 3 1 0 0 10 2 1 0 0 11 4 1 0 0 12 7 2 0 0 13 7 1 0 0 14 10 2 0 0 15 14 1 0 0 16 12 1 0 0 17 13 2 0 0 18 17 1 0 0 4 3 1 0 0 15 11 2 0 0 16 18 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 237.339 > CP/8V-053 > C17H19N > 1-Benzyl-3,3-dimethyl-2,3-dihydro-1H-indole $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 0.3572 0.2062 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5007 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2151 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2151 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5007 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2151 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2151 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 2 0 0 5 6 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 6 11 2 0 0 2 5 1 0 0 1 2 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 13 18 2 0 0 1 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 237.339 > SC-3402 > C17H19N > Benzyl-(1-benzyl-allyl)-amine $$$$ CDXL12 18 20 0 0 0 0 0 0 0 0999 V2000 2.1433 -0.1853 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 -1.0103 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -1.4228 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 -1.0103 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 -0.1853 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 0.2272 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.4228 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7144 -1.0103 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7144 -0.1853 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.2272 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -1.4228 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -1.0103 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -0.1853 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 0.2272 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5193 0.6366 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3251 0.4601 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2693 1.4228 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0751 1.2463 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 5 1 0 0 8 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 9 1 0 0 10 15 1 0 0 15 16 1 0 0 15 17 1 0 0 15 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 237.339 > 3-111 > C17H19N > 9-tert-Butyl-9,10-dihydro-acridine $$$$ CDXL12 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7151 0.0015 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7163 -0.8259 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0014 -1.2388 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7150 -0.8254 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7121 0.0051 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0032 0.4142 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4311 -1.2378 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4251 0.4203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1410 0.0105 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8539 0.4257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4297 0.4138 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4297 1.2388 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1441 0.0013 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.8586 0.4138 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1441 -0.8145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8586 -1.2270 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4297 -1.2270 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5 8 1 0 0 8 9 1 0 0 4 5 1 0 0 9 10 1 6 0 9 15 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 1 11 1 0 0 1 2 2 0 0 2 7 1 0 0 3 4 2 0 0 11 12 2 0 0 11 13 1 0 0 13 14 1 0 0 15 16 1 0 0 15 17 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 238.237 > CP-2081 > C12H14O5 > 5-(2-tert-Butoxycarbonylamino-2-carboxy-ethyl)-2-hydroxy-benzoic acid methyl ester $$$$ CDXL12 17 17 0 0 0 0 0 0 0 0999 V2000 0.3573 0.1972 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3573 -0.6150 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3435 0.6325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0580 0.2201 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7724 0.6325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4870 0.2201 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4870 -0.6049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7724 -1.0175 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0580 -0.6049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0580 -1.0451 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0580 -1.8701 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7724 -0.6325 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4870 -1.0451 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0580 0.6325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7724 0.2201 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0580 1.4575 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3435 1.8701 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 3 1 0 0 3 4 1 0 0 1 2 1 0 0 1 14 1 0 0 2 10 1 0 0 4 5 2 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 4 9 1 0 0 10 11 2 0 0 10 12 1 0 0 12 13 1 0 0 14 15 2 0 0 14 16 1 0 0 16 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 238.24 > CP/4V-011 > C11H14N2O4 > dimethyl 1-benzyl-hydrazine-1,2-dicarboxylate $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -0.3575 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3548 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7876 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3575 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0726 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7876 1.6500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4999 0.4126 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3548 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7848 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3548 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7848 2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4999 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3575 -2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4999 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 6 1 0 0 4 1 1 0 0 5 1 1 0 0 6 2 1 0 0 7 3 2 0 0 8 3 1 0 0 9 4 1 0 0 10 5 2 0 0 11 5 1 0 0 12 4 2 0 0 13 10 1 0 0 14 11 2 0 0 15 9 2 0 0 16 12 1 0 0 17 14 1 0 0 18 16 2 0 0 13 17 2 0 0 15 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 238.281 > 7498-88-6 > SC-3505 > C16H14O2 > 4,4-Diphenyl-but-3-enoic acid $$$$ CDXL12 18 20 0 0 0 0 0 0 0 0999 V2000 0.6470 0.3785 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3754 -0.0089 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2321 -0.8213 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4152 -0.9361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0535 -0.1946 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0899 0.4036 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6609 -0.6071 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6609 -1.4321 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3754 -1.8446 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0899 -1.4321 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0899 -0.6071 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3754 -0.1946 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4768 0.4374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2893 0.2941 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8196 0.9261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5374 1.7013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7249 1.8446 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1946 1.2126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 1 5 1 0 0 2 6 2 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 7 12 2 0 0 5 7 1 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 13 18 2 0 0 5 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 238.281 > SC-3502 > C16H14O2 > 5,5-Diphenyl-dihydro-furan-2-one $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 -2.1347 0.3784 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1347 -0.4323 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4323 -0.8648 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7296 -0.4323 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7296 0.3784 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4323 0.8107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0270 -0.8648 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7296 -0.4323 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7296 0.3784 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4323 -0.8648 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1347 -0.4323 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4323 -1.6754 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4323 1.6754 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1 6 2 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 5 9 1 0 0 8 10 1 0 0 1 2 1 0 0 10 11 1 0 0 2 3 2 0 0 10 12 2 0 0 3 4 1 0 0 6 13 1 0 0 4 5 2 0 0 5 6 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 239.065 > CP-1166 > C10H7BrO2 > 1-(4-Bromo-benzofuran-2-yl)-ethanone $$$$ CDXL12 18 18 0 0 0 0 0 0 0 0999 V2000 0.0013 0.4126 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0013 1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7164 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7164 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7164 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7164 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7164 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7164 1.6500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4287 1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1437 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8560 1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4287 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4287 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4287 1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1464 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8560 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1464 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8560 1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 7 1 0 0 4 3 3 0 0 5 1 1 0 0 6 2 1 0 0 7 1 1 0 0 8 2 2 0 0 9 6 2 0 0 10 9 1 0 0 11 10 2 0 0 12 5 1 0 0 13 7 1 0 0 14 12 2 0 0 15 12 1 0 0 16 15 2 0 0 17 14 1 0 0 18 16 1 0 0 18 17 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 239.312 > SC-3412 > C16H17NO > Penta-2,4-dienoic acid benzyl-(1-methyl-prop-2-ynyl)-amide $$$$ CDXL12 18 18 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.0308 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.6184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7174 -1.4431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7146 0.2062 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7174 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7146 -0.6184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4294 0.6184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1440 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.4431 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.8559 0.6184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4266 -1.0308 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1440 -0.6184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5706 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8531 -1.0308 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1440 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8531 0.6184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5706 -0.6184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5706 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 4 1 0 0 3 1 3 0 0 4 6 1 0 0 5 2 1 0 0 6 1 1 0 0 7 5 2 0 0 8 7 1 0 0 9 2 2 0 0 10 8 2 0 0 11 6 1 0 0 12 11 1 0 0 13 10 1 0 0 14 12 2 0 0 15 12 1 0 0 16 15 2 0 0 17 14 1 0 0 18 16 1 0 0 17 18 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 239.312 > SC-3415 > C16H17NO > Hexa-2,4-dienoic acid (1-benzyl-prop-2-ynyl)-amide $$$$ CDXL12 18 18 0 0 0 0 0 0 0 0999 V2000 -0.3603 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3603 1.6500 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.7876 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4999 1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3575 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3575 2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 0.4126 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3575 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0726 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0726 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0726 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7848 -2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0726 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7848 2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4999 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7848 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4999 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 11 1 0 0 4 3 3 0 0 5 1 1 0 0 6 2 1 0 0 7 1 2 0 0 8 5 2 0 0 9 8 1 0 0 10 9 2 0 0 11 2 1 0 0 12 6 1 0 0 13 10 1 0 0 14 12 2 0 0 15 12 1 0 0 16 15 2 0 0 17 14 1 0 0 18 16 1 0 0 17 18 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 239.312 > SC-3404 > C16H17NO > Hexa-2,4-dienoic acid benzyl-prop-2-ynyl-amide $$$$ CDXL12 18 18 0 0 0 0 0 0 0 0999 V2000 0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5005 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2150 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 1.8562 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.6187 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2150 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2150 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2150 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 -1.8562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 2 0 0 5 6 1 0 0 1 7 2 0 0 9 10 1 0 0 10 11 3 0 0 8 9 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 13 18 2 0 0 8 12 1 0 0 1 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 239.312 > SC-3404 > C16H17NO > Hexa-2,4-dienoic acid benzyl-prop-2-ynyl-amide $$$$ CDXL12 18 18 0 0 0 0 0 0 0 0999 V2000 0.0000 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8579 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.8563 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.6187 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8579 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 1.8563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -1.8563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8579 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8579 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 2 0 0 1 6 2 0 0 8 9 1 0 0 9 10 3 0 0 8 11 1 0 0 7 8 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 13 18 2 0 0 7 12 1 0 0 1 7 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 239.312 > SC-3412 > C16H17NO > Penta-2,4-dienoic acid benzyl-(1-methyl-prop-2-ynyl)-amide $$$$ CDXL12 18 18 0 0 0 0 0 0 0 0999 V2000 -0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2150 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.9295 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.2062 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -1.0313 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2150 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9295 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9295 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2150 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 2 0 0 5 6 1 0 0 1 7 2 0 0 9 10 1 0 0 10 11 3 0 0 12 13 1 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 13 18 2 0 0 9 12 1 0 0 8 9 1 0 0 1 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 239.312 > SC-3415 > C16H17NO > Hexa-2,4-dienoic acid (1-benzyl-prop-2-ynyl)-amide $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -0.7943 0.1388 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7943 1.5652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0027 -0.0756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2065 0.8533 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5886 -0.0756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0008 -1.2464 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4095 0.6390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4209 -1.8317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0008 0.6390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7943 -0.6829 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6623 -2.3622 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.3367 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0770 -1.0980 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.5799 2.3622 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5556 1.8840 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0522 -1.9500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 1 1 0 0 6 8 3 0 0 7 3 1 0 0 8 11 1 0 0 9 5 1 0 0 10 1 1 0 0 11 16 1 0 0 12 3 1 0 0 13 10 1 0 0 14 2 1 0 0 15 2 1 0 0 16 13 1 0 0 9 4 1 0 0 7 4 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 239.377 > SC-5108 > C13H21NOS > 3-(2-Hydroxy-7,7-dimethyl-bicyclo[2.2.1]hept-1-ylmethylsulfanyl)-propionitrile $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 2.2274 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5130 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7985 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9419 -1.0313 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0841 -0.2063 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.6304 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3449 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3449 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0594 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7739 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7739 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0594 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2275 -0.0842 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2275 -0.9092 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9419 -0.4967 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6304 1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 1 4 3 0 0 5 6 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 7 12 1 0 0 7 13 1 0 0 10 13 1 0 0 13 14 1 0 0 13 15 1 0 0 8 16 1 0 0 6 7 1 0 0 3 5 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 239.377 > SC-5108 > C13H21NOS > 3-(2-Hydroxy-7,7-dimethyl-bicyclo[2.2.1]hept-1-ylmethylsulfanyl)-propionitrile $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 0.0000 0.2161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7026 -0.2162 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4593 0.2161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4593 1.0268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7026 1.4593 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.0268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7026 1.4593 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4593 1.0268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4593 0.2161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7026 -0.2162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7026 -1.0269 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.4593 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7026 -1.0269 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 1 10 1 0 0 4 5 1 0 0 10 11 1 0 0 5 6 2 0 0 11 12 1 0 0 1 6 1 0 0 12 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 240.14 > CP-1139 > C11H14BrN > 8-(2-Bromo-ethyl)-5,6,7,8-tetrahydro-quinoline $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -1.4328 -0.1957 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4328 -1.0387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7480 -1.4067 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0581 -1.0387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0581 -0.1957 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7480 0.1773 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6777 0.1773 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6886 1.0022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4085 1.4052 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0204 1.4242 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 2.1176 0.9833 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4194 2.2303 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1176 -1.4067 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6777 -1.4067 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 0.7271 -2.2303 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3662 -0.9520 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 9 12 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 2 13 1 0 0 4 14 1 0 0 7 8 1 0 0 5 7 1 0 0 8 9 1 0 0 1 2 2 0 0 8 10 2 0 0 2 3 1 0 0 9 11 1 0 0 3 4 2 0 0 14 15 2 0 0 14 16 1 0 0 M CHG 2 14 1 16 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 240.279 > CP/5V-014 > C10H12N2O3S > Dimethyl-thiocarbamic acid O-(4-methyl-2-nitro-phenyl) ester $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -1.3907 -0.2287 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3907 -0.9961 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7241 -1.4048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0578 -0.9961 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0578 -0.2287 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7241 0.1801 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6588 0.1801 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.6734 1.0051 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3951 1.4050 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0337 1.4301 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1023 0.9799 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4097 2.2298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1023 -1.4048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6588 -1.4048 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 0.6588 -2.2298 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3735 -0.9923 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 9 12 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 7 8 1 0 0 1 6 1 0 0 8 9 1 0 0 2 13 1 0 0 8 10 2 0 0 4 14 1 0 0 9 11 1 0 0 5 7 1 0 0 14 15 2 0 0 14 16 1 0 0 M CHG 2 14 1 16 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 240.279 > CP/5V-015 > C10H12N2O3S > Dimethyl-thiocarbamic acid S-(4-methyl-2-nitro-phenyl) ester $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 0.7250 -1.4500 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -0.0000 -1.0375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7125 1.0375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.2083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7125 0.2125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7125 -1.4500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0125 1.4417 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.4250 1.4500 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7250 -2.2750 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1.4375 -1.0333 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7125 0.2042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4250 -1.0375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4250 -0.2083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1375 1.0375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4208 2.2750 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1375 0.2000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 5 1 0 0 4 2 1 0 0 5 4 1 0 0 6 2 2 0 0 7 3 2 0 0 8 3 1 0 0 9 1 1 0 0 10 1 2 0 0 11 4 2 0 0 12 6 1 0 0 13 12 2 0 0 14 8 1 0 0 15 8 1 0 0 16 13 1 0 0 13 11 1 0 0 M CHG 2 1 1 9 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 240.279 > CP/5V-016 > C10H12N2O3S > Dimethyl-thiocarbamic acid O-(5-methyl-2-nitro-phenyl) ester $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 0.7208 -1.4500 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 0.0041 -1.0375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7083 1.0292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0041 -0.2125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7166 0.2042 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.7167 -1.4500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4208 1.4500 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7208 -2.2750 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1.4334 -1.0375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7167 0.2000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0042 1.4375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4292 -1.0375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4292 -0.2125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1416 1.0375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4208 2.2750 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1416 0.2000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 5 1 0 0 4 2 1 0 0 5 4 1 0 0 6 2 2 0 0 7 3 1 0 0 8 1 1 0 0 9 1 2 0 0 10 4 2 0 0 11 3 2 0 0 12 6 1 0 0 13 12 2 0 0 14 7 1 0 0 15 7 1 0 0 16 13 1 0 0 13 10 1 0 0 M CHG 2 1 1 8 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 240.279 > CP/5V-017 > C10H12N2O3S > Dimethyl-thiocarbamic acid S-(5-methyl-2-nitro-phenyl) ester $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -2.5884 -0.1936 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5884 -1.0883 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8629 -1.4756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1428 -1.0883 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1428 -0.1936 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8629 0.1936 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3626 0.1936 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3628 -0.1936 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0828 0.1936 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8084 -0.1936 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5884 0.1936 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5884 1.0828 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8084 1.4756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0828 1.0828 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3626 1.0828 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3628 -1.0883 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.3084 1.4756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3084 -1.4756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 5 7 1 0 0 7 15 2 0 0 1 2 2 0 0 8 16 1 0 0 12 17 1 0 0 2 18 1 0 0 7 8 1 0 0 2 3 1 0 0 8 9 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 240.297 > 1218-89-9 > CP/3V-066 > C16H16O2 > 2-Hydroxy-1,2-di-p-tolyl-ethanone $$$$ CDXL12 18 20 0 0 0 0 0 0 0 0999 V2000 -1.4079 -0.3721 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4079 -1.1970 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6935 -1.6096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0210 -1.1970 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0210 -0.3721 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6935 0.0404 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8056 -1.4521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2905 -0.7845 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8056 -0.1172 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0605 -2.2366 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1224 0.0404 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1224 -1.6096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0605 0.6674 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8674 0.8388 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1224 1.6235 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5704 2.2366 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7634 2.0650 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5085 1.2805 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 1 0 0 4 5 2 0 0 5 6 1 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 5 1 0 0 7 10 2 0 0 9 13 1 0 0 1 11 1 0 0 2 12 1 0 0 1 2 2 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 13 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 240.297 > SC-3312 > C16H16O2 > 5,6-Dimethyl-3-phenyl-4,7-dihydro-3H-isobenzofuran-1-one $$$$ CDXL12 18 20 0 0 0 0 0 0 0 0999 V2000 0.8056 1.4520 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2906 0.7846 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8056 0.1171 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0210 0.3721 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6935 -0.0404 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4079 0.3721 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4079 1.1971 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6935 1.6096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0210 1.1971 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0606 2.2367 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0606 -0.6674 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8675 -0.8390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1224 -1.6236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5705 -2.2367 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7634 -2.0652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5085 -1.2805 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1224 1.6096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1224 -0.0404 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 1 0 0 4 9 2 0 0 1 9 1 0 0 1 10 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 11 16 2 0 0 3 11 1 0 0 7 17 1 0 0 6 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 240.297 > SC-3312 > C16H16O2 > 5,6-Dimethyl-3-phenyl-4,7-dihydro-3H-isobenzofuran-1-one $$$$ CDXL12 18 20 0 0 0 0 0 0 0 0999 V2000 -1.1559 0.7675 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1600 -0.0575 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3767 -0.3164 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1117 0.3486 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3699 1.0184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5766 0.7679 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5766 -0.0571 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8646 -0.4654 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8646 1.1846 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1111 1.8018 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1257 -1.1023 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.9367 0.3445 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3456 -0.3721 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9266 -1.0812 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3348 -1.7972 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1607 -1.8018 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5766 -1.0844 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1660 -0.3713 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 1 1 0 0 6 7 2 0 0 6 9 1 0 0 7 8 1 0 0 8 2 1 0 0 1 9 1 0 0 5 10 2 0 0 3 11 2 0 0 4 12 1 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 241.285 > 3-075 > C15H15NO2 > 2-Benzyl-3a,4,7,7a-tetrahydro-isoindole-1,3-dione $$$$ CDXL12 18 20 0 0 0 0 0 0 0 0999 V2000 -1.7699 1.6484 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7699 0.8232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0578 0.4149 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0578 2.0651 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3458 1.6484 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3493 0.8232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3596 0.4100 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0764 0.8172 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0799 1.6424 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3666 2.0602 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7886 0.4007 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3549 -0.4150 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3597 -0.8275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0741 -0.4150 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7886 -1.6527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0741 -2.0651 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7886 -0.8275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3597 -1.6527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 6 1 0 0 5 4 1 0 0 5 10 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 5 6 2 0 0 8 11 2 0 0 7 12 1 0 0 12 13 1 0 0 1 2 1 0 0 1 4 1 0 0 13 14 2 0 0 15 16 1 0 0 13 18 1 0 0 14 17 1 0 0 17 15 2 0 0 16 18 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 241.328 > SC-1602 > C16H19NO > 1-Benzyl-3,4,5,6,7,8-hexahydro-1H-quinolin-2-one $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -2.5684 0.1992 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5684 -0.6115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8658 -1.0439 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1091 -0.6115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1091 0.1992 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8658 0.6315 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4065 -1.0439 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2960 -0.6115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2960 0.1992 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0526 -1.0439 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7553 -0.6115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0526 -1.8546 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.8658 1.4421 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1512 1.8546 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.5803 1.8546 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5803 0.0001 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 6 13 1 0 0 2 3 2 0 0 10 12 1 0 0 3 4 1 0 0 4 5 2 0 0 5 6 1 0 0 1 6 2 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 5 9 1 0 0 8 10 1 0 0 1 2 1 0 0 10 11 1 0 0 13 14 2 0 0 13 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 241.671 > CP-1165 > C11H12ClNO3 > 2-(1-Amino-ethyl)-benzofuran-4-carboxylic acid Hydrochloride $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -1.3730 -0.2470 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3742 -1.0743 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6593 -1.4872 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0570 -1.0739 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0541 -0.2433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6611 0.1657 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6674 -2.3095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0924 -1.4803 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -0.6674 0.9946 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0438 1.4124 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3620 1.5614 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9817 2.3095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0924 1.1174 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7575 2.2367 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7582 1.0036 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0338 2.2368 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2 8 1 0 0 6 9 1 0 0 9 10 1 0 0 4 5 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 3 7 1 0 0 3 4 2 0 0 11 12 1 0 0 11 13 1 0 0 11 14 1 0 0 15 11 1 0 0 10 15 1 0 0 10 16 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 241.714 > CP-2033 > C12H16ClNO2 > (3-Chloro-4-methyl-phenyl)-carbamic acid tert-butyl ester $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -1.0687 1.2917 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0687 0.4675 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7822 0.0251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7822 -0.8543 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0687 -1.2359 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3000 -0.8543 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3000 0.0251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3549 1.7036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3589 1.2917 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3549 2.5278 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3556 0.4663 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0685 0.0543 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7831 0.4664 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7805 1.2948 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0671 1.7031 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0687 -2.1153 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -1.7831 -2.5278 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -0.3541 -2.5278 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5 6 1 0 0 11 12 1 0 0 6 7 2 0 0 12 13 2 0 0 2 7 1 0 0 13 14 1 0 0 2 1 1 0 0 14 15 2 0 0 15 9 1 0 0 5 16 1 0 0 1 8 1 0 0 2 3 2 0 0 8 9 1 0 0 3 4 1 0 0 8 10 2 0 0 4 5 2 0 0 9 11 2 0 0 16 17 1 0 0 16 18 2 0 0 M CHG 2 16 1 17 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 242.23 > 3393-96-2 > CP/2V-003 > C13H10N2O3 > N-(4-Nitro-phenyl)-benzamide $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 0.3602 0.4125 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.3602 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 0.8249 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0724 -0.8249 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -1.0724 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0724 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7900 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0724 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7818 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7900 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4995 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7818 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4995 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4995 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 1 2 0 0 5 2 1 0 0 6 3 1 0 0 7 1 1 0 0 8 5 1 0 0 9 6 1 0 0 10 6 2 0 0 11 7 1 0 0 12 8 1 0 0 13 9 2 0 0 14 10 1 0 0 15 14 2 0 0 13 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 242.401 > SC-3314 > C12H18OS2 > (2-Ethanesulfinyl-2-ethylsulfanyl-ethyl)-benzene $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -1.8563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 1.0313 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.0313 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.8563 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 2 0 0 5 6 1 0 0 1 6 2 0 0 7 8 1 0 0 10 11 1 0 0 9 10 1 0 0 8 9 1 0 0 12 13 2 0 0 14 15 1 0 0 12 14 1 0 0 8 12 1 0 0 1 7 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 242.401 > SC-3314 > C12H18OS2 > (2-Ethanesulfinyl-2-ethylsulfanyl-ethyl)-benzene $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -2.1227 0.6278 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1227 -0.2153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3848 -0.5843 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6998 -0.2153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6998 0.6278 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3848 0.9967 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0147 -0.5843 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7231 -0.2153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7231 0.6278 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0147 0.9967 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0147 1.8400 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4082 -0.5843 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4082 -1.4093 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.1227 -0.9967 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.1227 -0.1718 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.3848 -1.4275 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.0993 -1.8400 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 16 1 0 0 4 5 1 0 0 10 11 1 0 0 8 12 1 0 0 5 6 2 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 5 10 1 0 0 12 13 1 0 0 12 14 1 0 0 12 15 1 0 0 16 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 243.182 > 41192-84-1 > CP-1153 > C11H8F3NO2 > 8-Methoxy-2-trifluoromethyl-quinolin-4-ol $$$$ CDXL12 15 11 0 0 0 0 0 0 0 0999 V2000 0.6768 -0.1380 0.0000 Fe 0 0 0 0 0 0 0 2 0 0 0 0 1.0910 0.5840 0.0000 C 0 5 0 0 0 0 0 2 0 0 0 0 1.4997 1.3007 0.0000 O 0 3 0 0 0 0 0 2 0 0 0 0 1.5051 -0.1380 0.0000 C 0 5 0 0 0 0 0 2 0 0 0 0 2.3332 -0.1380 0.0000 O 0 3 0 0 0 0 0 2 0 0 0 0 1.2662 -0.7219 0.0000 C 0 5 0 0 0 0 0 2 0 0 0 0 1.8501 -1.3007 0.0000 O 0 3 0 0 0 0 0 2 0 0 0 0 -1.7334 0.7538 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3332 0.1540 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3332 -0.6477 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7334 -1.2476 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9211 -1.2476 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3265 -0.6477 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3265 0.1540 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9211 0.7538 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 2 3 0 0 5 4 3 0 0 7 6 3 0 0 9 8 1 0 0 10 9 2 0 0 11 10 1 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 8 2 0 0 12 11 2 0 0 M CHG 6 2 -1 3 1 4 -1 5 1 6 -1 7 1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 244.024 > CP/6V-047 > C11H8FeO3 > cyclooctatetraene iron (0) tricarbonyl $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -2.5001 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5001 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7856 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0712 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0712 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7856 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3567 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3577 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3567 1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3577 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0722 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7866 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7866 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0722 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2145 -1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3567 -1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5001 0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.2145 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 7 9 2 0 0 8 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 8 1 0 0 2 15 1 0 0 4 16 1 0 0 13 17 1 0 0 1 2 2 0 0 17 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 244.243 > 3-119 > C14H12O4 > (2,4-Dihydroxy-phenyl)-(3-methoxy-phenyl)-methanone $$$$ CDXL12 17 17 0 0 0 0 0 0 0 0999 V2000 -2.1415 0.5099 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4295 0.0976 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0027 0.0976 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7147 0.5099 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7147 0.5099 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4295 -0.7271 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4295 0.0976 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8561 0.0976 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -2.6747 1.1395 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.6136 1.1395 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.4295 -0.7271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7147 -1.1395 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1415 0.5099 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1415 -1.1395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0027 -0.7271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8561 -0.7271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8561 0.0976 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 4 1 0 0 4 2 1 0 0 5 3 2 0 0 6 2 2 0 0 7 5 1 0 0 8 1 1 0 0 9 1 1 0 0 10 1 1 0 0 11 7 2 0 0 12 11 1 0 0 13 7 1 0 0 14 11 1 0 0 15 12 1 0 0 16 17 1 0 0 17 13 2 0 0 14 16 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 245.198 > SC-3306 > C11H10F3NO2 > 2,2,2-Trifluoro-N-[2-(2-methoxy-phenyl)-vinyl]-acetamide $$$$ CDXL12 17 17 0 0 0 0 0 0 0 0999 V2000 -1.4290 0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 0.8251 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 0.8251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8579 0.8251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8579 0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.8251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8579 -0.8249 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -1.2375 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -2.8579 0.0001 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 1 3 2 0 0 1 4 1 0 0 5 6 2 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 7 12 2 0 0 13 14 1 0 0 8 13 1 0 0 6 7 1 0 0 4 5 1 0 0 2 15 1 0 0 2 16 1 0 0 2 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 245.198 > SC-3306 > C11H10F3NO2 > 2,2,2-Trifluoro-N-[2-(2-methoxy-phenyl)-vinyl]-acetamide $$$$ CDXL12 17 16 0 0 0 0 0 0 0 0999 V2000 -1.7857 -0.4120 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7857 0.4130 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0711 0.8256 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3566 0.4130 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.5001 0.8256 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.5001 1.6506 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7857 2.0632 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0711 -0.8245 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0711 -1.6495 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5001 0.4130 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7857 0.8256 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0711 0.4130 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3566 0.8256 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0710 -2.0632 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3565 -1.6506 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3565 -0.8256 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3574 -0.4120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 1 0 0 4 17 1 0 0 4 13 1 0 0 2 5 1 0 0 5 6 1 0 0 6 7 1 0 0 1 8 1 0 0 8 9 1 0 0 1 2 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 245.401 > SC-4107 > C14H31NO2 > Dibutyl-(2,2-diethoxy-ethyl)-amine $$$$ CDXL12 17 16 0 0 0 0 0 0 0 0999 V2000 0.3572 -1.0313 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 -1.4438 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2150 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.2062 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5005 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2150 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 5 6 1 0 0 4 5 1 0 0 3 4 1 0 0 8 9 1 0 0 7 8 1 0 0 3 7 1 0 0 1 2 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 1 10 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 1 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 245.401 > SC-4107 > C14H31NO2 > Dibutyl-(2,2-diethoxy-ethyl)-amine $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 0.6513 0.0976 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.3687 0.5090 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6408 -0.7252 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0712 0.5195 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0607 1.3423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3687 1.3423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5564 -1.5005 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6513 1.7591 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1788 -1.9648 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6513 2.5819 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1187 -1.0944 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4953 -0.8043 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1715 -1.8066 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7832 0.0976 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7832 1.7538 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2611 -2.5819 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4953 1.3423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4953 0.5090 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 4 1 0 0 6 2 2 0 0 7 3 1 0 0 8 5 1 0 0 9 7 2 0 0 10 8 2 0 0 11 3 1 0 0 12 3 1 0 0 13 7 1 0 0 14 4 2 0 0 15 5 2 0 0 16 13 1 0 0 17 18 2 0 0 18 14 1 0 0 8 6 1 0 0 17 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 246.262 > CP/10V-101 > C13H14N2O3 > 2-Methyl-2-(4-oxo-4H-cinnolin-1-yl)-propionic acid methyl ester $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 0.3644 -0.3891 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4523 -0.2433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1727 -0.5320 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2608 -0.1031 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0719 0.0398 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9894 -0.6724 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0719 -0.7850 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7062 -1.4476 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7914 0.8153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9894 0.1526 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7043 -1.0847 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8858 -0.1031 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7043 0.5650 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4165 -0.6724 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.4165 0.5320 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3248 1.4476 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4165 0.1526 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1332 1.3074 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 3 0 0 4 2 3 0 0 5 4 1 0 0 6 3 1 0 0 7 5 1 0 0 8 6 1 0 0 9 5 1 0 0 10 6 1 0 0 11 6 1 0 0 12 5 1 0 0 13 10 1 0 0 14 11 1 0 0 15 12 1 0 0 16 9 1 0 0 17 14 1 0 0 18 15 1 0 0 13 17 1 0 0 16 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 246.345 > SC-7024 > C16H22O2 > 1,4 Bis(1-hydroxycyclohexyl) buta-1,3 diyne $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 -2.1439 -1.4466 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4300 -1.0333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8579 -1.0333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7161 -1.4466 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8579 -0.2067 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0021 -1.0333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1439 0.2067 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4257 -1.0333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7119 -1.4466 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4300 -0.2067 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1439 1.0333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1439 -1.4466 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4257 -0.2067 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1439 0.2067 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7161 0.2067 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4300 1.4466 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8579 -1.0333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8579 -0.2067 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7161 1.0333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 2 1 0 0 5 3 2 0 0 6 4 2 0 0 7 5 1 0 0 8 9 1 0 0 9 6 1 0 0 10 7 1 0 0 11 7 2 0 0 12 8 2 0 0 13 8 1 0 0 14 13 2 0 0 15 10 2 0 0 16 11 1 0 0 17 12 1 0 0 18 14 1 0 0 19 16 2 0 0 15 19 1 0 0 17 18 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 246.346 > SC-20-04 > C19H18 > 1,7-Diphenyl Heptatriene $$$$ CDXL12 18 18 0 0 0 0 0 0 0 0999 V2000 -0.3708 0.4326 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1231 0.0940 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3708 1.0990 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2473 0.0350 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1231 -0.7282 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0211 0.4648 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2257 -0.8518 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8325 -1.1313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4299 -1.1313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0372 1.3516 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9835 -1.3086 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8111 1.7762 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9566 -2.1953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8379 2.6629 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7090 -2.6629 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4299 -1.9481 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8379 -1.9374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1393 -2.3566 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 2 0 0 4 1 1 0 0 5 2 1 0 0 6 4 1 0 0 7 4 1 0 0 8 5 2 0 0 9 5 1 0 0 10 6 1 0 0 11 7 1 0 0 12 10 1 0 0 13 11 1 0 0 14 12 1 0 0 15 13 1 0 0 16 9 2 0 0 17 8 1 0 0 18 16 1 0 0 18 17 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 247.376 > CP/9V-026 > C16H25NO > 2-Butyl-hexanoic acid phenylamide $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -1.7814 0.4084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -0.4190 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0677 -0.8319 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3513 -0.4185 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3541 0.4120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0695 0.8211 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0758 -1.6542 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.3575 0.8292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0700 0.4167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 0.8333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0658 -0.4083 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.3533 1.6542 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 6 1 1 0 0 1 2 2 0 0 3 7 1 0 0 3 4 2 0 0 5 8 1 0 0 8 9 1 0 0 4 5 1 0 0 9 10 1 0 0 2 3 1 0 0 9 11 1 0 0 5 6 2 0 0 8 12 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 247.516 > 34911-51-8 > CP-2032 > C9H8BrClO > 2-Bromo-1-(3-chloro-phenyl)-propan-1-one $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -0.7087 0.4189 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7140 -0.4043 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0049 -0.8187 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7101 -0.4110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7114 0.4154 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0016 0.8260 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1378 0.4189 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1390 -0.4085 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4242 -0.8213 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4260 0.8317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4212 -1.6463 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4231 -0.8260 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4202 -1.6510 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.1390 -0.4160 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 0.8377 -1.4073 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 0.0034 1.6510 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 7 8 1 0 0 8 9 2 0 0 9 2 1 0 0 1 10 1 0 0 10 7 2 0 0 9 11 1 0 0 4 12 1 0 0 12 13 1 0 0 12 14 1 0 0 12 15 1 0 0 6 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 247.601 > 1-373 > C10H5ClF3NO > 4-Chloro-2-trifluoromethyl-quinolin-8-ol $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 -0.7651 1.3188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6033 1.3188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9943 0.5923 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6033 -0.0782 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7651 -0.0782 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3739 0.5923 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4856 -0.8606 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2966 -1.0841 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.9673 -0.6371 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0232 0.2011 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4083 0.7599 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6378 -1.0841 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3643 -0.7488 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4201 0.0894 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7495 0.5363 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2352 1.4194 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 0.9673 -1.4194 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 -3.2451 -0.1222 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8326 0.5923 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2451 -0.0001 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 6 11 1 0 0 5 6 1 0 0 1 6 1 0 0 1 2 1 0 0 9 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 10 15 1 0 0 2 3 1 0 0 6 16 1 1 0 3 4 1 0 0 9 17 1 1 0 3 19 1 0 0 4 5 1 0 0 5 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 18 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 247.635 > CP1105 > C15H2ClNO > 8-Ethyl-dodecahydro-11-oxa-9a-aza-dibenzo[a,d]cycloheptene Hydrochloride $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8069 1.4099 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6076 1.4099 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0653 0.6663 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6076 -0.0772 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8069 -0.0772 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3493 0.6663 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4637 -0.8209 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2800 -1.0497 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.9664 -0.5920 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0235 0.2087 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4516 0.7808 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6528 -1.0497 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3963 -0.7065 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5108 0.0944 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8244 0.6092 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2056 1.4500 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 0.9664 -1.4500 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 -3.3358 -0.0481 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9233 0.6663 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3358 0.0001 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 6 11 1 0 0 5 6 1 0 0 1 6 1 0 0 1 2 1 0 0 9 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 10 15 1 0 0 2 3 1 0 0 3 4 1 0 0 9 17 1 1 0 6 16 1 6 0 3 19 1 0 0 4 5 1 0 0 5 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 18 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 247.635 > CP-1106 > C15H2ClNO > 8-Ethyl-dodecahydro-11-oxa-9a-aza-dibenzo[a,d]cycloheptene Hydrochloride $$$$ CDXL12 18 20 0 0 0 0 0 0 0 0999 V2000 -2.1560 0.4153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1560 -0.3954 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4534 -0.8278 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6967 -0.3954 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6967 0.4153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4534 0.8477 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0059 -0.8278 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7086 -0.3954 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7086 0.4153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4652 -0.8278 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1678 -0.3954 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8707 -1.3683 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2489 -2.1249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0596 -2.0168 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1678 -1.2061 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4534 1.7124 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7389 2.1249 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1678 2.1249 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 10 11 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 2 0 0 5 6 1 0 0 10 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 10 15 1 0 0 6 16 1 0 0 1 6 2 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 5 9 1 0 0 8 10 1 0 0 1 2 1 0 0 16 17 2 0 0 16 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 248.231 > CP-1168 > C13H12O5 > 2-(2-Methyl-[1,3]dioxolan-2-yl)-benzofuran-4-carboxylic acid $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -1.0511 -0.3071 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0511 -1.1321 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3391 -1.5405 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3729 -1.1321 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3729 -0.3071 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2974 0.0678 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.2936 2.0896 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5427 2.1609 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0559 2.4763 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0717 2.7818 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2757 0.8872 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4492 1.2826 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9806 1.3172 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3414 -2.3693 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0559 -2.7818 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.3731 -2.7818 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 7 8 1 0 0 7 9 1 0 0 7 10 1 0 0 12 7 1 0 0 11 12 1 0 0 11 13 2 0 0 6 11 1 0 0 1 2 1 0 0 1 6 1 0 0 14 15 1 0 0 14 16 2 0 0 3 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 248.707 > CP-2071 > C10H17ClN2O3 > 4-Chlorocarbonyl-piperazine-1-carboxylic acid tert-butyl ester $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 0.3536 -0.8338 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0653 -1.2451 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0640 -2.0650 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3517 -2.4749 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3605 -2.0585 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3556 -1.2400 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7793 1.2309 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7804 0.4031 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0653 -0.0100 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3485 0.4036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3513 1.2345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0671 1.6438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3606 -0.0073 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0655 -0.8354 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.7804 -0.8331 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 0.3618 1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0764 1.2374 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3618 2.4749 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 9 10 2 0 0 2 3 1 0 0 10 11 1 0 0 5 6 2 0 0 11 12 2 0 0 12 7 1 0 0 6 1 1 0 0 10 13 1 0 0 13 1 1 0 0 1 2 2 0 0 9 14 1 0 0 3 4 2 0 0 2 15 1 0 0 11 16 1 0 0 7 8 2 0 0 8 9 1 0 0 16 17 1 0 0 16 18 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 249.213 > CP-2048 > C13H9F2NO2 > 3-Fluoro-2-(2-fluoro-phenylamino)-benzoic acid $$$$ CDXL12 19 22 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.0508 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5933 -0.5960 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5933 0.5425 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.1920 -0.0508 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5933 0.7564 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5933 -0.7564 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2989 -0.3822 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2989 0.3234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0044 -0.0508 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.1893 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1920 -1.1893 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5933 1.5742 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5933 -1.6223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0044 -0.7564 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0044 0.7564 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2989 -2.0017 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2989 2.0017 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0044 1.5742 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0044 -1.6223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 1 0 0 5 1 1 0 0 6 1 1 0 0 7 6 1 0 0 8 5 2 0 0 9 4 2 0 0 10 2 1 0 0 11 2 1 0 0 12 5 1 0 0 13 6 2 0 0 14 7 2 0 0 15 8 1 0 0 16 13 1 0 0 17 12 2 0 0 18 17 1 0 0 19 16 2 0 0 7 8 1 0 0 4 2 1 0 0 19 14 1 0 0 15 18 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 249.307 > CP/8V-003 > C17H15NO > spiro[3,3-Dimethyl-azetidin-2-one-4,9'-fluorene] $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 0.7165 1.2353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4018 0.8663 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.0870 1.2353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0870 2.0788 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4018 2.4477 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7165 2.0788 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0214 2.4477 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7068 2.0788 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7068 1.2353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0214 0.8663 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0214 0.0230 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7594 -0.3461 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4479 0.1085 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.0870 1.3865 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3985 0.9320 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8087 -1.1697 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1696 -2.4477 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1202 -1.6241 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 11 12 1 0 0 5 6 2 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 1 10 1 0 0 4 5 1 0 0 10 11 1 0 0 12 13 1 0 0 12 16 1 0 0 13 15 1 0 0 14 15 1 0 0 16 18 1 0 0 17 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 249.349 > CP-1142 > C15H23NO2 > 8-(2,2-Diethoxy-ethyl)-5,6,7,8-tetrahydro-quinoline $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -0.7077 -1.6458 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7088 -2.4707 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0039 -2.8824 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7181 -2.4703 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7153 -1.6421 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0021 -1.2342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0042 -0.4078 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7103 0.0095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7060 0.8322 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0110 1.2439 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7253 0.8266 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7227 -0.0024 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4249 -1.2263 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.4249 -1.2303 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -0.0167 2.0681 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0207 2.8824 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 3 4 2 0 0 4 5 1 0 0 2 3 1 0 0 5 6 2 0 0 7 12 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 6 1 1 0 0 5 13 1 0 0 1 2 2 0 0 1 14 1 0 0 6 7 1 0 0 10 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 249.688 > CP-1208 > C10H14ClF2N3 > 3',5'-Difluoro-3,4,5,6-tetrahydro-2H-[1,4']bipyridinyl-4-ylamine Hydrochloride $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -0.7142 0.6167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7153 -0.2106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0006 -0.6234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0024 1.0295 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7130 0.6203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7118 -0.2080 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4248 -0.6210 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 -0.2101 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1445 0.6183 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4271 1.0359 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4271 1.8608 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4224 -1.4460 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0011 -1.4484 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7156 -1.8608 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4301 -0.6225 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1445 -0.2100 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4287 1.0290 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1431 0.6165 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 6 2 0 0 1 2 2 0 0 5 4 2 0 0 4 1 1 0 0 5 10 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 1 0 0 2 15 1 0 0 3 13 1 0 0 1 17 1 0 0 5 6 1 0 0 10 11 2 0 0 7 12 1 0 0 2 3 1 0 0 13 14 1 0 0 15 16 1 0 0 17 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 250.247 > SC-1002 > C13H14O5 > 2-(5,6,7-Trimethoxy-1-oxo-1H-isochromen-4-yl)-acetamide $$$$ CDXL12 18 18 0 0 0 0 0 0 0 0999 V2000 -0.9521 -0.1237 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1585 -0.1237 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3646 -0.8382 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1896 -0.8382 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6021 -1.5527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1896 -2.2671 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3646 -2.2671 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9521 -1.5527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4250 -0.7071 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2116 -1.5040 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2219 -0.4934 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.6021 -0.8633 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8053 -1.0768 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4250 0.4595 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2219 0.2458 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2116 1.2564 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7986 2.2671 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5852 1.4702 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 14 1 0 0 2 9 1 0 0 1 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 7 1 0 0 7 8 2 0 0 3 8 1 0 0 9 10 2 0 0 9 11 1 0 0 11 13 1 0 0 12 13 1 0 0 14 15 2 0 0 14 16 1 0 0 16 18 1 0 0 17 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 250.29 > 607-81-8 > CP/2V-025 > C14H18O4 > 2-Benzyl-malonic acid diethyl ester $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -2.0125 0.3981 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0125 0.4092 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1274 -0.0418 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3111 -0.0361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4482 -0.0361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2032 -0.0361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2610 0.8434 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3111 0.7766 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.7140 0.8434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0125 -0.4704 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7140 0.7766 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0125 -0.3925 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.4155 0.3981 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7140 -0.8434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7140 -0.8267 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4155 0.4092 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4155 -0.3925 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.4155 -0.4704 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 6 2 0 0 4 1 1 0 0 5 4 2 0 0 6 5 1 0 0 7 2 1 0 0 8 1 1 0 0 9 2 1 0 0 10 1 1 0 0 11 1 1 0 0 12 2 1 0 0 13 11 1 0 0 14 10 1 0 0 15 12 1 0 0 16 9 1 0 0 17 15 1 0 0 18 13 1 0 0 14 18 1 0 0 16 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 250.376 > CP/2V-006 > C16H26O2 > 1,1'-buta-1,3-diene-1,4-diyldicyclohexanol $$$$ CDXL12 19 21 0 0 0 0 0 0 0 0999 V2000 -0.0083 0.3097 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7191 -0.1143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7150 -0.1143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7233 -0.9457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7150 -0.9374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0083 -1.3573 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6776 0.7711 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7316 0.6963 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4342 0.2972 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4260 0.2972 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4260 -1.3490 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4342 -1.3490 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2597 1.3573 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0915 1.3573 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4717 0.5591 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1451 -0.1143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1368 -0.1101 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1451 -0.9374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1451 -0.9374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 3 2 0 0 6 5 1 0 0 7 1 1 0 0 8 1 1 0 0 9 2 2 0 0 10 3 1 0 0 11 5 1 0 0 12 4 2 0 0 13 7 1 0 0 14 7 1 0 0 15 7 1 0 0 16 9 1 0 0 17 10 2 0 0 18 17 1 0 0 19 16 2 0 0 4 6 1 0 0 11 18 2 0 0 12 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 250.378 > SC-7002 > C19H22 > 9-tert-Butyl-9-methyl-9,10-dihydro-anthracene $$$$ CDXL12 10 9 0 0 0 0 0 0 0 0999 V2000 -0.9305 0.2064 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9317 -0.6209 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2169 -1.0338 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 0.4995 -0.6204 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4966 0.2100 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2187 0.6191 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2211 1.4441 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4920 1.8588 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2171 -1.8588 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9317 -0.9977 0.0000 I 0 5 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 7 8 1 0 0 3 9 1 0 0 M CHG 2 3 1 10 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 251.065 > 3-003 > C7H10INO > 4-Hydroxymethyl-1-methyl-pyridinium; iodide $$$$ CDXL12 19 21 0 0 0 0 0 0 0 0999 V2000 0.4285 -0.9806 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3760 -0.9806 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4285 -0.1288 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3760 -0.1288 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0120 -1.5746 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0120 0.3970 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9543 0.3970 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5810 -1.7797 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1751 -1.2014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8060 0.1866 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7965 1.1961 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7492 1.1961 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7587 0.1866 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3423 0.7755 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3423 0.7755 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3328 1.7797 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3328 1.7797 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1267 1.5746 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1319 1.5746 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 1 0 0 5 1 2 0 0 6 3 1 0 0 7 4 1 0 0 8 2 1 0 0 9 2 1 0 0 10 6 2 0 0 11 6 1 0 0 12 7 2 0 0 13 7 1 0 0 14 13 2 0 0 15 10 1 0 0 16 11 2 0 0 17 12 1 0 0 18 14 1 0 0 19 16 1 0 0 2 4 1 0 0 19 15 2 0 0 18 17 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 251.323 > CP/8V-017 > C17H17NO > 3,3-Dimethyl-1,4-diphenyl-azetidin-2-one $$$$ CDXL12 19 21 0 0 0 0 0 0 0 0999 V2000 0.4176 -0.5762 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.2964 -0.9894 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5052 0.2505 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1773 -0.9019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7285 -0.2881 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3068 0.4176 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2964 -1.8162 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0103 -0.5762 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0459 0.8643 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3089 0.3006 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4425 -0.7015 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5698 1.2024 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0103 0.2505 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7285 -0.9894 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2046 1.6408 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0187 1.8162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7285 0.6639 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4425 -0.5762 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4425 0.2505 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 4 1 0 0 6 3 2 0 0 7 2 2 0 0 8 2 1 0 0 9 3 1 0 0 10 5 1 0 0 11 5 1 0 0 12 6 1 0 0 13 8 1 0 0 14 8 2 0 0 15 9 2 0 0 16 15 1 0 0 17 13 2 0 0 18 14 1 0 0 19 18 2 0 0 6 5 1 0 0 16 12 2 0 0 19 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 251.323 > CP/8V-033 > C17H17NO > (3,3-Dimethyl-2,3-dihydro-indol-1-yl)-phenyl-methanone $$$$ CDXL12 18 18 0 0 0 0 0 0 0 0999 V2000 -2.4984 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7834 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0711 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7834 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0739 1.0313 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7889 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0711 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3561 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3561 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7889 -1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5012 0.2063 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0739 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3561 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2162 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0860 -0.9213 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9110 0.5060 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2162 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5012 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 2 2 0 0 5 13 1 0 0 6 12 1 0 0 7 4 1 0 0 8 3 2 0 0 9 7 2 0 0 10 6 1 0 0 11 6 1 0 0 12 5 1 0 0 13 9 1 0 0 14 1 1 0 0 15 1 1 0 0 16 1 1 0 0 17 11 1 0 0 18 10 1 0 0 8 9 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 251.364 > SC-4105 > C15H25NO2 > (4-tert-Butyl-benzyl)-(2,2-dimethoxy-ethyl)-amine $$$$ CDXL12 18 18 0 0 0 0 0 0 0 0999 V2000 0.7144 -0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8578 -1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.5723 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 -0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8578 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8578 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5723 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8578 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5723 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 4 5 1 0 0 3 4 1 0 0 6 7 1 0 0 3 6 1 0 0 1 2 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 9 14 2 0 0 15 16 1 0 0 15 18 1 0 0 15 17 1 0 0 12 15 1 0 0 1 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 251.364 > SC-4105 > C15H25NO2 > (4-tert-Butyl-benzyl)-(2,2-dimethoxy-ethyl)-amine $$$$ CDXL12 19 21 0 0 0 0 0 0 0 0999 V2000 -2.1341 -0.2788 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1341 -1.0909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4333 -1.5263 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7326 -1.0909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7326 -0.2788 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4333 0.1566 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0265 -1.5263 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7273 -1.0909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7273 -0.2788 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0265 0.1566 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4333 -1.5263 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1341 -1.0909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1341 -0.2788 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4333 0.1566 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5680 0.7511 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2858 1.5263 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3897 0.6792 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3739 0.5749 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5680 0.7511 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 8 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 10 15 1 0 0 10 19 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 15 16 1 0 0 15 17 1 0 0 18 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 251.366 > CP/4V-038 > C18H21N > 9-Ethyl-9-isopropyl-9,10-dihydro-acridine $$$$ CDXL12 19 21 0 0 0 0 0 0 0 0999 V2000 -2.1341 -0.2756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1341 -1.0876 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4333 -1.5230 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7326 -1.0876 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7326 -0.2756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4333 0.1598 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0319 -1.5230 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7273 -1.0876 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7273 -0.2756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0319 0.1598 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4333 -1.5230 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1341 -1.0876 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1341 -0.2756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4333 0.1598 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5680 0.7544 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5680 0.7544 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2685 1.5230 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0796 1.4014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3897 0.6825 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 5 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 8 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 10 16 1 0 0 1 2 2 0 0 10 15 1 0 0 2 3 1 0 0 16 17 1 0 0 16 18 1 0 0 16 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 251.366 > CP/4V-042 > C18H21N > 9-tert-Butyl-9-methyl-9,10-dihydro-acridine $$$$ CDXL12 19 21 0 0 0 0 0 0 0 0999 V2000 -1.7565 0.6711 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7565 -0.1540 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0422 -0.5664 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3277 -0.1540 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3277 0.6711 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0422 1.0835 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4569 -0.4089 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.9418 0.2585 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4569 0.9260 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7118 -1.1935 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5367 -1.1772 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9394 -1.8973 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7644 -1.9085 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1866 -1.1997 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7839 -0.4797 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9589 -0.4685 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4722 1.0835 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -2.4722 1.9085 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.1866 0.6711 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 1 17 1 0 0 7 10 1 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 11 1 0 0 1 2 2 0 0 2 3 1 0 0 17 18 2 0 0 17 19 1 0 0 M CHG 2 17 1 19 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 252.268 > 1-212 > C15H12N2O2 > 1-Benzyl-5-nitro-1H-indole $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7149 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4271 1.6498 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7177 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7149 1.2374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4271 2.4748 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1447 1.2374 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7177 1.2374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4271 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7177 -1.2374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7149 -1.2374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1447 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7177 -2.0623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7149 -2.0623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1447 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4271 1.6498 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -2.4748 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1447 1.2374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 6 1 0 0 4 1 1 0 0 5 1 1 0 0 6 2 1 0 0 7 3 2 0 0 8 3 1 0 0 9 5 1 0 0 10 5 2 0 0 11 4 2 0 0 12 4 1 0 0 13 8 1 0 0 14 11 1 0 0 15 12 2 0 0 16 10 1 0 0 17 9 2 0 0 18 15 1 0 0 19 16 2 0 0 17 19 1 0 0 14 18 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 252.308 > SC-3116 > C17H16O2 > 4,4-Diphenyl-but-3-enoic acid methyl ester $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0063 0.6208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0063 -0.2042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7062 1.0375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7188 -0.6167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.6125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7020 1.8625 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4187 0.6250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7230 1.0333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4313 -0.2042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7188 -1.4500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.4375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4187 -0.1917 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1313 1.0458 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4313 -1.8625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4270 -1.8417 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1313 -0.6000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1437 -0.6250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1437 -1.4500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1437 -1.4292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 2 1 0 0 5 2 1 0 0 6 3 2 0 0 7 3 1 0 0 8 1 1 0 0 9 4 2 0 0 10 4 1 0 0 11 5 2 0 0 12 5 1 0 0 13 7 1 0 0 14 10 2 0 0 15 11 1 0 0 16 12 2 0 0 17 9 1 0 0 18 14 1 0 0 19 16 1 0 0 15 19 2 0 0 17 18 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 252.308 > SC-3102 > C17H16O2 > 2-Methyl-3,3-diphenyl-acrylic acid methyl ester $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 -0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 1 4 2 0 0 1 5 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 6 11 2 0 0 3 6 1 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 12 17 2 0 0 3 12 1 0 0 2 18 1 0 0 5 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 252.308 > SC-3102 > C17H16O2 > 2-Methyl-3,3-diphenyl-acrylic acid methyl ester $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 1.4290 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -1.6499 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 -0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 2.0624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8578 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8578 -1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -2.0624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8578 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 2 0 0 1 5 2 0 0 1 6 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 7 12 2 0 0 4 7 1 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 13 18 2 0 0 4 13 1 0 0 6 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 252.308 > SC-3116 > C17H16O2 > 4,4-Diphenyl-but-3-enoic acid methyl ester $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 1.1409 -0.2905 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1409 -1.1046 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8425 -1.5386 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5497 -1.1046 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5497 -0.2905 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8425 0.1433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4339 0.1433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4339 0.1433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1409 -0.2905 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8425 0.1433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6032 -0.2905 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6032 -1.1046 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8425 -1.5386 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1409 -1.1046 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8142 0.8504 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.3103 -1.5386 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3103 -1.5386 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8141 0.8504 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3593 1.5386 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 7 18 2 0 0 1 7 1 0 0 8 15 2 0 0 1 2 2 0 0 4 16 1 0 0 7 8 1 0 0 12 17 1 0 0 2 3 1 0 0 8 9 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 9 10 2 0 0 18 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 252.311 > CP/3V-041 > C16H16N2O > 2-Hydrazino-1,2-di-p-tolyl-ethanone $$$$ CDXL12 19 21 0 0 0 0 0 0 0 0999 V2000 -0.4149 -0.1580 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4100 -0.1580 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4191 -0.9830 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4058 -0.9830 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9877 -1.5679 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4233 -1.8080 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1358 -1.3914 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9968 0.4268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7812 1.2231 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1606 1.5965 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3761 0.8001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3631 1.8080 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7942 0.2153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9948 0.4238 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7912 0.2082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1646 1.5876 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3682 1.8031 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3761 0.7901 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7833 1.2212 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 5 2 0 0 1 3 1 0 0 3 6 1 0 0 1 2 1 0 0 3 7 1 0 0 2 4 1 0 0 3 4 1 0 0 2 14 1 0 0 1 8 1 0 0 8 9 2 0 0 10 11 1 0 0 8 13 1 0 0 9 12 1 0 0 12 10 2 0 0 11 13 2 0 0 16 17 1 0 0 14 19 1 0 0 15 18 1 0 0 18 16 2 0 0 17 19 2 0 0 14 15 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 252.311 > CP/4V-009 > C16H16N2O > 4,4-Dimethyl-1,2-diphenyl-[1,2]diazetidin-3-one $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 0.0669 1.0469 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0627 0.2219 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8461 -0.0370 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.3344 0.6280 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8528 1.2978 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3594 1.0473 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3605 0.2199 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6457 -0.1928 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6475 1.4601 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2503 -0.7485 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8328 -1.4601 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0739 1.4596 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.0753 -0.7542 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.0753 -0.1919 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 7 8 1 0 0 8 2 2 0 0 3 4 1 0 0 1 9 2 0 0 9 6 1 0 0 4 5 2 0 0 3 10 1 0 0 5 1 1 0 0 10 11 1 0 0 1 2 1 0 0 6 12 1 0 0 10 13 2 0 0 6 7 2 0 0 7 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 253.095 > CP-2068 > C10H9BrN2O > 1-(5-Amino-6-bromo-indol-1-yl)-ethanone $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 0.0669 1.0469 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0627 0.2219 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8461 -0.0370 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.3344 0.6280 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8528 1.2978 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3594 1.0473 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3605 0.2199 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6457 -0.1928 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6475 1.4601 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2503 -0.7485 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8328 -1.4601 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0739 1.4596 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0753 -0.7542 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.0753 -0.1919 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 7 8 1 0 0 8 2 2 0 0 3 4 1 0 0 1 9 2 0 0 9 6 1 0 0 4 5 2 0 0 3 10 1 0 0 5 1 1 0 0 10 11 1 0 0 1 2 1 0 0 6 12 1 0 0 10 13 2 0 0 6 7 2 0 0 7 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 254.08 > CP-2069 > C10H8BrNO2 > 1-(6-Bromo-5-hydroxy-indol-1-yl)-ethanone $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 -1.2793 1.0310 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2804 0.2040 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5660 -0.2086 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5678 1.4435 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9948 -0.2077 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -1.9934 1.4430 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.1473 1.0346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1475 0.2086 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9332 -0.0465 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4186 0.6220 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9328 1.2900 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1882 -0.8306 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6366 -1.4435 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9948 -1.0018 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 3 8 2 0 0 1 2 2 0 0 7 4 2 0 0 4 1 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 7 1 0 0 2 5 1 0 0 9 12 1 0 0 2 3 1 0 0 12 13 1 0 0 1 6 1 0 0 12 14 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 254.123 > CP-2059 > C11H12BrNO > 1-(5-Amino-6-bromo-indan-1-yl)-ethanone $$$$ CDXL12 19 21 0 0 0 0 0 0 0 0999 V2000 0.4062 0.3604 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0021 -0.3604 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4188 0.3604 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1229 0.7771 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7104 -0.7646 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7146 -0.7771 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8355 0.3646 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1187 1.6021 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4187 -0.3521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4313 -0.3646 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7146 -1.6021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7104 -1.5896 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8312 2.0146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1437 -0.7771 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4230 -2.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1354 -0.7521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4313 -2.0146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1437 -1.6021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1437 -1.5854 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 2 1 0 0 6 2 1 0 0 7 4 2 0 0 8 4 1 0 0 9 5 1 0 0 10 6 2 0 0 11 6 1 0 0 12 5 2 0 0 13 8 1 0 0 14 10 1 0 0 15 12 1 0 0 16 9 2 0 0 17 11 2 0 0 18 17 1 0 0 19 15 2 0 0 2 3 1 0 0 14 18 2 0 0 16 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 254.281 > SC-3110 > C16H14O3 > 3,3-Diphenyl-oxirane-2-carboxylic acid methyl ester $$$$ CDXL12 19 21 0 0 0 0 0 0 0 0999 V2000 0.9497 0.3249 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8065 -0.4876 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1745 0.0427 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0887 -1.2628 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5584 -1.8947 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.9010 -1.4061 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7543 -0.4935 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7543 -1.3186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4688 -1.7311 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1832 -1.3186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1832 -0.4935 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4688 -0.0811 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5839 0.8011 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3808 0.5875 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9641 1.1709 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7506 1.9677 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9537 2.1812 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3703 1.5980 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1832 -2.1812 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 1 3 1 0 0 4 5 2 0 0 4 6 1 0 0 2 4 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 7 12 2 0 0 3 7 1 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 13 18 2 0 0 3 13 1 0 0 6 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 254.281 > SC-3110 > C16H14O3 > 3,3-Diphenyl-oxirane-2-carboxylic acid methyl ester $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -2.0509 0.0954 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3125 0.3031 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5141 0.0954 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0767 0.8392 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.6846 0.8392 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8749 1.0580 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3125 1.7470 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6126 1.2110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5633 1.9658 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3617 0.8392 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0509 1.2110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3617 -0.0140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5141 -0.7084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1977 -1.1406 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5141 -1.5125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2407 -1.1406 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2407 -1.9658 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.9551 -0.7281 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 13 14 1 0 0 6 7 1 0 0 13 15 1 0 0 13 16 1 0 0 2 7 1 0 0 3 4 1 0 0 4 8 1 0 0 8 9 2 0 0 1 5 1 0 0 8 10 1 0 0 2 3 1 0 0 10 11 1 0 0 6 5 1 1 0 10 12 1 0 0 4 6 1 0 0 3 13 1 0 0 2 1 1 6 0 16 17 2 0 0 16 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 254.325 > CP/4V-007 > C13H22N2O3 > 2-(3-Isobutyryl-2,3-diaza-bicyclo[2.2.1]hept-2-yl)-2-methyl-propionic acid $$$$ CDXL12 17 17 0 0 0 0 0 0 0 0999 V2000 -0.4128 -1.0299 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4104 -0.2049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8344 -0.2007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8369 -1.0257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1219 -1.4445 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -3.2637 -0.2069 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2648 -1.0343 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5500 -1.4472 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5518 0.2058 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3003 0.2097 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0128 -0.2028 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0128 -1.0236 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7253 0.2097 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4398 -0.2028 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7253 1.0347 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0108 1.4472 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2648 0.0000 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 3 4 1 0 0 7 8 1 0 0 8 4 2 0 0 4 5 1 0 0 3 9 2 0 0 9 6 1 0 0 5 1 1 0 0 2 10 1 0 0 2 3 1 0 0 10 11 1 0 0 11 13 1 0 0 1 2 2 0 0 11 12 1 0 0 6 7 2 0 0 13 14 2 0 0 13 15 1 0 0 15 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 254.713 > 5619-09-0 > SC-2401 > C12H15ClN2O2 > 2-(1H-Indol-3-yl)-1-methoxycarbonyl-ethyl-ammonium; chloride $$$$ CDXL12 18 18 0 0 0 0 0 0 0 0999 V2000 -1.2173 1.0269 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9198 0.5945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9198 -0.2162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2173 -0.6486 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5146 -0.2162 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.5146 0.5945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2961 0.8107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1068 0.5945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1068 -0.2162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8092 -0.6486 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5659 -0.2162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5659 0.5945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8092 1.0269 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1068 -1.0269 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 0.4041 -0.6486 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -3.3909 -0.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6764 -0.6486 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3909 0.0000 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 1 6 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 8 13 1 0 0 9 15 1 6 0 3 17 1 0 0 9 14 1 1 0 6 7 1 0 0 1 2 2 0 0 7 8 1 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 16 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 254.799 > CP-1137 > C14H23ClN2 > 2-(5-Ethyl-pyridin-2-ylmethyl)-cyclohexylamine Hydrochloride $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 -0.4200 -1.0910 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4200 -0.1909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1401 -1.4783 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1401 0.1909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3600 0.1909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3600 -1.4783 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.5856 -1.0910 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0855 -1.0910 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1401 1.0855 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3600 1.0855 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0855 -0.1909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8656 -0.1909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8002 -1.4783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8002 0.1909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0855 1.4783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5856 0.1909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8656 1.4783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8002 1.0855 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5856 1.0855 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 2 0 0 4 2 1 0 0 5 2 1 0 0 6 1 1 0 0 7 13 1 0 0 8 6 1 0 0 9 4 1 0 0 10 5 2 0 0 11 5 1 0 0 12 4 2 0 0 13 8 1 0 0 14 11 2 0 0 15 10 1 0 0 16 12 1 0 0 17 9 2 0 0 18 14 1 0 0 19 16 2 0 0 18 15 2 0 0 19 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 255.312 > CP/3V-020 > C16H17NO2 > N-(2-Hydroxy-ethyl)-2,2-diphenyl-acetamide $$$$ CDXL12 20 23 0 0 0 0 0 0 0 0999 V2000 -2.2593 1.7492 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2593 0.8826 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5571 0.5041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8553 0.8826 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8553 1.7492 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5571 2.1276 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8553 -0.6861 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2024 0.0160 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5571 -0.3624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2593 -0.7410 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2593 -1.6076 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5571 -2.0409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8553 -1.6076 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6092 0.0160 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0218 -0.6986 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6092 -1.4130 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8467 -2.1276 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2593 -1.4130 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0218 -2.1276 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8467 -0.6986 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 2 3 1 0 0 3 9 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 7 13 2 0 0 7 9 1 0 0 8 14 2 0 0 14 15 1 0 0 1 2 2 0 0 4 8 1 0 0 15 16 2 0 0 17 18 1 0 0 15 20 1 0 0 16 19 1 0 0 19 17 2 0 0 18 20 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 255.313 > CP/7V-001 > C19H13N > Fluoren-9-ylidene-phenyl-amine $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -0.7943 0.1388 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7943 1.5652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0027 -0.0756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2065 0.8533 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5886 -0.0756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7943 -0.6829 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0008 -1.2464 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4095 0.6390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0770 -1.0980 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.4209 -1.8317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0008 0.6390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6321 -0.6829 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6623 -2.3622 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.3367 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.5556 1.8840 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5799 2.3622 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0522 -1.9500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 1 1 0 0 6 1 1 0 0 7 10 3 0 0 8 3 1 0 0 9 6 1 0 0 10 13 1 0 0 11 5 1 0 0 12 9 2 0 0 13 17 1 0 0 14 3 1 0 0 15 2 1 0 0 16 2 1 0 0 17 9 1 0 0 11 4 1 0 0 8 4 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 255.376 > SC-5106 > C13H21NO2S > 3-(2-Hydroxy-7,7-dimethyl-bicyclo[2.2.1]hept-1-ylmethanesulfinyl)-propionitrile $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 0.0184 0.6194 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6961 1.0320 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6961 1.8569 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4106 2.2694 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1250 1.8569 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1250 1.0320 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4106 0.6194 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5788 1.1530 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1642 0.5677 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3646 1.9526 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0184 2.2694 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0184 -0.2055 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.6961 -0.6180 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7328 -0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7328 -1.4430 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4473 -1.8555 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1642 -2.2694 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 7 1 0 0 2 7 1 0 0 2 8 1 0 0 5 8 1 0 0 8 9 1 0 0 8 10 1 0 0 3 11 1 0 0 1 2 1 0 0 1 12 1 0 0 12 13 2 0 0 12 14 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 3 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 255.376 > SC-5106 > C13H21NO2S > 3-(2-Hydroxy-7,7-dimethyl-bicyclo[2.2.1]hept-1-ylmethanesulfinyl)-propionitrile $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 0.0669 1.0469 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0628 0.2219 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8461 -0.0370 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.3345 0.6280 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8529 1.2978 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3593 1.0473 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3605 0.2199 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6457 -0.1928 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6475 1.4601 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2503 -0.7485 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8329 -1.4601 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0739 1.4596 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0753 -0.7542 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.0753 -0.1919 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 7 8 1 0 0 8 2 2 0 0 3 4 1 0 0 1 9 2 0 0 9 6 1 0 0 4 5 1 0 0 3 10 1 0 0 5 1 1 0 0 10 11 1 0 0 1 2 1 0 0 6 12 1 0 0 10 13 2 0 0 6 7 2 0 0 7 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 256.096 > CP-2062 > C10H10BrNO2 > 1-(6-Bromo-5-hydroxy-2,3-dihydro-indol-1-yl)-ethanone $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 -0.3617 0.0134 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4633 0.0134 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8250 0.7366 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6501 0.7366 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0117 0.0134 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6501 -0.6591 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8250 -0.6591 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7742 -0.7011 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5992 -0.7011 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3617 -1.4156 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7742 0.7279 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3617 1.4423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5992 2.1568 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0117 1.4423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7742 2.1568 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5992 0.7279 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3077 -1.5248 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -0.4676 -1.8069 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 0.8380 -2.1568 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 8 9 1 0 0 2 3 2 0 0 8 10 2 0 0 7 17 1 0 0 3 4 1 0 0 4 5 2 0 0 5 6 1 0 0 6 7 2 0 0 2 7 1 0 0 1 11 1 0 0 1 8 1 0 0 1 2 1 0 0 11 12 2 0 0 13 14 1 0 0 11 16 1 0 0 12 15 1 0 0 15 13 2 0 0 14 16 2 0 0 17 18 1 0 0 17 19 2 0 0 M CHG 2 17 1 18 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 256.257 > CP/3V-002 > C14H12N2O3 > N-(2-Nitro-phenyl)-N-phenyl-acetamide $$$$ CDXL12 19 21 0 0 0 0 0 0 0 0999 V2000 -0.7123 -0.4199 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7069 -0.4093 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0053 -0.8239 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7123 0.4039 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7123 0.4093 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4139 -0.8239 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0053 0.8239 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4245 0.8345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1315 -0.4253 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4299 0.8186 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4245 -0.8239 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1315 0.4093 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1315 0.4039 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1315 -0.4199 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0053 -1.6531 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4139 -1.6531 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4245 1.6531 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8597 0.8080 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8597 -0.8239 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 1 1 0 0 4 7 1 0 0 5 1 1 0 0 6 2 1 0 0 7 5 1 0 0 8 5 1 0 0 9 6 1 0 0 10 4 1 0 0 11 1 1 0 0 12 14 1 0 0 13 10 1 0 0 14 11 2 0 0 15 3 2 0 0 16 6 2 0 0 17 8 1 0 0 18 13 1 0 0 19 14 1 0 0 12 8 2 0 0 4 2 2 0 0 13 9 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 257.284 > CP/10V-090 > C15H15NO3 > 2,6,8-Trimethyl-8a,9-dihydro-1-oxa-10a-aza-anthracene-4,10-dione $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4125 0.0000 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0625 1.4289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6500 2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8250 2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4125 1.4289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4125 1.4289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8250 2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6500 2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0625 1.4289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0625 -1.4289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6500 -2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8250 -2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4125 -1.4289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 9 1 0 0 1 2 2 0 0 2 3 1 0 0 15 1 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 7 1 0 0 7 8 2 0 0 3 8 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 15 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 257.329 > CP/3V-006 > C19H15N > Benzhydrylidene-phenyl-amine $$$$ CDXL12 17 17 0 0 0 0 0 0 0 0999 V2000 -2.4986 1.4409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4997 0.6135 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7850 0.2007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0687 0.6140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0715 1.4445 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7868 1.8537 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2180 1.8575 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2145 0.2016 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 0.2026 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3603 0.6163 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0754 0.2049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0767 -0.6200 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7911 -1.0325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7911 -1.8575 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7891 0.6185 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5035 0.2060 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2180 0.6185 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 9 1 0 0 4 5 1 0 0 9 10 1 0 0 2 3 1 0 0 10 11 1 0 0 11 15 1 0 0 11 12 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 1 7 1 0 0 3 4 2 0 0 2 8 1 0 0 12 13 1 0 0 13 14 1 0 0 15 16 1 0 0 16 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 257.756 > CP-2051 > C13H20ClNO2 > (3-Chloro-4-methyl-phenyl)-(2,2-diethoxy-ethyl)-amine $$$$ CDXL12 10 9 0 0 0 0 0 0 0 0999 V2000 -0.7132 0.2020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7132 -0.6230 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0013 -1.0313 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7107 -0.6230 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7107 0.2020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0013 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0013 -1.8563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0013 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7132 1.8563 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.6867 -1.3729 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 3 4 1 0 0 4 5 1 0 0 5 6 2 0 0 3 7 1 0 0 1 2 1 0 0 6 8 1 0 0 1 6 1 0 0 8 9 1 0 0 2 3 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 257.89 > CP-2047 > C7Br2N > 4-Bromomethyl-1-methyl-1,2,3,6-tetrahydro-pyridine Hydrobromide $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 0.3572 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 -1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 2.0624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 2.4749 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 2.0624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 -0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -2.4749 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 -1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 1 0 0 1 6 1 0 0 4 7 1 0 0 3 8 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 10 15 2 0 0 9 16 2 0 0 6 9 1 0 0 17 18 2 0 0 17 19 1 0 0 1 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 258.312 > 93015-58-8 > SC-3311 > C16H18O3 > 6-Benzoyl-3,4-dimethyl-cyclohex-3-enecarboxylic acid $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 0.9690 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3756 -0.2997 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1931 -0.3025 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6052 0.4056 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1937 1.1178 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3776 1.1171 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8895 0.4140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8895 -0.4110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1776 -0.8193 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4655 -0.4110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4655 0.4140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1776 0.8307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6052 0.8245 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6035 -0.8245 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2502 0.8245 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2526 1.6495 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2485 -0.8245 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2485 -1.6495 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.9629 -0.4120 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 7 8 2 0 0 7 12 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 7 13 1 0 0 8 14 1 0 0 11 15 1 0 0 10 17 1 0 0 15 1 1 0 0 15 16 2 0 0 1 2 2 0 0 2 3 1 0 0 17 19 1 0 0 17 18 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 258.312 > 3-094 > C16H18O3 > 6-Benzoyl-3,4-dimethyl-cyclohex-3-enecarboxylic acid $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 1.4479 -1.4334 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -1.0354 -0.0042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6229 0.7166 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6229 -1.4334 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6229 -0.7208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2104 -0.7208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2104 0.7166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8604 -2.1459 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1.8604 -0.7208 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.8604 -0.0042 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6229 1.4291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2104 2.1459 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2104 -2.1459 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0354 -1.4334 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6229 -2.1459 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6229 -0.0042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4479 1.4291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4479 -0.0042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8604 0.7166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 5 1 0 0 3 2 1 0 0 4 1 1 0 0 5 6 1 0 0 6 4 2 0 0 7 3 1 0 0 8 1 1 0 0 9 1 2 0 0 10 2 2 0 0 11 7 2 0 0 12 11 1 0 0 13 4 1 0 0 14 15 1 0 0 15 13 2 0 0 16 7 1 0 0 17 11 1 0 0 18 16 2 0 0 19 18 1 0 0 5 14 2 0 0 17 19 2 0 0 M CHG 2 1 1 8 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 259.214 > SC-3028 > C13H9NO5 > catechol m - Nitrobenzoate $$$$ CDXL12 20 23 0 0 0 0 0 0 0 0999 V2000 -1.6424 -0.7566 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8326 -0.7566 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4010 0.0001 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.8326 0.7033 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6424 0.7033 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0739 0.0001 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4010 1.4013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8326 2.1577 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6424 2.1577 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0739 1.4013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0739 -1.4597 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6424 -2.1577 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8326 -2.1577 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4010 -1.4597 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4239 0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8364 -0.7144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6614 -0.7144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0739 0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6614 0.7146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8364 0.7146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 4 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 5 10 1 0 0 4 5 2 0 0 5 6 1 0 0 1 6 1 0 0 1 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 2 14 2 0 0 3 15 1 0 0 1 2 1 0 0 2 3 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 15 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 259.302 > CP/7V-043 > C18H13NO > 10-Phenyl-10H-phenoxazine $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -1.8370 0.4191 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8412 -0.4059 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1327 -0.8198 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4156 -0.4131 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4114 0.4119 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1244 0.8302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2635 0.4148 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2646 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5498 -0.8253 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5516 0.8276 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2962 -0.8302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0107 -0.4177 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7251 -0.8302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4396 0.4073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7251 0.8198 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4396 -0.4177 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0107 0.4073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2646 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 8 9 1 0 0 9 2 2 0 0 1 6 1 0 0 1 10 2 0 0 10 7 1 0 0 2 3 1 0 0 4 11 1 0 0 11 12 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 7 8 2 0 0 1 2 1 0 0 12 13 2 0 0 14 15 1 0 0 12 17 1 0 0 13 16 1 0 0 16 14 2 0 0 15 17 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 259.774 > CP-1151 > C16H18ClN > 2-Benzyl-1,2,3,4-tetrahydro-isoquinoline Hydrochloride $$$$ CDXL12 9 8 0 0 0 0 0 0 0 0999 V2000 -1.5728 -0.8411 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -0.5473 -0.4091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1555 -0.8411 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1555 -1.6534 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.8584 -0.4091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5728 -0.8215 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8584 0.4160 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1439 1.6534 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1439 0.8284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 1 2 1 0 0 3 4 1 0 0 3 5 1 0 0 5 6 2 0 0 5 7 1 0 0 7 9 1 0 0 8 9 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 M END > 259.924 > 3674-13-3 > CP/2V-023 > C5H8Br2O2 > 2,3-Dibromo-propionic acid ethyl ester $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -2.8575 0.9875 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8586 0.1613 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1449 -0.2509 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1467 1.3997 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4323 0.9911 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 0.1639 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7148 -0.2446 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0006 0.1697 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0028 0.9969 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7216 1.4099 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7152 -0.2403 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7174 -1.0641 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4296 0.1722 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1442 -0.2403 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8586 0.9972 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1442 1.4098 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8586 0.1722 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4296 0.9972 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1350 -0.8266 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4483 -1.4099 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 8 9 1 0 0 9 10 2 0 0 5 6 1 0 0 7 19 1 0 0 8 11 1 0 0 2 3 1 0 0 11 12 2 0 0 11 13 1 0 0 3 6 2 0 0 1 2 2 0 0 5 4 2 0 0 4 1 1 0 0 5 10 1 0 0 6 7 1 0 0 13 14 2 0 0 15 16 1 0 0 13 18 1 0 0 14 17 1 0 0 17 15 2 0 0 16 18 2 0 0 19 20 3 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 260.29 > 844-25-7 > SC-7003 > C17H12N2O > 2-Benzoyl-1,2-dihydro-isoquinoline-1-carbonitrile $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 1.3037 0.4193 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0408 0.6608 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7604 0.1826 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4717 -0.6316 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3427 -0.6316 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6314 0.1826 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0408 1.4656 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1912 0.4193 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9058 0.0067 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6202 0.4193 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3347 0.0067 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3347 -0.8183 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6202 -1.2308 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9058 -0.8183 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9301 -0.1177 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7782 -0.9286 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4046 -1.4656 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1828 -1.1916 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3347 -0.3807 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7083 0.1562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 5 6 1 0 0 2 6 1 0 0 1 6 2 0 0 2 7 2 0 0 2 3 1 0 0 3 8 2 0 0 1 15 1 0 0 8 9 1 0 0 3 4 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 15 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 260.33 > 895-80-7 > CP/2V-037 > C19H16O > 2,5-Dibenzylidene-cyclopentanone $$$$ CDXL12 20 23 0 0 0 0 0 0 0 0999 V2000 0.1671 -0.6019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1671 -1.4269 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9921 -0.6019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9921 -1.4269 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8171 -1.7019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3079 -1.0440 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8171 -0.3268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5501 -1.8637 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0952 0.2200 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7710 0.6931 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6991 1.5150 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0486 1.8637 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7244 1.3905 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6524 0.5686 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6579 -0.6019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0704 0.1126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8954 0.1126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3079 -0.6019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8954 -1.3164 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0704 -1.3164 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 4 1 0 0 1 3 1 0 0 1 2 1 0 0 4 5 1 0 0 5 6 1 0 0 6 7 2 0 0 3 7 1 0 0 3 4 1 0 0 2 8 2 0 0 1 15 1 0 0 1 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 15 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 260.33 > CP/4V-017 > C19H16O > 7,7-Diphenyl-bicyclo[3.2.0]hept-2-en-6-one $$$$ CDXL12 14 16 0 0 0 0 0 0 0 0999 V2000 0.2225 -0.8171 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.8089 -0.0714 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4082 0.0435 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0205 -0.0714 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2505 0.3293 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6101 0.3293 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1783 0.4443 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4082 0.8171 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6939 -0.5002 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0944 -0.5033 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8931 0.6757 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.4462 -0.1895 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2983 -0.6112 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8931 -0.1843 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 3 8 1 0 0 3 4 1 0 0 2 9 1 0 0 6 11 1 0 0 4 5 1 0 0 4 10 1 0 0 10 1 2 0 0 9 10 1 0 0 5 12 1 0 0 2 6 1 0 0 2 3 1 0 0 6 7 1 0 0 5 7 1 0 0 12 13 2 0 0 12 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 261.069 > CP/2V-016 > C9H9BrO4 > 2-Bromo-5-oxo-4-oxa-tricyclo[4.2.1.03,7]nonane-9-carboxylic acid $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -0.3548 0.4137 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -0.4136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3589 -0.8265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0752 -0.4131 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0723 0.4173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3571 0.8264 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7852 0.8325 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.3546 1.6513 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3600 2.0638 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0690 2.0638 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0707 -0.8255 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7852 -0.4130 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3587 -1.6514 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3558 -2.0638 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 13 1 0 0 2 11 1 0 0 3 4 2 0 0 4 5 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 6 8 1 0 0 1 2 2 0 0 5 7 1 0 0 8 9 1 0 0 8 10 2 0 0 11 12 1 0 0 13 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 261.069 > 6286-46-0 > SC-1005 > C9H9BrO4 > 2-Bromo-4,5-dimethoxy-benzoic acid $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -2.0819 0.6279 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0819 -0.2154 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3968 -0.5844 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7116 -0.2154 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7116 0.6279 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3968 0.9969 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0263 -0.5844 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7116 -0.2154 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7116 0.6279 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0263 0.9969 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0263 1.8402 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.3968 -0.5844 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3968 -1.4094 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.1112 -0.9969 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.1112 -0.1718 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.3968 -1.4277 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1112 -1.8402 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 16 1 0 0 4 5 1 0 0 10 11 1 0 0 8 12 1 0 0 5 6 2 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 5 10 1 0 0 12 13 1 0 0 12 14 1 0 0 12 15 1 0 0 16 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 261.628 > 41192-89-6 > CP-1154 > C11H7ClF3NO > 4-Chloro-8-methoxy-2-trifluoromethyl-quinoline $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -1.8378 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8378 -0.4815 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1116 -0.8726 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3852 -0.4815 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3852 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3970 -0.8726 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.1234 -0.4815 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1234 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3970 0.8036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3970 1.6975 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.5642 -0.8726 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -2.5642 0.8036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8497 -0.8726 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8497 -1.6975 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.5642 -1.2851 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.5642 -0.4601 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 5 10 1 0 0 4 5 1 0 0 10 11 1 0 0 8 14 1 0 0 5 6 2 0 0 2 12 1 0 0 1 13 1 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 14 15 1 0 0 14 16 1 0 0 14 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 261.628 > CP-1171 > C11H7ClF3NO > 7-Chloro-6-methyl-2-trifluoromethyl-quinolin-4-ol $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -1.8167 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8167 -0.3982 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0599 -0.8307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3573 -0.3982 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3573 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0599 0.8450 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3454 -0.8307 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.1021 -0.3982 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1021 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3454 0.8450 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3454 1.6557 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0599 1.6557 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -2.5193 0.8450 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8048 -0.8307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8048 -1.6557 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.5193 -1.2432 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.5193 -0.4181 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 5 10 1 0 0 4 5 1 0 0 10 11 1 0 0 8 14 1 0 0 1 13 1 0 0 5 6 2 0 0 6 12 1 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 14 15 1 0 0 14 16 1 0 0 14 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 261.628 > CP-1172 > C11H7ClF3NO > 5-Chloro-6-methyl-2-trifluoromethyl-quinolin-4-ol $$$$ CDXL12 19 19 0 0 0 0 0 0 0 0999 V2000 -2.4990 -0.0045 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5002 -0.8319 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7853 -1.2447 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0689 -0.8314 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0718 -0.0009 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7871 0.4083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3588 0.4143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.0045 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0701 0.4197 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0670 1.2447 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.2150 -1.2438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3603 -0.8205 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3526 -1.2357 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0763 -1.2303 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7908 -0.8178 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5052 -1.2303 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 0.0099 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 0.4224 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2150 0.0099 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 6 1 1 0 0 5 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 2 11 1 0 0 8 12 1 0 0 12 13 2 0 0 12 14 1 0 0 9 17 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 14 15 1 0 0 15 16 1 0 0 17 18 1 0 0 18 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 262.301 > 14111-33-2 > 3-103 > C15H18O4 > 2-(4-Methyl-benzylidene)-malonic acid diethyl ester $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -2.1578 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1578 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3870 -1.6229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6705 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6705 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3870 0.0272 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0459 -1.6229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7570 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7570 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0459 0.0272 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0459 -2.5022 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4520 -1.6514 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4410 -2.4603 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1578 -1.2566 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0459 0.8522 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7603 1.2647 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7603 2.0898 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0459 2.5022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6687 2.0898 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6687 1.2647 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 7 11 1 0 0 5 6 2 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 8 12 1 0 0 3 4 2 0 0 12 13 2 0 0 4 7 1 0 0 12 14 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 5 10 1 0 0 10 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 15 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 262.303 > CP/5V-023 > C18H14O2 > 1-(1-Hydroxy-4-phenyl-naphthalen-2-yl)-ethanone $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -2.0620 2.1433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4745 1.4289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0620 0.7144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2370 0.7144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8245 1.4289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2370 2.1433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4745 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0620 -0.7144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2370 -0.7144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8245 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4745 -1.4289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0620 -2.1433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2370 -2.1433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8245 -1.4289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0005 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4129 0.7144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2380 0.7144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6504 1.4289 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6495 0.0011 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4745 0.0011 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 3 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 4 1 0 0 8 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 9 1 0 0 10 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 17 19 1 0 0 1 2 2 0 0 19 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 262.303 > 3-109 > C18H14O2 > 3-Anthracen-9-yl-acrylic acid methyl ester $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 0.3516 -1.4302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 -0.6313 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 -1.8617 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0547 -0.1944 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0547 -1.8617 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 -2.6714 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0547 -2.6714 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 -3.1082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0547 0.6153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8058 -1.4302 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0547 2.2932 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 1.0521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8058 1.0521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8058 1.8617 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 1.8617 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0547 -1.4302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0547 -3.1082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0547 3.1082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8058 -1.8617 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8058 -2.6714 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 2 0 0 5 1 2 0 0 6 3 1 0 0 7 5 1 0 0 8 7 2 0 0 9 4 1 0 0 10 5 1 0 0 11 14 2 0 0 12 9 1 0 0 13 9 2 0 0 14 13 1 0 0 15 12 2 0 0 16 3 2 0 0 17 6 2 0 0 18 11 1 0 0 19 16 1 0 0 20 19 2 0 0 8 6 1 0 0 17 20 1 0 0 11 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 262.306 > CP/2V-030 > C17H14N2O > 1-p-Tolylazo-naphthalen-2-ol $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 1.9029 0.5508 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.9053 1.3758 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4813 1.3800 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4788 0.5550 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.1938 0.1363 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1934 -0.6886 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4904 1.9575 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1003 1.9651 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8978 1.7539 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4770 2.3386 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2738 2.1279 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4904 1.3309 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9038 0.7447 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1092 0.9584 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4789 -1.1011 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2355 -0.6886 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9499 -1.9261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2355 -2.3386 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9499 -1.1011 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4789 -1.9261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 14 9 1 0 0 5 1 1 0 0 2 3 1 0 0 1 2 1 0 0 3 8 2 0 0 8 9 1 0 0 5 6 1 0 0 9 10 2 0 0 6 15 1 0 0 10 11 1 0 0 3 4 1 0 0 11 12 2 0 0 2 7 2 0 0 12 13 1 0 0 4 5 2 0 0 13 14 2 0 0 15 16 2 0 0 17 18 1 0 0 15 20 1 0 0 16 19 1 0 0 19 17 2 0 0 18 20 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 263.291 > SC-1903 > C17H13NO2 > 2-Benzyl-4-benzylidene-4H-oxazol-5-one $$$$ CDXL12 19 19 0 0 0 0 0 0 0 0999 V2000 -2.1435 0.4102 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1447 -0.4171 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4299 -0.8300 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7134 -0.4167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7163 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4317 0.8230 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8595 -0.8291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5736 -0.4160 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8601 -1.6541 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0724 -0.0320 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0034 0.8291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7126 0.4193 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0065 1.6541 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7157 -0.4057 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4318 -0.8155 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4349 -1.6405 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1447 -0.4004 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8592 -0.8129 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5736 -0.4004 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 2 7 1 0 0 7 8 1 0 0 7 9 1 0 0 7 10 1 0 0 5 11 1 0 0 11 12 1 0 0 11 13 2 0 0 12 14 1 0 0 14 15 1 0 0 15 16 2 0 0 15 17 1 0 0 1 2 2 0 0 2 3 1 0 0 17 18 1 0 0 18 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 263.332 > 3-081 > C15H21NO3 > (4-tert-Butyl-benzoylamino)-acetic acid ethyl ester $$$$ CDXL12 20 23 0 0 0 0 0 0 0 0999 V2000 0.3475 -0.0481 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9407 0.5452 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.9407 -0.5933 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1817 -0.7537 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2352 0.7537 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9407 0.3261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9407 -0.3688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5340 -0.0481 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9407 1.4004 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6408 -1.0208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3475 -1.1811 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2352 1.5607 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1817 -1.6141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6408 -0.7537 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6408 0.7537 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5340 1.9883 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9407 1.9883 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9407 -1.9883 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6408 -1.6141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6408 1.5607 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 1 1 0 0 6 5 2 0 0 7 4 1 0 0 8 3 1 0 0 9 2 1 0 0 10 3 1 0 0 11 3 1 0 0 12 5 1 0 0 13 4 2 0 0 14 7 2 0 0 15 6 1 0 0 16 9 1 0 0 17 12 2 0 0 18 13 1 0 0 19 18 2 0 0 20 17 1 0 0 7 6 1 0 0 8 2 1 0 0 15 20 2 0 0 19 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 263.377 > CP/8V-004 > C19H21N > spiro[3,3-Dimethyl-1ethyl-azetidine-2,9'-fluorene] $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -2.1423 -0.3431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1423 -1.1572 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3818 -1.5374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6802 -1.1572 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6802 -0.3431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3818 0.0909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0268 -1.5374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7339 -1.1572 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7339 -0.3431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0268 0.0909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0268 -2.4050 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3283 -1.7516 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1423 -1.3339 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3283 -2.5657 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0268 0.9159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7413 1.3284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7413 2.1532 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0268 2.5657 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6877 2.1532 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6877 1.3284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 5 10 1 0 0 10 15 1 0 0 4 5 1 0 0 7 11 1 0 0 5 6 2 0 0 8 12 1 0 0 1 6 1 0 0 12 13 1 0 0 12 14 2 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 15 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 264.275 > CP/5V-024 > C17H12O3 > 1-Hydroxy-4-phenyl-naphthalene-2-carboxylic acid $$$$ CDXL12 19 19 0 0 0 0 0 0 0 0999 V2000 -2.2243 -0.1619 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2255 -0.9893 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5106 -1.4022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7942 -0.9888 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7971 -0.1583 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5124 0.2507 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0841 0.2568 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6318 -0.1529 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6270 -0.9745 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4279 -0.3691 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4223 -1.1941 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.2255 -0.1583 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1340 -1.6114 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1284 -2.4364 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3467 0.2588 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1348 1.0561 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1717 0.2571 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7181 1.6395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5046 2.4364 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 7 1 0 0 3 4 2 0 0 7 8 1 0 0 8 9 1 0 0 8 15 1 0 0 8 10 1 0 0 4 5 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 10 11 1 0 0 10 12 2 0 0 11 13 1 0 0 13 14 1 0 0 15 16 1 0 0 15 17 2 0 0 16 18 1 0 0 18 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 264.317 > SC-1701 > C15H20O4 > 2-Acetylamino-2-benzyl-malonic acid diethyl ester $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 -0.5690 -2.0041 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1002 -1.5216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1565 -0.7333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9815 -0.7333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2383 -1.5216 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3281 -0.0657 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 1.1516 -0.0664 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4062 0.7182 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7386 1.2029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0714 0.7176 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8143 1.4374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2018 0.5083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4476 1.6208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5184 2.0041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8845 -1.7777 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4661 -0.0657 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0748 0.6773 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2018 -0.5039 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8503 0.6130 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 8 9 1 0 0 9 10 1 0 0 10 6 1 0 0 5 1 1 0 0 8 11 1 0 0 8 12 1 0 0 3 6 1 0 0 9 13 1 0 0 6 7 1 0 0 9 14 1 0 0 4 5 2 0 0 2 15 1 0 0 2 3 2 0 0 4 16 1 0 0 1 2 1 0 0 3 4 1 0 0 7 8 1 0 0 16 17 1 0 0 16 18 1 0 0 16 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 265.156 > CP-2101B > C14H24BNO3 > 3-tert-Butyl-5-methyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-isoxazole $$$$ CDXL12 19 19 0 0 0 0 0 0 0 0999 V2000 -3.2124 -0.3530 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2124 -1.1628 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5092 -1.5942 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8060 -1.1628 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.8060 -0.3530 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5092 0.0785 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 -0.3530 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0548 0.0785 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 0.0785 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0548 -0.3530 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8060 0.0785 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5092 -0.3530 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2124 0.0785 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7831 0.7817 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5956 0.6383 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6398 1.5942 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0266 0.7817 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1167 1.5942 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.8392 0.6383 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 9 10 1 0 0 4 5 1 0 0 10 11 1 0 0 5 6 2 0 0 11 12 1 0 0 1 6 1 0 0 12 13 1 0 0 9 17 1 0 0 9 14 1 0 0 1 2 2 0 0 7 8 1 0 0 5 8 1 0 0 2 3 1 0 0 7 9 1 0 0 14 15 2 0 0 14 16 1 0 0 17 18 2 0 0 17 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 265.305 > CP/9V-016 > C14H19NO4 > 2-Butyl-2-(2-pyridin-2-yl-ethyl)-malonic acid $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 0.0239 -0.5022 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4012 -1.2516 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6138 0.0877 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2038 -1.0921 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7732 -0.2896 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3154 -0.3428 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0399 -2.0647 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3632 -1.0708 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9858 0.5181 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0009 -1.3100 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4216 -1.8893 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6138 0.8902 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0009 0.0877 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3960 1.0974 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7936 0.6776 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3154 1.3154 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0009 0.8902 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0009 1.4748 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6138 1.8468 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4164 2.0647 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 1 1 0 0 6 3 1 0 0 7 2 2 0 0 8 5 2 0 0 9 5 1 0 0 10 4 1 0 0 11 4 1 0 0 12 3 2 0 0 13 6 2 0 0 14 9 2 0 0 15 9 1 0 0 16 12 1 0 0 17 16 2 0 0 18 15 2 0 0 19 14 1 0 0 20 18 1 0 0 4 6 1 0 0 17 13 1 0 0 20 19 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 265.307 > CP/8V-032 > C17H15NO2 > 1-Benzoyl-3,3-dimethyl-1,3-dihydro-indol-2-one $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -2.2239 1.5856 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2239 0.7220 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5193 0.3460 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8148 0.7220 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8148 1.5856 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5193 1.9670 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0626 0.3460 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6419 0.7220 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6419 1.5856 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0626 1.9670 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3465 1.9670 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3465 1.1565 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0626 -0.5176 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6559 -1.1108 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6997 -0.8333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8072 -1.6513 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5694 -1.9670 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2239 -1.4648 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1164 -0.6469 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3542 -0.3312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 5 10 1 0 0 4 5 1 0 0 9 11 1 0 0 5 6 2 0 0 9 12 1 0 0 1 6 1 0 0 7 13 1 0 0 13 14 2 0 0 13 15 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 15 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 265.35 > CP/6V-006 > C18H19NO > (3,3-Dimethyl-3,4-dihydro-2H-quinolin-1-yl)-phenyl-methanone $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -2.1461 -0.2788 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1461 -1.0795 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3987 -1.5174 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6994 -1.0795 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6994 -0.2788 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3987 0.1536 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.5174 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6993 -1.0795 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6993 -0.2788 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.1536 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3985 -1.5174 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1461 -1.0795 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1461 -0.2788 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3985 0.1536 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5925 0.7408 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4140 0.6652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3139 1.5174 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5925 0.7408 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3139 1.5174 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4140 0.6652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 10 18 1 0 0 10 15 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 5 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 8 11 1 0 0 11 12 2 0 0 15 16 1 0 0 15 17 1 0 0 18 19 1 0 0 18 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 265.393 > CP/4V-036 > C19H23N > 9,9-Diisopropyl-9,10-dihydro-acridine $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -2.1341 -0.2827 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1341 -1.0948 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4333 -1.5302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7326 -1.0948 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7326 -0.2827 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4333 0.1527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0265 -1.5302 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7273 -1.0948 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7273 -0.2827 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0265 0.1527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4333 -1.5302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1341 -1.0948 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1341 -0.2827 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4333 0.1527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5680 0.7472 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3085 1.5302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0796 1.3942 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3897 0.6754 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3739 0.5710 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5680 0.7472 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 10 15 1 0 0 10 20 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 5 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 8 11 1 0 0 11 12 2 0 0 15 16 1 0 0 15 17 1 0 0 15 18 1 0 0 19 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 265.393 > CP/4V-045 > C19H23N > 9-tert-Butyl-9-ethyl-9,10-dihydro-acridine $$$$ CDXL12 19 19 0 0 0 0 0 0 0 0999 V2000 -0.7146 0.4138 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7158 -0.4136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0010 -0.8265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7154 -0.4131 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7125 0.4174 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0028 0.8265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4306 -0.8255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4305 -0.8245 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1443 -0.4109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8595 -0.8223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1430 0.4141 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1447 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8595 -0.8244 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1440 0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0053 1.6515 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7197 2.0640 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7092 2.0640 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0012 -1.6515 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7156 -2.0640 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 12 13 1 0 0 6 15 1 0 0 12 14 2 0 0 1 2 2 0 0 2 7 1 0 0 3 18 1 0 0 3 4 2 0 0 4 8 1 0 0 8 9 1 0 0 4 5 1 0 0 9 10 1 0 0 2 3 1 0 0 9 11 2 0 0 5 6 2 0 0 7 12 1 0 0 6 1 1 0 0 15 16 1 0 0 15 17 2 0 0 18 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 266.247 > SC-3007 > C13H14O6 > 3-Acetoxy-4-methoxy-5-(2-oxo-propyl)-benzoic acid $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 0.7150 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7150 1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4273 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7178 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4273 2.4751 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4273 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1450 1.2376 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4273 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7178 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7150 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7178 1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1450 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7150 -2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1450 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4273 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7178 -2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1450 1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -2.4751 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 3 1 0 0 5 2 1 0 0 6 2 1 0 0 7 4 2 0 0 8 1 1 0 0 9 4 1 0 0 10 5 2 0 0 11 6 2 0 0 12 6 1 0 0 13 5 1 0 0 14 9 1 0 0 15 12 2 0 0 16 10 1 0 0 17 13 2 0 0 18 11 1 0 0 19 17 1 0 0 20 15 1 0 0 18 20 2 0 0 19 16 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 266.334 > SC-3123 > C18H18O2 > 3-Methyl-4,4-diphenyl-but-3-enoic acid methyl ester $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 1.4290 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -1.6499 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 -0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 2.0624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8578 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8578 -1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -2.0624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8578 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 2 0 0 1 5 2 0 0 1 6 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 7 12 2 0 0 4 7 1 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 13 18 2 0 0 4 13 1 0 0 3 19 1 0 0 6 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 266.334 > SC-3123 > C18H18O2 > 3-Methyl-4,4-diphenyl-but-3-enoic acid methyl ester $$$$ CDXL12 20 23 0 0 0 0 0 0 0 0999 V2000 0.4251 -0.2944 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0591 0.3743 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6068 0.2394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0591 -0.9577 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.8984 -0.6521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9315 1.1090 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5974 -0.3275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8434 0.1184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5589 0.6440 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.8434 -0.7071 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0708 -0.7154 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2744 -0.0165 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8984 -1.3126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1307 1.3126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6085 1.2136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5617 0.5311 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5617 -1.1199 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4472 0.7210 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2744 0.1184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2744 -0.7071 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 2 1 0 0 4 1 1 0 0 5 1 1 0 0 6 7 1 0 0 7 5 1 0 0 8 2 1 0 0 9 3 1 0 0 10 4 1 0 0 11 7 1 0 0 12 11 1 0 0 13 5 2 0 0 14 6 1 0 0 15 9 1 0 0 16 8 1 0 0 17 10 1 0 0 18 14 1 0 0 19 16 2 0 0 20 17 2 0 0 10 8 2 0 0 3 6 1 0 0 12 9 1 0 0 19 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 266.381 > SC-129 > C18H22N2 > Uleine $$$$ CDXL12 20 23 0 0 0 0 0 0 0 0999 V2000 0.0541 0.0723 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0541 -0.3746 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4411 -0.5981 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8281 -0.3746 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8728 0.1801 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4411 0.2957 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3710 0.2104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6336 -0.1512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3710 -0.5127 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.5527 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9972 0.6654 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2598 0.3038 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0780 -0.1044 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5568 0.7274 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2598 -0.4903 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1877 0.4949 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1442 -0.9220 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2408 1.0434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1909 0.9278 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4411 -1.0434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 1 0 0 5 6 1 0 0 6 1 1 0 0 1 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 2 1 0 0 7 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 8 1 0 0 6 14 1 1 0 4 14 1 1 0 5 16 1 0 0 15 17 1 0 0 5 17 1 0 0 4 15 1 0 0 14 18 1 0 0 18 19 1 0 0 3 20 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 266.381 > SC-129 > C18H22N2 > 12-ethyl-2-methyl-6-methylene-2,3,4,5,6,7-hexahydro-1H-1,5-methanoazocino[4,3-b]indole $$$$ Untitled Document CDXL12 19 19 0 0 0 0 0 0 0 0999 V2000 -2.4919 -0.6200 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4931 -1.4469 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7786 -1.8596 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0625 -1.4465 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0654 -0.6163 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7804 -0.2074 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3541 -0.1994 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3582 0.6252 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3581 -0.6117 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0702 -0.1952 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7847 -0.6077 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0702 0.6298 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4991 -0.1952 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2137 -0.6077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0744 1.0346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7848 0.6150 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0826 1.8596 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4992 1.0275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2137 0.6150 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 8 15 1 0 0 9 10 1 0 0 4 5 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 5 7 1 0 0 3 4 2 0 0 7 8 1 0 0 7 9 1 0 0 10 11 1 0 0 10 12 2 0 0 11 13 1 0 0 13 14 1 0 0 15 16 1 0 0 15 17 2 0 0 16 18 1 0 0 18 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 267.281 > 2744-17-4 > CP-2030 > C12H17N3O4 > (Ethoxycarbonylamino-pyridin-3-yl-methyl)-carbamic acid ethyl ester $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 2.0726 1.7865 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2604 1.7865 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8251 1.0805 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2604 0.3797 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0726 0.3797 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5027 1.0805 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0127 1.0805 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.8251 -0.3795 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2604 -1.0857 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1242 0.0505 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2304 -0.9211 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0726 -1.0857 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8251 -1.7865 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.8527 1.0805 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2652 0.3660 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0902 0.3660 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5027 -0.3484 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0902 -1.0629 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2652 -1.0629 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8527 -0.3484 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 8 10 1 0 0 4 5 1 0 0 8 11 1 0 0 5 6 2 0 0 9 12 1 0 0 1 6 1 0 0 9 13 2 0 0 7 14 2 0 0 14 15 1 0 0 3 7 1 0 0 1 2 2 0 0 4 8 1 0 0 2 3 1 0 0 8 9 1 0 0 3 4 2 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 15 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 267.322 > CP/9V-049 > C17H17NO2 > 2-[2-(Benzylidene-amino)-phenyl]-2-methyl-propionic acid $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -1.5404 0.7026 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2432 0.2702 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2432 -0.5405 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5404 -0.9729 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8378 -0.5405 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.8378 0.2702 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0270 0.4864 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7838 0.2702 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7838 -0.5405 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4863 -0.9729 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2432 -0.5405 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2432 0.2702 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4863 0.7026 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0811 -0.9729 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.7838 -1.3513 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 -0.0270 1.3513 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 8 13 1 0 0 9 14 1 0 0 6 7 1 0 0 9 15 1 1 0 7 16 1 0 0 1 2 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 268.193 > CP-1135 > C13H18BrN > 2-[1-(2-Bromo-cyclohexyl)-ethyl]-pyridine $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 0.6138 -0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2116 -0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0266 -0.7170 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0266 0.7117 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6244 0.7117 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6244 -0.7170 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6138 1.4260 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6138 -1.4260 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8520 0.7117 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8520 -0.7170 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4393 0.7117 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2116 1.4155 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4393 -0.7170 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2116 -1.4260 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6244 2.1403 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8520 -1.4260 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6244 -2.1403 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8520 1.4155 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4393 2.1403 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4393 -2.1403 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 1 1 0 0 5 2 1 0 0 6 2 1 0 0 7 4 2 0 0 8 3 2 0 0 9 4 1 0 0 10 3 1 0 0 11 5 2 0 0 12 5 1 0 0 13 6 1 0 0 14 6 2 0 0 15 12 2 0 0 16 13 2 0 0 17 14 1 0 0 18 11 1 0 0 19 15 1 0 0 20 17 2 0 0 20 16 1 0 0 18 19 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 268.264 > CP/1V-012 > C16H12O4 > 2-Benzhydrylidene-malonic acid $$$$ CDXL12 19 19 0 0 0 0 0 0 0 0999 V2000 -0.3645 -0.2050 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3687 0.6199 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3519 -0.6139 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3436 1.0360 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3394 1.8610 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3561 -1.4389 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3562 -1.8550 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0769 -0.6211 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.7898 -0.2110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5017 -0.6264 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4980 -1.4523 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7764 -1.8610 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0675 -1.4432 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0727 -1.8478 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7872 -1.4353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5017 -1.8478 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0602 0.6271 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7747 1.0396 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4892 0.6271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 6 7 2 0 0 2 4 1 0 0 1 8 1 0 0 4 17 1 0 0 8 9 2 0 0 9 10 1 0 0 4 5 2 0 0 10 11 2 0 0 1 3 1 0 0 11 12 1 0 0 3 6 1 0 0 12 13 2 0 0 13 8 1 0 0 6 14 1 0 0 14 15 1 0 0 15 16 1 0 0 17 18 1 0 0 18 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 268.289 > SC-10-11 > C12H18N3O4 > [Ethoxycarbonylamino-(2H-pyridin-1-yl)-methyl]-carbamic acid ethyl ester $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 -2.0150 -0.8100 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0150 -1.6190 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3161 -2.0537 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6117 -1.6190 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6117 -0.8100 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3161 -0.3807 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1273 -0.8100 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1273 -1.6190 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6266 -2.0537 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3312 -1.6190 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3312 -0.8100 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6266 -0.3807 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3161 0.4339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6266 0.3953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4520 0.9348 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0700 0.8082 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3312 0.8632 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0700 0.4961 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2796 1.6866 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5406 2.0537 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 5 6 2 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 7 12 1 0 0 1 6 1 0 0 6 13 1 0 0 12 14 1 0 0 1 2 2 0 0 13 15 1 0 0 14 15 1 0 0 2 3 1 0 0 13 16 2 0 0 14 17 1 0 0 3 4 2 0 0 17 18 2 0 0 17 19 1 0 0 19 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 268.307 > CP/2V-047 > C17H16O3 > 4-Oxo-2,4-diphenyl-butyric acid methyl ester $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 0.3548 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3575 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0726 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3575 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0726 -0.4126 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3548 1.6500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7876 0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3548 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7848 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0726 2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4999 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7848 2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4999 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3548 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3575 -2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4999 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 2 1 0 0 5 2 1 0 0 6 3 2 0 0 7 1 1 0 0 8 3 1 0 0 9 4 1 0 0 10 5 2 0 0 11 5 1 0 0 12 4 2 0 0 13 7 1 0 0 14 8 1 0 0 15 9 2 0 0 16 12 1 0 0 17 10 1 0 0 18 11 2 0 0 19 18 1 0 0 20 16 2 0 0 17 19 2 0 0 15 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 268.307 > SC-3119 > C17H16O3 > 2-Methoxy-3,3-diphenyl-acrylic acid methyl ester $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 0.9846 0.7055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4593 0.3947 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1843 0.9063 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4440 0.0206 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5913 -0.4221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1717 0.8073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1084 -0.7357 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4633 1.3821 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2637 0.1031 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3587 -0.7192 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0523 -0.9420 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8868 0.4002 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1689 1.6324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5992 0.8568 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8786 2.0504 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5992 0.8155 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4907 -1.5307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0797 -1.7535 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8472 -2.0504 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5964 1.6407 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 2 1 0 0 6 2 1 0 0 7 4 2 0 0 8 1 1 0 0 9 4 1 0 0 10 5 2 0 0 11 5 1 0 0 12 6 2 0 0 13 6 1 0 0 14 9 1 0 0 15 13 2 0 0 16 12 1 0 0 17 10 1 0 0 18 11 2 0 0 19 18 1 0 0 20 15 1 0 0 2 3 1 0 0 20 16 2 0 0 17 19 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 268.307 > SC-3122 > C17H16O3 > 2-Methyl-3,3-diphenyl-oxirane-2-carboxylic acid methyl ester $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 0.6572 0.9639 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2448 0.2461 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4823 0.9639 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2448 1.6762 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4675 0.6587 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1678 -0.4634 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8948 1.6762 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8948 0.2461 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.9626 -0.1664 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1825 0.2461 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9928 -0.4634 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2448 -1.1811 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4675 1.4837 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4823 -0.4634 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1678 -1.8961 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8948 0.6587 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1825 1.8961 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4052 -1.1811 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8948 1.4837 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9928 -1.8961 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 2 0 0 5 2 1 0 0 6 2 1 0 0 7 3 2 0 0 8 3 1 0 0 9 2 1 0 0 10 5 2 0 0 11 6 2 0 0 12 6 1 0 0 13 5 1 0 0 14 8 1 0 0 15 12 2 0 0 16 10 1 0 0 17 13 2 0 0 18 11 1 0 0 19 17 1 0 0 20 15 1 0 0 18 20 2 0 0 19 16 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 268.307 > SC-3124 > C17H16O3 > 2-Oxo-3,3-diphenyl-butyric acid methyl ester $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 0.3604 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3604 0.6145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3604 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3604 1.4395 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0729 0.2020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3521 -1.0355 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5729 1.0062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0771 -1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7812 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0646 1.4395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0729 -0.6313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7854 0.6145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0771 -1.8563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4979 0.6270 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7729 1.8563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4979 0.1937 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7854 -1.0438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4979 1.4520 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4979 -0.6313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 2 2 0 0 6 2 1 0 0 7 3 2 0 0 8 1 1 0 0 9 3 1 0 0 10 4 2 0 0 11 4 1 0 0 12 6 1 0 0 13 6 2 0 0 14 9 1 0 0 15 10 1 0 0 16 11 2 0 0 17 13 1 0 0 18 12 2 0 0 19 16 1 0 0 20 17 2 0 0 15 19 2 0 0 18 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 268.307 > SC-3107 > C17H16O3 > 2-Methyl-3-oxo-2,3-diphenyl-propionic acid methyl ester $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 1.0717 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 1.8563 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -1.8563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 1.8563 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 1 4 2 0 0 1 5 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 6 11 2 0 0 3 6 1 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 12 17 2 0 0 2 12 1 0 0 3 18 2 0 0 2 19 1 0 0 5 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 268.307 > SC-3107 > C17H16O3 > 2-Methyl-3-oxo-2,3-diphenyl-propionic acid methyl ester $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 -0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -1.6500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 1 4 2 0 0 1 5 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 6 11 2 0 0 3 6 1 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 12 17 2 0 0 3 12 1 0 0 18 19 1 0 0 2 18 1 0 0 5 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 268.307 > SC-3119 > C17H16O3 > 2-Methoxy-3,3-diphenyl-acrylic acid methyl ester $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 0.2248 -0.7249 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3681 0.0876 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4072 -0.1946 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1434 0.3697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2866 1.1822 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7753 -0.1606 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1216 -0.6071 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1216 -1.4321 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8361 -1.8446 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5506 -1.4321 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5506 -0.6071 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8361 -0.1946 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9375 0.4374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7499 0.2941 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2802 0.9261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9980 1.7013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1856 1.8446 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6553 1.2126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5114 0.9000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5506 0.1216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 1 3 1 0 0 4 5 2 0 0 4 6 1 0 0 2 4 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 7 12 2 0 0 3 7 1 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 13 18 2 0 0 3 13 1 0 0 2 19 1 0 0 6 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 268.307 > SC-3122 > C17H16O3 > 2-Methyl-3,3-diphenyl-oxirane-2-carboxylic acid methyl ester $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 -0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -1.6500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 1 5 2 0 0 1 6 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 7 12 2 0 0 3 7 1 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 13 18 2 0 0 3 13 1 0 0 2 19 2 0 0 6 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 268.307 > SC-3124 > C17H16O3 > 2-Oxo-3,3-diphenyl-butyric acid methyl ester $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 -0.6756 -0.0001 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4324 0.4324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1351 -0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4324 1.2433 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0270 0.4324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7297 -0.0001 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0270 1.2433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1892 -0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4324 0.4324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4324 1.2433 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.8376 0.4324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5945 -0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5945 -0.8108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8376 -1.2433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1351 -0.8108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1892 -0.8108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8917 -1.2433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5945 -0.8108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5945 -0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8917 0.4324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 5 6 1 0 0 5 7 1 0 0 2 4 2 0 0 3 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 3 15 1 0 0 1 2 1 0 0 8 9 1 0 0 6 9 1 0 0 1 5 1 0 0 9 10 2 0 0 8 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 8 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 268.31 > CP-1015 > C16H16N2O2 > 1,1-di(benzamido) ethane $$$$ CDXL12 15 16 0 0 0 0 0 0 0 0999 V2000 -1.9623 0.6200 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9635 -0.2074 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2485 -0.6203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2503 1.0328 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5435 0.6224 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5394 -0.1988 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2429 -0.4486 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7223 0.2182 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2362 0.8800 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5474 0.2224 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9635 -0.4901 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.9562 0.9390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2501 1.8579 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -1.2487 -1.4454 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.9632 -1.8579 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 6 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 4 1 1 0 0 8 10 1 0 0 3 14 1 0 0 10 11 2 0 0 5 6 1 0 0 10 12 1 0 0 4 13 1 0 0 2 3 1 0 0 3 6 2 0 0 1 2 2 0 0 5 4 2 0 0 14 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 269.091 > SC-1205 > C11H9BrO3 > 1-(4-Bromo-7-methoxy-benzofuran-2-yl)-ethanone $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 -1.8435 -0.9163 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8435 -1.7793 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1404 -2.1576 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4424 -1.7793 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4424 -0.9163 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1404 -0.5381 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2607 -0.5381 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2607 0.3250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0174 -0.9163 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2772 0.8631 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2772 1.7260 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0339 2.1576 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7369 1.7260 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7369 0.8631 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0339 0.4848 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4349 2.1576 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7204 -0.5381 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4349 -0.9506 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7204 0.2870 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0060 0.6995 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 7 9 1 0 0 9 17 1 0 0 3 4 2 0 0 8 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 5 7 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 1 2 2 0 0 13 16 1 0 0 7 8 1 0 0 17 18 2 0 0 17 19 1 0 0 19 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 269.338 > CP/4V-027 > C17H19NO2 > 3-Phenyl-3-p-tolylamino-propionic acid methyl ester $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -0.7980 0.7675 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8022 -0.0575 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0189 -0.3164 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4695 0.3486 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0121 1.0184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2188 0.7679 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2188 -0.0571 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5068 -0.4654 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5068 1.1846 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2468 1.8018 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2321 -1.1023 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2945 0.3445 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7034 -0.3721 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2844 -1.0812 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6927 -1.7972 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5185 -1.8018 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9345 -1.0844 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5239 -0.3713 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9345 1.1783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9327 -0.4706 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 1 1 0 0 6 7 2 0 0 6 9 1 0 0 7 8 1 0 0 8 2 1 0 0 1 9 1 0 0 5 10 2 0 0 3 11 2 0 0 4 12 1 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 13 1 0 0 6 19 1 0 0 7 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 269.338 > 3-082 > C17H19NO2 > 2-Benzyl-5,6-dimethyl-3a,4,7,7a-tetrahydro-isoindole-1,3-dione $$$$ CDXL12 19 19 0 0 0 0 0 0 0 0999 V2000 -0.7158 0.6171 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7170 -0.2103 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0022 -0.6231 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7143 -0.2098 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7114 0.6207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0040 1.0299 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4243 1.0359 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4294 -0.6212 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4212 1.8609 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1419 0.6175 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4305 -1.4462 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1463 -1.8565 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7173 -1.8609 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0024 -1.4481 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7169 -1.8606 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4318 -0.6222 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1463 -0.2097 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4304 1.0294 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1449 0.6169 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 9 2 0 0 4 5 1 0 0 8 11 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 5 7 1 0 0 1 18 1 0 0 2 16 1 0 0 3 14 1 0 0 3 4 2 0 0 4 8 1 0 0 7 10 1 0 0 11 12 1 0 0 11 13 2 0 0 14 15 1 0 0 16 17 1 0 0 18 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 270.235 > SC-2010 > C12H14O7 > 2-Carboxymethyl-3,4,5-trimethoxy-benzoic acid $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 1.1349 0.0533 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1349 -0.7565 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8380 -1.1880 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5360 -0.7565 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5360 0.0533 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8380 0.4849 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4315 0.4849 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4315 0.4849 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1294 0.0533 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8326 0.4849 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5890 0.0533 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5890 -0.7565 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8326 -1.1880 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1294 -0.7565 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8099 1.1880 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.8097 1.1880 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.2924 -1.1880 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -4.0069 -0.7755 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2924 -1.1880 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 4.0069 -0.7755 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 2 3 1 0 0 8 9 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 1 7 1 0 0 7 15 2 0 0 1 2 2 0 0 8 16 2 0 0 4 19 1 0 0 12 17 1 0 0 17 18 1 0 0 19 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 270.28 > 1226-42-2 > CP/2V-026 > C16H14O4 > 1,2-Bis-(4-methoxy-phenyl)-ethane-1,2-dione $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 0.7150 0.1650 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.2475 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4273 -0.2475 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4126 0.4703 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7123 -0.6600 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4273 -1.0726 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4126 -0.9571 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1450 0.1650 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7150 0.9900 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4273 -0.2475 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7123 -1.4850 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2376 0.4703 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 1.1826 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1450 0.9900 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4126 1.8976 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6500 1.1826 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1450 -0.6600 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4273 -1.8976 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1450 -1.4850 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2376 1.8976 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 2 1 0 0 6 3 2 0 0 7 2 1 0 0 8 3 1 0 0 9 1 1 0 0 10 5 2 0 0 11 5 1 0 0 12 4 1 0 0 13 4 2 0 0 14 8 1 0 0 15 13 1 0 0 16 12 2 0 0 17 10 1 0 0 18 11 2 0 0 19 18 1 0 0 20 15 2 0 0 17 19 2 0 0 20 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 270.323 > SC-3125 > C17H18O3 > 3-Hydroxy-2-methyl-3,3-diphenyl-propionic acid methyl ester $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 -0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 1 4 2 0 0 1 5 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 6 11 2 0 0 3 6 1 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 12 17 2 0 0 3 12 1 0 0 2 18 1 0 0 3 19 1 0 0 5 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 270.323 > SC-3125 > C17H18O3 > 3-Hydroxy-2-methyl-3,3-diphenyl-propionic acid methyl ester $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 0.3528 0.6228 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3528 0.1898 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0583 0.1898 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3528 -0.6174 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0583 -0.6174 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3528 -0.9968 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3528 1.4406 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1171 0.6228 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3528 1.8681 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7532 0.6228 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1171 1.4406 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3528 -1.8681 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1652 -0.4089 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1171 -0.9968 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8120 0.1898 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5176 0.1898 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7532 1.4406 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8120 1.8681 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5176 0.6228 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5176 1.4406 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 3 1 0 0 6 5 1 0 0 7 1 1 0 0 8 2 1 0 0 9 7 2 0 0 10 3 2 0 0 11 9 1 0 0 12 6 2 0 0 13 4 1 0 0 14 4 1 0 0 15 8 2 0 0 16 10 1 0 0 17 10 1 0 0 18 11 2 0 0 19 15 1 0 0 20 18 1 0 0 11 8 1 0 0 6 4 1 0 0 19 20 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 270.326 > CP/10V-060 > C16H18N2O2 > 1-Isopropylidene-4,4-dimethyl-2-oxa-4a,10a-diaza-phenanthren-3-one $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -0.0292 -0.6186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0292 0.1832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6770 -1.0486 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6770 0.6133 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4203 -0.6186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4203 0.1832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7248 0.6133 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7248 -1.0486 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6770 1.4203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1264 -1.0486 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7248 1.4203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0292 1.8556 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1264 0.6133 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1743 -0.0292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4256 0.1832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7248 -1.8556 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5371 -0.8362 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4256 1.8556 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1743 0.6133 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1743 1.4203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 3 1 0 0 6 5 1 0 0 7 2 1 0 0 8 1 2 0 0 9 4 1 0 0 10 5 2 0 0 11 7 1 0 0 12 11 1 0 0 13 6 1 0 0 14 6 1 0 0 15 7 2 0 0 16 8 1 0 0 17 8 1 0 0 18 11 2 0 0 19 15 1 0 0 20 19 2 0 0 6 4 1 0 0 12 9 1 0 0 18 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 270.366 > CP/8V-049 > C18H22O2 > 4-Isopropylidene-1,1-dimethyl-1,4,4a,9,10,10a-hexahydro-3-oxa-phenanthren-2-one $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 0.0040 0.3829 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0001 -0.4420 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7831 -0.7009 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2714 -0.0359 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7899 0.6337 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7634 0.6847 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2863 0.0435 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8372 -0.6472 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9832 1.4872 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.9915 -1.4956 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7871 -1.7080 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3704 -1.1206 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.9996 -2.5037 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7830 1.7038 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3704 1.1206 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.9997 2.5037 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 8 2 1 0 0 3 4 1 0 0 6 9 1 1 0 4 5 1 0 0 3 10 1 1 0 5 1 1 0 0 10 11 1 0 0 1 2 1 0 0 11 12 1 0 0 11 13 2 0 0 2 3 1 0 0 9 14 1 0 0 1 6 1 0 0 14 15 1 0 0 6 7 1 0 0 14 16 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 271.052 > CP-2076 > C8H8Cl2O6 > (3R,6R)-hexahydrofuro[3,2-b]furan-3,6-dichloroformate $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 0.7421 -0.7370 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 1.5656 -0.7363 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8202 -1.5210 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1526 -2.0057 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4854 -1.5205 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.2283 -2.2403 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6158 -1.3111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8616 -2.4236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9324 -2.8069 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2574 -0.0694 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4135 -0.5527 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0010 0.7181 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8260 0.7181 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0828 -0.0703 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.3107 1.3857 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9748 2.1393 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2800 2.7210 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6158 1.9674 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4595 2.8069 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1312 1.2998 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 4 1 0 0 13 14 2 0 0 4 5 1 0 0 10 12 2 0 0 5 1 1 0 0 10 1 1 0 0 3 6 1 0 0 11 10 1 0 0 12 13 1 0 0 14 11 1 0 0 13 15 1 0 0 1 2 1 0 0 3 7 1 0 0 4 8 1 0 0 2 3 1 0 0 4 9 1 0 0 15 16 2 0 0 17 18 1 0 0 15 20 1 0 0 16 19 1 0 0 19 17 2 0 0 18 20 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 271.119 > CP-2102B > C15H18BNO3 > 3-Phenyl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-isoxazole $$$$ CDXL12 19 19 0 0 0 0 0 0 0 0999 V2000 -0.8229 -0.0042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4104 -0.7208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4104 0.7166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6479 -0.0042 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 0.4146 0.7166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4146 -0.7208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8229 -1.4334 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8271 -0.0042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0646 0.7166 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -2.0646 -0.7208 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.6479 -1.4334 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.8229 1.4291 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8271 1.4291 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4104 -2.1459 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6521 -0.0042 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4104 2.1459 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6521 1.4291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0646 -0.7208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4146 -2.1459 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 2 0 0 4 1 1 0 0 5 3 1 0 0 6 2 2 0 0 7 2 1 0 0 8 5 2 0 0 9 4 1 0 0 10 4 2 0 0 11 7 2 0 0 12 3 1 0 0 13 5 1 0 0 14 7 1 0 0 15 8 1 0 0 16 12 1 0 0 17 13 1 0 0 18 15 1 0 0 19 14 1 0 0 8 6 1 0 0 M CHG 2 4 1 9 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 271.223 > 5081-42-5 > SC-3024 > C11H13NO7 > Methyl-2-nitrotrimethylgallate $$$$ CDXL12 21 24 0 0 0 0 0 0 0 0999 V2000 -2.1528 1.6051 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1528 0.7424 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4536 0.3644 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7487 0.7424 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7487 1.6051 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4536 1.9830 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7487 -0.8199 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1001 -0.1205 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4536 -0.4984 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1528 -0.8762 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1528 -1.7390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4536 -2.1677 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7487 -1.7390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7063 -0.1205 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 1.5185 -0.9270 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1.0208 0.6422 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8384 0.7514 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1528 1.5141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6494 2.1677 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8317 2.0586 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5174 1.2960 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 4 8 1 0 0 7 8 1 0 0 3 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 7 13 2 0 0 7 9 1 0 0 8 14 2 0 0 14 16 1 0 0 1 2 2 0 0 14 15 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 16 21 1 0 0 M CHG 2 14 1 15 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 271.313 > CP/7V-015 > C19H13NO > N-9H-fluoren-9-ylidene-N-phenylamine oxide $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 0.2743 0.6153 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0254 0.1838 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0254 -0.6259 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4289 0.1838 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4289 -0.6259 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2743 -1.0574 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1320 0.6153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2743 1.4302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7285 0.6153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2743 -1.8617 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1320 1.4302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4289 1.8617 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2384 -0.8390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8604 -1.3769 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8297 0.1838 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5329 0.3969 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7285 1.4302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8297 1.8617 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5329 0.6153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5329 1.4302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 1 1 0 0 5 4 1 0 0 6 5 1 0 0 7 4 1 0 0 8 1 1 0 0 9 2 2 0 0 10 6 2 0 0 11 12 1 0 0 12 8 1 0 0 13 5 1 0 0 14 5 1 0 0 15 7 2 0 0 16 9 1 0 0 17 9 1 0 0 18 11 2 0 0 19 15 1 0 0 20 18 1 0 0 11 7 1 0 0 3 6 1 0 0 19 20 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 271.354 > CP/6V-062 > C17H21NO2 > 1-Isopropylidene-4,4-dimethyl-4,4a,9,10-tetrahydro-2-oxa-10a-aza-phenanthren-3-one $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -0.0293 0.2744 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0293 -0.5407 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6792 -0.9242 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4408 0.2744 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6792 0.7059 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4408 -0.5407 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7325 0.7059 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6206 -1.1373 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6792 1.5208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1174 -1.0361 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7325 1.5208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0293 1.9523 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9842 0.8657 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1973 0.1092 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4356 0.2744 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4356 -0.9242 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6206 -1.9523 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4356 1.9523 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1973 0.7059 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1973 1.5208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 5 1 0 0 5 1 1 0 0 6 4 1 0 0 7 1 1 0 0 8 2 2 0 0 9 5 1 0 0 10 6 2 0 0 11 7 1 0 0 12 11 1 0 0 13 4 1 0 0 14 4 1 0 0 15 7 2 0 0 16 8 1 0 0 17 8 1 0 0 18 11 2 0 0 19 15 1 0 0 20 19 2 0 0 12 9 1 0 0 6 3 1 0 0 18 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 271.354 > CP/8V-043 > C17H21NO2 > 1-Isopropylidene-4,4-dimethyl-4,4a,5,6-tetrahydro-[1,3]oxazino[3,4-a]quinolin-3-one $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -0.7943 0.1388 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7943 1.5652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0770 -1.0980 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.0027 -0.0756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2065 0.8533 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7943 -0.6829 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5886 -0.0756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0008 -1.2464 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4095 0.6390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4209 -1.8317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6321 -0.6829 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7860 -1.5212 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.0008 0.6390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0522 -1.9500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6623 -2.3622 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.3367 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.5556 1.8840 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5799 2.3622 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 6 1 0 0 4 1 1 0 0 5 2 1 0 0 6 1 1 0 0 7 1 1 0 0 8 10 3 0 0 9 4 1 0 0 10 15 1 0 0 11 3 2 0 0 12 3 2 0 0 13 7 1 0 0 14 3 1 0 0 15 14 1 0 0 16 4 1 0 0 17 2 1 0 0 18 2 1 0 0 13 5 1 0 0 9 5 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 271.376 > SC-5107 > C13H21NO3S > 3-(2-Hydroxy-7,7-dimethyl-bicyclo[2.2.1]hept-1-ylmethanesulfonyl)-propionitrile $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -2.1956 -0.5530 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3987 -0.7664 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8153 -0.1831 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9924 -0.3395 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0307 -0.4381 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.2242 0.3465 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2857 -1.2227 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7539 -0.6930 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3670 -0.1410 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1948 0.6687 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8100 1.2227 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5974 0.9669 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7695 0.1571 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1542 -0.3968 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2077 0.1630 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9924 -0.0918 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3794 -0.6439 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4102 0.9237 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 1 4 3 0 0 5 6 2 0 0 5 7 2 0 0 5 8 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 9 14 1 0 0 9 15 1 0 0 12 15 1 0 0 15 16 1 0 0 15 17 1 0 0 10 18 1 0 0 8 9 1 0 0 3 5 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 271.376 > SC-5107 > C13H21NO3S > 3-(2-Hydroxy-7,7-dimethyl-bicyclo[2.2.1]hept-1-ylmethanesulfonyl)-propionitrile $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -1.0811 -0.6083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3604 -1.0290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0728 0.2166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3604 0.6291 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7936 -1.0290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3562 -0.6166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3562 0.2166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7936 0.6291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5060 -0.6166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5060 0.2083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0686 0.6208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3687 -1.8540 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0686 1.4415 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7811 0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7853 -1.8540 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5018 1.4415 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7811 1.8540 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4935 0.6166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2184 0.6208 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.2184 1.8540 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 1 0 0 5 1 2 0 0 6 2 1 0 0 7 4 1 0 0 8 3 2 0 0 9 5 1 0 0 10 9 2 0 0 11 7 1 0 0 12 2 2 0 0 13 11 1 0 0 14 11 2 0 0 15 5 1 0 0 16 18 2 0 0 17 13 2 0 0 18 14 1 0 0 19 10 1 0 0 20 16 1 0 0 8 10 1 0 0 6 7 1 0 0 17 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 272.253 > 93602-28-9 > SC-4015 > C15H12O5 > 5,7-Dihydroxy-2-(4-hydroxy-phenyl)-chroman-4-one $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 -2.5963 -0.1915 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5963 -1.0888 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8687 -1.4772 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1463 -1.0888 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1463 -0.1915 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8687 0.1970 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3639 0.1970 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3638 -0.1915 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0862 0.1970 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8139 -0.1915 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5964 0.1970 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5964 1.0889 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8139 1.4772 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0862 1.0889 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3639 1.0889 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3638 -1.0888 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.3185 -1.4772 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -4.0330 -1.0648 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3185 1.4772 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 4.0330 1.0648 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 2 3 1 0 0 8 9 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 5 7 1 0 0 7 15 1 0 0 1 2 2 0 0 8 16 2 0 0 12 19 1 0 0 2 17 1 0 0 17 18 1 0 0 19 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 272.296 > 119-52-8 > CP/2V-012 > C16H16O4 > 2-Hydroxy-1,2-bis-(4-methoxy-phenyl)-ethanone $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8421 0.1484 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8475 1.5742 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8421 -0.6758 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1305 -1.0879 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.0481 -0.0660 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2597 0.8654 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6387 -0.0660 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1058 -1.9368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4601 0.6511 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0509 0.6511 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5783 -0.6648 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.8008 -2.3737 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6250 -2.3297 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6662 0.3462 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.6057 1.8902 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6332 2.3737 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0509 -2.2830 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3255 -1.8929 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 1 0 0 5 1 1 0 0 6 2 1 0 0 7 1 1 0 0 8 4 1 0 0 9 5 1 0 0 10 7 1 0 0 11 4 2 0 0 12 8 2 0 0 13 8 1 0 0 14 5 1 0 0 15 2 1 0 0 16 2 1 0 0 17 18 1 0 0 18 13 1 0 0 10 6 1 0 0 9 6 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 272.404 > SC-5113 > C14H24O3S > 1-(4-Hydroxy-but-1-ene-2-sulfinylmethyl)-7,7-dimethyl-bicyclo[2.2.1]heptan-2-ol $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 1.3449 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3449 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0594 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7738 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7738 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0594 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2275 0.1220 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6304 1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.9419 -0.2905 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2275 -0.7030 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6304 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0841 -0.0000 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.0841 0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7985 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7985 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5130 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2275 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9419 -0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 1 6 1 0 0 1 7 1 0 0 4 7 1 0 0 2 8 1 0 0 7 9 1 0 0 7 10 1 0 0 12 13 2 0 0 14 15 2 0 0 15 16 1 0 0 16 17 1 0 0 12 15 1 0 0 17 18 1 0 0 11 12 1 0 0 1 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 272.404 > SC-5113 > C14H24O3S > 1-(4-Hydroxy-but-1-ene-2-sulfinylmethyl)-7,7-dimethyl-bicyclo[2.2.1]heptan-2-ol $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 0.6125 -0.3541 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6208 0.4708 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0417 0.9667 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6125 -1.1792 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4083 0.7292 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0500 1.7792 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7918 0.6291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8875 0.0541 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4625 1.1084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6125 2.2667 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1125 -1.5834 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4000 -0.6083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3667 1.9334 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3208 -1.5959 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1000 -0.7584 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8751 -0.1958 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8084 2.1083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0375 2.4209 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0375 -1.1917 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3125 -2.4209 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 1 1 0 0 5 2 2 0 0 6 3 2 0 0 7 3 1 0 0 8 12 1 0 0 9 7 2 0 0 10 6 1 0 0 11 4 2 0 0 12 1 1 0 0 13 9 1 0 0 14 4 1 0 0 15 1 1 0 0 16 7 1 0 0 17 6 1 0 0 18 13 1 0 0 19 14 1 0 0 20 14 1 0 0 5 8 1 0 0 13 10 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 273.37 > CP/6V-005 > C17H23NO2 > 2-Methyl-1-[4-methyl-3-(2,4,6-trimethyl-phenyl)-4,5-dihydro-isoxazol-4-yl]-propan-1-one $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 -3.2749 0.8442 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2749 -0.0255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5586 -0.4349 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8424 -0.0255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8424 0.8442 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5586 1.2534 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1261 -0.4349 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4097 -0.0255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4097 0.8442 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.1261 1.2534 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3065 1.2534 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1261 -1.2534 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0210 0.8410 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0210 0.0160 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7356 -0.3966 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4499 0.0160 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4499 0.8410 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7356 1.2534 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2749 0.0000 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 9 11 1 0 0 11 13 1 0 0 5 6 2 0 0 7 12 2 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 5 10 1 0 0 4 5 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 13 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 273.757 > CP-1144 > C16H16ClNO > 2-Benzyl-2,3-dihydro-1H-isoquinolin-4-one Hydrochloride $$$$ CDXL12 21 24 0 0 0 0 0 0 0 0999 V2000 0.9402 -0.5285 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9402 -1.3962 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6471 -1.7763 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3489 -1.3962 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3489 -0.5285 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6471 -0.0947 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1260 -0.5285 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1260 -1.3962 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4684 -1.9370 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0542 0.2934 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7299 0.7666 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6581 1.5885 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0897 1.9370 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7655 1.4639 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6936 0.6420 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6990 -0.5285 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1115 0.1859 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9364 0.1859 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3489 -0.5285 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9364 -1.2430 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1115 -1.2430 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 2 8 1 0 0 2 3 1 0 0 8 9 2 0 0 7 16 1 0 0 7 10 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 1 7 1 0 0 1 2 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 16 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 274.356 > CP/4V-020 > C20H18O > 8,8-Diphenyl-bicyclo[4.2.0]oct-2-en-7-one $$$$ CDXL12 21 24 0 0 0 0 0 0 0 0999 V2000 -2.3698 -0.5341 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3698 -1.3441 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6666 -1.7757 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9685 -1.3441 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9685 -0.5341 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6666 -0.1027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1053 -1.3441 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1053 -0.5341 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4914 -1.9409 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7198 -0.5341 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1322 -1.2486 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9572 -1.2486 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3698 -0.5341 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9572 0.1803 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1322 0.1803 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1053 0.2909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6091 0.7033 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6091 1.5284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1053 1.9409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8198 1.5284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8198 0.7033 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 7 1 0 0 7 8 1 0 0 5 8 1 0 0 2 3 1 0 0 7 9 2 0 0 8 16 1 0 0 8 10 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 1 6 1 0 0 1 2 2 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 16 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 274.356 > CP/9V-009 > C20H18O > 8,8-Diphenyl-bicyclo[4.2.0]oct-3-en-7-one $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 0.3521 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3521 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3604 -0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0729 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3604 1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0729 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3604 -1.2396 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 -0.4146 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.7854 1.2354 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.0646 1.2396 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7854 0.8354 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 2 0 0 4 6 2 0 0 5 1 2 0 0 6 5 1 0 0 7 3 1 0 0 8 2 1 0 0 9 6 1 0 0 10 1 1 0 0 11 10 1 0 0 3 4 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 274.37 > 130800-83-8 > SC-10-03 > C7H4BrCl3 > 1-Bromomethyl-2,3,5-trichloro-benzene $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0660 0.8209 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0672 -0.0065 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3524 -0.4194 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3641 -0.0060 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3612 0.8245 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3542 1.2336 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 1.2417 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7856 0.8292 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 -0.4167 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -0.3604 -1.2417 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.7856 1.2375 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 5 7 1 0 0 3 4 2 0 0 7 8 1 0 0 4 9 1 0 0 4 5 1 0 0 3 10 1 0 0 2 3 1 0 0 1 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 274.37 > 130800-83-8 > CP-2013 > C7H4BrCl3 > 1-Bromomethyl-2,3,5-trichloro-benzene $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -0.3573 0.0011 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3585 -0.8261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3562 -1.2390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0727 -0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0698 0.0048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3544 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7877 -1.2370 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.3520 1.2389 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0665 1.6513 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3624 1.6513 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3624 2.4764 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0733 -1.2381 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7877 -0.8256 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 -2.0639 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3584 -2.4764 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 6 8 1 0 0 2 12 1 0 0 3 14 1 0 0 1 2 2 0 0 4 7 1 0 0 3 4 2 0 0 8 9 2 0 0 8 10 1 0 0 10 11 1 0 0 12 13 1 0 0 14 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 275.096 > SC-3011 > C10H11BrO4 > 3-Bromo-4,5-dimethoxy-benzoic acid methyl ester $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -0.6908 -1.0364 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.4082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6908 -1.0364 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6908 -0.1860 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.1860 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6908 -0.1860 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4348 0.1860 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3817 0.1860 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1257 0.6111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3381 1.4082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1353 1.4082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.4541 0.6111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8164 0.0796 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1787 -0.0266 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6570 0.6642 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1257 1.3020 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.3817 1.0362 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4541 0.6642 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4348 -1.4082 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1232 -0.9535 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 9 13 1 0 0 6 7 1 0 0 1 19 1 0 0 1 2 2 0 0 8 14 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 8 17 1 0 0 4 8 1 0 0 15 18 2 0 0 2 3 1 0 0 7 9 1 0 0 3 4 2 0 0 19 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 275.343 > 61413-54-5 > CP-1162 > C16H21NO3 > 4-(3-Cyclopentyloxy-4-methoxy-phenyl)-pyrrolidin-2-one $$$$ CDXL12 19 21 0 0 0 0 0 0 0 0999 V2000 -0.2182 0.3167 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.2076 -0.3700 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2609 1.1683 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0060 -0.5776 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1071 0.9554 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5862 0.2103 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2715 1.7432 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.9527 0.5297 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9527 1.3706 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3779 -0.9554 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3793 0.2103 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.5329 1.6420 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9056 1.1683 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6926 0.1570 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6926 1.7432 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0645 -0.5297 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3779 -1.7432 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3793 0.5297 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3793 1.3706 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 3 1 0 0 6 5 1 0 0 7 3 1 0 0 8 1 1 0 0 9 8 1 0 0 10 2 2 0 0 11 6 2 0 0 12 5 1 0 0 13 5 1 0 0 14 8 2 0 0 15 9 2 0 0 16 10 1 0 0 17 10 1 0 0 18 14 1 0 0 19 18 2 0 0 7 9 1 0 0 4 6 1 0 0 19 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 275.366 > CP/3V-046 > C15H17NO2S > 4-Isopropylidene-1,1-dimethyl-1,9a-dihydro-3-oxa-9-thia-4a-aza-fluoren-2-one $$$$ CDXL12 21 21 0 0 0 0 0 0 0 0999 V2000 -1.4418 1.0541 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7391 0.6217 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0365 1.0541 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7204 0.6217 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4230 1.0541 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1257 0.6217 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8825 1.0541 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5852 0.6217 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0365 1.8649 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7391 -0.1891 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0365 -0.6215 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0365 -1.4323 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7204 -1.8649 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7391 1.4325 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 -1.4418 1.8649 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1562 0.6415 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8708 1.0541 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5852 0.6415 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5852 -0.1834 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8708 -0.5960 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1562 -0.1834 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 12 13 1 0 0 2 3 1 0 0 2 14 1 1 0 6 7 1 0 0 1 15 1 1 0 7 8 1 0 0 3 4 1 0 0 3 9 2 0 0 1 2 1 0 0 2 10 1 0 0 4 5 1 0 0 10 11 2 0 0 16 1 1 0 0 11 12 1 0 0 5 6 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 16 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 275.386 > CP-1012 > C17H25NO2 > 2-(Hydroxy-phenyl-methyl)-hex-3-enoic acid butylamide $$$$ CDXL12 21 21 0 0 0 0 0 0 0 0999 V2000 -1.4416 1.0540 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7391 0.6216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0178 1.0540 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7204 0.6216 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4231 1.0540 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1798 0.6216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8825 1.0540 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5852 0.6216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0178 1.8648 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7391 -0.1891 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0178 -0.6215 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0178 -1.4323 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7204 -1.8648 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4416 1.8648 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7391 1.4324 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 -2.1562 0.6414 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8707 1.0540 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5852 0.6414 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5852 -0.1835 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8707 -0.5960 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1562 -0.1835 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 12 13 1 0 0 2 3 1 0 0 1 14 1 1 0 6 7 1 0 0 2 15 1 6 0 7 8 1 0 0 3 4 1 0 0 3 9 2 0 0 1 2 1 0 0 2 10 1 0 0 4 5 1 0 0 10 11 2 0 0 16 1 1 0 0 11 12 1 0 0 5 6 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 16 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 275.386 > CP-1013 > C17H25NO2 > 2-(Hydroxy-phenyl-methyl)-hex-3-enoic acid butylamide $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -1.8166 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8166 -0.6044 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1139 -1.0369 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3573 -0.6044 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3573 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1139 0.6387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3454 -1.0369 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0480 -0.6044 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0480 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3454 0.6387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5191 -1.0369 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -2.5191 0.6387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8047 -1.0369 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8047 -1.8619 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.5191 -1.4494 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.5191 -0.6244 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 0.3454 1.4494 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0598 1.8619 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 2 11 1 0 0 1 12 1 0 0 5 6 2 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 5 10 1 0 0 10 17 1 0 0 8 13 1 0 0 13 14 1 0 0 13 15 1 0 0 13 16 1 0 0 17 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 275.654 > CP-1177 > C12H9ClF3NO > 7-Chloro-4-methoxy-6-methyl-2-trifluoromethyl-quinoline $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -1.7278 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7278 -0.6371 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0425 -1.0062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3573 -0.6371 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3573 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0425 0.5751 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3807 -1.0062 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0659 -0.6371 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0659 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3807 0.5751 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0425 1.4186 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -2.4657 0.5751 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7512 -1.0062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7512 -1.8311 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.4657 -1.4187 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.4657 -0.5936 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 0.3807 1.4186 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0953 1.8311 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 12 1 0 0 4 5 1 0 0 6 11 1 0 0 5 6 2 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 5 10 1 0 0 10 17 1 0 0 8 13 1 0 0 13 14 1 0 0 13 15 1 0 0 13 16 1 0 0 17 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 275.654 > CP-1178 > C12H9ClF3NO > 5-Chloro-4-methoxy-6-methyl-2-trifluoromethyl-quinoline $$$$ CDXL12 12 11 0 0 0 0 0 0 0 0999 V2000 -1.7682 0.2830 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7682 -0.6147 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0447 -1.0011 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3210 -0.6147 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3210 0.2830 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0447 0.6692 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4624 0.6692 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1914 0.2830 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.5995 1.0011 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7682 -0.2938 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4624 -1.0011 0.0000 Pd 0 3 0 0 0 0 0 2 0 0 0 0 1.1483 -0.5428 0.0000 Cl 0 5 0 0 0 0 0 2 0 0 0 0 1 6 1 0 0 8 9 1 0 0 5 7 1 0 0 8 10 1 0 0 7 8 1 0 0 4 11 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 M CHG 2 11 1 12 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 276.071 > CP/5V-026 > C9H12ClNPd > (Dimethyl-benzyl-amino) palladium (II) chloride $$$$ CDXL12 20 20 0 0 0 0 0 0 0 0999 V2000 -1.1962 0.0294 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6603 -0.5065 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1912 -0.5065 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9808 0.8230 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5695 1.4117 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3631 1.1962 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5786 0.3973 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9950 -0.1859 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9517 1.7848 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1962 -1.0900 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7745 -1.0900 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5608 -1.8868 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.5714 -0.8766 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.9517 -1.2466 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1547 -1.4600 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7745 0.0294 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5616 -0.2176 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5947 0.8346 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3721 1.8868 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1924 1.0816 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 10 1 0 0 1 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 7 1 0 0 7 8 2 0 0 1 8 1 0 0 3 11 1 0 0 6 9 1 0 0 1 2 1 0 0 2 3 2 0 0 3 16 1 0 0 11 12 2 0 0 11 13 1 0 0 13 15 1 0 0 14 15 1 0 0 16 17 2 0 0 16 18 1 0 0 18 20 1 0 0 19 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 276.328 > CP/9V-020 > C16H20O4 > 2-(1-p-Tolyl-ethylidene)-malonic acid diethyl ester $$$$ CDXL12 21 23 0 0 0 0 0 0 0 0999 V2000 -2.4503 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2352 -0.3991 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4236 -0.3991 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.1012 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7515 0.9499 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3970 0.8424 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3069 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3970 1.6540 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7515 1.7615 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3069 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4076 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4076 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3069 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0213 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0213 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0213 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7358 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4503 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4503 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7358 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0213 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 1 5 1 0 0 5 9 1 0 0 4 6 1 0 0 1 2 2 0 0 6 7 1 0 0 2 3 1 0 0 6 8 2 0 0 7 16 1 0 0 7 10 1 0 0 3 4 2 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 16 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 276.332 > CP/3V-034 > C18H16N2O > 1-(1-Methyl-1H-imidazol-2-yl)-2,2-diphenyl-ethanone $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 -3.3007 0.8187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3007 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5331 -0.4093 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8168 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8168 0.8187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5331 1.2280 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1004 -0.4093 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3841 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3841 0.8187 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.1004 1.2280 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3322 1.2280 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1004 -1.2280 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.0467 0.8155 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0467 -0.0095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7612 -0.4220 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4757 -0.0095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4757 0.8155 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7612 1.2280 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3007 0.0000 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 9 11 1 0 0 11 13 1 0 0 5 6 2 0 0 7 12 1 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 5 10 1 0 0 4 5 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 13 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 277.764 > CP-1150 > C16H17ClFN > 2-Benzyl-4-fluoro-1,2,3,4-tetrahydro-isoquinoline Hydrochloride $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -2.5051 1.6590 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5051 0.8159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8200 0.4469 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0821 0.8159 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0821 1.6590 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8200 2.0280 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2915 1.6590 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2915 0.8159 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3936 0.4469 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0788 0.8159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0788 1.6590 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3936 2.0280 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3936 -0.3782 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3209 -0.7907 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3209 -1.6156 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3936 -2.0280 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1081 -1.6156 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1081 -0.7907 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8166 2.0280 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 2.5051 1.5736 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 11 19 1 0 0 1 6 1 0 0 5 7 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 7 12 1 0 0 9 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 13 18 1 0 0 19 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 278.371 > CP-1126 > C17H14N2S > 4-Methylsulfanyl-6-phenyl-[2,2']bipyridinyl $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -1.4266 0.4135 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4266 -0.4115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.8198 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0025 -0.4115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0025 0.4135 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.8302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -1.6448 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -2.1404 -0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7131 0.8239 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4264 0.4093 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1421 0.8198 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8566 0.4073 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1421 1.6448 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1422 0.8239 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.8566 0.4114 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 1 14 1 0 0 3 7 1 0 0 1 2 1 0 0 2 8 1 0 0 1 6 1 0 0 5 9 1 0 0 2 3 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 1 0 0 11 13 2 0 0 14 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 279.128 > SC-2035 > C10H15BrO4 > 5-bromoferullic acid $$$$ CDXL12 20 20 0 0 0 0 0 0 0 0999 V2000 -1.8224 0.4073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8239 -0.4176 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1104 -0.8317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3947 -0.4171 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3984 0.4119 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1127 0.8211 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1207 1.6534 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -2.5469 -0.8283 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -3.2614 -0.4158 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -2.5469 -1.6534 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3112 -0.8283 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 1.0256 -0.4158 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 0.3112 -1.6534 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8508 0.8617 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8508 -0.0026 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5560 -0.3790 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 3.2614 -0.0026 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2614 0.8617 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5560 1.2436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5560 -1.2435 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 4 11 1 0 0 2 8 1 0 0 1 2 2 0 0 8 9 1 0 0 8 10 2 0 0 11 12 1 0 0 11 13 2 0 0 16 20 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 14 19 1 0 0 M CHG 6 7 -1 8 1 9 -1 11 1 12 -1 16 1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 279.206 > CP/9V-044 > C11H9N3O6 > 1-Hydroxy-pyridinium; 3,5-dinitro-phenolate $$$$ CDXL12 21 24 0 0 0 0 0 0 0 0999 V2000 -0.0288 -0.0026 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3838 0.7232 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4935 -0.6710 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.5927 -0.7232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5927 0.7232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3185 -0.3107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2088 0.5666 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3133 0.3577 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3133 -0.3107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9660 -0.6292 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3838 1.5482 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5927 1.5482 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5927 -1.4908 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2088 1.3446 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9817 0.3577 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9817 -0.7232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9817 0.7232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3133 -1.9085 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3133 1.9085 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9817 1.5482 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9817 -1.4908 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 1 1 0 0 6 3 1 0 0 7 2 1 0 0 8 5 2 0 0 9 4 1 0 0 10 6 2 0 0 11 2 1 0 0 12 5 1 0 0 13 4 2 0 0 14 7 1 0 0 15 7 1 0 0 16 9 2 0 0 17 8 1 0 0 18 13 1 0 0 19 12 2 0 0 20 19 1 0 0 21 18 2 0 0 9 8 1 0 0 7 6 1 0 0 17 20 2 0 0 21 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 279.333 > CP/8V-046 > C18H17NO2 > spiro[3,4,4-Trimethyl-oxazolidin-5-one-2,9'-fluorene] $$$$ CDXL12 21 23 0 0 0 0 0 0 0 0999 V2000 1.0924 0.9432 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0924 0.0643 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8040 -0.3185 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5212 0.0643 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5212 0.9432 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8040 1.3315 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8040 -1.1975 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2674 -0.1568 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3752 1.3315 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2674 -0.9818 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5576 -0.1568 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5576 -0.9818 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8712 -1.5857 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3826 -1.1975 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7788 -1.8068 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1410 0.4266 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9275 1.2235 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5109 1.8068 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3077 1.5933 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5212 0.7965 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9379 0.2131 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 7 1 0 0 12 15 1 0 0 11 16 1 0 0 1 2 2 0 0 2 8 1 0 0 2 3 1 0 0 1 9 1 0 0 3 4 2 0 0 8 10 1 0 0 4 5 1 0 0 8 11 1 0 0 5 6 2 0 0 11 12 1 0 0 10 12 1 0 0 1 6 1 0 0 10 13 2 0 0 12 14 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 16 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 279.376 > CP/3V-038 > C19H21NO > 1-(2,6-Dimethyl-phenyl)-3,3-dimethyl-4-phenyl-azetidin-2-one $$$$ CDXL12 21 23 0 0 0 0 0 0 0 0999 V2000 -0.0042 -0.2046 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0042 -1.8621 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7181 -0.6221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7181 -0.6221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7181 -1.4487 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7181 -1.4487 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0042 0.6221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7181 1.0354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7181 1.0354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4320 -0.2088 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4320 -0.2088 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4320 -1.8621 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4320 -1.8621 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4320 0.6221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7181 1.8621 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7181 1.8621 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4320 0.6221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1460 -0.6221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1460 -0.6179 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1460 -1.4487 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1460 -1.4487 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 6 1 0 0 3 1 1 0 0 4 1 1 0 0 5 3 1 0 0 6 4 2 0 0 7 1 1 0 0 8 7 1 0 0 9 7 1 0 0 10 4 1 0 0 11 3 2 0 0 12 5 2 0 0 13 6 1 0 0 14 8 1 0 0 15 8 1 0 0 16 9 1 0 0 17 9 1 0 0 18 11 1 0 0 19 10 2 0 0 20 19 1 0 0 21 18 2 0 0 2 5 1 0 0 20 13 2 0 0 21 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 279.419 > CP/4V-047 > C20H25N > 9-(1-Isopropyl-2-methyl-propyl)-9,10-dihydro-acridine $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0694 0.4107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 -0.4167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3557 -0.8295 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3607 -0.4162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3579 0.4143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3575 0.8235 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0759 -0.8276 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7852 -0.8286 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -1.7838 0.8230 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1.0708 0.8295 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7852 0.4170 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 6 1 1 0 0 5 10 1 0 0 1 2 2 0 0 4 7 1 0 0 3 4 2 0 0 2 8 1 0 0 1 9 1 0 0 4 5 1 0 0 2 3 1 0 0 10 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 279.957 > CP-2087 > C8H8Br2O > 1,2-Dibromo-4-methoxy-5-methyl-benzene $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -1.8378 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8378 -0.4815 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1116 -0.8726 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3852 -0.4815 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3852 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3970 -0.8726 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.1234 -0.4815 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1234 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3970 0.8036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3970 1.6975 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -2.5642 -0.8726 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -2.5642 0.8036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8497 -0.8726 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8497 -1.6975 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.5642 -1.2851 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.5642 -0.4601 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 5 10 1 0 0 4 5 1 0 0 10 11 1 0 0 8 14 1 0 0 5 6 2 0 0 2 12 1 0 0 1 13 1 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 14 15 1 0 0 14 16 1 0 0 14 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 280.073 > CP-1174 > C11H6Cl2F3N > 4,7-Dichloro-6-methyl-2-trifluoromethyl-quinoline $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -1.8167 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8167 -0.3982 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0599 -0.8307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3573 -0.3982 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3573 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0599 0.8450 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3454 -0.8307 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.1021 -0.3982 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1021 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3454 0.8450 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3454 1.6557 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.0599 1.6557 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -2.5193 0.8450 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8048 -0.8307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8048 -1.6557 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.5193 -1.2432 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.5193 -0.4181 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 5 10 1 0 0 4 5 1 0 0 10 11 1 0 0 8 14 1 0 0 1 13 1 0 0 5 6 2 0 0 6 12 1 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 14 15 1 0 0 14 16 1 0 0 14 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 280.073 > CP-1175 > C11H6Cl2F3N > 4,5-Dichloro-6-methyl-2-trifluoromethyl-quinoline $$$$ CDXL12 17 17 0 0 0 0 0 0 0 0999 V2000 -2.1366 0.4099 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.1377 -0.4173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4230 -0.8301 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7067 -0.4169 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7095 0.4136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4248 0.8227 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4311 1.6514 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.0021 -0.8274 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.0021 0.8306 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7146 0.4182 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8559 -0.8233 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7104 -0.4067 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4206 -0.8264 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4206 -1.6514 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4270 0.8348 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1414 0.4223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8559 0.8348 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 8 1 0 0 3 4 2 0 0 5 9 1 0 0 1 2 2 0 0 9 10 1 0 0 10 12 1 0 0 10 15 1 0 0 4 5 1 0 0 2 11 1 0 0 5 6 2 0 0 6 1 1 0 0 2 3 1 0 0 6 7 1 0 0 12 13 1 0 0 13 14 1 0 0 15 16 1 0 0 16 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 280.151 > CP-2025 > C10H15Cl2N3O2 > 4,6-Dichloro-5-(2,2-dipropoxy-ethyl)-pyrimidin-2-ylamine $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 -1.4316 0.6155 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4328 -0.2118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7180 -0.6247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7198 1.0282 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0045 0.6191 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0056 -0.2139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7112 -0.6291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4339 -0.2159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4351 0.6170 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7136 1.0369 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7136 1.8618 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1461 1.0279 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1462 1.8528 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1475 -0.6237 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.8616 -0.2106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7183 -1.4497 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4329 -1.8618 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1471 -0.6305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8616 -0.2180 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1471 -1.4555 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5 10 1 0 0 6 7 1 0 0 7 8 2 0 0 1 12 1 0 0 8 9 1 0 0 12 13 1 0 0 9 10 1 0 0 2 14 1 0 0 5 6 1 0 0 14 15 1 0 0 10 11 2 0 0 3 16 1 0 0 8 18 1 0 0 16 17 1 0 0 2 3 1 0 0 3 6 2 0 0 1 2 2 0 0 5 4 2 0 0 4 1 1 0 0 18 19 1 0 0 18 20 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 280.23 > SC 1001 > C13H12O7 > 5,6,7-Trimethoxy-1-oxo-1H-isochromene-3-carboxylic acid $$$$ TBU TBU CDXL12 20 20 0 0 0 0 0 0 0 0999 V2000 0.0022 0.1785 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0011 -0.6489 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7158 -1.0617 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4323 -0.6484 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4294 0.1821 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7140 0.5913 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1474 -1.0598 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7137 -1.0608 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 -0.7123 0.5908 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7125 1.4158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4271 1.8282 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0018 1.8285 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1414 1.4155 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8402 1.8858 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7824 0.6421 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8568 1.1078 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4278 -0.6477 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7143 -1.8858 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1423 0.5973 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8568 0.1848 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 9 10 1 0 0 2 3 1 0 0 10 11 1 0 0 5 6 2 0 0 10 12 2 0 0 6 1 1 0 0 11 13 1 0 0 5 19 1 0 0 1 2 2 0 0 4 7 1 0 0 13 14 1 0 0 13 15 1 0 0 13 16 1 0 0 3 4 2 0 0 8 17 1 0 0 2 8 1 0 0 8 18 1 0 0 1 9 1 0 0 19 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 281.113 > CP-2086B > C13H20BNO5 > (5-methoxy-4-methyl-phenyl-2-boronic acid)-carbamic acid tert-butyl ester $$$$ CDXL12 21 23 0 0 0 0 0 0 0 0999 V2000 0.2772 0.8228 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0737 0.8228 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2886 1.6193 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6494 2.0962 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0099 1.6193 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6031 0.2410 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3996 0.3982 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6668 1.1948 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0852 1.7818 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7288 1.9913 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1997 0.1311 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0677 -0.6656 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3569 -1.3520 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1534 -1.3520 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0677 -2.0962 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0221 0.1970 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3762 0.9422 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1985 1.0081 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6668 0.3289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3127 -0.4163 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4904 -0.4822 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 8 9 2 0 0 3 9 1 0 0 4 5 1 0 0 5 10 2 0 0 1 5 1 0 0 1 11 1 0 0 11 16 1 0 0 11 12 1 0 0 1 2 1 0 0 12 13 1 0 0 2 3 2 0 0 13 14 1 0 0 3 4 1 0 0 13 15 2 0 0 2 6 1 0 0 6 7 2 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 16 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 281.306 > CP/9V-007 > C17H15NO3 > Acetic acid (2-oxo-2,3-dihydro-indol-1-yl)-phenyl-methyl ester $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 2.0625 1.5081 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2536 1.5081 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8249 0.8063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2536 0.0509 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0625 0.0509 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4963 0.8063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0159 0.8063 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6642 2.1026 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8249 -0.6510 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2536 -1.3527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1232 -0.2170 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2303 -1.2402 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0625 -1.3527 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8249 -2.1026 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.8464 0.8063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2589 0.0918 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0838 0.0918 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4963 -0.6227 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0838 -1.3372 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2589 -1.3372 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8464 -0.6227 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 9 10 1 0 0 4 5 1 0 0 9 11 1 0 0 5 6 2 0 0 9 12 1 0 0 1 6 1 0 0 10 13 1 0 0 10 14 2 0 0 3 7 1 0 0 7 15 2 0 0 15 16 1 0 0 1 2 2 0 0 2 8 1 0 0 2 3 1 0 0 4 9 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 16 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 281.349 > CP/9V-003 > C18H19NO2 > 2-[2-(Benzylidene-amino)-3-methyl-phenyl]-2-methyl-propionic acid $$$$ CDXL12 22 25 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -2.6813 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7150 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7123 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7150 -2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7123 -2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7150 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7150 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4273 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4273 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4273 -2.6813 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4273 -2.6813 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4273 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1450 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1450 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1450 -2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1450 -2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4273 2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7150 2.6813 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 7 1 0 0 3 1 1 0 0 4 1 2 0 0 5 1 1 0 0 6 4 1 0 0 7 5 2 0 0 8 3 2 0 0 9 8 1 0 0 10 4 1 0 0 11 5 1 0 0 12 7 1 0 0 13 6 1 0 0 14 9 1 0 0 15 9 2 0 0 16 11 2 0 0 17 10 2 0 0 18 17 1 0 0 19 16 1 0 0 20 15 1 0 0 21 14 2 0 0 22 20 2 0 0 6 2 2 0 0 12 19 2 0 0 18 13 2 0 0 21 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 281.351 > SC-7028 > C21H15N > 9 Styrylacridine $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 0.3575 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3603 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0726 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3603 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0726 -0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3575 1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7848 0.4126 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0726 1.6500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7876 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3575 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4999 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0726 2.4751 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4999 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7876 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0726 -2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3575 -2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3603 -2.4751 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4999 1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 2 1 0 0 5 2 1 0 0 6 3 2 0 0 7 1 1 0 0 8 3 1 0 0 9 7 1 0 0 10 5 2 0 0 11 4 2 0 0 12 4 1 0 0 13 5 1 0 0 14 8 1 0 0 15 9 1 0 0 16 10 1 0 0 17 13 2 0 0 18 11 1 0 0 19 12 2 0 0 20 19 1 0 0 21 17 1 0 0 21 16 2 0 0 18 20 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 282.334 > SC-3117 > C18H18O3 > 2-Methoxymethyl-3,3-diphenyl-acrylic acid methyl ester $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 0.2461 0.9596 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1664 0.2447 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0710 0.9596 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1664 1.6773 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8813 0.6571 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5788 -0.4674 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4835 1.6773 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5458 -0.1678 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4835 0.2447 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.5935 0.2447 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4037 -0.4674 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1664 -1.1823 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8813 1.4821 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5458 -0.9926 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3083 0.2447 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3083 0.6571 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5935 1.8945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8217 -1.1823 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5788 -1.8945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4037 -1.8945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3083 1.4821 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 2 0 0 5 2 1 0 0 6 2 1 0 0 7 3 2 0 0 8 2 1 0 0 9 3 1 0 0 10 5 2 0 0 11 6 2 0 0 12 6 1 0 0 13 5 1 0 0 14 8 1 0 0 15 9 1 0 0 16 10 1 0 0 17 13 2 0 0 18 11 1 0 0 19 12 2 0 0 20 19 1 0 0 21 17 1 0 0 20 18 2 0 0 16 21 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 282.334 > SC-3129 > C18H18O3 > 2-(Methoxy-diphenyl-methyl)-acrylic acid methyl ester $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.8563 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 0.6188 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -1.8563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -1.8563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 0.6188 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 1 4 2 0 0 1 5 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 6 11 2 0 0 3 6 1 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 12 17 2 0 0 3 12 1 0 0 19 20 1 0 0 18 19 1 0 0 2 18 1 0 0 5 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 282.334 > SC-3117 > C18H18O3 > 2-Methoxymethyl-3,3-diphenyl-acrylic acid methyl ester $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 1.0717 0.2467 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.1658 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.9908 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 1.0717 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 -0.1658 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.2467 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7697 -0.4678 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -1.1822 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7697 -1.8967 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5947 -1.8967 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0072 -1.1822 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5947 -0.4678 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.6592 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 1.4842 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 1.8967 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 1.4842 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 0.6592 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 0.2467 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0553 0.9612 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 1.6757 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 0.2467 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 1 4 2 0 0 1 5 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 7 12 2 0 0 6 7 1 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 13 18 2 0 0 6 13 1 0 0 19 20 1 0 0 6 19 1 0 0 2 6 1 0 0 5 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 282.334 > SC-3129 > C18H18O3 > 2-(Methoxy-diphenyl-methyl)-acrylic acid methyl ester $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -0.0368 0.8636 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0204 1.6697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7655 0.6285 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7548 0.4050 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7461 -0.5124 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.5429 0.8634 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2497 0.0665 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6965 2.1085 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6944 2.0521 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4271 1.7255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4606 0.9012 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8885 0.9592 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8549 1.7835 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1913 0.5179 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1242 2.1666 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4595 -0.9270 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1750 -0.5165 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8861 -1.7561 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1703 -2.1666 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8885 -0.9312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4570 -1.7519 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 1 2 1 0 0 4 6 2 0 0 5 16 1 0 0 1 3 1 0 0 2 8 1 0 0 1 4 1 0 0 2 9 2 0 0 8 10 1 0 0 1 7 1 0 0 10 11 2 0 0 12 13 1 0 0 10 15 1 0 0 11 14 1 0 0 14 12 2 0 0 13 15 2 0 0 16 17 2 0 0 18 19 1 0 0 16 21 1 0 0 17 20 1 0 0 20 18 2 0 0 19 21 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 282.337 > CP/6V-056 > C17H18N2O2 > 2,2-Dimethyl-N,N'-diphenyl-malonamide $$$$ CDXL12 22 25 0 0 0 0 0 0 0 0999 V2000 -1.4131 0.4065 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4131 -0.4065 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7056 -0.8394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0035 -0.4065 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0035 0.4065 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7056 0.8394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6987 -0.8394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4061 -0.4065 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4061 0.4065 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6987 0.8394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6987 -1.6644 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0158 -2.0770 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0158 -2.9020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6987 -3.3144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4131 -2.9020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4131 -2.0770 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6987 1.6644 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4131 2.0770 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4131 2.9020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6987 3.3144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0158 2.9020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0158 2.0770 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 11 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 5 10 1 0 0 10 17 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 11 16 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 20 21 1 0 0 21 22 2 0 0 17 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 282.339 > CP/10V-045 > C20H14N2 > 1,4-Diphenyl-phthalazine $$$$ CDXL12 22 25 0 0 0 0 0 0 0 0999 V2000 -1.0737 0.4106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0750 -0.4151 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3618 -0.8297 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3532 -0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3501 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3638 0.8199 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.4953 0.4098 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4967 -0.4156 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7828 -0.8298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7851 0.8187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0677 -0.8270 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0677 -1.6520 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4967 -1.6520 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4967 -0.8270 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7822 -2.0646 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7822 -0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0646 0.8270 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7790 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4935 1.6520 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7790 2.0646 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4935 0.8270 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0646 1.6520 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 1 10 1 0 0 10 7 2 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 3 4 2 0 0 7 8 1 0 0 5 17 1 0 0 8 9 2 0 0 4 11 1 0 0 9 2 1 0 0 11 12 2 0 0 13 14 1 0 0 11 16 1 0 0 12 15 1 0 0 15 13 2 0 0 14 16 2 0 0 17 18 2 0 0 19 20 1 0 0 17 22 1 0 0 18 21 1 0 0 21 19 2 0 0 20 22 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 282.339 > 1684-14-6 > CP/10V-078 > C20H14N2 > 2,3-Diphenyl-quinoxaline $$$$ CDXL12 19 19 0 0 0 0 0 0 0 0999 V2000 0.7095 0.8278 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0028 0.4152 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.4098 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7178 0.8250 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.4273 0.4152 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7150 -0.8222 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4245 -0.4098 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4329 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7178 -0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1422 0.8278 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7206 -1.6473 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1422 1.6528 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4273 -0.4043 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1450 0.8278 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8545 2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0083 -2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1368 -0.8222 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8545 0.4152 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8545 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 2 1 0 0 5 1 1 0 0 6 3 2 0 0 7 5 2 0 0 8 4 1 0 0 9 3 1 0 0 10 5 1 0 0 11 9 1 0 0 12 10 1 0 0 13 8 1 0 0 14 8 2 0 0 15 12 1 0 0 16 11 1 0 0 17 13 2 0 0 18 14 1 0 0 19 18 2 0 0 17 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 282.355 > SC-5101 > C14H18O4S > 2-Phenylsulfanyl-succinic acid diethyl ester $$$$ CDXL12 19 19 0 0 0 0 0 0 0 0999 V2000 1.0717 -1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -1.8562 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 -0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.2063 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 -1.0312 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.2063 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 1.8562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5005 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5005 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5005 -1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2150 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2150 -1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 1 5 2 0 0 1 6 1 0 0 4 7 2 0 0 4 8 1 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 10 15 2 0 0 9 10 1 0 0 2 9 1 0 0 16 17 1 0 0 6 16 1 0 0 18 19 1 0 0 8 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 282.355 > SC-5101 > C14H18O4S > 2-Phenylsulfanyl-succinic acid diethyl ester $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 -2.7575 0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0131 0.2111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2131 0.0001 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7908 0.7445 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.3854 0.7445 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5908 0.9610 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0131 1.6502 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2019 1.2779 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7908 1.8612 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3814 1.8612 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4741 -0.4778 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4741 -1.2779 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2259 -0.0555 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0519 -1.8612 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0593 -1.8612 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6426 0.8556 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6921 0.0321 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3311 1.3101 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.7575 1.3957 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0690 0.9412 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 11 1 0 0 6 5 1 1 0 11 12 1 0 0 4 6 1 0 0 11 13 2 0 0 2 1 1 6 0 12 14 1 0 0 6 7 1 0 0 12 15 1 0 0 2 7 1 0 0 3 4 1 0 0 4 8 1 0 0 8 9 1 0 0 1 5 1 0 0 8 10 1 0 0 8 16 1 0 0 16 17 2 0 0 16 18 1 0 0 18 20 1 0 0 19 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 282.379 > CP/4V-006 > C15H26N2O3 > 2-(3-Isobutyryl-2,3-diaza-bicyclo[2.2.1]hept-2-yl)-2-methyl-propionic acid ethyl ester $$$$ CDXL12 16 18 0 0 0 0 0 0 0 0999 V2000 0.4015 -0.4140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0853 0.2600 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8716 0.0104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0853 -1.0754 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2251 -0.4140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8798 -0.8216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9672 0.3723 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0488 -0.4140 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.5913 0.4140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5913 1.2377 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1.6370 -1.1253 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5913 -1.2377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3026 -0.8258 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3026 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3026 0.3723 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6370 0.8590 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 2 1 0 0 4 1 1 0 0 5 1 1 0 0 6 4 1 0 0 7 5 1 0 0 8 5 1 0 0 9 3 2 0 0 10 9 1 0 0 11 5 1 0 0 12 6 2 0 0 13 12 1 0 0 14 9 1 0 0 15 8 1 0 0 16 7 1 0 0 3 6 1 0 0 15 16 1 0 0 14 13 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 283.118 > SC-1201 > C12H11BrO3 > 4-Bromo-2-(2-methyl-[1,3]dioxolan-2-yl)-benzofuran $$$$ CDXL12 16 18 0 0 0 0 0 0 0 0999 V2000 -2.1618 0.6215 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1618 -0.1892 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4593 -0.6215 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7566 -0.1892 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7566 0.6215 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4593 1.0540 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0541 -0.6215 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7026 -0.1892 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7026 0.6215 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4052 -0.6215 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1077 -0.1892 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8107 -1.1620 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1891 -1.9185 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9997 -1.8105 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1618 -0.9999 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4593 1.9185 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 8 9 2 0 0 5 9 1 0 0 8 10 1 0 0 1 2 1 0 0 10 11 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 2 0 0 5 6 1 0 0 10 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 10 15 1 0 0 1 6 2 0 0 6 16 1 0 0 4 7 1 0 0 7 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 283.118 > CP-1167 > C12H11BrO3 > 4-Bromo-2-(2-methyl-[1,3]dioxolan-2-yl)-benzofuran $$$$ CDXL12 20 20 0 0 0 0 0 0 0 0999 V2000 -1.4212 -0.2124 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4224 -1.0398 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7075 -1.4526 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0088 -1.0393 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0059 -0.2088 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7093 0.2003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7176 0.2083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7135 1.0333 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4301 -0.2041 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1426 0.2125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 1.0375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0032 1.4458 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7198 1.0375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0074 2.2708 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8551 -0.1999 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1406 -1.4458 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -2.8551 -1.0333 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -2.1406 -2.2708 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7176 -1.4499 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4321 -1.0374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 9 1 0 0 4 5 1 0 0 9 10 1 0 0 2 3 1 0 0 10 11 2 0 0 5 6 2 0 0 8 12 1 0 0 6 1 1 0 0 12 13 1 0 0 2 16 1 0 0 12 14 2 0 0 1 2 2 0 0 10 15 1 0 0 5 7 1 0 0 4 19 1 0 0 3 4 2 0 0 7 8 1 0 0 16 17 1 0 0 16 18 2 0 0 19 20 1 0 0 M CHG 2 16 1 17 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 283.234 > 198821-77-1 > CP-2040 > C12H13NO7 > Acetic acid acetoxy-(2-methoxy-4-nitro-phenyl)-methyl ester $$$$ CDXL12 21 24 0 0 0 0 0 0 0 0999 V2000 -0.0238 -0.2220 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7270 0.1957 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6899 0.1745 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7058 1.0204 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3983 -0.2484 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7163 0.9992 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4353 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0079 1.4274 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4353 1.3957 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4248 1.4433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1121 0.1427 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1492 1.0362 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0397 -1.0468 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1492 0.2115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3719 -1.0732 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1333 0.9675 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4353 -1.0256 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8629 -0.2009 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8629 1.3640 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1492 -1.4433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8629 -1.0256 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 3 1 0 0 6 3 1 0 0 7 2 1 0 0 8 6 1 0 0 9 6 1 0 0 10 4 1 0 0 11 5 1 0 0 12 14 1 0 0 13 1 2 0 0 14 7 1 0 0 15 5 2 0 0 16 9 1 0 0 17 7 2 0 0 18 14 2 0 0 19 16 1 0 0 20 17 1 0 0 21 20 2 0 0 8 4 1 0 0 16 11 1 0 0 12 10 2 0 0 21 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 283.322 > CP/10V-100 > C17H17NO3 > 9-Methyl-6a,7,7a,9,10,11a-hexahydro-8-oxa-12a-aza-benzo[a]anthracene-11,12-dione $$$$ CDXL12 21 23 0 0 0 0 0 0 0 0999 V2000 0.3528 0.6228 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0583 0.1898 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0583 -0.6174 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3528 0.1898 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3528 -0.6174 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3528 -1.0503 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3528 1.4406 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3528 1.8681 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1171 0.6228 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1171 1.4406 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7532 0.6228 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3528 -1.8681 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1652 -0.4089 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1171 -1.0503 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0583 1.8681 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8120 0.1898 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8120 1.8681 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5176 0.1898 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7532 1.4406 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5176 0.6228 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5176 1.4406 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 1 1 0 0 5 4 1 0 0 6 5 1 0 0 7 1 1 0 0 8 7 2 0 0 9 4 1 0 0 10 8 1 0 0 11 2 2 0 0 12 6 2 0 0 13 5 1 0 0 14 5 1 0 0 15 7 1 0 0 16 9 2 0 0 17 10 2 0 0 18 11 1 0 0 19 11 1 0 0 20 16 1 0 0 21 17 1 0 0 10 9 1 0 0 3 6 1 0 0 20 21 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 283.365 > CP/10V-057 > C18H21NO2 > 1-Isopropylidene-4,4,10-trimethyl-4,4a-dihydro-2-oxa-10a-aza-phenanthren-3-one $$$$ CDXL12 21 23 0 0 0 0 0 0 0 0999 V2000 -0.0292 0.2681 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0292 -0.5389 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6770 0.7035 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6770 -0.9689 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4203 0.2681 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4203 -0.5389 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6770 1.5106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7248 0.7035 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6186 -1.1336 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0292 1.9406 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7248 1.5106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0945 -1.0699 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4203 1.0804 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9671 0.8628 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1743 0.0505 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4256 0.2681 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4256 -0.9106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6186 -1.9406 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4256 1.9406 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1743 0.7035 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1743 1.5106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 3 1 0 0 6 5 1 0 0 7 3 1 0 0 8 1 1 0 0 9 2 2 0 0 10 11 1 0 0 11 8 1 0 0 12 6 2 0 0 13 3 1 0 0 14 5 1 0 0 15 5 1 0 0 16 8 2 0 0 17 9 1 0 0 18 9 1 0 0 19 11 2 0 0 20 16 1 0 0 21 20 2 0 0 10 7 2 0 0 6 4 1 0 0 19 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 283.365 > CP/8V-034 > C18H21NO2 > 1-Isopropylidene-4,4,4a-trimethyl-4,4a-dihydro-[1,3]oxazino[3,4-a]quinolin-3-one $$$$ CDXL12 21 23 0 0 0 0 0 0 0 0999 V2000 0.3276 0.3010 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3809 -0.1305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0254 -0.1305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0254 -0.9456 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3276 1.1054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3809 -0.9456 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3276 -1.3770 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3809 1.5368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1320 0.3010 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1320 1.1054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7285 0.3010 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7285 -1.3770 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0254 1.5368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1905 -0.7324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9669 -1.5368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8351 -0.1305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8351 1.5368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7285 1.1054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5329 0.0772 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5329 0.3010 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5329 1.1054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 1 0 0 5 1 1 0 0 6 2 1 0 0 7 4 1 0 0 8 5 2 0 0 9 2 1 0 0 10 8 1 0 0 11 3 2 0 0 12 4 2 0 0 13 5 1 0 0 14 6 1 0 0 15 6 1 0 0 16 9 2 0 0 17 10 2 0 0 18 11 1 0 0 19 11 1 0 0 20 16 1 0 0 21 17 1 0 0 10 9 1 0 0 7 6 1 0 0 20 21 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 283.365 > CP/8V-063 > C18H21NO2 > 1-Isopropylidene-4,4,10-trimethyl-4,4a-dihydro-3-oxa-10a-aza-phenanthren-2-one $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 1.7873 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0724 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7845 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0724 0.8249 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.4995 0.8249 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3548 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3574 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7873 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7845 1.6498 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3574 1.6498 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4995 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0724 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0724 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4995 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0724 2.0623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4995 2.0623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7845 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4995 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4995 -1.6498 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0724 -1.6498 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7873 -2.0623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 7 1 0 0 3 2 2 0 0 4 1 1 0 0 5 1 2 0 0 6 4 1 0 0 7 6 1 0 0 8 1 1 0 0 9 3 1 0 0 10 7 1 0 0 11 3 1 0 0 12 2 1 0 0 13 8 2 0 0 14 8 1 0 0 15 9 1 0 0 16 9 1 0 0 17 12 2 0 0 18 17 1 0 0 19 14 2 0 0 20 13 1 0 0 21 19 1 0 0 20 21 2 0 0 11 18 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 283.365 > SC-4117 > C18H21NO2 > N-[2-Hydroxy-2-(2-isopropyl-phenyl)-ethyl]-benzamide $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5007 -1.8563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2151 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2151 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5007 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.6187 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2151 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2151 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 1.8563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -1.4438 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 7 1 0 0 2 7 2 0 0 1 8 2 0 0 1 9 1 0 0 10 11 1 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 12 17 2 0 0 18 19 1 0 0 18 20 1 0 0 13 18 1 0 0 11 12 1 0 0 11 21 1 0 0 9 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 283.365 > SC-4117 > C18H21NO2 > N-[2-Hydroxy-2-(2-isopropyl-phenyl)-ethyl]-benzamide $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -2.4769 0.2161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2337 -0.2162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2337 -1.0270 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4769 -1.4593 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7744 -1.0270 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7744 -0.2162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4769 1.0268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2337 1.4593 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.2161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7744 1.4593 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3151 -0.2162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3876 0.2161 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 1.0268 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0903 -0.2162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0903 -1.0270 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8047 0.1963 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5192 -0.2162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2337 0.1963 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2337 1.0213 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5192 1.4337 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8047 1.0213 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 9 13 1 0 0 12 14 1 0 0 14 16 1 0 0 1 7 1 0 0 14 15 2 0 0 1 2 2 0 0 7 8 1 0 0 2 3 1 0 0 6 9 1 0 0 3 4 2 0 0 7 10 1 0 0 4 5 1 0 0 9 11 1 0 0 5 6 2 0 0 11 12 1 0 0 1 6 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 16 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 283.365 > CP-1014 > C18H21NO2 > N-[2-Hydroxy-2-(2-isopropyl-phenyl)-ethyl]-benzamide $$$$ CDXL12 21 21 0 0 0 0 0 0 0 0999 V2000 0.0027 0.2063 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7123 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7150 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0027 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7123 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4301 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4301 0.2063 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7150 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4301 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4301 -2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1424 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1424 -2.6813 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7150 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4301 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4301 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7150 2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4301 -2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1424 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4301 2.6813 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1424 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1424 2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 2 1 0 0 6 3 1 0 0 7 2 2 0 0 8 3 1 0 0 9 5 2 0 0 10 9 1 0 0 11 6 2 0 0 12 10 2 0 0 13 4 1 0 0 14 8 1 0 0 15 13 2 0 0 16 13 1 0 0 17 14 1 0 0 18 14 1 0 0 19 16 2 0 0 20 15 1 0 0 21 19 1 0 0 20 21 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 283.408 > SC-3401 > C19H25NO > Penta-2,4-dienoic acid benzyl-(1-isobutyl-allyl)-amide $$$$ CDXL12 21 23 0 0 0 0 0 0 0 0999 V2000 0.1114 -0.6916 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3699 -1.3544 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3699 -0.0234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1591 -1.1041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1591 -0.2791 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9364 -0.6916 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1196 -2.1437 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1196 0.7659 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8687 -1.5167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8687 0.1334 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3489 0.0234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6999 1.3461 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1739 0.0234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9364 0.7412 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5865 -0.2791 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5865 -1.1041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4854 2.1437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4975 1.1317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3489 1.4535 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5865 0.7412 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1739 1.4535 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 3 1 0 0 6 1 1 0 0 7 2 2 0 0 8 3 1 0 0 9 4 1 0 0 10 5 1 0 0 11 6 1 0 0 12 8 1 0 0 13 11 2 0 0 14 11 1 0 0 15 10 1 0 0 16 9 1 0 0 17 12 1 0 0 18 12 1 0 0 19 14 2 0 0 20 13 1 0 0 21 19 1 0 0 4 5 2 0 0 15 16 1 0 0 20 21 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 283.408 > SC-3406 > C19H25NO > 2-Benzyl-3-isobutyl-2,3,4,5,6,7-hexahydro-isoindol-1-one $$$$ CDXL12 21 21 0 0 0 0 0 0 0 0999 V2000 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5007 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2151 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -1.6500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.4125 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2151 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 2 0 0 1 6 2 0 0 8 9 1 0 0 9 10 2 0 0 11 12 1 0 0 12 13 1 0 0 12 14 1 0 0 8 11 1 0 0 7 8 1 0 0 15 16 1 0 0 16 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 20 21 1 0 0 16 21 2 0 0 7 15 1 0 0 1 7 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 283.408 > SC-3401 > C19H25NO > Penta-2,4-dienoic acid benzyl-(1-isobutyl-allyl)-amide $$$$ CDXL12 21 23 0 0 0 0 0 0 0 0999 V2000 -0.3732 1.3663 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1117 0.6989 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3732 0.0314 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1578 0.2864 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8723 -0.1261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5867 0.2864 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5867 1.1114 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8723 1.5239 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1578 1.1114 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1182 2.1509 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1182 -0.7532 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6703 -1.3663 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4772 -1.1947 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4153 -2.1509 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9367 0.6989 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3492 -0.0156 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1742 -0.0156 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5867 -0.7301 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1742 -1.4446 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3492 -1.4446 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9367 -0.7301 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 1 9 1 0 0 4 9 2 0 0 1 10 2 0 0 11 12 1 0 0 12 13 1 0 0 12 14 1 0 0 3 11 1 0 0 15 16 1 0 0 16 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 20 21 1 0 0 16 21 2 0 0 2 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 283.408 > SC-3406 > C19H25NO > 2-Benzyl-3-isobutyl-2,3,4,5,6,7-hexahydro-isoindol-1-one $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 1.4299 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7149 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4299 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7122 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4299 1.6498 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0027 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7149 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7122 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0027 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1421 0.4125 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4299 -1.6498 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -1.0174 -1.5343 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8422 -0.1072 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1421 -1.2374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1421 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4299 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 4 1 0 0 4 9 1 0 0 5 1 2 0 0 6 2 2 0 0 7 2 1 0 0 8 6 1 0 0 9 7 2 0 0 10 1 1 0 0 11 16 1 0 0 12 3 1 0 0 13 3 1 0 0 14 3 1 0 0 15 10 1 0 0 16 15 1 0 0 8 4 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 284.192 > SC-4108 > C13H18BrNO > N-(2-Bromo-ethyl)-4-tert-butyl-benzamide $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 1.6499 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.4125 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2150 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2150 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5005 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2150 0.8250 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 7 1 0 0 2 7 2 0 0 1 8 2 0 0 1 9 1 0 0 10 11 1 0 0 10 13 1 0 0 10 12 1 0 0 5 10 1 0 0 14 15 1 0 0 15 16 1 0 0 9 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 284.192 > SC-4108 > C13H18BrNO > N-(2-Bromo-ethyl)-4-tert-butyl-benzamide $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 0.2474 0.9596 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1650 0.2447 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0724 0.9596 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1650 1.6773 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.5775 -0.4674 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8826 0.6571 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4848 1.6773 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5471 -0.1678 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4848 0.2447 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4023 -0.4674 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1650 -1.1823 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5920 0.2447 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8826 1.4821 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5471 -0.9926 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3097 0.2447 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3097 0.6571 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8148 -1.1823 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5775 -1.8945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5920 1.8945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3097 1.4821 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4023 -1.8945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 2 0 0 5 2 1 0 0 6 2 1 0 0 7 3 2 0 0 8 2 1 0 0 9 3 1 0 0 10 5 2 0 0 11 5 1 0 0 12 6 2 0 0 13 6 1 0 0 14 8 1 0 0 15 9 1 0 0 16 12 1 0 0 17 10 1 0 0 18 11 2 0 0 19 13 2 0 0 20 19 1 0 0 21 18 1 0 0 20 16 2 0 0 17 21 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 284.307 > SC-3118 > C17H16O4 > 3-Methoxy-2-oxo-3,3-diphenyl-propionic acid methyl ester $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 1.0717 -0.2467 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.1658 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.2467 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -1.0717 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 0.1658 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.6592 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -0.2467 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -0.6592 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -1.4842 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -1.8967 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -1.4842 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7697 0.4678 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5947 0.4678 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0072 1.1822 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5947 1.8967 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7697 1.8967 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 1.1822 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.9908 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0553 -0.9612 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -1.6756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 -0.2467 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 1 4 2 0 0 1 5 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 6 11 2 0 0 3 6 1 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 12 17 2 0 0 3 12 1 0 0 2 18 2 0 0 19 20 1 0 0 3 19 1 0 0 5 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 284.307 > SC-3118 > C17H16O4 > 3-Methoxy-2-oxo-3,3-diphenyl-propionic acid methyl ester $$$$ CDXL12 21 23 0 0 0 0 0 0 0 0999 V2000 -2.5816 0.6562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5816 -0.1688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8695 -0.5771 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8695 1.0729 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1574 0.6562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1575 -0.1653 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3762 -0.4192 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1067 0.2454 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3762 0.9099 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1212 1.6947 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1213 -1.2038 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.9317 0.2454 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8695 1.8980 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8680 -1.4021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5817 -1.8161 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3442 -0.4690 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9317 -1.1835 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1693 -1.8980 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5817 -1.1835 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3442 -1.8980 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1693 -0.4690 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 14 15 1 0 0 3 6 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 5 1 0 0 5 4 1 0 0 9 10 2 0 0 5 6 1 0 0 7 11 2 0 0 8 12 1 0 0 12 16 1 0 0 1 2 2 0 0 4 13 1 0 0 1 4 1 0 0 3 14 1 0 0 2 3 1 0 0 16 17 2 0 0 18 19 1 0 0 16 21 1 0 0 17 20 1 0 0 20 18 2 0 0 19 21 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 284.35 > SC-8002 > C18H20O3 > 2-Benzyl-4-hydroxymethyl-7-methyl-3a,4,7,7a-tetrahydro-indene-1,3-dione $$$$ CDXL12 22 25 0 0 0 0 0 0 0 0999 V2000 -0.3644 -0.2082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3602 0.2040 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3602 1.4619 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0850 0.2040 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3602 1.0412 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0767 1.0412 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3644 -1.0329 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0767 1.4452 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7971 -0.2040 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7971 1.4535 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0850 -1.4410 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3435 -1.4410 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7888 1.0286 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0767 2.2656 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5093 0.2082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5093 1.0329 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3435 -2.2656 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5010 1.4410 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7888 2.6779 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0850 -2.2573 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3727 -2.6779 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5093 2.2656 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 6 1 0 0 4 1 1 0 0 5 2 1 0 0 6 4 1 0 0 7 1 1 0 0 8 5 1 0 0 9 4 2 0 0 10 6 2 0 0 11 7 2 0 0 12 7 1 0 0 13 8 2 0 0 14 8 1 0 0 15 9 1 0 0 16 15 2 0 0 17 12 2 0 0 18 13 1 0 0 19 14 2 0 0 20 11 1 0 0 21 17 1 0 0 22 19 1 0 0 5 3 1 0 0 20 21 2 0 0 10 16 1 0 0 18 22 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 284.351 > SC-4012 > C21H16O > 2,4-Diphenyl-2H-chromene $$$$ CDXL12 22 25 0 0 0 0 0 0 0 0999 V2000 -2.4989 1.0212 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5001 0.1948 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7860 -0.2176 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7878 1.4335 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0733 1.0248 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0699 0.1973 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3555 -0.2112 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3601 0.2032 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3567 1.0306 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3623 1.4438 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3533 -1.0352 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0681 -1.4464 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0662 -2.2697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3509 -2.6806 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3640 -2.2622 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3586 -1.4403 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0711 1.4432 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7856 1.0306 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5001 2.2681 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7856 2.6806 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5001 1.4432 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0711 2.2681 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 15 16 2 0 0 16 11 1 0 0 9 17 1 0 0 4 1 1 0 0 5 10 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 5 6 1 0 0 7 11 1 0 0 11 12 2 0 0 2 3 1 0 0 12 13 1 0 0 3 6 2 0 0 13 14 2 0 0 1 2 2 0 0 14 15 1 0 0 5 4 2 0 0 17 18 2 0 0 19 20 1 0 0 17 22 1 0 0 18 21 1 0 0 21 19 2 0 0 20 22 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 284.351 > SC-4013 > C21H16O > 2,4-Diphenyl-4H-chromene $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -2.0056 1.5961 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0056 0.7172 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2940 0.3289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5770 0.7172 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5770 1.5961 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2940 1.9788 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7228 1.9788 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2373 1.9464 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2940 -0.5498 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0271 0.1134 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1940 -0.6578 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5231 -1.1539 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1809 -0.6038 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8521 0.1134 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.5231 -1.9788 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8978 -0.1618 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1190 0.6039 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6097 0.2212 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7228 -0.5498 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8978 -1.0460 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6123 -1.4585 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 13 14 1 0 0 10 14 2 0 0 1 7 1 0 0 12 15 2 0 0 1 2 2 0 0 13 16 1 0 0 13 20 1 0 0 5 8 1 0 0 16 17 1 0 0 2 3 1 0 0 16 18 1 0 0 3 9 1 0 0 16 19 1 0 0 3 4 2 0 0 4 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 20 21 3 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 284.353 > CP/6V-032 > C17H20N2O2 > 4-tert-Butyl-5-oxo-2-(2,4,6-trimethyl-phenyl)-4,5-dihydro-oxazole-4-carbonitrile $$$$ CDXL12 22 25 0 0 0 0 0 0 0 0999 V2000 -2.7103 0.8567 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7103 0.0469 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0072 -0.3844 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3041 0.0469 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3041 0.8567 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0072 1.2935 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4945 -0.2194 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0629 0.4252 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4945 1.1283 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7467 0.2121 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9638 -0.5838 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3830 -1.1699 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6000 -1.9658 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3978 -2.1757 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9786 -1.5898 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7616 -0.7939 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3300 0.7954 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1270 0.5819 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7103 1.1653 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4968 1.9622 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6999 2.1757 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1166 1.5924 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 5 9 1 0 0 3 4 2 0 0 8 10 1 0 0 10 17 1 0 0 10 11 1 0 0 4 5 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 11 16 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 20 21 1 0 0 21 22 2 0 0 17 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 284.354 > CP/3V-014 > C20H16N2 > 2-Benzhydryl-1H-benzoimidazole $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 -1.1917 0.1483 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1972 1.5733 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1917 -0.6754 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4805 -1.0873 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.3982 -0.0659 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6090 0.8650 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4558 -1.9357 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9879 -0.0659 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8100 0.6507 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2746 -2.3284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3998 0.6507 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2279 -0.6645 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.9747 -1.8918 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1505 -2.3724 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3158 0.3460 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9830 2.3724 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9550 1.8891 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6996 -2.2817 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.3998 -1.8451 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 1 0 0 5 1 1 0 0 6 2 1 0 0 7 4 1 0 0 8 1 1 0 0 9 5 1 0 0 10 7 1 0 0 11 8 1 0 0 12 4 2 0 0 13 10 2 0 0 14 7 2 0 0 15 5 1 0 0 16 2 1 0 0 17 2 1 0 0 18 13 1 0 0 19 18 1 0 0 11 6 1 0 0 9 6 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 284.414 > SC-5112 > C15H24O3S > 1-(4-Methoxy-buta-1,3-diene-2-sulfinylmethyl)-7,7-dimethyl-bicyclo[2.2.1]heptan-2-ol $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 1.7020 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7020 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4165 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1309 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1309 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4165 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5846 0.1220 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9876 1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.2991 -0.2905 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5846 -0.7030 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9876 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2732 -0.0000 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.2732 0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4413 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4413 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1558 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8702 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5846 -0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.2991 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 1 6 1 0 0 1 7 1 0 0 4 7 1 0 0 2 8 1 0 0 7 9 1 0 0 7 10 1 0 0 12 13 2 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 12 15 1 0 0 18 19 1 0 0 17 18 1 0 0 11 12 1 0 0 1 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 284.414 > SC-5112 > C15H24O3S > 1-(4-Methoxy-buta-1,3-diene-2-sulfinylmethyl)-7,7-dimethyl-bicyclo[2.2.1]heptan-2-ol $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 0.7204 0.8311 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7151 0.0078 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4243 -0.4066 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1392 0.0011 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1405 0.8276 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4308 1.2382 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1380 0.8228 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1391 -0.0046 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4243 -0.4176 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7079 -0.0042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7107 0.8264 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4261 1.2355 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0022 1.2416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8522 -0.4139 0.0000 Si 0 0 0 0 0 0 0 2 0 0 0 0 -2.8539 -0.4166 0.0000 Si 0 0 0 0 0 0 0 2 0 0 0 0 2.8493 -1.2389 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5681 -0.0039 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5681 -0.0036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8546 -1.2416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 7 1 0 0 11 13 1 0 0 13 1 1 0 0 4 14 1 0 0 8 15 1 0 0 14 16 1 0 0 14 17 1 0 0 15 18 1 0 0 15 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 284.543 > 1-014 > C17H24Si2 > di(4-(dimethylsilyl)-phenyl)methane $$$$ CDXL12 21 23 0 0 0 0 0 0 0 0999 V2000 -0.2842 -2.0041 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3850 -1.5216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1282 -0.7333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6967 -0.7333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9535 -1.5216 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6129 -0.0657 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 1.4364 -0.0664 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6910 0.7182 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0234 1.2029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3562 0.7176 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0991 1.4374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4866 0.5083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7324 1.6208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8032 2.0041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1693 -1.7777 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1814 -0.0657 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8455 0.6878 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1508 1.2695 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4866 0.5160 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3302 1.3555 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0019 -0.1516 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 8 9 1 0 0 9 10 1 0 0 10 6 1 0 0 5 1 1 0 0 8 11 1 0 0 2 15 1 0 0 8 12 1 0 0 4 16 1 0 0 9 13 1 0 0 9 14 1 0 0 3 6 1 0 0 6 7 1 0 0 4 5 2 0 0 2 3 2 0 0 1 2 1 0 0 3 4 1 0 0 7 8 1 0 0 16 17 2 0 0 18 19 1 0 0 16 21 1 0 0 17 20 1 0 0 20 18 2 0 0 19 21 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 285.146 > CP-2103B > C16H20BNO3 > 5-Methyl-3-phenyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-isoxazole $$$$ CDXL12 18 14 0 0 0 0 0 0 0 0999 V2000 0.0080 -0.6610 0.0000 Fe 0 0 0 0 0 0 0 2 0 0 0 0 0.0026 -1.4830 0.0000 C 0 5 0 0 0 0 0 2 0 0 0 0 -0.0027 -2.3102 0.0000 O 0 3 0 0 0 0 0 2 0 0 0 0 -0.5806 -1.2390 0.0000 C 0 5 0 0 0 0 0 2 0 0 0 0 -1.1641 -1.8224 0.0000 O 0 3 0 0 0 0 0 2 0 0 0 0 0.5860 -1.2390 0.0000 C 0 5 0 0 0 0 0 2 0 0 0 0 1.1641 -1.8224 0.0000 O 0 3 0 0 0 0 0 2 0 0 0 0 0.8291 1.5943 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6564 1.5943 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0647 2.3102 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4101 0.8784 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0647 0.8784 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4149 0.8784 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8272 1.5928 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0647 0.8784 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6522 0.1640 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6522 1.5928 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8272 0.1640 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 3 0 0 4 5 3 0 0 6 7 3 0 0 8 9 1 0 0 9 10 1 0 0 8 11 2 0 0 11 13 1 0 0 9 12 2 0 0 13 14 2 0 0 15 16 1 0 0 13 18 1 0 0 14 17 1 0 0 17 15 2 0 0 16 18 2 0 0 M CHG 6 2 -1 3 1 4 -1 5 1 6 -1 7 1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 286.061 > CP/5V-029 > C13H10FeO4 > eta 4 (4-Phenyl-but-3-en-2-one) Iron (0) tricarbonyl $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 0.5873 -0.8149 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -0.1165 -1.2276 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.8413 -0.8149 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1270 0.4233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5873 0.0105 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8413 0.0105 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3017 -1.2276 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1323 1.2382 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5557 -1.2382 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5557 0.4127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2700 -0.8255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2700 0.0105 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2700 -0.7937 0.0000 I 0 5 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 2 1 0 0 4 5 2 0 0 5 1 1 0 0 6 4 1 0 0 7 1 1 0 0 8 4 1 0 0 9 3 2 0 0 10 6 2 0 0 11 9 1 0 0 12 10 1 0 0 3 6 1 0 0 11 12 2 0 0 M CHG 2 1 1 13 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 286.112 > CP/10V-065 > C10H11IN2 > 2,4-Dimethyl-cinnolin-2-ium; iodide $$$$ CDXL12 17 19 0 0 0 0 0 0 0 0999 V2000 -0.7587 1.0484 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7629 0.2234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0204 -0.0356 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.5087 0.6295 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0271 1.2993 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1851 1.0488 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1862 0.2214 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4714 -0.1914 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4732 1.4616 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4246 -0.7471 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8996 1.4611 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1.2496 -0.7471 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6621 -1.4616 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8996 -0.7471 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4871 -0.0326 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4871 -1.4616 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6621 -0.0326 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 4 1 0 0 1 9 2 0 0 9 6 1 0 0 4 5 2 0 0 3 10 1 0 0 5 1 1 0 0 6 11 1 0 0 10 12 1 0 0 1 2 1 0 0 6 7 2 0 0 2 3 1 0 0 7 8 1 0 0 8 2 2 0 0 12 13 2 0 0 14 15 1 0 0 12 17 1 0 0 13 16 1 0 0 16 14 2 0 0 15 17 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 286.166 > 10075-51-1 > CP-2065 > C15H12BrN > 1-Benzyl-5-bromo-1H-indole $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 1.0717 0.2467 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.1658 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.2467 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 1.0717 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 -0.1658 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.6592 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 0.2467 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 0.6592 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 1.4842 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 1.8967 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 1.4842 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7697 -0.4678 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5947 -0.4678 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0072 -1.1822 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5947 -1.8967 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7697 -1.8967 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -1.1822 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0553 0.9612 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 1.6757 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.9908 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 0.2467 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 1 4 2 0 0 1 5 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 6 11 2 0 0 3 6 1 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 12 17 2 0 0 3 12 1 0 0 18 19 1 0 0 3 18 1 0 0 2 20 1 0 0 5 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 286.322 > 178306-47-3 > SC-3112 > C17H18O4 > 2-Hydroxy-3-methoxy-3,3-diphenyl-propionic acid methyl ester $$$$ CDXL12 22 25 0 0 0 0 0 0 0 0999 V2000 -1.5344 -1.7475 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9510 -1.1600 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7385 -1.5308 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7427 -0.7058 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1594 -0.1183 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1635 -0.9433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6323 -1.1558 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0260 -1.9433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8448 -1.9517 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5063 -0.3934 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5551 0.2942 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2695 -0.1183 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9840 1.1192 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2695 1.5317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9840 0.2942 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5551 1.1192 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6628 0.5353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3485 1.2981 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6696 1.8426 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9840 1.0798 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8519 1.9517 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4806 0.4262 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 4 1 0 0 3 8 1 0 0 8 9 1 0 0 7 9 2 0 0 4 5 1 0 0 4 10 2 0 0 5 17 1 0 0 5 11 1 0 0 3 1 1 6 0 5 6 1 0 0 6 2 1 1 0 1 2 2 0 0 6 7 1 0 0 11 12 2 0 0 13 14 1 0 0 11 16 1 0 0 12 15 1 0 0 15 13 2 0 0 14 16 2 0 0 17 18 2 0 0 19 20 1 0 0 17 22 1 0 0 18 21 1 0 0 21 19 2 0 0 20 22 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 286.367 > CP/4V-049 > C21H18O > 7,7-Diphenyl-bicyclo[3.2.2]nona-2,8-dien-6-one $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -1.4785 1.6465 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4796 0.8197 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7652 0.4071 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7670 2.0591 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0520 1.6502 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0532 0.8222 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6594 0.4095 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.3775 0.8202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3787 1.6482 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6617 2.0655 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6617 2.8900 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6570 -0.4151 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.1695 -0.4106 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4796 -0.4148 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6570 -1.2401 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0575 -1.6525 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6570 -2.8900 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3714 -2.4775 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0575 -2.4775 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3714 -1.6525 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 5 6 1 0 0 10 11 2 0 0 7 12 1 0 0 12 15 1 0 0 2 3 1 0 0 12 13 2 0 0 3 6 2 0 0 12 14 2 0 0 1 2 2 0 0 5 4 2 0 0 4 1 1 0 0 5 10 1 0 0 6 7 1 0 0 15 16 2 0 0 17 18 1 0 0 15 20 1 0 0 16 19 1 0 0 19 17 2 0 0 18 20 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 287.334 > CP/6V-052 > C15H13NO3S > 1-Benzenesulfonyl-2,3-dihydro-1H-quinolin-4-one $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -2.5092 1.5324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5092 0.7225 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8060 0.2910 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1082 0.7225 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1082 1.5324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8060 1.9637 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 0.2910 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 0.7225 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 1.5324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 1.9637 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0548 0.2910 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0548 -0.5188 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8060 0.7225 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8060 1.5324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5092 0.2910 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 -0.5188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2147 -0.5188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9430 -1.1101 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0266 -1.2753 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4280 -1.9637 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8502 -1.3247 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 16 17 1 0 0 4 7 1 0 0 16 18 1 0 0 16 19 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 2 0 0 5 10 1 0 0 4 5 1 0 0 8 11 1 0 0 5 6 2 0 0 11 12 2 0 0 1 6 1 0 0 11 13 1 0 0 13 14 1 0 0 1 2 2 0 0 13 15 1 0 0 2 3 1 0 0 7 16 1 0 0 19 20 2 0 0 19 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 287.354 > CP/8V-052 > C17H21NO3 > 2-(2-Isobutyryl-1,2-dihydro-isoquinolin-1-yl)-2-methyl-propionic acid $$$$ CDXL12 22 24 0 0 0 0 0 0 0 0999 V2000 -2.1310 2.2874 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1310 1.4244 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4279 0.9928 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7299 1.4244 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7299 2.2874 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4279 2.6657 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0266 0.9928 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7299 1.4244 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7299 2.2874 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4279 0.9928 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1310 1.4244 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1310 2.2874 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4279 2.6657 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0266 0.1829 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7299 -0.1952 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7299 -0.1952 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7793 -1.0186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5174 -1.3875 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5669 -2.2111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8784 -2.6657 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1405 -2.2969 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0909 -1.4733 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 14 15 1 0 0 2 3 1 0 0 14 16 2 0 0 15 17 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 8 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 9 13 1 0 0 7 14 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 20 21 1 0 0 21 22 2 0 0 17 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 287.355 > CP/3V-068 > C20H17NO > 2,2,N-Triphenyl-acetamide $$$$ CDXL12 20 19 0 0 0 0 0 0 0 0999 V2000 -0.3635 0.1600 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3635 -0.6379 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1487 -1.4346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3635 0.9579 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1615 0.3753 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1629 -0.8482 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7426 -0.2612 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3814 -1.6436 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.3980 -2.6479 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1795 -1.8523 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4343 -0.8478 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6515 -1.6438 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0177 -0.2643 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.3980 0.1055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8147 -0.4779 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3294 0.5853 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0439 0.1729 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3294 1.4103 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3851 2.6479 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3851 1.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 2 11 1 0 0 2 6 1 0 0 1 16 1 0 0 1 5 1 0 0 1 4 1 0 0 1 2 1 0 0 6 7 2 0 0 6 8 1 0 0 8 10 1 0 0 9 10 1 0 0 11 13 1 0 0 13 15 1 0 0 14 15 1 0 0 11 12 2 0 0 19 20 1 0 0 16 17 2 0 0 16 18 1 0 0 18 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 288.337 > CP/9V-034 > C14H24O6 > 2-Ethoxycarbonyl-2,3,3-trimethyl-succinic acid diethyl ester $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -2.5093 1.5186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5093 0.7088 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8060 0.2774 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1082 0.7088 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1082 1.5186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8060 1.9502 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 0.2774 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 0.7088 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 1.5186 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 1.9502 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 -0.5325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0548 0.2774 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0548 -0.5325 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8060 0.7088 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8060 1.5186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5093 0.2774 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1615 -0.7456 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7831 -1.2357 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0266 -1.2357 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3859 -1.9502 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8515 -1.2357 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 11 19 1 0 0 3 4 2 0 0 11 17 1 0 0 4 7 1 0 0 11 18 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 2 0 0 5 10 1 0 0 4 5 1 0 0 7 11 1 0 0 5 6 2 0 0 8 12 1 0 0 1 6 1 0 0 12 13 2 0 0 12 14 1 0 0 1 2 2 0 0 14 15 1 0 0 2 3 1 0 0 14 16 1 0 0 19 20 2 0 0 19 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 288.342 > CP/10V-048 > C16H20N2O3 > 2-(2-Isobutyryl-1,2-dihydro-phthalazin-1-yl)-2-methyl-propionic acid $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -0.3623 0.1798 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3570 0.5923 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3570 -0.6452 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0709 0.1692 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3570 1.4173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0762 0.5923 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1185 -1.0101 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3570 1.8351 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0709 1.4173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0709 -0.6452 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.8007 -0.5500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7848 0.5817 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4839 -0.7245 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4522 -1.4173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1714 -1.8351 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7901 0.1798 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7901 1.8297 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4986 0.1639 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7848 1.4067 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4986 0.5923 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4986 1.4173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 2 1 0 0 6 1 1 0 0 7 3 1 0 0 8 9 1 0 0 9 6 1 0 0 10 4 2 0 0 11 7 2 0 0 12 4 1 0 0 13 3 1 0 0 14 3 1 0 0 15 7 1 0 0 16 6 2 0 0 17 9 2 0 0 18 12 1 0 0 19 12 1 0 0 20 16 1 0 0 21 20 2 0 0 8 5 2 0 0 21 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 288.342 > CP/10V-105 > C16H20N2O3 > 2-(2-Isobutyryl-2H-cinnolin-1-yl)-2-methyl-propionic acid $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 -1.7861 -0.2917 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 -1.1166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -1.5292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -1.1166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.2917 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.1209 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -1.5292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.1209 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.2917 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 0.1209 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.9458 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.5333 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.9406 1.5292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4842 1.2477 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 5 8 1 0 0 8 9 1 0 0 9 10 1 0 0 8 11 1 0 0 8 12 1 0 0 11 13 1 0 0 12 14 1 0 0 13 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 289.255 > 0-333/1 > C11H13BrS2 > 2-Bromomethyl-2-o-tolyl-[1,3]dithiolane $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -2.5282 1.4631 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5282 0.6128 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8362 0.2377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0914 0.6128 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0914 1.4631 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8362 1.8328 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3995 0.2377 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.2924 0.6128 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2924 1.4631 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3995 1.8328 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3995 -0.6127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1443 -0.9824 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8362 -0.6127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1443 -1.8328 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9844 0.2377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8545 -0.5403 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5967 -0.3153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2924 -0.9824 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8144 0.7152 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8156 1.5402 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5282 0.3017 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 15 17 1 0 0 15 19 1 0 0 4 7 1 0 0 11 18 2 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 5 10 1 0 0 4 5 1 0 0 7 11 1 0 0 5 6 2 0 0 11 12 1 0 0 1 6 1 0 0 12 13 1 0 0 12 14 1 0 0 1 2 2 0 0 8 15 1 0 0 2 3 1 0 0 15 16 1 0 0 19 20 2 0 0 19 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 289.369 > CP/8V-045 > C17H23NO3 > 2-(1-Isobutyryl-1,2,3,4-tetrahydro-quinolin-2-yl)-2-methyl-propionic acid $$$$ CDXL12 21 23 0 0 0 0 0 0 0 0999 V2000 0.7065 -1.4424 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1308 -1.4496 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1350 -0.6246 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4158 0.6201 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4211 -0.2031 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -0.6174 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7055 1.0273 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0043 0.6166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0022 -0.2090 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4309 0.6131 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7163 1.0299 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7172 1.8549 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8525 -0.2174 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7023 -0.6091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4148 -0.1932 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7159 -1.4424 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4304 -1.8549 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1380 -0.6114 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.8525 -0.1989 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1283 1.0361 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.8428 0.6236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 6 1 0 0 3 13 2 0 0 6 9 2 0 0 3 15 1 0 0 14 15 2 0 0 8 7 2 0 0 7 4 1 0 0 8 9 1 0 0 1 2 1 0 0 14 1 1 0 0 4 5 2 0 0 8 11 1 0 0 9 14 1 0 0 15 10 1 0 0 10 11 1 0 0 4 20 1 0 0 5 18 1 0 0 6 16 1 0 0 2 3 1 0 0 11 12 2 0 0 16 17 1 0 0 18 19 1 0 0 20 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 290.268 > SC-2033 > C15H14O6 > Tri-O-Methyl Brevifolin $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -1.4438 1.0711 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0313 0.3561 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0313 1.7889 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4438 -0.3561 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0313 -1.0739 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2063 -1.0739 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.2688 1.0711 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4438 2.5012 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2063 -1.7834 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0313 -1.7834 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2063 1.7889 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2063 1.0711 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.2688 -0.3561 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4438 -1.7834 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4438 -1.0739 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4438 -2.5012 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6813 -1.0739 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2688 -1.7834 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2688 -2.5012 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2688 -1.0739 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6813 -1.7834 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 4 1 0 0 6 5 1 0 0 7 1 1 0 0 8 3 1 0 0 9 6 1 0 0 10 9 1 0 0 11 3 1 0 0 12 11 1 0 0 13 4 2 0 0 14 5 2 0 0 15 10 1 0 0 16 10 2 0 0 17 13 1 0 0 18 17 2 0 0 19 16 1 0 0 20 15 2 0 0 21 19 2 0 0 14 18 1 0 0 20 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 290.311 > SC-5122 > C16H18O5 > 1-(2-Benzyloxy-phenoxy)-propane-1,2,3-triol $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -0.3573 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3573 -0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -2.4750 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -1.6500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -1.6500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3573 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 2.4750 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3573 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 1 4 1 0 0 2 5 1 0 0 3 6 1 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 8 13 2 0 0 7 8 1 0 0 15 16 1 0 0 16 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 20 21 1 0 0 16 21 2 0 0 14 15 1 0 0 9 14 1 0 0 1 7 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 290.311 > SC-5122 > C16H18O5 > 1-(2-Benzyloxy-phenoxy)-propane-1,2,3-triol $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -0.3570 0.1798 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3570 0.5923 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3570 -0.6452 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0709 0.1798 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0709 0.5923 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1185 -1.0101 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3570 1.4173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0709 1.4173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0709 -0.6452 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.8007 -0.5500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3570 1.8351 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 0.5923 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4575 -1.4173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4839 -0.7192 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1820 -1.8351 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7849 0.1798 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7849 1.8298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4988 0.1798 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7954 1.4173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4988 0.5923 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4988 1.4173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 1 1 0 0 6 3 1 0 0 7 2 1 0 0 8 5 1 0 0 9 4 2 0 0 10 6 2 0 0 11 8 1 0 0 12 4 1 0 0 13 3 1 0 0 14 3 1 0 0 15 6 1 0 0 16 5 2 0 0 17 8 2 0 0 18 12 1 0 0 19 12 1 0 0 20 16 1 0 0 21 20 2 0 0 11 7 1 0 0 21 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 290.357 > CP/10V-109 > C16H22N2O3 > 2-(2-Isobutyryl-3,4-dihydro-2H-cinnolin-1-yl)-2-methyl-propionic acid $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -0.7147 0.4137 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7158 -0.4137 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0010 -0.8265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7154 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7126 0.4173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0028 0.8265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4255 0.8325 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -0.0053 1.6513 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7198 2.0638 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7092 2.0638 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4306 -0.8256 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1449 -0.4131 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4306 -0.8246 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1449 -0.4121 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0012 -1.6513 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7157 -2.0638 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 6 8 1 0 0 2 11 1 0 0 3 15 1 0 0 4 13 1 0 0 1 2 2 0 0 5 7 1 0 0 3 4 2 0 0 4 5 1 0 0 8 9 1 0 0 8 10 2 0 0 11 12 1 0 0 13 14 1 0 0 15 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 291.095 > 23346-82-9 > SC-2058 > C10H11BrO5 > 2-Bromo-3,4,5-trimethoxy-benzoic acid $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 -1.8251 -1.4486 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8263 -2.2759 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1114 -2.6888 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3950 -2.2754 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3979 -1.4449 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1132 -1.0358 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3151 -1.0297 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0311 -1.4395 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.3119 -0.2047 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0249 0.2103 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4041 0.2050 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0342 -2.2645 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2430 -0.6361 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8263 -1.6486 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0180 1.0388 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7341 1.4484 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7341 2.2734 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0180 2.6888 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3019 2.2734 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3019 1.4484 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 7 9 1 0 0 9 10 1 0 0 9 11 2 0 0 8 12 1 0 0 8 13 2 0 0 8 14 2 0 0 10 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 20 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 291.322 > 3-104 > C14H13NO4S > N,N-phenoxycarbonyl-phenyl-(methylsulfonamide) $$$$ CDXL12 22 25 0 0 0 0 0 0 0 0999 V2000 -0.0000 -0.0506 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7032 0.3809 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4315 -0.7538 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1348 -0.3223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5913 0.7538 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5913 -0.7538 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2946 -0.3809 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2946 0.3223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2946 0.9723 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8273 -0.7538 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2946 1.7767 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3302 -1.1374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8044 -1.4571 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5913 1.5689 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5913 -1.6169 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9977 -0.7538 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9977 0.7538 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9977 0.5407 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2946 1.9950 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2946 -1.9950 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9977 -1.6169 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9977 1.5689 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 1 0 0 5 1 1 0 0 6 1 1 0 0 7 6 1 0 0 8 5 2 0 0 9 2 1 0 0 10 4 2 0 0 11 9 2 0 0 12 3 1 0 0 13 3 1 0 0 14 5 1 0 0 15 6 2 0 0 16 7 2 0 0 17 8 1 0 0 18 9 1 0 0 19 14 2 0 0 20 15 1 0 0 21 20 2 0 0 22 19 1 0 0 7 8 1 0 0 4 2 1 0 0 21 16 1 0 0 17 22 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 291.344 > CP/8V-011 > C19H17NO2 > spiro[1-Acetyl-3,3-dimethyl-azetidin-2-one-4,9'-fluorene] $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -2.1417 -0.2094 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1429 -1.0368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4282 -1.4496 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7116 -1.0363 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.2058 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4299 0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0034 -1.4477 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0017 0.2094 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7143 -0.2004 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8563 0.2029 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.8577 -1.4487 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 0.2121 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1432 -0.2004 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8577 1.0371 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1432 1.4496 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8577 0.2121 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 1.0371 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 8 9 1 0 0 9 12 1 0 0 4 5 1 0 0 1 10 1 0 0 2 3 1 0 0 2 11 1 0 0 5 6 2 0 0 6 1 1 0 0 5 8 1 0 0 1 2 2 0 0 4 7 1 0 0 3 4 2 0 0 12 13 2 0 0 14 15 1 0 0 12 17 1 0 0 13 16 1 0 0 16 14 2 0 0 15 17 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 292.171 > 499770-88-6 > CP-2084 > C14H14BrNO > 5-Benzyloxy-2-bromo-4-methyl-phenylamine $$$$ CDXL12 22 24 0 0 0 0 0 0 0 0999 V2000 1.0458 2.8895 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 0.3458 -1.6480 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3458 -0.8230 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3542 -2.0605 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0583 -0.4063 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0458 2.0645 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0708 -2.0562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7541 3.3063 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 0.3208 3.3020 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7833 -1.6355 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -0.3542 -2.8855 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0708 -2.8855 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3583 -3.2980 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3333 1.6395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7666 1.6520 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0583 0.4188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3416 0.8187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7708 0.8270 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0709 -1.6480 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0709 -3.3063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7833 -2.0688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7833 -2.8938 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 5 2 0 0 4 2 1 0 0 5 16 1 0 0 6 1 1 0 0 7 2 2 0 0 8 1 1 0 0 9 1 2 0 0 10 7 1 0 0 11 4 1 0 0 12 7 1 0 0 13 12 2 0 0 14 6 1 0 0 15 6 2 0 0 16 18 2 0 0 17 14 2 0 0 18 15 1 0 0 19 4 2 0 0 20 11 2 0 0 21 19 1 0 0 22 21 2 0 0 16 17 1 0 0 13 11 1 0 0 20 22 1 0 0 M CHG 3 1 1 8 -1 10 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 292.269 > CP/10V-041 > C16H10N3O3- > 1-(4-Nitro-phenylazo)-naphthalen-2-ol anion $$$$ CDXL12 22 24 0 0 0 0 0 0 0 0999 V2000 -2.8135 -0.2987 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8135 -1.1608 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0583 -1.5947 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3568 -1.1608 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3568 -0.2987 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0583 0.0762 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6553 -1.5947 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0463 -1.1608 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0463 -0.2987 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6553 0.0762 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6553 -2.4034 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6553 0.9013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0592 1.3137 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0592 2.1387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6553 2.5512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3698 2.1387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3698 1.3137 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6354 -1.7553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4182 -2.5512 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4333 -1.5456 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8135 -1.9154 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0166 -2.1288 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 5 10 1 0 0 10 12 1 0 0 4 5 1 0 0 7 11 1 0 0 8 18 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 12 17 1 0 0 18 19 2 0 0 18 20 1 0 0 20 22 1 0 0 21 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 292.329 > CP/5V-021 > C19H16O3 > 1-Hydroxy-4-phenyl-naphthalene-2-carboxylic acid ethyl ester $$$$ CDXL12 21 21 0 0 0 0 0 0 0 0999 V2000 -2.1764 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1764 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5061 -1.2374 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7843 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7843 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5061 0.4124 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0624 0.4124 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6594 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3812 0.4124 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1031 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1031 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8634 -1.2089 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5394 -0.8059 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8249 -1.2374 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.5394 -2.4750 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8249 -2.0624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1105 -2.4750 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0624 1.2374 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6521 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6521 2.4750 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3665 1.2374 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 7 8 1 0 0 8 9 1 0 0 7 18 1 0 0 1 12 1 0 0 1 3 1 0 0 12 13 1 0 0 9 10 2 0 0 3 4 2 0 0 10 11 1 0 0 11 14 1 0 0 4 5 1 0 0 5 6 2 0 0 2 6 1 0 0 5 7 1 0 0 14 16 1 0 0 15 16 1 0 0 16 17 2 0 0 18 19 1 0 0 19 20 2 0 0 19 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 292.33 > CP1115 > C15H20N2O4 > Acetic acid 5-carboxyamino-5-(6-ethyl-pyridin-3-yl)-pent-2-enyl ester $$$$ CDXL12 22 24 0 0 0 0 0 0 0 0999 V2000 1.0747 0.4071 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7857 0.8246 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7854 1.6495 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0643 2.0584 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3524 1.6397 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.8165 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 -0.4167 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3606 -1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0755 -2.0647 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7850 -1.6494 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3598 -0.8256 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3491 -2.0596 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3559 -2.8864 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3573 -3.2980 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0727 -2.8896 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7843 -2.0596 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7857 -2.8864 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0706 -3.3015 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0729 -1.6445 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0613 2.8890 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 0.3467 3.3015 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1.7757 3.3015 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 16 17 2 0 0 8 9 2 0 0 17 18 1 0 0 18 13 2 0 0 4 5 1 0 0 12 19 2 0 0 19 16 1 0 0 4 20 1 0 0 9 10 1 0 0 2 3 1 0 0 7 11 2 0 0 11 8 1 0 0 5 6 2 0 0 6 1 1 0 0 12 13 1 0 0 1 2 2 0 0 13 14 1 0 0 1 7 1 0 0 14 15 2 0 0 15 9 1 0 0 8 12 1 0 0 20 21 1 0 0 20 22 2 0 0 M CHG 2 20 1 21 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 293.277 > CP/10V-040 > C16H11N3O3 > 1-(4-Nitro-phenylazo)-naphthalen-2-ol $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -0.7270 -1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0404 -1.3996 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6462 -1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6462 -0.1848 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0404 0.1848 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7270 -0.1848 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4663 0.1848 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3327 0.1848 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0722 -0.1848 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1529 0.6074 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3641 1.3996 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1562 1.3996 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.4731 0.6074 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8394 0.0792 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3327 1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0722 1.3996 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.7586 0.1848 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4731 -0.2276 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.7586 1.0098 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4663 -1.3996 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1548 -0.9450 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 6 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 10 14 1 0 0 6 7 1 0 0 8 15 1 0 0 1 20 1 0 0 15 16 1 0 0 1 2 2 0 0 4 8 1 0 0 2 3 1 0 0 8 9 1 0 0 9 17 1 0 0 3 4 2 0 0 7 10 1 0 0 4 5 1 0 0 5 6 2 0 0 17 18 2 0 0 17 19 1 0 0 20 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 293.358 > CP-1161 > C16H23NO4 > 4-Amino-3-(3-cyclopentyloxy-4-methoxy-phenyl)-butyric acid $$$$ CDXL12 22 25 0 0 0 0 0 0 0 0999 V2000 -0.0000 -0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7032 0.4288 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4315 -0.7059 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1347 -0.3223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5913 0.7538 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5913 -0.7538 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2944 -0.3223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2944 0.3809 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2944 0.9722 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8271 -0.7059 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8044 -1.4569 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3302 -1.1373 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5913 -1.5634 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5913 1.6167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2944 1.8350 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.9975 -0.7538 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9975 0.7538 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9975 0.5886 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2944 2.0002 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2944 -2.0002 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9975 -1.5634 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9975 1.6167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 1 0 0 5 1 1 0 0 6 1 1 0 0 7 6 1 0 0 8 5 2 0 0 9 2 1 0 0 10 4 2 0 0 11 3 1 0 0 12 3 1 0 0 13 6 2 0 0 14 5 1 0 0 15 9 1 0 0 16 7 2 0 0 17 8 1 0 0 18 9 1 0 0 19 14 2 0 0 20 13 1 0 0 21 20 2 0 0 22 19 1 0 0 7 8 1 0 0 4 2 1 0 0 21 16 1 0 0 17 22 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 293.36 > CP/8V-055 > C19H19NO2 > spiro[1-(1-Hydroxy-ethyl)-3,3-dimethyl-azetidin-2-one-4,9'-fluorene] $$$$ CDXL12 21 21 0 0 0 0 0 0 0 0999 V2000 -1.8008 0.9188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5575 0.4864 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5575 -0.3244 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8008 -0.7567 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0982 -0.3244 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0982 0.4864 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0980 -0.9188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.9087 -0.7026 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5303 -1.6215 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0980 -1.7296 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3955 0.9188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3611 0.4864 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0638 0.9188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7663 0.4864 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3955 1.7296 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7610 -0.3351 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0465 -0.7476 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0465 -1.5726 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4798 0.9026 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.1942 0.4901 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9087 0.9026 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 12 13 1 0 0 13 14 1 0 0 3 7 1 0 0 11 15 2 0 0 14 19 1 0 0 14 16 1 0 0 1 2 2 0 0 7 8 1 0 0 2 3 1 0 0 7 9 1 0 0 3 4 2 0 0 7 10 1 0 0 4 5 1 0 0 6 11 1 0 0 5 6 2 0 0 11 12 1 0 0 1 6 1 0 0 16 17 1 0 0 17 18 1 0 0 19 20 1 0 0 20 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 293.401 > CP-1011 > C17H27NO3 > 4-tert-Butyl-N-(2,2-diethoxy-ethyl)-benzamide $$$$ CDXL12 21 21 0 0 0 0 0 0 0 0999 V2000 -3.2135 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4985 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3588 0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.4985 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0739 1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3588 1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0711 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0711 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5012 1.2376 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 -0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.9313 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8009 -1.1221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.6259 0.3052 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3588 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2135 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5012 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9313 1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5012 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 8 1 0 0 4 2 2 0 0 5 2 1 0 0 6 3 1 0 0 7 6 1 0 0 8 9 1 0 0 9 11 1 0 0 10 4 1 0 0 11 5 2 0 0 12 7 1 0 0 13 7 1 0 0 14 1 1 0 0 15 1 1 0 0 16 1 1 0 0 17 3 1 0 0 18 12 1 0 0 19 13 1 0 0 20 18 1 0 0 21 19 1 0 0 9 10 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 293.444 > SC-4114 > C18H31NO2 > (4-tert-Butyl-benzyl)-(2,2-diethoxy-ethyl)-methyl-amine $$$$ CDXL12 21 21 0 0 0 0 0 0 0 0999 V2000 -0.3572 -0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.2150 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.9295 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 -0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5005 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5005 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2150 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2150 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9295 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9295 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 3 4 1 0 0 6 7 1 0 0 5 6 1 0 0 4 5 1 0 0 9 10 1 0 0 8 9 1 0 0 4 8 1 0 0 1 3 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 12 17 2 0 0 18 19 1 0 0 18 21 1 0 0 18 20 1 0 0 15 18 1 0 0 1 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 293.444 > SC-4114 > C18H31NO2 > (4-tert-Butyl-benzyl)-(2,2-diethoxy-ethyl)-methyl-amine $$$$ CDXL12 22 24 0 0 0 0 0 0 0 0999 V2000 -2.1239 -0.5610 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1239 -1.3629 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4230 -1.7982 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6690 -1.3629 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6690 -0.5610 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4230 -0.1258 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0319 -1.7982 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7275 -1.3629 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7275 -0.5610 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0319 -0.1258 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4283 -1.7982 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1239 -1.3629 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1239 -0.5610 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4283 -0.1258 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5628 0.4637 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5681 0.4637 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4869 1.3201 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2633 1.6632 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1593 1.7982 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3715 0.5399 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9591 -0.0392 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6480 1.3173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 1 2 2 0 0 10 15 1 0 0 2 3 1 0 0 10 16 1 0 0 16 20 1 0 0 16 17 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 5 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 8 11 1 0 0 11 12 2 0 0 17 18 1 0 0 17 19 1 0 0 20 21 1 0 0 20 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 293.446 > CP/4V-046 > C21H27N > 9-(1-Isopropyl-2-methyl-propyl)-9-methyl-9,10-dihydro-acridine $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -1.7849 0.6166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 -0.2107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0713 -0.6236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0731 1.0294 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3578 0.6203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3586 -0.2083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3545 -0.6209 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0730 -0.2097 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0738 0.6189 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3561 1.0361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3558 1.8609 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7864 -0.6239 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7864 -1.4490 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5009 -0.2114 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.2154 -0.6239 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0698 -1.4486 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3553 -1.8609 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4995 1.0290 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.2140 0.6165 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5009 -0.6227 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.2154 -0.2102 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 10 11 2 0 0 8 12 1 0 0 3 16 1 0 0 2 20 1 0 0 1 18 1 0 0 2 3 1 0 0 3 6 2 0 0 1 2 2 0 0 5 4 2 0 0 4 1 1 0 0 5 10 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 1 0 0 5 6 1 0 0 12 13 2 0 0 12 14 1 0 0 14 15 1 0 0 16 17 1 0 0 18 19 1 0 0 20 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 294.257 > SC-3004 > C14H14O7 > 5,6,7-Trimethoxy-1-oxo-1H-isochromene-3-carboxylic acid methyl ester $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 -0.0026 0.8364 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0026 1.6462 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7006 0.4050 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7538 0.4050 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4037 0.0267 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1070 -0.4049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4570 0.0267 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1603 -0.4049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1603 -1.2146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9113 -1.6462 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.6147 -1.2146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.6147 -0.4049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9113 0.0267 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8634 0.0267 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5614 -0.4049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5614 -1.2146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8634 -1.6462 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1070 -1.2146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.3178 -1.6462 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -5.0322 -1.2338 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.3178 -1.6462 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5.0322 -1.2338 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 11 21 1 0 0 16 19 1 0 0 1 3 1 0 0 5 6 1 0 0 1 2 2 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 8 13 1 0 0 4 7 2 0 0 1 4 1 0 0 7 8 1 0 0 3 5 2 0 0 6 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 6 18 1 0 0 19 20 1 0 0 21 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 294.344 > CP/2V-031 > C19H18O3 > 1,5-Bis-(4-methoxy-phenyl)-penta-1,4-dien-3-one $$$$ CDXL12 20 20 0 0 0 0 0 0 0 0999 V2000 -0.3574 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0696 -0.6186 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.3574 -0.6186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3574 -1.0311 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7873 -1.0311 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3574 0.6186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0696 0.2062 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0696 0.6186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0696 -1.0311 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5022 -0.6186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7873 -1.8560 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7873 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3574 1.4436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3574 1.8560 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5022 1.4436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7845 1.8560 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0696 1.4436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7845 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5022 0.6186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7845 -0.6186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 4 1 0 0 3 1 1 0 0 4 3 1 0 0 5 2 1 0 0 6 1 1 0 0 7 6 1 0 0 8 1 2 0 0 9 3 2 0 0 10 5 1 0 0 11 5 1 0 0 12 5 1 0 0 13 6 1 0 0 14 13 1 0 0 15 16 1 0 0 16 17 1 0 0 17 14 1 0 0 18 8 1 0 0 19 15 1 0 0 20 18 2 0 0 20 9 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 294.495 > SC-5119 > C18H30OS > 1-(2-tert-Butylsulfanylmethyl-phenyl)-heptan-1-ol $$$$ CDXL12 20 20 0 0 0 0 0 0 0 0999 V2000 1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2150 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -1.6499 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2150 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2150 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.4125 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 7 1 0 0 1 8 1 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 9 14 2 0 0 17 18 1 0 0 17 20 1 0 0 17 19 1 0 0 16 17 1 0 0 15 16 1 0 0 10 15 1 0 0 1 9 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 294.495 > SC-5119 > C18H30OS > 1-(2-((tert-butylthio)methyl)phenyl)heptan-1-ol $$$$ CDXL12 22 24 0 0 0 0 0 0 0 0999 V2000 -0.0437 0.6479 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.5229 1.3104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2979 -0.1396 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7437 0.8979 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7437 1.7229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1062 -0.3104 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0437 1.9771 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3604 -1.0896 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3479 1.3146 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2520 -0.7521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4562 0.4854 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1687 -1.2646 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4562 2.1479 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1687 1.7271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8104 -1.7104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1687 0.8979 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0063 -1.5354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0562 -0.5771 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4562 -0.3396 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5437 -2.1479 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6062 -1.1896 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3562 -1.9771 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 4 2 0 0 6 3 1 0 0 7 2 1 0 0 8 6 1 0 0 9 2 2 0 0 10 3 1 0 0 11 4 1 0 0 12 8 2 0 0 13 5 1 0 0 14 16 1 0 0 15 8 1 0 0 16 11 2 0 0 17 10 2 0 0 18 10 1 0 0 19 11 1 0 0 20 17 1 0 0 21 18 2 0 0 22 21 1 0 0 7 5 1 0 0 13 14 2 0 0 22 20 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 295.332 > CP/9V-006 > C18H17NO3 > Acetic acid (7-methyl-2-oxo-2,3-dihydro-indol-1-yl)-phenyl-methyl ester $$$$ CDXL12 22 24 0 0 0 0 0 0 0 0999 V2000 -2.5061 0.9480 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5061 0.1339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7989 -0.3000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0973 0.1339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0973 0.9480 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7989 1.3819 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3367 -0.3000 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3704 0.1339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3704 0.9480 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3367 1.3819 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0772 1.3819 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0772 2.1959 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3704 2.5764 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3367 2.1959 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3367 -1.1141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3704 -1.5481 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9579 -1.6445 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9312 -2.5764 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7292 -1.3553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0772 -0.3000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5061 -0.3000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7916 0.1126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 15 16 2 0 0 3 4 2 0 0 15 17 1 0 0 4 7 1 0 0 17 18 1 0 0 7 8 1 0 0 17 19 1 0 0 8 9 1 0 0 9 10 2 0 0 5 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 9 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 10 14 1 0 0 8 20 1 0 0 1 2 2 0 0 7 15 1 0 0 2 3 1 0 0 20 22 1 0 0 21 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 295.376 > CP/8V-040 > C19H21NO2 > 1-(6-Ethoxy-6H-phenanthridin-5-yl)-2-methyl-propan-1-one $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0272 1.8776 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0272 1.0653 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7308 0.6343 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7308 -0.1727 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0272 -0.6035 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7252 -0.1727 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7252 0.6343 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4233 1.0653 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -1.4233 1.0379 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -0.0219 -1.4651 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 0.6926 -1.8776 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -0.7363 -1.8776 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5 6 1 0 0 6 7 2 0 0 2 7 1 0 0 2 1 1 0 0 7 8 1 0 0 5 10 1 0 0 2 3 2 0 0 3 9 1 0 0 3 4 1 0 0 4 5 2 0 0 10 11 1 0 0 10 12 2 0 0 M CHG 2 10 1 11 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 295.916 > 827-94-1 > CP/2V-002 > C6H4Br2N2O2 > 2,6-Dibromo-4-nitro-phenylamine $$$$ CDXL12 21 21 0 0 0 0 0 0 0 0999 V2000 -0.7146 0.8261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7158 -0.0012 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0010 -0.4141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7154 -0.0008 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7125 0.8298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0028 1.2389 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4305 -0.4121 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1443 0.0015 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8595 -0.4099 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1430 0.8265 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0012 -1.2391 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4306 -0.4132 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7157 -1.6514 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4340 -1.2364 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7160 -2.4764 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1447 -0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8595 -0.4120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1440 0.8249 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0053 2.0639 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7197 2.4764 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7092 2.4764 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2 12 1 0 0 6 1 1 0 0 11 13 1 0 0 6 19 1 0 0 13 14 1 0 0 1 2 2 0 0 13 15 2 0 0 4 7 1 0 0 12 16 1 0 0 3 4 2 0 0 16 17 1 0 0 7 8 1 0 0 16 18 2 0 0 8 9 1 0 0 4 5 1 0 0 8 10 2 0 0 2 3 1 0 0 3 11 1 0 0 5 6 2 0 0 19 20 1 0 0 19 21 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 296.23 > 6635-24-1 > SC-2005 > C13H12O8 > 3,4,5-Triacetoxy-benzoic acid $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -1.6354 0.7182 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6366 -0.1091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9217 -0.5220 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9235 1.1309 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2082 0.7218 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2079 -0.1091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5825 -0.3657 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0708 0.3067 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5820 0.9788 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8376 -1.1503 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8367 1.7634 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6445 -1.3216 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2857 -1.7634 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.3533 -1.7317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0658 -1.3193 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9215 -1.3470 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2070 -1.7594 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3513 -0.5210 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.0658 -0.1085 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3499 1.1305 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.0644 0.7180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 12 14 1 0 0 1 2 2 0 0 14 15 1 0 0 5 4 2 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 5 1 0 0 1 20 1 0 0 2 18 1 0 0 3 16 1 0 0 4 1 1 0 0 7 10 1 0 0 5 6 1 0 0 9 11 2 0 0 10 12 1 0 0 2 3 1 0 0 10 13 2 0 0 3 6 2 0 0 16 17 1 0 0 18 19 1 0 0 20 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 296.273 > SC-2009 > C14H16O7 > 5,6,7-Trimethoxy-3-oxo-1,3-dihydro-isobenzofuran-1-carboxylic acid ethyl ester $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -1.7852 0.6167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7863 -0.2105 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.6234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0735 1.0295 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3581 0.6204 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3593 -0.2080 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3537 -0.6210 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0723 -0.2100 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0735 0.6184 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 1.0359 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 1.8608 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7854 -0.6245 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5011 -0.2140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2156 -0.6265 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5011 0.6109 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0700 -1.4484 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3555 -1.8608 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5011 -0.6225 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.2156 -0.2100 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4997 1.0291 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.2142 0.6166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 8 9 1 0 0 9 10 1 0 0 1 20 1 0 0 2 18 1 0 0 3 16 1 0 0 5 6 1 0 0 10 11 2 0 0 8 12 1 0 0 12 13 1 0 0 2 3 1 0 0 3 6 2 0 0 1 2 2 0 0 5 4 2 0 0 4 1 1 0 0 5 10 1 0 0 6 7 1 0 0 7 8 1 0 0 13 14 1 0 0 13 15 2 0 0 16 17 1 0 0 18 19 1 0 0 20 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 296.273 > SC-2063 > C14H16O7 > (5,6,7-Trimethoxy-1-oxo-isochroman-3-yl)-acetic acid $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 -0.0063 0.4167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0063 -0.4083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7062 0.8333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7230 0.8292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7313 1.6542 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7188 -0.8208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.8167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7020 1.6583 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0105 2.0667 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4187 0.4208 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4438 2.0667 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4187 -0.3959 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4313 -0.4083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7188 -1.6542 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.6417 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1313 0.8416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1437 -0.8292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4313 -2.0667 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4270 -2.0459 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1313 -0.8042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1437 -1.6334 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1437 -1.6542 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 1 1 0 0 5 4 1 0 0 6 2 1 0 0 7 2 1 0 0 8 3 2 0 0 9 5 2 0 0 10 3 1 0 0 11 5 1 0 0 12 7 1 0 0 13 6 2 0 0 14 6 1 0 0 15 7 2 0 0 16 10 1 0 0 17 13 1 0 0 18 14 2 0 0 19 15 1 0 0 20 12 2 0 0 21 19 2 0 0 22 18 1 0 0 20 21 1 0 0 17 22 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 296.317 > SC-3103 > C18H16O4 > 2-Benzhydrylidene-succinic acid 1-methyl ester $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 -0.0042 0.6208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0041 -0.2042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7083 1.0375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7167 1.0333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7208 -0.6125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7084 -0.6167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7083 1.8625 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7209 1.8583 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4249 0.6250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4292 0.6208 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4209 -0.1917 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7084 -1.4500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4292 -0.2042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7208 -1.4375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1458 1.0250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1416 1.0458 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4334 -1.8417 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1416 -0.6000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1416 -0.6250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4292 -1.8625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1458 -1.4292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1416 -1.4500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 1 1 0 0 5 2 1 0 0 6 2 1 0 0 7 3 2 0 0 8 4 2 0 0 9 3 1 0 0 10 4 1 0 0 11 5 1 0 0 12 6 1 0 0 13 6 2 0 0 14 5 2 0 0 15 10 1 0 0 16 9 1 0 0 17 14 1 0 0 18 11 2 0 0 19 13 1 0 0 20 12 2 0 0 21 17 2 0 0 22 19 2 0 0 20 22 1 0 0 21 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 296.317 > SC-3113 > C18H16O4 > 2-Benzhydrylidene-malonic acid dimethyl ester $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 2.0625 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 2.0625 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 1 5 2 0 0 1 6 1 0 0 4 7 2 0 0 4 8 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 10 15 2 0 0 9 16 1 0 0 16 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 20 21 1 0 0 16 21 2 0 0 2 9 2 0 0 6 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 296.317 > SC-3103 > C18H16O4 > 2-Benzhydrylidene-succinic acid 1-methyl ester $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 0.7145 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.8563 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 1.8563 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -1.4437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -1.8563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.4437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -1.4437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -1.8563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -1.4437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 1 4 2 0 0 1 5 1 0 0 3 6 2 0 0 3 7 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 9 14 2 0 0 8 15 1 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 15 20 2 0 0 2 8 2 0 0 5 21 1 0 0 7 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 296.317 > SC-3113 > C18H16O4 > 2-Benzhydrylidene-malonic acid dimethyl ester $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -3.2063 -0.9060 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2063 -1.7707 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5038 -2.1489 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8012 -1.7707 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.8012 -0.9060 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5038 -0.5277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0447 -0.5277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3421 -0.9060 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4685 -0.9060 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0447 0.3369 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0629 -0.3656 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0629 0.4990 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3604 0.9314 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7774 0.9115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4918 0.4990 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2063 0.9115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2063 1.7365 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4918 2.1489 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7774 1.7365 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2251 -1.3383 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.9396 -0.9258 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 12 13 2 0 0 5 7 1 0 0 1 2 2 0 0 7 8 1 0 0 2 3 1 0 0 8 9 2 0 0 3 4 2 0 0 7 10 2 0 0 9 20 1 0 0 4 5 1 0 0 9 11 1 0 0 5 6 2 0 0 11 12 1 0 0 12 14 1 0 0 1 6 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 14 19 1 0 0 20 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 297.372 > CP-1124 > C17H15NO2S > 3-Methylsulfanyl-5-phenyl-1-pyridin-2-yl-pent-2-ene-1,5-dione $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 -2.9139 0.5954 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9139 -0.2951 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1926 -0.6885 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4659 -0.2951 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4659 0.5954 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1926 0.9835 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6845 0.9835 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0367 0.5954 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7634 0.9835 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7634 1.8796 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4848 1.4315 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1981 1.8085 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0367 -0.2296 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6778 -0.6421 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6778 -1.4671 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0367 -1.8796 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7511 -1.4671 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7511 -0.6421 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4848 0.5954 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4848 -0.2296 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1993 1.0080 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.9139 0.5954 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 1 6 1 0 0 5 7 1 0 0 1 2 2 0 0 7 8 1 0 0 2 3 1 0 0 8 9 1 0 0 8 13 1 0 0 3 4 2 0 0 6 12 1 0 0 9 10 1 0 0 9 19 1 0 0 4 5 1 0 0 9 11 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 13 18 1 0 0 19 20 2 0 0 19 21 1 0 0 21 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 297.391 > CP/4V-030 > C19H23NO2 > 2,2-Dimethyl-3-phenyl-3-o-tolylamino-propionic acid methyl ester $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 -1.7880 -0.2127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1995 -0.8013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7880 -1.3793 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6108 -0.2127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1845 -0.2127 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.5971 0.5018 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4220 0.5018 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8346 1.2163 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4220 1.9307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5971 1.9307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1845 1.2163 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8243 0.5842 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2409 1.1675 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4543 1.9644 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2512 2.1781 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8346 1.5947 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6211 0.7978 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6108 -1.3793 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8171 -2.1781 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1840 -1.1585 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.5644 -1.5283 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7675 -1.7419 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 12 1 0 0 4 5 1 0 0 5 6 1 0 0 2 3 1 0 0 1 2 1 0 0 2 4 1 0 0 2 18 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 6 11 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 12 17 1 0 0 18 19 2 0 0 18 20 1 0 0 20 22 1 0 0 21 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 297.391 > CP/4V-054 > C19H23NO2 > 2,2-Dimethyl-3-phenyl-3-phenylamino-propionic acid ethyl ester $$$$ CDXL12 22 24 0 0 0 0 0 0 0 0999 V2000 -0.0240 -0.1145 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6738 0.3170 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0240 -0.9189 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4302 -0.1145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6738 -1.3503 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4302 -0.9189 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7271 0.3170 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6738 1.1267 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0240 1.5634 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7271 1.1267 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6206 -1.5207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1440 -1.3609 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4302 0.6952 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9682 0.4768 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1813 -0.3276 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4302 -0.1145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0240 2.3731 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4302 1.5634 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6206 -2.3731 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4302 -1.3024 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1813 0.3170 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1813 1.1267 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 3 1 0 0 6 5 1 0 0 7 1 1 0 0 8 2 1 0 0 9 10 1 0 0 10 7 1 0 0 11 3 2 0 0 12 6 2 0 0 13 2 1 0 0 14 4 1 0 0 15 4 1 0 0 16 7 2 0 0 17 9 1 0 0 18 10 2 0 0 19 11 1 0 0 20 11 1 0 0 21 16 1 0 0 22 21 2 0 0 9 8 2 0 0 6 4 1 0 0 18 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 297.391 > CP/8V-035 > C19H23NO2 > 1-Isopropylidene-4,4,4a,6-tetramethyl-4,4a-dihydro-[1,3]oxazino[3,4-a]quinolin-3-one $$$$ CDXL12 22 24 0 0 0 0 0 0 0 0999 V2000 0.4395 0.2158 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4395 -0.5986 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1405 0.6526 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1405 -0.9707 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.9010 0.2158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9010 -0.5986 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2670 0.6526 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1405 1.4722 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2670 1.4722 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4395 1.8983 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1537 -1.1917 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9680 0.2158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5967 -0.9490 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9680 1.8983 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9010 1.0839 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4510 0.8144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6613 0.0540 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7284 0.6526 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7284 1.4722 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9680 -0.9221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1537 -2.0061 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6613 2.0061 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 3 1 0 0 6 5 1 0 0 7 1 1 0 0 8 3 1 0 0 9 7 1 0 0 10 9 1 0 0 11 2 2 0 0 12 7 2 0 0 13 6 2 0 0 14 9 2 0 0 15 3 1 0 0 16 5 1 0 0 17 5 1 0 0 18 12 1 0 0 19 18 2 0 0 20 11 1 0 0 21 11 1 0 0 22 19 1 0 0 10 8 2 0 0 6 4 1 0 0 14 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 297.391 > CP/8V-039 > C19H23NO2 > 1-Isopropylidene-4,4,4a,8-tetramethyl-4,4a-dihydro-[1,3]oxazino[3,4-a]quinolin-3-one $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 2.0198 0.6908 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1731 0.6908 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7990 -0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1731 -0.7380 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0198 -0.7380 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3887 -0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5859 -1.3251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1517 -1.4810 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3782 -2.0627 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7990 1.3766 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2171 -0.5822 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0561 0.3738 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7388 0.3738 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1513 1.0883 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7388 1.8028 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1513 2.5172 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9763 2.5172 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3887 1.8028 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9763 1.0883 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3290 -1.6939 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3807 -2.5172 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0160 -1.2373 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3 12 1 0 0 1 6 1 0 0 12 13 2 3 0 13 14 1 0 0 4 7 1 0 0 1 2 2 0 0 7 8 1 0 0 2 3 1 0 0 7 9 1 0 0 7 20 1 0 0 3 4 1 0 0 2 10 1 0 0 4 5 1 0 0 3 11 1 0 0 5 6 2 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 14 19 1 0 0 20 21 2 0 0 20 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 297.391 > CP/9V-055 > C19H23NO2 > 2-[6-(Benzylidene-amino)-5,6-dimethyl-cyclohexa-2,4-dienyl]-2-methyl-propionic acid $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 -0.1043 0.4639 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4250 -0.0707 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2739 -0.0707 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1053 1.2551 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4764 1.8421 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2729 1.6273 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4879 0.8308 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9008 0.2490 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0125 -0.7853 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8125 -0.7853 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2250 -1.4996 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8125 -2.2141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0125 -2.2141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4250 -1.4996 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8608 0.4639 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6469 0.2136 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6846 1.2698 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8608 -0.6523 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6509 -1.4502 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.6567 -0.4352 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.8598 2.2141 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.6567 2.0006 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 15 1 0 0 2 9 1 0 0 1 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 7 1 0 0 7 8 2 0 0 1 8 1 0 0 6 21 1 0 0 3 18 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 15 16 2 0 0 15 17 1 0 0 18 19 2 0 0 18 20 1 0 0 21 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 298.29 > CP/9V-018 > C17H14O5 > 2-[(4-Methoxy-phenyl)-phenyl-methylene]-malonic acid $$$$ CDXL12 23 26 0 0 0 0 0 0 0 0999 V2000 -2.8705 1.5465 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8705 0.7367 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1191 0.3053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4160 0.7367 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4160 1.5465 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1191 1.9780 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7127 1.9780 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.1215 1.3867 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5529 0.6835 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6884 1.3867 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1199 0.6835 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9298 0.6835 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3612 1.3867 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9298 2.0899 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1199 2.0899 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9068 -0.1263 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0970 -0.3394 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4902 -0.7096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2767 -1.5065 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8600 -2.0899 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6570 -1.8764 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8705 -1.0794 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2870 -0.4962 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 1 2 2 0 0 11 16 1 0 0 16 18 1 0 0 7 8 1 0 0 16 17 2 0 0 2 3 1 0 0 8 9 2 0 0 4 9 1 0 0 3 4 2 0 0 8 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 5 7 1 0 0 10 11 2 0 0 11 12 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 18 23 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 M END > 298.338 > CP/3V-001 > C20H14N2O > [2-(1H-Benzoimidazol-2-yl)-phenyl]-phenyl-methanone $$$$ CDXL12 23 26 0 0 0 0 0 0 0 0999 V2000 -2.6032 0.2673 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6032 -0.5830 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9131 -0.9573 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2234 -0.5830 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2234 0.2673 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9131 0.6416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5336 0.6416 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4267 -0.7968 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.1565 -0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5336 1.4920 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9532 -0.0001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3658 -0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9532 -1.4290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3658 -2.1433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1906 -2.1433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6032 -1.4290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1906 -0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3658 0.7144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1906 0.7144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6032 1.4289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1906 2.1433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3658 2.1433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9532 1.4289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 9 11 1 0 0 11 18 1 0 0 11 12 1 0 0 5 6 2 0 0 1 6 1 0 0 5 7 1 0 0 1 2 2 0 0 4 8 1 0 0 2 3 1 0 0 7 9 1 0 0 8 9 2 0 0 3 4 2 0 0 7 10 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 12 17 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 18 23 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 M END > 298.381 > CP/3V/061 > C21H18N2 > 2-Benzhydryl-1-methyl-1H-benzoimidazole $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 -1.1081 -0.9757 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4088 -1.3845 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4133 -2.1945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5675 2.1595 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5675 1.3487 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8649 0.9163 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1622 1.3487 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1622 2.1595 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8649 2.5919 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3514 1.0784 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.1351 1.7811 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3514 2.4297 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3514 0.2676 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1081 -0.1649 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3514 -0.1649 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.1622 0.0514 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8648 -0.3270 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5675 0.0514 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5675 0.9163 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0270 1.4567 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1622 0.9163 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2811 -2.5919 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 10 11 1 0 0 11 12 2 0 0 8 12 1 0 0 4 5 2 0 0 10 13 1 0 0 5 6 1 0 0 13 14 1 0 0 6 7 2 0 0 13 15 1 0 0 7 8 1 0 0 15 16 1 0 0 8 9 2 0 0 16 17 1 0 0 4 9 1 0 0 17 18 1 0 0 18 19 2 0 0 1 2 2 0 0 19 20 1 0 0 2 3 1 0 0 16 21 2 0 0 14 1 1 0 0 7 10 1 0 0 3 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 298.383 > CP-1010 > C17H22N4O > Pent-3-enoic acid (1-benzotriazol-1-yl-hex-3-enyl)-amide $$$$ CDXL12 23 25 0 0 0 0 0 0 0 0999 V2000 -1.3077 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4610 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1224 -0.5834 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1224 -1.4354 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8143 -0.2170 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.5288 -0.6295 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5288 -1.4545 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2432 -1.8670 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9577 -1.4545 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9577 -0.6295 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2432 -0.2170 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7202 0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3077 1.4289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7202 2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5452 2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9577 1.4289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5452 0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7202 -0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5452 -0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9577 -1.4289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5452 -2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7202 -2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3077 -1.4289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 3 4 2 0 0 18 1 1 0 0 3 5 1 0 0 5 6 1 0 0 1 12 1 0 0 2 3 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 6 11 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 12 17 1 0 0 21 22 1 0 0 22 23 2 0 0 18 23 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 M END > 299.366 > CP/9V-019 > C21H17NO > 3,3,N-Triphenyl-acrylamide $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 0.2937 0.4980 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2938 -0.0895 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0062 0.9188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0063 -0.5062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4270 -0.4937 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9937 1.7437 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0771 1.2979 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.8813 0.4980 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0895 0.2938 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7188 0.5063 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1312 -0.0812 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7188 -0.0937 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0063 -1.3312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4270 -1.3187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6688 1.2979 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4312 0.9230 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1395 -1.7312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8438 -0.4813 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7188 -1.7437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4312 -0.5062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8563 -1.3146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4312 -1.3312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 2 1 0 0 6 3 2 0 0 7 1 1 0 0 8 2 1 0 0 9 1 1 0 0 10 3 1 0 0 11 5 1 0 0 12 4 2 0 0 13 4 1 0 0 14 5 2 0 0 15 8 1 0 0 16 10 1 0 0 17 14 1 0 0 18 11 2 0 0 19 13 2 0 0 20 12 1 0 0 21 17 2 0 0 22 19 1 0 0 21 18 1 0 0 20 22 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 300.349 > SC-3111 > C18H20O4 > 2-Hydroxy-3-methoxy-2-methyl-3,3-diphenyl-propionic acid methyl ester $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 0.9611 1.0717 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9611 0.2466 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2466 -0.1658 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2466 1.4842 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6756 1.4842 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4677 -0.5783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4677 -1.4032 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1822 -1.8158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8966 -1.4032 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8966 -0.5783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1822 -0.1658 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6592 -0.8802 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4841 -0.8802 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8966 -1.5947 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4841 -2.3091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6592 -2.3091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2466 -1.5947 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 0.2466 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1658 0.5487 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9907 0.5487 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3736 -0.4678 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6756 2.3091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 1 4 2 0 0 1 5 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 6 11 2 0 0 3 6 1 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 12 17 2 0 0 3 12 1 0 0 2 18 1 0 0 19 20 1 0 0 3 19 1 0 0 2 21 1 0 0 5 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 300.349 > SC-3111 > C18H20O4 > 2-Hydroxy-3-methoxy-2-methyl-3,3-diphenyl-propionic acid methyl ester $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 -2.5090 1.5063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5090 0.6966 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7527 0.2650 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0547 0.6966 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0547 1.5063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7527 1.9378 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 0.2650 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 0.6966 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 1.5063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 1.9378 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 -0.5446 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1612 -0.7576 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 -0.9761 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0547 0.2650 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0547 -0.5446 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8059 0.6966 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8059 1.5063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5090 0.2650 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5647 -1.3544 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3607 -1.5715 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0187 -1.9378 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8155 -1.7243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 9 10 2 0 0 5 10 1 0 0 4 5 1 0 0 7 11 1 0 0 5 6 2 0 0 11 12 1 0 0 11 19 1 0 0 1 6 1 0 0 11 13 1 0 0 8 14 1 0 0 1 2 2 0 0 14 15 2 0 0 2 3 1 0 0 14 16 1 0 0 3 4 2 0 0 16 17 1 0 0 4 7 1 0 0 16 18 1 0 0 7 8 1 0 0 8 9 1 0 0 19 20 2 0 0 19 21 1 0 0 21 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 300.392 > CP/8V-044 > C19H24O3 > 2-(2-Isobutyryl-1,2-dihydro-naphthalen-1-yl)-2-methyl-propionic acid methyl ester $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -0.1497 0.7418 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1552 2.1677 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5619 -0.4946 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.1497 -0.0824 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6443 0.5276 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5674 1.4589 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5700 -1.3188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9464 0.5276 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2321 1.2445 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2707 -0.0715 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3586 1.2445 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1469 -1.7281 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3586 0.9396 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0590 2.9672 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9136 2.4837 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8585 -1.3105 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2845 -1.7281 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1469 -2.5524 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2845 -2.5524 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5700 -2.9672 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 4 1 0 0 4 1 1 0 0 5 1 1 0 0 6 2 1 0 0 7 3 1 0 0 8 1 1 0 0 9 5 1 0 0 10 3 2 0 0 11 8 1 0 0 12 7 1 0 0 13 5 1 0 0 14 2 1 0 0 15 2 1 0 0 16 12 1 0 0 17 7 1 0 0 18 12 1 0 0 19 17 1 0 0 20 19 1 0 0 11 6 1 0 0 9 6 1 0 0 18 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 300.457 > SC-5116 > C16H28O3S > 1-(2-Hydroxy-cyclohexanesulfinylmethyl)-7,7-dimethyl-bicyclo[2.2.1]heptan-2-ol $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.8562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3789 -1.0316 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 -0.2063 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3356 -1.4441 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3356 -0.6191 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.0313 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.8562 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 1.8562 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 1 6 1 0 0 1 7 1 0 0 4 7 1 0 0 2 8 1 0 0 7 9 1 0 0 7 10 1 0 0 12 13 2 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 17 18 1 0 0 18 19 1 0 0 14 19 1 0 0 12 14 1 0 0 15 20 1 0 0 11 12 1 0 0 1 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 300.457 > SC-5116 > C16H28O3S > 1-(2-Hydroxy-cyclohexanesulfinylmethyl)-7,7-dimethyl-bicyclo[2.2.1]heptan-2-ol $$$$ CDXL12 20 19 0 0 0 0 0 0 0 0999 V2000 0.5468 0.6091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1294 -0.1048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5389 -0.8212 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3657 -0.8247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7811 -0.1060 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3692 0.6073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6977 -0.1023 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6049 -0.1023 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.1141 -0.8145 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.9387 -0.8099 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1526 -0.2672 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2083 -1.1042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5532 0.4874 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.8376 -0.6451 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3490 -0.0967 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.3570 -1.5261 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.0130 0.6141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.8376 0.6141 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.5966 1.3303 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 3.4712 1.5261 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 9 10 1 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 2 3 1 0 0 2 7 1 0 0 11 12 1 0 0 11 13 1 0 0 11 14 1 0 0 15 11 1 0 0 10 15 1 0 0 10 16 2 0 0 8 17 1 0 0 5 8 1 0 0 17 18 1 0 0 3 4 2 0 0 17 19 2 0 0 7 9 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 300.784 > CP-2075 > C13H21ClN4O2 > (4-Guanidino-benzyl)-carbamic acid tert-butyl ester Hydrochloride $$$$ CDXL12 23 25 0 0 0 0 0 0 0 0999 V2000 -2.4785 -1.4460 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4785 -2.2583 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7724 -2.6937 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0716 -2.2583 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0716 -1.4460 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7724 -1.0160 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3657 -1.0160 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3657 -0.2039 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3352 -1.4460 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3352 -2.2583 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0412 -2.6937 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8003 -2.2583 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8003 -1.4460 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0412 -1.0160 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3352 0.2314 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3352 1.0435 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0716 0.2314 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0496 1.4561 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7641 1.0435 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4785 1.4561 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4785 2.2811 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7641 2.6937 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0496 2.2811 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 7 1 0 0 8 15 1 0 0 1 2 2 0 0 15 16 1 0 0 7 8 1 0 0 8 17 2 0 0 16 18 1 0 0 2 3 1 0 0 7 9 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 18 23 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 M END > 301.382 > CP/3V-036 > C21H19NO > N-Benzyl-2,2-diphenyl-acetamide $$$$ CDXL12 21 23 0 0 0 0 0 0 0 0999 V2000 0.3296 -0.3954 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.3401 0.4376 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4138 0.8067 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4138 1.6608 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0360 0.8067 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5457 -1.1916 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1309 -0.1793 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3875 -0.7962 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0360 1.6608 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3401 2.0404 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1098 0.4376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1098 2.0404 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8269 1.4499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7215 2.0404 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3875 -1.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1098 -0.3849 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7953 0.8067 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7953 1.6608 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8216 -0.7962 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1098 -2.0404 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8269 -1.6292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 3 1 0 0 5 2 1 0 0 6 1 2 0 0 7 1 2 0 0 8 1 1 0 0 9 5 1 0 0 10 9 1 0 0 11 3 2 0 0 12 4 2 0 0 13 9 1 0 0 14 9 1 0 0 15 8 1 0 0 16 8 2 0 0 17 11 1 0 0 18 17 2 0 0 19 16 1 0 0 20 15 2 0 0 21 19 2 0 0 20 21 1 0 0 10 4 1 0 0 18 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 301.403 > CP/6V-040 > C17H19NO2S > 1-Benzenesulfonyl-3,3-dimethyl-1,2,3,4-tetrahydro-quinoline $$$$ CDXL12 22 25 0 0 0 0 0 0 0 0999 V2000 0.3561 -0.2082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3561 0.2082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0724 0.2040 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0765 -0.2082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3561 -1.0328 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3561 1.0328 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0765 -1.0328 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0724 1.0328 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3561 -1.4451 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3561 1.4451 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7887 0.2040 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7846 -0.2082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0765 1.4451 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0724 -1.4451 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7846 -1.0328 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7887 1.0328 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3561 2.2697 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3561 -2.2697 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.5050 -0.2082 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5050 0.2040 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5050 -1.4451 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.5050 1.4451 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 2 0 0 4 2 1 0 0 5 1 1 0 0 6 2 2 0 0 7 9 1 0 0 8 3 1 0 0 9 5 1 0 0 10 8 1 0 0 11 4 2 0 0 12 3 1 0 0 13 6 1 0 0 14 5 2 0 0 15 14 1 0 0 16 13 2 0 0 17 10 2 0 0 18 9 2 0 0 19 11 1 0 0 20 12 1 0 0 21 15 1 0 0 22 16 1 0 0 12 15 2 0 0 4 7 1 0 0 6 10 1 0 0 11 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 302.193 > SC-3023 > C14H6O8 > Ellagic acid $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 -2.5247 1.1163 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5247 0.3014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8216 -0.1302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1132 0.3014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1132 1.1163 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8216 1.5530 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 -0.1302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 0.3014 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 1.1163 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 1.5530 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 2.3679 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 -0.9452 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0600 -0.1302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0600 -0.9452 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8216 0.3014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8216 1.1163 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5247 -0.1302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1665 -1.1635 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7884 -1.6534 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0266 -1.6534 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3859 -2.3679 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8515 -1.6534 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 15 17 1 0 0 12 20 1 0 0 4 7 1 0 0 12 18 1 0 0 7 8 1 0 0 12 19 1 0 0 8 9 1 0 0 9 10 2 0 0 5 10 1 0 0 4 5 1 0 0 10 11 1 0 0 5 6 2 0 0 7 12 1 0 0 1 6 1 0 0 8 13 1 0 0 13 14 2 0 0 1 2 2 0 0 13 15 1 0 0 2 3 1 0 0 15 16 1 0 0 3 4 2 0 0 20 21 2 0 0 20 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 302.368 > CP/10V-050 > C17H22N2O3 > 2-(2-Isobutyryl-4-methyl-1,2-dihydro-phthalazin-1-yl)-2-methyl-propionic acid $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 -0.3560 -0.2163 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 0.2004 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -1.0390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 1.0337 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0734 0.1951 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0785 -0.2004 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3718 1.4504 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0839 1.0232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4404 -1.8145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0785 -1.0337 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1820 -2.2733 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7907 0.2109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1050 -1.4030 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4984 -1.1128 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1630 -2.1151 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7960 -0.2163 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3718 2.2733 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7960 1.4346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5080 -0.2004 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7907 1.0337 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5080 0.1951 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5080 1.0179 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 1 1 0 0 6 2 1 0 0 7 8 1 0 0 8 5 1 0 0 9 3 1 0 0 10 6 2 0 0 11 9 2 0 0 12 6 1 0 0 13 3 1 0 0 14 3 1 0 0 15 9 1 0 0 16 5 2 0 0 17 7 1 0 0 18 8 2 0 0 19 12 1 0 0 20 12 1 0 0 21 16 1 0 0 22 21 2 0 0 7 4 2 0 0 22 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 302.368 > CP/10V-068 > C17H22N2O3 > 2-(2-Isobutyryl-4-methyl-2H-cinnolin-1-yl)-2-methyl-propionic acid $$$$ CDXL12 22 24 0 0 0 0 0 0 0 0999 V2000 0.3730 0.1932 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3730 1.0293 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3413 -0.2090 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0557 0.1932 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1669 1.2832 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3413 -1.0346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3413 1.4420 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1615 -0.0662 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0557 1.0293 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6431 0.6059 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3677 -1.4473 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4685 0.6006 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0557 -1.4473 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3730 1.8442 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7595 -0.2090 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7595 1.4314 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3413 2.2674 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0557 -2.2674 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7595 -1.0346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0821 2.2674 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4685 0.2037 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4685 1.0293 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 1 0 0 5 2 1 0 0 6 3 1 0 0 7 2 1 0 0 8 1 1 0 0 9 4 1 0 0 10 8 1 0 0 11 6 2 0 0 12 10 2 0 0 13 6 1 0 0 14 2 1 0 0 15 4 2 0 0 16 9 2 0 0 17 7 1 0 0 18 13 1 0 0 19 13 1 0 0 20 14 1 0 0 21 15 1 0 0 22 21 2 0 0 5 10 1 0 0 9 7 1 0 0 16 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 302.368 > CP/10V-096 > C17H22N2O3 > 10a-Ethyl-5-isobutyryl-10-methyl-10,10a-dihydro-5H-oxazolo[3,2-b]cinnolin-2-one $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 0.3539 0.5802 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3593 0.1757 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3593 -0.6493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3539 1.4106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0725 0.1757 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0779 0.5908 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3593 1.8364 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1258 -1.0166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0779 1.4106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0725 -0.6547 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.8018 -0.5589 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7805 0.5802 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4605 -1.4212 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4870 -0.7346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1791 -1.8364 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0725 1.8204 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7859 0.1757 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7859 1.8258 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7805 1.4052 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4991 0.1651 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4991 0.5802 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4991 1.4106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 1 1 0 0 5 1 1 0 0 6 2 1 0 0 7 4 2 0 0 8 3 1 0 0 9 7 1 0 0 10 5 2 0 0 11 8 2 0 0 12 5 1 0 0 13 3 1 0 0 14 3 1 0 0 15 8 1 0 0 16 4 1 0 0 17 6 2 0 0 18 9 2 0 0 19 12 1 0 0 20 12 1 0 0 21 17 1 0 0 22 18 1 0 0 6 9 1 0 0 21 22 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 302.368 > CP/10V-115 > C17H22N2O3 > 2-(2-Isobutyryl-3-methyl-2H-cinnolin-1-yl)-2-methyl-propionic acid $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 -0.3570 0.3649 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3570 0.7774 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3570 -0.4601 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0709 0.3702 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0709 0.7774 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1080 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 1.6077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0709 -0.4548 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.8007 -0.3649 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0709 1.6024 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3623 2.0149 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 0.7827 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4522 -1.2322 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4944 -0.5341 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1661 -1.6500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7902 0.3649 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7902 2.0149 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4988 0.3808 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7795 1.6077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9012 -2.0149 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4988 0.7774 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4988 1.6024 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 2 1 0 0 5 1 1 0 0 6 3 1 0 0 7 2 1 0 0 8 4 2 0 0 9 6 2 0 0 10 5 1 0 0 11 10 1 0 0 12 4 1 0 0 13 3 1 0 0 14 3 1 0 0 15 6 1 0 0 16 5 2 0 0 17 10 2 0 0 18 12 1 0 0 19 12 1 0 0 20 15 1 0 0 21 16 1 0 0 22 21 2 0 0 11 7 2 0 0 22 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 302.368 > CP/10V-107 > C17H22N2O3 > 2-(2-Isobutyryl-2H-cinnolin-1-yl)-2-methyl-propionic acid methyl ester $$$$ CDXL12 18 20 0 0 0 0 0 0 0 0999 V2000 -0.3540 -1.0329 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3623 0.6205 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3623 -0.6205 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3581 0.2082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0663 -0.6205 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0746 0.2040 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3498 -1.8575 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0704 0.6205 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0746 -1.0329 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -1.7867 -1.0412 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7867 0.6163 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7867 0.2082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0621 1.4410 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4989 -0.6288 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4989 0.1958 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7742 1.8575 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4989 0.6288 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4989 1.4535 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 6 1 0 0 3 1 1 0 0 4 3 1 0 0 5 1 1 0 0 6 5 1 0 0 7 1 2 0 0 8 4 1 0 0 9 3 1 0 0 10 5 2 0 0 11 6 2 0 0 12 8 2 0 0 13 8 1 0 0 14 10 1 0 0 15 14 2 0 0 16 13 2 0 0 17 12 1 0 0 18 16 1 0 0 4 2 1 0 0 11 15 1 0 0 17 18 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 303.151 > SC-4016 > C15H11BrO2 > 3-Bromo-2-phenyl-chroman-4-one $$$$ TBU TBU CDXL12 22 24 0 0 0 0 0 0 0 0999 V2000 -2.5914 1.4261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5914 0.5507 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8772 0.1638 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1683 0.5507 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1683 1.4261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8772 1.8073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3465 0.3304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1477 0.9856 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3465 1.6462 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1477 -0.3839 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9156 -0.1100 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9156 0.7118 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6203 -0.7653 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7374 -0.3302 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3139 -0.2334 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2981 -1.5900 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3785 -1.0398 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5289 -1.0928 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1165 -1.8073 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3539 -1.0928 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5914 -1.8073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7665 -1.8073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 10 18 1 0 0 4 7 1 0 0 11 14 2 0 0 7 8 1 0 0 8 9 1 0 0 5 9 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 7 10 1 0 0 13 15 1 0 0 13 16 1 0 0 13 17 1 0 0 10 11 1 0 0 11 12 1 0 0 8 12 1 0 0 1 6 1 0 0 10 13 1 0 0 18 19 2 0 0 18 20 1 0 0 20 22 1 0 0 21 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 303.353 > CP/6V-039 > C17H21NO4 > 3-tert-Butyl-2-oxo-2,3,3a,8-tetrahydro-1-oxa-8a-aza-cyclopenta[a]indene-3-carboxylic acid ethyl ester $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 -2.8852 1.5233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8852 0.7084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1235 0.2716 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4203 0.7084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4203 1.5233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1235 1.9547 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7118 0.2716 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0089 0.7084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0089 1.5233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7118 1.9547 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7118 -0.5433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4148 -0.9215 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7529 0.2716 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1151 -1.1398 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6998 -0.9215 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1151 -1.9547 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5123 -0.4985 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3259 -0.2754 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4562 0.6832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4513 1.5082 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1731 0.2749 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8852 0.6916 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 9 10 1 0 0 5 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 7 11 1 0 0 11 12 2 0 0 8 13 1 0 0 11 14 1 0 0 1 2 2 0 0 14 15 1 0 0 2 3 1 0 0 14 16 1 0 0 3 4 2 0 0 13 17 1 0 0 4 7 1 0 0 13 18 1 0 0 13 19 1 0 0 7 8 1 0 0 8 9 1 0 0 19 20 2 0 0 19 21 1 0 0 21 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 303.396 > CP/8V-041 > C18H25NO3 > 2-(1-Isobutyryl-1,2,3,4-tetrahydro-quinolin-2-yl)-2-methyl-propionic acid methyl ester $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 2.2026 -0.1925 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4875 -0.5994 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4825 -1.4177 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1908 -1.8349 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9058 -1.4280 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9124 -0.6036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7125 0.6325 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4274 1.0725 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1975 0.6325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4274 1.8975 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 1.0725 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7725 0.6325 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 1.8975 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2026 0.6325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4875 1.0725 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4875 1.8975 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1975 -0.1925 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9124 -0.6324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9124 -1.4574 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1975 -1.8975 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4274 -1.4574 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4274 -0.6324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 6 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 1 2 2 0 0 9 17 1 0 0 11 12 1 0 0 11 13 1 0 0 8 10 2 0 0 7 8 1 0 0 14 1 1 0 0 14 15 1 0 0 12 15 1 0 0 7 11 1 0 0 15 16 2 0 0 8 9 1 0 0 17 18 1 0 0 18 19 1 0 0 19 20 1 0 0 20 21 1 0 0 21 22 1 0 0 17 22 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 304.427 > CP-1018 > C18H28N2O2 > 2-Cyclohex-1-enyl-N-[1-(2-cyclohex-1-enyl-acetylamino)-ethyl]-acetamide $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -0.0335 -0.0226 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.1194 1.1796 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1194 0.4038 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4463 -0.0124 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7733 0.4038 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7733 1.1796 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4463 1.5907 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6242 0.4038 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6242 1.1796 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6753 -1.2200 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3977 -0.8037 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1142 -1.2175 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1147 -2.0474 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3929 -2.4618 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6740 -2.0458 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0436 -0.8139 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.2594 -1.6101 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8399 -0.5981 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4050 1.6368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1194 1.2243 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4050 2.4618 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 10 1 0 0 1 16 1 0 0 16 10 1 0 0 16 17 2 0 0 16 18 2 0 0 6 7 2 0 0 2 7 1 0 0 5 1 1 0 0 2 3 2 0 0 1 8 1 0 0 3 4 1 0 0 8 9 1 0 0 9 19 1 0 0 4 5 2 0 0 5 6 1 0 0 19 20 1 0 0 19 21 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 305.349 > CP/6V-058 > C15H15NO4S > 3-(Benzenesulfonyl-phenyl-amino)-propionic acid $$$$ CDXL12 23 24 0 0 0 0 0 0 0 0999 V2000 -2.1405 -0.0059 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1419 -0.8340 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4255 -1.2445 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7126 -0.8335 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7162 -0.0012 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4278 0.4097 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0022 0.4121 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7155 0.0057 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0062 1.2373 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8581 -1.2433 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7153 -0.8165 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4319 -1.2281 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1418 -0.8148 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1398 0.0158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4222 0.4227 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8603 -1.2199 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.8657 -2.0452 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5736 -0.8055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5736 -0.8326 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8590 -2.0684 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7187 1.6491 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7076 1.6559 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4221 2.0684 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 14 15 2 0 0 15 8 1 0 0 3 4 2 0 0 13 16 1 0 0 7 8 1 0 0 16 17 1 0 0 16 18 1 0 0 7 9 2 0 0 10 19 1 0 0 9 22 1 0 0 10 20 1 0 0 9 21 1 0 0 4 5 1 0 0 2 10 1 0 0 2 3 1 0 0 8 11 2 0 0 5 6 2 0 0 11 12 1 0 0 6 1 1 0 0 12 13 2 0 0 1 2 2 0 0 13 14 1 0 0 5 7 1 0 0 22 23 3 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 M END > 305.417 > CP/1V-031 > C20H23N3 > 3,3-Bis-(4-dimethylamino-phenyl)-2-isocyano-acrylonitrile $$$$ CDXL12 23 25 0 0 0 0 0 0 0 0999 V2000 -2.2022 -0.6770 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2022 -1.5720 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4754 -1.9624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7540 -1.5720 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7540 -0.6770 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4754 -0.2918 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0271 -1.9624 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7540 -1.5720 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7540 -0.6770 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0271 -0.2918 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0271 0.5977 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4754 -1.9624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2022 -1.5720 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2022 -0.6770 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4754 -0.2918 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5858 1.1564 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3826 0.9429 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1691 1.7398 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3723 1.9534 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5858 1.1564 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4093 1.9624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1691 1.7398 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3827 0.9429 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 9 10 2 0 0 5 10 1 0 0 4 5 1 0 0 10 11 1 0 0 5 6 2 0 0 1 6 1 0 0 1 2 2 0 0 8 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 9 15 1 0 0 11 20 1 0 0 11 16 1 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 16 17 1 0 0 16 18 1 0 0 16 19 1 0 0 20 21 1 0 0 20 22 1 0 0 20 23 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 M END > 305.456 > CP/4V-037 > C22H27N > 9-(1-tert-Butyl-2,2-dimethyl-propyl)-acridine $$$$ CDXL12 17 17 0 0 0 0 0 0 0 0999 V2000 -2.1403 0.4135 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1403 -0.4115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4283 -0.8198 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7163 -0.4115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7163 0.4135 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4283 0.8302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4283 -1.6448 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -2.8542 -0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0006 0.8240 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7126 0.4093 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4283 0.8198 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4307 1.6448 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1416 0.4051 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8561 0.8176 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5705 0.4051 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8560 0.8240 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.5705 0.4115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 11 12 2 0 0 5 6 1 0 0 3 7 1 0 0 1 2 1 0 0 2 8 1 0 0 1 16 1 0 0 1 6 1 0 0 5 9 1 0 0 2 3 1 0 0 9 10 2 0 0 3 4 1 0 0 10 11 1 0 0 11 13 1 0 0 13 14 1 0 0 14 15 1 0 0 16 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 307.181 > SC-2053 > C12H19BrO4 > 3-(3-Bromo-4-hydroxy-5-methoxy-cyclohexyl)-acrylic acid ethyl ester $$$$ CDXL12 23 26 0 0 0 0 0 0 0 0999 V2000 -0.0558 -0.0505 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4866 0.5877 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3749 -0.7526 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.5877 -0.7526 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6462 0.7526 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1832 -0.5877 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2949 0.2686 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3481 0.3218 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3481 -0.3802 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8906 -0.9705 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4866 1.4013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6462 1.5608 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5877 -1.6140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0501 0.0505 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9969 0.6515 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0501 -0.7526 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0501 0.7526 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0769 1.9970 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0558 1.9970 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3481 -1.9970 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3481 1.9970 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0501 1.5608 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0501 -1.6140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 1 1 0 0 6 3 1 0 0 7 2 1 0 0 8 5 2 0 0 9 4 1 0 0 10 6 2 0 0 11 2 1 0 0 12 5 1 0 0 13 4 2 0 0 14 7 1 0 0 15 7 1 0 0 16 9 2 0 0 17 8 1 0 0 18 11 1 0 0 19 11 1 0 0 20 13 1 0 0 21 12 2 0 0 22 21 1 0 0 23 20 2 0 0 9 8 1 0 0 7 6 1 0 0 17 22 2 0 0 23 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 M END > 307.386 > CP/9V-047 > C20H21NO2 > spiro[3-Isopropyl-4,4-dimethyl-oxazolidin-5-one-2,9'-fluorene] $$$$ CDXL12 21 23 0 0 0 0 0 0 0 0999 V2000 -0.8624 0.7252 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8679 2.1507 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1510 -0.5109 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.8624 -0.0989 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1263 -1.3595 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0686 0.5109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2800 1.4420 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6590 0.5109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6042 -1.7524 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4807 1.2277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5576 -0.0879 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.0709 1.2277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8213 -1.7963 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6455 -2.5709 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6455 0.9229 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6537 2.9499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6260 2.4666 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2964 -1.3019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3733 -2.9499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0298 -1.6809 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0709 -2.5049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 4 1 0 0 4 1 1 0 0 5 3 1 0 0 6 1 1 0 0 7 2 1 0 0 8 1 1 0 0 9 5 1 0 0 10 6 1 0 0 11 3 2 0 0 12 8 1 0 0 13 5 2 0 0 14 9 2 0 0 15 6 1 0 0 16 2 1 0 0 17 2 1 0 0 18 9 1 0 0 19 14 1 0 0 20 18 1 0 0 21 20 1 0 0 12 7 1 0 0 10 7 1 0 0 19 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 308.479 > SC-5114 > C18H28O2S > 1-(1-Cyclohex-1-enyl-ethenesulfinylmethyl)-7,7-dimethyl-bicyclo[2.2.1]heptan-2-ol $$$$ CDXL12 21 23 0 0 0 0 0 0 0 0999 V2000 1.4289 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -1.8562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0934 -1.0316 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8578 -0.2063 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3789 -1.4441 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3789 -0.6191 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 1.0313 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 1.8562 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8578 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8578 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 1 6 1 0 0 1 7 1 0 0 4 7 1 0 0 2 8 1 0 0 7 9 1 0 0 7 10 1 0 0 12 13 2 0 0 14 15 2 0 0 12 14 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 1 0 0 19 20 1 0 0 20 21 1 0 0 16 21 1 0 0 15 16 1 0 0 11 12 1 0 0 1 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 308.479 > SC-5114 > C18H28O2S > (E)-1-(((2-(cyclohex-1-en-1-yl)vinyl)sulfinyl)methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol $$$$ CDXL12 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1869 0.8365 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1869 0.0266 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4837 -0.4048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7859 0.0266 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7859 0.8365 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4837 1.2680 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0825 -0.4048 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6739 0.0266 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6739 0.8365 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0825 1.2680 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3771 1.2680 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3771 2.0777 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6739 2.4558 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0825 2.0777 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0825 -1.2147 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7859 -1.6461 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4837 -1.2147 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7859 -2.4558 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3771 -0.4048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9683 0.1864 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1869 -0.6233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4303 -1.3212 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1674 -1.6916 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 10 14 1 0 0 1 2 2 0 0 7 15 1 0 0 2 3 1 0 0 15 16 1 0 0 3 4 2 0 0 16 17 1 0 0 4 7 1 0 0 16 18 1 0 0 7 8 1 0 0 8 19 1 0 0 8 9 1 0 0 19 20 1 0 0 9 10 2 0 0 19 21 1 0 0 19 22 1 0 0 5 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 9 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 22 23 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 M END > 309.445 > CP/8V-042 > C21H27NO > 2-(5-Isobutyl-5,6-dihydro-phenanthridin-6-yl)-2-methyl-propan-1-ol $$$$ CDXL12 22 22 0 0 0 0 0 0 0 0999 V2000 -0.7146 0.4102 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7157 -0.4170 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0010 -0.8299 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7154 -0.4166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7126 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0027 0.8230 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4306 -0.8279 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1444 -0.4143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8595 -0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1431 0.4106 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4305 -0.8290 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1447 -0.4159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8595 -0.8278 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1440 0.4090 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0011 -1.6549 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7215 -2.0605 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4315 -1.6404 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7303 -2.8855 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0053 1.6480 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7092 2.0605 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7197 2.0605 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7197 2.8855 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 6 19 1 0 0 12 14 2 0 0 1 2 2 0 0 3 15 1 0 0 4 7 1 0 0 15 16 1 0 0 3 4 2 0 0 16 17 1 0 0 7 8 1 0 0 16 18 2 0 0 8 9 1 0 0 4 5 1 0 0 8 10 2 0 0 2 3 1 0 0 2 11 1 0 0 5 6 2 0 0 11 12 1 0 0 6 1 1 0 0 12 13 1 0 0 19 20 2 0 0 19 21 1 0 0 21 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 310.256 > SC-2008 > C14H14O8 > 3,4,5-Triacetoxy-benzoic acid methyl ester $$$$ CDXL12 23 25 0 0 0 0 0 0 0 0999 V2000 1.4951 0.4285 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4909 -0.3965 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2743 -0.6555 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.7626 0.0096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2810 0.6794 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0687 0.4289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0676 -0.3985 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7824 -0.8113 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7806 0.8417 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6785 -1.3670 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2610 -2.0786 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6458 0.8412 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.5035 -1.3727 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6471 -0.8104 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 -1.3601 0.4286 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3613 -0.3973 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6478 -1.6354 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.0746 0.8411 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0746 1.6661 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5035 1.6661 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5035 0.8411 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7891 2.0786 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7891 0.4286 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 10 11 1 0 0 1 2 1 0 0 6 12 1 0 0 10 13 2 0 0 6 7 2 0 0 7 14 1 0 0 2 3 1 0 0 12 15 1 0 0 15 18 1 0 0 7 8 1 0 0 14 16 1 0 0 8 2 2 0 0 14 17 1 0 0 3 4 1 0 0 1 9 2 0 0 9 6 1 0 0 4 5 1 0 0 3 10 1 0 0 5 1 1 0 0 18 19 2 0 0 20 21 1 0 0 18 23 1 0 0 19 22 1 0 0 22 20 2 0 0 21 23 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 M END > 311.14 > CP-2063B > C17H18BNO4 > 1-(5-Benzyloxy-2,3-dihydro-indol-1-yl)-ethanone-6-boronic acid $$$$ CDXL12 24 27 0 0 0 0 0 0 0 0999 V2000 -2.5965 1.3431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5965 0.5314 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8923 0.1497 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1881 0.5314 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1881 1.3431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8923 1.7732 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4354 1.7732 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3763 0.3163 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.1613 1.1819 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9192 0.9614 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3547 0.2626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1665 0.2626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5965 0.9614 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1665 1.7196 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3547 1.7196 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9192 -0.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1075 -0.4416 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2151 2.5850 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3317 -1.1560 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9192 -1.8705 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3317 -2.5850 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1569 -2.5850 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5693 -1.8705 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1569 -1.1560 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 11 16 1 0 0 16 19 1 0 0 4 8 1 0 0 16 17 2 0 0 7 18 1 0 0 2 3 1 0 0 7 9 1 0 0 8 9 2 0 0 3 4 2 0 0 9 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 5 7 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 1 2 2 0 0 19 20 2 0 0 20 21 1 0 0 21 22 2 0 0 22 23 1 0 0 23 24 2 0 0 19 24 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 311.376 > CP/3V-067 > C22H17NO > [2-(3-Methyl-3H-indol-2-yl)-phenyl]-phenyl-methanone $$$$ CDXL12 24 27 0 0 0 0 0 0 0 0999 V2000 -0.0124 1.5629 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7127 1.1278 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5535 0.3160 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2583 0.2629 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5819 1.0218 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4716 1.5629 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3691 0.1915 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8846 0.8356 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7002 0.7111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0003 -0.0573 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4847 -0.7015 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6692 -0.5770 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3880 1.1975 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9432 0.5872 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7494 0.7629 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0003 1.5488 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4450 2.1590 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6390 1.9834 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5535 -0.5090 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2680 -0.9215 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2680 -1.7465 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5535 -2.1590 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1609 -1.7465 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1609 -0.9215 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 13 1 0 0 1 2 1 0 0 3 19 1 0 0 3 7 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 2 0 0 1 5 1 0 0 2 6 2 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 7 12 1 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 13 18 1 0 0 13 14 2 0 0 19 20 2 0 0 20 21 1 0 0 21 22 2 0 0 22 23 1 0 0 23 24 2 0 0 19 24 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 311.376 > CP/5V-004 > C22H17NO > 3,3,5-Triphenyl-1,3-dihydro-pyrrol-2-one $$$$ CDXL12 24 27 0 0 0 0 0 0 0 0999 V2000 0.2202 0.3029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5633 0.3029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8211 -0.4808 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1972 -0.9499 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4833 -0.4808 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4943 -0.0922 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2660 -0.7416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4313 -1.5500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2140 -1.8108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8313 -1.2634 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6659 -0.4552 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8832 -0.1943 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4338 -1.0333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2617 -1.8401 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8745 -2.3926 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6592 -2.1382 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8313 -1.3313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2186 -0.7789 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0471 0.9712 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7102 1.7243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1939 2.3926 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0146 2.3078 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3515 1.5547 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8677 0.8864 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 1 0 0 4 5 2 0 0 1 5 1 0 0 2 19 1 0 0 3 13 1 0 0 3 6 1 0 0 5 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 7 12 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 13 18 1 0 0 21 22 2 0 0 22 23 1 0 0 23 24 2 0 0 19 24 1 0 0 19 20 2 0 0 20 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 311.376 > CP/5V-033 > C22H17NO > 2,3,5-Triphenyl-2H-pyrrol-2-ol $$$$ CDXL12 22 22 0 0 0 0 0 0 0 0999 V2000 -0.7121 0.4083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7121 -0.4167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7121 -0.4167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7121 0.4083 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4277 0.8187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4302 1.6437 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1409 0.4041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4258 -0.8302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4246 -1.6552 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 -0.4188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7144 -2.0625 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4258 -0.8302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1409 -0.4188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4246 -1.6552 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7144 2.0625 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 6 19 1 0 0 13 14 2 0 0 13 15 1 0 0 1 7 1 0 0 2 16 1 0 0 1 2 1 0 0 16 17 1 0 0 7 8 2 0 0 16 18 2 0 0 1 6 1 0 0 7 9 1 0 0 2 3 1 0 0 4 10 1 0 0 3 4 1 0 0 10 11 2 0 0 4 5 1 0 0 10 12 1 0 0 5 6 1 0 0 3 13 1 0 0 19 20 2 0 0 19 21 1 0 0 21 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 312.315 > SC-1802 > C15H20O7 > 3,4,5,6-Tetraacetyl-tetrahydro-pyran-2-carboxylic acid methyl ester $$$$ CDXL12 24 26 0 0 0 0 0 0 0 0999 V2000 -1.0814 -0.8473 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0814 -1.6570 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3803 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3206 -0.8473 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0814 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0814 0.5057 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7958 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7958 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5103 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2248 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2248 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5103 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3803 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3341 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3341 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3803 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0947 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0947 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7958 -0.4348 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7958 0.3902 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5103 0.8027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2248 0.3902 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2248 -0.4348 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5103 -0.8473 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 4 5 1 0 0 19 1 1 0 0 5 6 2 0 0 5 7 1 0 0 1 3 1 0 0 3 13 1 0 0 3 4 2 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 7 12 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 13 18 1 0 0 22 23 1 0 0 23 24 2 0 0 19 24 1 0 0 19 20 2 0 0 20 21 1 0 0 21 22 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 312.361 > CP/5V-001 > C22H16O2 > 1,2,4-Triphenyl-but-2-ene-1,4-dione $$$$ CDXL12 24 27 0 0 0 0 0 0 0 0999 V2000 0.3030 -0.2275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5101 -0.2275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7846 -0.9826 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1299 -1.5263 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5722 -0.9826 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4868 -1.4155 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3639 -1.2143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5592 -2.0159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3510 -2.2476 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9476 -1.6777 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7523 -0.8762 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9606 -0.6445 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5101 0.5976 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2043 1.0101 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2043 1.8351 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5101 2.2476 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2245 1.8351 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2245 1.0101 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3226 -0.0844 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6049 0.6909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4174 0.8339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9476 0.2019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6653 -0.5734 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8528 -0.7165 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 1 5 2 0 0 2 19 1 0 0 2 13 1 0 0 3 6 2 0 0 5 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 7 12 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 13 18 1 0 0 21 22 2 0 0 22 23 1 0 0 23 24 2 0 0 19 24 1 0 0 19 20 2 0 0 20 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 312.361 > CP/5V-005 > C22H16O2 > 3,3,5-Triphenyl-3H-furan-2-one $$$$ CDXL12 24 27 0 0 0 0 0 0 0 0999 V2000 -3.2779 1.0301 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2779 0.2084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5100 -0.1730 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7955 0.2084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7955 1.0301 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5100 1.4704 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0330 -0.0119 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.5388 0.6487 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0330 1.3038 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.2829 0.8690 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8844 0.2621 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8127 2.1257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6822 0.4721 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2630 -0.1139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0609 0.0961 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2779 0.8919 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6971 1.4779 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8993 1.2680 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6673 -0.5338 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1306 -0.7438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3476 -1.5396 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2330 -2.1257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0309 -1.9158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2480 -1.1198 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 10 11 1 0 0 11 19 1 0 0 11 13 1 0 0 5 6 2 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 5 9 1 0 0 9 12 1 0 0 3 4 2 0 0 8 10 1 0 0 4 5 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 13 18 1 0 0 19 20 2 0 0 20 21 1 0 0 21 22 2 0 0 22 23 1 0 0 23 24 2 0 0 19 24 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 312.408 > CP/3V-022 > C22H20N2 > 2-(2,2-Diphenyl-ethyl)-1-methyl-1H-benzoimidazole $$$$ CDXL12 18 20 0 0 0 0 0 0 0 0999 V2000 -2.3896 0.6200 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3908 -0.2075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6759 -0.6203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6777 1.0328 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6802 1.8579 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -0.9708 0.6223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9667 -0.1988 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1845 -0.4487 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2950 0.2182 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1912 0.8799 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1200 0.2224 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6075 -0.4382 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.3908 -0.1793 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3866 0.6459 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6006 0.8967 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1120 1.0491 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6761 -1.4453 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.3905 -1.8579 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 8 9 1 0 0 9 10 2 0 0 10 6 1 0 0 9 11 1 0 0 11 12 1 0 0 4 5 1 0 0 3 17 1 0 0 6 7 1 0 0 2 3 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 15 11 1 0 0 3 7 2 0 0 11 16 1 0 0 1 2 2 0 0 6 4 2 0 0 4 1 1 0 0 7 8 1 0 0 17 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 313.144 > SC-1203 > C13H13BrO4 > 4-Bromo-7-methoxy-2-(2-methyl-[1,3]dioxolan-2-yl)-benzofuran $$$$ CDXL12 18 20 0 0 0 0 0 0 0 0999 V2000 1.3143 0.1952 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8977 -0.5172 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4465 -1.1337 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2023 -0.8022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1205 0.0191 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7749 0.6195 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7791 -0.2054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0042 -0.4643 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4925 0.2006 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0109 0.8704 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2011 0.6199 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2023 -0.2074 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4876 -0.6202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4894 1.0327 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4918 1.8576 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1.5249 0.9990 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4878 -1.4451 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.2023 -1.8576 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 1 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 2 0 0 10 6 1 0 0 11 12 2 0 0 12 13 1 0 0 13 7 2 0 0 6 14 2 0 0 14 11 1 0 0 14 15 1 0 0 13 17 1 0 0 9 1 1 0 0 1 16 1 0 0 1 2 1 0 0 17 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 313.144 > 3-079 > C13H13BrO4 > 4-Bromo-7-methoxy-2-(2-methyl-[1,3]dioxolan-2-yl)-benzofuran $$$$ CDXL12 23 25 0 0 0 0 0 0 0 0999 V2000 0.8168 -1.0262 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 1.6403 -1.0255 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8949 -1.8102 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2273 -2.2949 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5601 -1.8096 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.3030 -2.5294 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6905 -1.6003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9363 -2.7128 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0071 -3.0961 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3321 -0.3586 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3387 -0.8419 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0738 0.4289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7512 0.4289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0080 -0.3594 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.2359 1.0965 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8996 1.8475 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3835 2.5147 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2050 2.4291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5401 1.6706 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0541 1.0066 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0790 1.9325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3866 0.2515 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6905 3.0961 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 10 12 2 0 0 5 1 1 0 0 10 1 1 0 0 3 6 1 0 0 11 10 1 0 0 12 13 1 0 0 14 11 1 0 0 1 2 1 0 0 13 15 1 0 0 3 7 1 0 0 15 16 2 0 0 16 17 1 0 0 4 8 1 0 0 17 18 2 0 0 2 3 1 0 0 18 19 1 0 0 4 9 1 0 0 19 20 2 0 0 20 15 1 0 0 3 4 1 0 0 16 21 1 0 0 13 14 2 0 0 20 22 1 0 0 4 5 1 0 0 18 23 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 M END > 313.199 > CP-2098B > C18H24BNO3 > 5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-3-(2,4,6-trimethyl-phenyl)-isoxazole $$$$ CDXL12 23 25 0 0 0 0 0 0 0 0999 V2000 -0.4473 0.7179 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4473 -0.1108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3409 -0.3668 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8280 0.3036 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3409 0.9740 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8728 0.7183 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8740 -0.1085 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1597 -0.5212 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1615 1.1309 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5956 1.7580 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5956 -1.1511 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6529 0.3036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0654 -0.4109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3029 0.3036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8904 1.0181 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8904 -0.4109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0654 1.0181 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1599 -1.3457 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.8743 -1.7580 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5884 -0.5203 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.3029 -0.1078 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5870 1.1305 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.3015 0.7180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 6 7 2 0 0 2 3 1 0 0 7 8 1 0 0 8 2 2 0 0 3 4 1 0 0 1 9 2 0 0 9 6 1 0 0 6 22 1 0 0 7 20 1 0 0 8 18 1 0 0 4 5 1 0 0 5 10 2 0 0 5 1 1 0 0 3 11 2 0 0 4 12 1 0 0 1 2 1 0 0 12 13 2 0 0 14 15 1 0 0 12 17 1 0 0 13 16 1 0 0 16 14 2 0 0 15 17 2 0 0 18 19 1 0 0 20 21 1 0 0 22 23 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 M END > 313.305 > SC02056 > C17H15NO5 > 4,5,6-Trimethoxy-2-phenyl-isoindole-1,3-dione $$$$ CDXL12 22 22 0 0 0 0 0 0 0 0999 V2000 -0.7419 0.7118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5669 0.7118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5669 -0.7124 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7419 -0.7124 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3248 0.0019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1501 1.2952 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1501 -1.2958 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3311 -1.4279 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4940 -1.4279 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7436 -2.1423 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.9065 -2.1423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7313 -2.1423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5002 0.0032 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9127 -0.7113 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.9127 0.7176 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7376 -0.7113 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1501 -1.4258 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3321 1.4279 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4930 1.4279 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7446 2.1423 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.9055 2.1423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7303 2.1423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 4 1 0 0 4 5 1 0 0 5 1 1 0 0 2 3 1 0 0 1 2 1 0 0 2 6 2 0 0 3 7 2 0 0 1 18 1 0 0 5 13 1 0 0 4 8 1 0 0 8 9 1 0 0 8 10 2 0 0 9 11 1 0 0 11 12 1 0 0 13 14 1 0 0 13 15 2 0 0 14 16 1 0 0 16 17 1 0 0 18 19 1 0 0 18 20 2 0 0 19 21 1 0 0 21 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 314.288 > SC-2073 > C14H18O8 > 4,5-Dioxo-cyclopentane-1,2,3-tricarboxylic acid triethyl ester $$$$ CDXL12 24 26 0 0 0 0 0 0 0 0999 V2000 -2.2014 -1.4306 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2014 -2.3221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4748 -2.7130 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7540 -2.3221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7540 -1.4306 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4748 -1.0399 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9827 -2.7130 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0276 -1.0399 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0276 -0.1484 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7539 -1.4306 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7539 -2.3221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4749 -2.7130 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2014 -2.3221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2014 -1.4306 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4749 -1.0399 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9827 -2.7130 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7539 0.2424 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7540 0.2424 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8033 1.0659 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1148 1.5204 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1642 2.3441 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9020 2.7130 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5905 2.2585 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5411 1.4350 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 14 15 2 0 0 10 15 1 0 0 1 2 2 0 0 13 16 1 0 0 5 8 1 0 0 9 17 1 0 0 17 19 1 0 0 2 3 1 0 0 9 18 2 0 0 8 9 1 0 0 3 4 2 0 0 8 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 2 7 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 19 20 2 0 0 20 21 1 0 0 21 22 2 0 0 22 23 1 0 0 23 24 2 0 0 19 24 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 315.408 > CP/3V-064 > C22H21NO > N-Phenyl-2,2-di-p-tolyl-acetamide $$$$ CDXL12 24 27 0 0 0 0 0 0 0 0999 V2000 -2.7736 -0.1327 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7736 -0.9586 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0608 -1.3674 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0608 0.2845 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3480 -0.1337 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3553 -0.9586 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5730 -1.2205 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0822 -0.5575 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.5612 0.1142 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3249 -2.0083 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2990 0.8973 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6302 -0.1410 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3447 -0.5535 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3447 -1.3785 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7736 -1.3785 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7736 -0.5535 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0591 -1.7909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0591 -0.1410 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5094 1.0616 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0560 0.4437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1263 1.3904 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5798 2.0083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8644 0.6080 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7713 1.8440 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 5 1 0 0 5 4 1 0 0 7 10 2 0 0 5 6 2 0 0 9 11 1 0 0 11 19 1 0 0 8 12 1 0 0 12 13 1 0 0 1 2 2 0 0 1 4 1 0 0 2 3 1 0 0 3 6 1 0 0 13 14 2 0 0 15 16 1 0 0 13 18 1 0 0 14 17 1 0 0 17 15 2 0 0 16 18 2 0 0 19 20 2 0 0 21 22 1 0 0 19 24 1 0 0 20 23 1 0 0 23 21 2 0 0 22 24 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 315.408 > SC-1601 > C22H21NO > 2,3-Dibenzyl-2,3,4,7-tetrahydro-isoindol-1-one $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 -3.3005 1.0233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3005 0.1535 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5331 -0.2558 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8169 0.1535 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8169 1.0233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5331 1.4325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1004 -0.2558 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4354 0.1535 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4354 1.0233 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.1004 1.4325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3320 1.4325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1004 -1.0743 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.5331 -1.0233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2493 -1.4325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8680 -1.4325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0465 1.0201 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0465 0.1950 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7611 -0.2175 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4755 0.1950 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4755 1.0201 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7611 1.4325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3005 0.0001 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 7 12 2 0 0 1 6 1 0 0 3 13 1 0 0 13 14 1 0 0 1 2 2 0 0 13 15 1 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 5 10 1 0 0 4 5 1 0 0 9 11 1 0 0 11 16 1 0 0 5 6 2 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 16 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 315.837 > CP-1147 > C19H22ClNO > 2-Benzyl-5-isopropyl-2,3-dihydro-1H-isoquinolin-4-one Hydrochloride $$$$ CDXL12 24 27 0 0 0 0 0 0 0 0999 V2000 0.2217 -1.1174 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2164 -1.9405 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9256 -2.3549 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6404 -1.9474 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6417 -1.1210 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9321 -0.7104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5004 0.7033 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5016 -0.1239 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7868 -0.5368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7886 1.1161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0733 0.7071 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0745 -0.1214 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3615 -0.5345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.1234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3583 0.7050 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3592 1.1225 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7783 -1.2466 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.5004 -2.3490 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0727 1.1175 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7871 0.7050 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5016 1.9425 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7871 2.3549 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5016 1.1175 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0727 1.9425 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 8 2 0 0 5 6 2 0 0 13 17 1 0 0 13 1 1 0 0 6 1 1 0 0 2 18 1 0 0 1 2 2 0 0 3 4 2 0 0 4 5 1 0 0 2 3 1 0 0 11 16 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 15 16 1 0 0 15 19 1 0 0 8 9 1 0 0 9 12 2 0 0 11 10 2 0 0 10 7 1 0 0 11 12 1 0 0 19 20 2 0 0 21 22 1 0 0 19 24 1 0 0 20 23 1 0 0 23 21 2 0 0 22 24 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 316.393 > SC-1809 > C22H20O2 > 2-Phenyl-4-o-tolyl-chroman-4-ol $$$$ CDXL12 23 24 0 0 0 0 0 0 0 0999 V2000 0.4075 0.2037 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3122 -0.2090 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4021 1.0292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1217 -0.2037 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0266 0.2037 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3228 1.4471 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3069 -1.0292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0266 1.0292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7408 -0.6640 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4021 -1.4418 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4551 -0.3624 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0212 -1.4471 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1058 1.4418 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6085 0.4894 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0583 -1.0345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6455 -1.4312 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3228 2.2672 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7513 -0.2090 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7513 1.4418 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7355 -1.0345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0212 -2.2672 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4551 0.2037 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4551 1.0292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 2 1 0 0 6 3 2 0 0 7 2 1 0 0 8 6 1 0 0 9 4 1 0 0 10 7 2 0 0 11 9 2 0 0 12 7 1 0 0 13 3 1 0 0 14 4 1 0 0 15 4 1 0 0 16 9 1 0 0 17 6 1 0 0 18 5 2 0 0 19 8 2 0 0 20 12 1 0 0 21 12 1 0 0 22 18 1 0 0 23 19 1 0 0 5 8 1 0 0 22 23 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 M END > 316.395 > CP/10V-067 > C18H24N2O3 > 2-(1-Isobutyryl-3,4-dimethyl-1H-cinnolin-2-yl)-2-methyl-propionic acid $$$$ CDXL12 23 24 0 0 0 0 0 0 0 0999 V2000 0.3592 0.1809 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3592 -0.2342 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3592 1.0110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3645 -1.0483 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0775 0.1809 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3592 1.4259 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0722 -0.2342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0775 1.0110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1254 -1.4153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0722 -1.0589 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.8012 -0.9631 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7904 0.1703 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0722 1.4153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4869 -1.1281 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4550 -1.8304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1787 -2.2454 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3592 2.2454 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7852 -0.2342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7852 1.4259 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4982 -0.2342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7904 0.9950 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4982 0.1809 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4982 1.0004 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 2 1 0 0 6 3 2 0 0 7 1 1 0 0 8 6 1 0 0 9 4 1 0 0 10 7 2 0 0 11 9 2 0 0 12 7 1 0 0 13 3 1 0 0 14 4 1 0 0 15 4 1 0 0 16 9 1 0 0 17 6 1 0 0 18 5 2 0 0 19 8 2 0 0 20 12 1 0 0 21 12 1 0 0 22 18 1 0 0 23 19 1 0 0 5 8 1 0 0 22 23 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 M END > 316.395 > CP/10V-119 > C18H24N2O3 > 2-(2-Isobutyryl-3,4-dimethyl-2H-cinnolin-1-yl)-2-methyl-propionic acid $$$$ CDXL12 23 24 0 0 0 0 0 0 0 0999 V2000 -0.7269 -1.4537 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0403 -1.8234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6462 -1.4537 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6462 -0.6086 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0403 -0.2390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7269 -0.6086 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4662 -0.2390 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3328 -0.2390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0721 -0.6086 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1528 0.1835 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3641 0.9757 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1563 0.9757 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.4732 0.1835 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8394 -0.3446 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7587 -0.2390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4732 -0.6515 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.7587 0.5860 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0442 1.8234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0442 0.9984 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3328 0.6060 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3328 1.4310 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4662 -1.8234 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1547 -1.3689 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 8 20 1 0 0 6 7 1 0 0 1 22 1 0 0 1 2 2 0 0 4 8 1 0 0 2 3 1 0 0 8 9 1 0 0 9 15 1 0 0 3 4 2 0 0 7 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 10 14 1 0 0 15 16 2 0 0 15 17 1 0 0 17 19 1 0 0 18 19 1 0 0 20 21 3 0 0 22 23 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 M END > 317.38 > CP-1158 > C18H23NO4 > 3-Cyano-3-(3-cyclopentyloxy-4-methoxy-phenyl)-propionic acid ethyl ester $$$$ CDXL12 24 26 0 0 0 0 0 0 0 0999 V2000 -1.0731 0.1521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3585 0.5646 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7875 0.5646 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0731 -0.6729 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.6564 -0.4312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 1.3949 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4962 1.8073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2117 1.3948 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2090 0.5654 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4948 0.1567 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4536 -0.2147 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0367 -0.7974 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8234 -1.5953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0217 -1.8073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4421 -1.2232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3559 0.1521 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 0.5646 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 0.1521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 1.3897 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7826 -0.6782 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4963 -1.0906 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2117 -0.6780 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2091 0.1512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4949 0.5599 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 1 3 1 0 0 1 4 1 0 0 1 5 1 0 0 3 6 2 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 3 1 0 0 5 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 5 1 0 0 2 16 1 0 0 16 17 1 0 0 17 18 1 0 0 17 19 2 0 0 18 20 2 0 0 20 21 1 0 0 21 22 2 0 0 22 23 1 0 0 23 24 2 0 0 24 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 317.381 > 55275-59-7 > 3-091 > C21H19NO2 > N-(2-Hydroxy-2,2-diphenyl-ethyl)-benzamide $$$$ CDXL12 23 24 0 0 0 0 0 0 0 0999 V2000 -3.2063 -0.4229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7813 0.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0688 0.8271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2105 0.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4980 -0.8271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4980 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7813 -0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3645 -0.8146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3562 0.4229 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0730 1.6521 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3687 -1.6396 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0770 -0.4021 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3562 -0.4021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.9230 -0.8354 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.9312 0.8229 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4938 -1.6521 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7937 -0.8104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5062 -0.3979 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2188 -0.8021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5020 0.4229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2062 0.8479 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9312 -0.3896 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9312 0.4354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 7 1 0 0 3 2 1 0 0 4 1 2 0 0 5 1 1 0 0 6 4 1 0 0 7 5 2 0 0 8 13 1 0 0 9 3 1 0 0 10 3 2 0 0 11 8 2 0 0 12 8 1 0 0 13 9 1 0 0 14 1 1 0 0 15 4 1 0 0 16 5 1 0 0 17 12 1 0 0 18 17 1 0 0 19 18 2 0 0 20 18 1 0 0 21 20 2 0 0 22 19 1 0 0 23 21 1 0 0 2 6 2 0 0 22 23 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 M END > 318.278 > SC-2069 > C16H14O7 > 3,4,5-Trihydroxy-benzoic acid benzyloxycarbonylmethyl ester $$$$ CDXL12 23 24 0 0 0 0 0 0 0 0999 V2000 -2.4920 0.8271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4920 0.0141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7898 -0.4190 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0823 0.0141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0823 0.8271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7898 1.2600 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3801 -0.4190 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3273 0.0141 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3273 0.8271 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3801 1.2600 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3801 -1.2320 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0823 -0.4190 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0823 -1.2320 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7898 0.0141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7898 0.8271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4920 -0.4190 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1933 -1.4485 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7603 -1.9394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3801 2.0729 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1901 2.6538 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0528 -1.9394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3596 -2.6538 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8779 -1.9394 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 4 7 1 0 0 11 18 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 2 0 0 5 10 1 0 0 10 19 1 0 0 4 5 1 0 0 19 20 1 0 0 7 11 1 0 0 5 6 2 0 0 8 12 1 0 0 1 6 1 0 0 12 13 2 0 0 12 14 1 0 0 1 2 2 0 0 14 15 1 0 0 2 3 1 0 0 14 16 1 0 0 11 21 1 0 0 3 4 2 0 0 11 17 1 0 0 21 22 2 0 0 21 23 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 M END > 318.368 > CP/10V-046 > C17H22N2O4 > 2-(2-Isobutyryl-4-methoxy-1,2-dihydro-phthalazin-1-yl)-2-methyl-propionic acid $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 -0.3561 -0.4146 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3564 -0.8271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3582 -1.6520 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3579 0.4103 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.3557 0.8244 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9477 0.9978 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0769 0.0021 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0723 0.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7852 0.8237 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7839 1.6495 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0637 2.0602 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3535 1.6445 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4969 2.0646 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0707 -0.4142 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7852 -0.8264 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4994 -0.4135 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0706 -0.8271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7849 -0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4994 -1.6521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7849 -2.0646 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4994 -0.8271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0706 -1.6521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 15 16 1 0 0 5 8 2 0 0 1 4 1 0 0 8 9 1 0 0 1 2 1 0 0 9 10 2 0 0 4 5 1 0 0 10 11 1 0 0 17 1 1 0 0 11 12 2 0 0 12 5 1 0 0 4 6 2 0 0 10 13 1 0 0 2 3 2 0 0 2 14 1 0 0 4 7 2 0 0 14 15 1 0 0 17 18 2 0 0 19 20 1 0 0 17 22 1 0 0 18 21 1 0 0 21 19 2 0 0 20 22 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 319.375 > SC-1603 > C16H17NO4S > Ethyl N-(phenyl)-N-(4-methylphenylsulfonyl)carbamate $$$$ CDXL12 24 27 0 0 0 0 0 0 0 0999 V2000 0.3303 -0.4342 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3303 -1.2493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0336 -1.6329 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0336 -0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7367 -0.4342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4368 -0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7367 -1.2493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4368 0.8123 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0336 0.8123 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3303 1.2493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4368 -1.6329 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1401 1.2493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1401 -0.4342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4505 -1.6329 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.8432 0.8123 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8432 -0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4505 -0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5519 -0.5940 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1401 2.0643 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1401 -1.2493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4368 -2.4959 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5519 1.2493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8432 2.4959 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5519 2.0643 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 1 1 0 0 5 4 1 0 0 6 1 1 0 0 7 5 1 0 0 8 6 1 0 0 9 4 1 0 0 10 8 1 0 0 11 2 2 0 0 12 8 2 0 0 13 6 2 0 0 14 7 2 0 0 15 16 2 0 0 16 13 1 0 0 17 5 1 0 0 18 5 1 0 0 19 12 1 0 0 20 11 1 0 0 21 11 1 0 0 22 15 1 0 0 23 19 2 0 0 24 22 2 0 0 10 9 2 0 0 7 3 1 0 0 15 12 1 0 0 24 23 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 319.397 > CP/8V-058 > C21H21NO2 > 4-Isopropylidene-1,1-dimethyl-1,12a-dihydro-3-oxa-4a-aza-chrysen-2-one $$$$ CDXL12 24 27 0 0 0 0 0 0 0 0999 V2000 -0.0773 -0.4022 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0773 -1.2171 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6259 0.0293 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6259 -1.6592 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3823 -0.4022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3823 -1.2171 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7911 0.0293 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6259 0.8443 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7911 0.8443 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0773 1.2757 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7911 -1.6592 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0960 -1.6592 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0960 0.0293 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1973 -0.6259 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4941 -0.4022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3823 1.2757 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4941 1.2757 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0773 2.0907 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4941 -1.2171 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7911 -2.4743 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3823 2.0907 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1973 0.0293 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6259 2.4743 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1973 0.8443 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 3 1 0 0 6 5 1 0 0 7 1 1 0 0 8 3 1 0 0 9 7 1 0 0 10 9 1 0 0 11 2 2 0 0 12 6 2 0 0 13 5 1 0 0 14 5 1 0 0 15 7 2 0 0 16 8 1 0 0 17 9 2 0 0 18 10 1 0 0 19 11 1 0 0 20 11 1 0 0 21 16 2 0 0 22 15 1 0 0 23 18 2 0 0 24 22 2 0 0 10 8 2 0 0 6 4 1 0 0 24 17 1 0 0 23 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 319.397 > CP/8V-060 > C21H21NO2 > 1-Isopropylidene-4,4-dimethyl-4,4a-dihydro-2-oxa-12b-aza-triphenylen-3-one $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 1.0157 1.1337 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2886 1.5325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2721 2.3586 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9819 2.7870 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7101 2.3832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7231 1.5585 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0403 0.3095 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.8299 0.5344 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2705 -0.4799 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2369 -1.3628 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4568 -0.9370 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8202 -0.7794 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8202 -1.9514 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3517 -1.9514 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3674 -2.7870 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4568 -0.1382 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3054 0.1775 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4131 0.9954 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1753 1.3110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8299 0.8088 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7222 -0.0091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9599 -0.3248 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 14 15 1 0 0 10 11 1 0 0 11 16 1 0 0 7 16 1 0 0 7 8 2 0 0 7 9 2 0 0 4 5 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 7 1 1 0 0 3 4 2 0 0 16 17 1 0 0 10 13 1 0 0 10 14 1 0 0 10 12 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 20 21 1 0 0 21 22 2 0 0 17 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 319.419 > CP/6V-061 > C17H21NO3S > N-(3-Hydroxy-2,2-dimethyl-propyl)-N-phenyl-benzenesulfonamide $$$$ CDXL12 23 24 0 0 0 0 0 0 0 0999 V2000 -0.2083 0.3842 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2095 -0.4431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5053 -0.8559 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5035 0.7968 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9227 0.7964 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.9229 1.6213 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6375 2.0335 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2087 2.0339 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.3516 1.6210 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0504 2.0912 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9926 0.8477 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0670 1.3133 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2187 0.3878 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2190 -0.4385 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0049 -0.6936 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.4905 -0.0249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0044 0.6433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2600 -1.4781 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7084 -2.0912 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0670 -1.6494 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0074 -0.8966 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 -1.7216 -0.4836 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0081 -1.7215 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 14 2 0 0 13 4 2 0 0 4 1 1 0 0 1 5 1 0 0 5 6 1 0 0 6 7 1 0 0 6 8 2 0 0 7 9 1 0 0 9 10 1 0 0 9 11 1 0 0 9 12 1 0 0 13 14 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 17 13 1 0 0 15 18 1 0 0 18 19 1 0 0 18 20 2 0 0 21 22 1 0 0 21 23 1 0 0 2 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 M END > 320.149 > CP-2060B > C15H21BN2O5 > (1-Acetyl-indolyl-6-boronic acid)-5-carbamic acid tert-butyl ester $$$$ CDXL12 24 26 0 0 0 0 0 0 0 0999 V2000 1.5827 -0.2352 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.3389 -0.5706 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6734 0.5898 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4791 0.7576 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8917 0.0453 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8704 -0.6476 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1553 -0.2352 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0602 1.1426 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5122 -1.3737 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.2719 -0.2352 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5569 -0.6476 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.1553 0.5898 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.9897 -0.6476 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7020 -0.2352 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.7167 0.0453 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8917 1.4727 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8704 -1.4727 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.4170 -0.6476 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7020 0.5898 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.7167 1.4727 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.1293 0.7576 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.1293 -0.2352 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.4170 1.0024 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.1293 0.5898 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 1 0 0 5 2 1 0 0 6 1 1 0 0 7 6 1 0 0 8 3 2 0 0 9 2 2 0 0 10 11 1 0 0 11 7 1 0 0 12 7 2 0 0 13 10 2 0 0 14 13 1 0 0 15 5 1 0 0 16 4 1 0 0 17 6 1 0 0 18 14 2 0 0 19 14 1 0 0 20 16 2 0 0 21 15 2 0 0 22 18 1 0 0 23 19 2 0 0 24 23 1 0 0 5 4 2 0 0 21 20 1 0 0 24 22 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 320.342 > SC-3214 > C19H16N2O3 > 2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-styryl-propionamide $$$$ CDXL12 24 26 0 0 0 0 0 0 0 0999 V2000 -0.1574 -0.2345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8718 -0.6470 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8718 -1.4720 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1574 0.5905 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5571 -0.6470 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.2716 -0.2345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9861 -0.6470 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7006 -0.2345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4150 -0.6470 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.1295 -0.2345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.1295 0.5905 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4150 1.0030 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7006 0.5905 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3400 -0.5700 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5863 -0.2345 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.6725 0.5860 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4795 0.7576 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8920 1.4720 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.7170 1.4720 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.1295 0.7576 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.7170 0.0431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8920 0.0431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0594 1.1380 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.5115 -1.3770 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 1 4 2 0 0 1 5 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 8 13 2 0 0 5 6 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 21 22 1 0 0 14 22 1 0 0 17 22 2 0 0 16 23 2 0 0 14 24 2 0 0 2 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 320.342 > SC-3214 > C19H16N2O3 > 2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-styryl-propionamide $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 0.0053 -0.0106 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 2.1482 1.2434 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -0.7090 -0.4180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1482 0.4075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7197 0.4021 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4339 -0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4232 0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7090 -1.2328 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4127 -0.7249 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4074 0.7091 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8573 1.6561 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1.4286 1.6561 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1376 -0.4021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4286 -1.6455 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1429 -1.2275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8573 -0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4339 -0.8307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.6561 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4127 0.8307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8573 -1.6297 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8573 -0.8307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1482 -1.2328 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 4 1 0 0 3 1 1 0 0 4 6 1 0 0 5 1 1 0 0 6 5 1 0 0 7 3 2 0 0 8 3 1 0 0 9 1 2 0 0 10 1 2 0 0 11 2 1 0 0 12 2 2 0 0 13 7 1 0 0 14 8 2 0 0 15 14 1 0 0 16 4 2 0 0 17 6 2 0 0 18 8 1 0 0 19 7 1 0 0 20 15 1 0 0 21 22 2 0 0 22 17 1 0 0 15 13 2 0 0 21 16 1 0 0 M CHG 2 2 1 11 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 321.348 > CP/1V-003 > C15H15NO5S > 2,4,6-Trimethyl-benzenesulfonic acid 2-nitro-phenyl ester $$$$ CDXL12 24 26 0 0 0 0 0 0 0 0999 V2000 -0.7124 -0.0020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7124 0.0104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.4187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1415 -0.8312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1498 -0.7937 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -1.2436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4373 -1.2186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1415 -0.0020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1373 0.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 0.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7124 -0.8312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7207 -0.8145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4206 0.4312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8622 -1.2436 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.8622 -1.2019 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7124 0.8312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7249 0.8187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -2.0685 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4456 -2.0435 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8539 0.4062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8455 0.4562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7249 1.6478 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6999 1.6561 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0125 2.0685 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 1 1 0 0 4 6 1 0 0 5 9 1 0 0 6 11 2 0 0 7 12 1 0 0 8 10 1 0 0 9 13 2 0 0 10 1 2 0 0 11 1 1 0 0 12 2 2 0 0 13 2 1 0 0 14 4 1 0 0 15 5 1 0 0 16 3 1 0 0 17 3 1 0 0 18 6 1 0 0 19 7 1 0 0 20 8 1 0 0 21 9 1 0 0 22 17 1 0 0 23 16 1 0 0 24 22 1 0 0 8 4 2 0 0 23 24 1 0 0 7 5 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 322.487 > SC-2201 > C22H30N2 > 1,1-di(3,5-dimethyl4-amino-phenyl)-cyclohexane $$$$ CDXL12 24 27 0 0 0 0 0 0 0 0999 V2000 2.2115 -0.8274 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2073 -1.6525 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9907 -1.9114 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.4791 -1.2464 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9975 -0.5765 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6193 1.6524 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6246 0.8291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0846 0.4147 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7995 0.8224 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.8009 1.6489 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0911 2.0595 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0486 1.6524 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0497 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3349 0.4121 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3367 2.0652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0802 -0.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7925 -0.8267 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7834 -1.6490 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4950 -2.0652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5023 -0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7633 2.0647 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.4777 1.6522 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7646 0.4130 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.4791 0.8255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 5 1 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 6 1 0 0 12 13 1 0 0 13 14 2 0 0 14 7 1 0 0 6 15 1 0 0 15 12 2 0 0 13 23 1 0 0 12 21 1 0 0 8 16 1 0 0 16 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 2 2 0 0 1 20 2 0 0 20 17 1 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 21 22 1 0 0 23 24 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 323.343 > 3-086 > C19H17NO4 > 1-Benzo[1,3]dioxol-5-ylmethyl-6,7-dimethoxy-isoquinoline $$$$ CDXL12 24 26 0 0 0 0 0 0 0 0999 V2000 -1.8905 1.5973 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8905 0.7867 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1861 0.3522 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4866 0.7867 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4866 1.5973 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1861 2.0263 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0271 -0.4585 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.2165 -0.5644 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1651 0.1932 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8645 -0.1883 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0817 -0.9989 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4578 0.3522 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6750 -0.4054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3197 -1.4931 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0928 -2.2075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3197 -2.9220 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1447 -2.9220 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5572 -2.2075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1447 -1.4931 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0976 1.0940 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8905 0.8668 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8978 1.8943 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0949 2.9220 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1047 2.1216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 8 14 1 0 0 9 20 1 0 0 3 4 2 0 0 9 10 1 0 0 4 5 1 0 0 10 11 1 0 0 5 6 2 0 0 10 12 1 0 0 1 6 1 0 0 10 13 1 0 0 1 2 2 0 0 2 3 1 0 0 3 7 1 0 0 7 8 1 0 0 8 9 1 0 0 4 9 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 14 19 1 0 0 20 21 2 0 0 20 22 1 0 0 22 24 1 0 0 23 24 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 323.429 > CP/6V-033 > C21H25NO2 > 3-tert-Butyl-2-phenyl-2,3-dihydro-1H-indole-3-carboxylic acid ethyl ester $$$$ CDXL12 24 25 0 0 0 0 0 0 0 0999 V2000 -1.8245 0.1404 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8245 -0.7231 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1252 -1.0992 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4205 -0.7231 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4205 0.1404 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1252 0.5220 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2788 0.5220 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.2788 -1.0992 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7461 1.2481 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9994 -0.6232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9320 0.1706 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6274 -1.1797 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8245 -0.7955 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0524 1.6946 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0922 2.5187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6016 2.9651 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3351 2.5875 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3749 1.7635 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6812 1.3169 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5445 -1.8952 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3528 -2.0604 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0027 -2.5127 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3581 -2.9651 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8110 -2.3476 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 9 14 1 0 0 4 5 1 0 0 8 10 1 0 0 8 20 1 0 0 5 6 2 0 0 10 11 1 0 0 1 6 1 0 0 10 12 1 0 0 10 13 1 0 0 5 7 1 0 0 1 2 2 0 0 4 8 1 0 0 2 3 1 0 0 7 9 2 0 0 3 4 2 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 14 19 1 0 0 20 21 2 0 0 20 22 1 0 0 22 24 1 0 0 23 24 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 323.429 > CP/6V-042 > C21H25NO2 > 2-[2-(Benzylidene-amino)-phenyl]-3,3-dimethyl-butyric acid ethyl ester $$$$ CDXL12 24 26 0 0 0 0 0 0 0 0999 V2000 -0.3138 -0.4199 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3970 -0.0083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0288 0.0041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3970 0.8189 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3180 -1.2429 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0247 0.8189 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3138 1.2388 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1079 -0.4157 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3928 -1.6545 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0371 -1.6503 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7397 -0.4199 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1203 1.2263 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7397 1.2305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3138 2.0618 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7314 -0.8813 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0538 -1.2554 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6025 0.2785 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4505 -0.5778 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0371 -2.4734 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7480 -1.2388 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1203 2.0535 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4505 -0.0083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3970 2.4734 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4505 0.8189 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 1 1 0 0 6 3 1 0 0 7 6 1 0 0 8 2 1 0 0 9 5 2 0 0 10 5 1 0 0 11 3 2 0 0 12 4 1 0 0 13 6 2 0 0 14 7 1 0 0 15 8 1 0 0 16 8 1 0 0 17 8 1 0 0 18 15 1 0 0 19 10 1 0 0 20 10 1 0 0 21 12 2 0 0 22 11 1 0 0 23 14 2 0 0 24 22 2 0 0 7 4 2 0 0 24 13 1 0 0 23 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 323.429 > CP/8V-027 > C21H25NO2 > 1-[6-(2-Hydroxy-1,1-dimethyl-ethyl)-6H-phenanthridin-5-yl]-2-methyl-propan-1-one $$$$ CDXL12 23 23 0 0 0 0 0 0 0 0999 V2000 -0.7144 0.7488 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7144 -0.0761 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.4887 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 -0.0761 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 0.7488 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 1.1612 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0043 2.1182 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6980 2.5511 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7303 2.5102 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4326 2.0774 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1586 2.4693 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.4887 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -1.3136 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -0.4887 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 -0.0761 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8578 -0.4887 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 -1.7262 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 -2.5511 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -0.0761 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8578 -0.4887 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 0.7488 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -1.3136 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 0.7488 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 7 8 2 0 0 7 9 1 0 0 9 10 1 0 0 10 11 1 0 0 6 7 1 0 0 4 12 1 0 0 3 13 1 0 0 2 14 1 0 0 12 15 1 0 0 15 16 1 0 0 13 17 1 0 0 17 18 1 0 0 14 19 1 0 0 19 20 1 0 0 19 21 2 0 0 17 22 2 0 0 15 23 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 M END > 324.283 > 3-116 > C15H16O8 > 3,4,5-Triacetoxy-benzoic acid ethyl ester $$$$ CDXL12 24 25 0 0 0 0 0 0 0 0999 V2000 -0.8251 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0001 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4151 -0.7158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4151 0.7158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2401 0.7158 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0001 1.4315 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0001 -1.4316 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2401 -0.7158 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6501 -1.4316 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6501 1.4315 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4751 1.4315 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4751 -1.4316 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2376 0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8251 1.4290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0626 2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4751 1.4290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2376 2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0626 0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2376 -0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0626 -0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0626 -2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2376 -2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4751 -1.4290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8251 -1.4290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 6 2 0 0 1 2 2 0 0 3 7 2 0 0 2 4 1 0 0 3 8 1 0 0 1 19 1 0 0 8 9 1 0 0 1 13 1 0 0 5 10 1 0 0 10 11 1 0 0 4 5 1 0 0 9 12 1 0 0 2 3 1 0 0 13 14 2 0 0 15 16 1 0 0 13 18 1 0 0 14 17 1 0 0 17 15 2 0 0 16 18 2 0 0 19 20 2 0 0 21 22 1 0 0 19 24 1 0 0 20 23 1 0 0 23 21 2 0 0 22 24 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 324.37 > CP/1V-029 > C20H20O4 > 2-Benzhydrylidene-malonic acid diethyl ester $$$$ CDXL12 25 28 0 0 0 0 0 0 0 0999 V2000 -2.8730 -0.3456 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8730 -1.1564 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1704 -1.5348 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4676 -1.1564 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4676 -0.3456 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1704 0.0868 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7109 -1.5348 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0082 -1.1564 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0082 -0.3456 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7109 0.0868 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7109 -2.3996 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5864 -1.7510 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5864 -2.5618 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3485 -1.4352 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0030 -1.9375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7653 -1.6217 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8730 -0.8038 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2185 -0.3016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4562 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7109 0.9117 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0035 1.3243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0035 2.1492 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7109 2.5618 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4255 2.1492 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4255 1.3243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 12 14 1 0 0 1 6 1 0 0 12 13 2 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 5 10 1 0 0 10 20 1 0 0 4 5 1 0 0 7 11 1 0 0 5 6 2 0 0 8 12 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 14 19 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 23 24 1 0 0 24 25 2 0 0 20 25 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 324.372 > CP/5V-022 > C23H16O2 > (1-Hydroxy-4-phenyl-naphthalen-2-yl)-phenyl-methanone $$$$ CDXL12 24 25 0 0 0 0 0 0 0 0999 V2000 -1.4262 -0.4228 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4274 -1.2502 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7126 -1.6630 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0038 -1.2497 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0010 -0.4192 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7144 -0.0101 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1379 -1.6610 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8371 -1.1901 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7807 -2.4349 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8546 -1.9681 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7126 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4251 -0.4145 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.1376 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4209 -1.2395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8546 -0.4059 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1284 0.8271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4093 1.2315 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1099 2.4770 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8289 2.0725 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4001 2.0565 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8382 1.2475 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1334 -1.6520 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8479 -1.2395 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1334 -2.4770 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 11 12 1 0 0 6 1 1 0 0 12 13 1 0 0 13 16 1 0 0 1 2 2 0 0 12 14 1 0 0 14 22 1 0 0 3 4 2 0 0 13 15 2 0 0 4 5 1 0 0 7 8 1 0 0 7 9 1 0 0 7 10 1 0 0 2 7 1 0 0 2 3 1 0 0 5 11 1 0 0 5 6 2 0 0 16 17 2 0 0 18 19 1 0 0 16 21 1 0 0 17 20 1 0 0 20 18 2 0 0 19 21 2 0 0 22 23 1 0 0 22 24 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 325.402 > CP-2027 > C20H23NO3 > [Benzoyl-(4-tert-butyl-benzyl)-amino]-acetic acid $$$$ CDXL12 25 28 0 0 0 0 0 0 0 0999 V2000 -0.5370 -0.1806 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7557 -0.9920 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0512 -1.4245 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6000 -0.9386 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2745 -0.1806 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4551 -1.4245 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0512 -2.2945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5370 0.6445 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1775 1.0569 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1775 1.8820 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5370 2.2945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2515 1.8820 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2515 1.0569 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3969 -1.1525 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6101 -1.9494 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4070 -2.1632 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9906 -1.5800 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7772 -0.7829 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9804 -0.5693 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3549 -0.0723 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6701 0.6901 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4879 0.7984 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9906 0.1443 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6755 -0.6181 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8576 -0.7264 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 14 1 0 0 1 20 1 0 0 1 8 1 0 0 1 2 1 0 0 3 7 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 2 0 0 1 5 1 0 0 2 6 2 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 8 13 1 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 14 19 1 0 0 14 15 2 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 23 24 1 0 0 24 25 2 0 0 20 25 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 325.403 > CP/5V-002 > C23H19NO > 1-Methyl-3,3,5-triphenyl-1,3-dihydro-pyrrol-2-one $$$$ CDXL12 25 29 0 0 0 0 0 0 0 0999 V2000 -1.9871 1.1732 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9871 0.3261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2947 -0.0467 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6074 0.3261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6074 1.1732 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2947 1.5462 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6074 -1.2082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0265 -0.5210 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2947 -0.8939 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9871 -1.2615 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9871 -2.1085 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2947 -2.5348 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6074 -2.1085 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6073 0.0598 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.1934 -0.5210 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6073 -1.1017 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0265 -1.6877 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1934 -1.6877 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9871 -0.5210 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6073 0.8849 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3218 1.2973 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3218 2.1223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6073 2.5348 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1072 2.1223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1072 1.2973 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 8 16 1 0 0 15 16 1 0 0 3 4 2 0 0 16 17 1 0 0 4 5 1 0 0 16 18 1 0 0 5 6 2 0 0 15 19 2 0 0 14 20 1 0 0 1 6 1 0 0 4 8 1 0 0 7 8 1 0 0 3 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 7 13 2 0 0 7 9 1 0 0 8 14 1 0 0 1 2 2 0 0 14 15 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 23 24 1 0 0 24 25 2 0 0 20 25 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 325.403 > CP/7V-016 > C23H19NO > spiro[3,3-Dimethyl-1-phenyl-azetidin-2-one-4,9'-fluorene] $$$$ CDXL12 24 26 0 0 0 0 0 0 0 0999 V2000 0.7032 0.3729 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.0639 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.3956 -0.0639 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7032 1.1826 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 1.6140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7617 0.3729 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7617 1.1826 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0228 -0.7617 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2717 -1.1985 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7259 -1.1985 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1573 -0.4954 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1573 0.3729 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3956 1.6140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 2.4184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0533 -2.0081 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4648 1.6140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4648 -0.0639 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8630 -1.7898 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5434 -1.4062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0533 -2.8126 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7032 2.8126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3956 2.4184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1573 1.1826 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1573 0.3729 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 4 2 0 0 6 2 1 0 0 7 5 1 0 0 8 3 1 0 0 9 8 1 0 0 10 8 1 0 0 11 3 1 0 0 12 3 1 0 0 13 4 1 0 0 14 5 1 0 0 15 9 1 0 0 16 7 2 0 0 17 6 2 0 0 18 9 1 0 0 19 9 1 0 0 20 15 1 0 0 21 22 1 0 0 22 13 2 0 0 23 16 1 0 0 24 17 1 0 0 7 6 1 0 0 21 14 2 0 0 24 23 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 325.445 > CP/8V-054 > C21H27NO2 > 4-(5,6-Dihydro-phenanthridin-6-yl)-2,2,4-trimethyl-pentane-1,3-diol $$$$ CDXL12 19 19 0 0 0 0 0 0 0 0999 V2000 -0.1370 -0.6670 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8330 -0.2979 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5589 0.5563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5589 -0.2979 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1370 0.9306 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8330 0.5563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3023 0.9306 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2601 -0.9833 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1370 -1.5210 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1370 1.7899 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1442 -0.8831 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.6291 -0.0817 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.6291 0.7724 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 2.0562 0.7249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9982 1.3575 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5237 1.7372 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0440 -1.7899 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8452 -1.5790 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0562 -0.9833 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 4 2 0 0 4 1 1 0 0 5 3 1 0 0 6 2 1 0 0 7 3 1 0 0 8 2 1 0 0 9 1 2 0 0 10 5 2 0 0 11 4 1 0 0 12 2 1 0 0 13 6 1 0 0 14 7 1 0 0 15 7 1 0 0 16 7 1 0 0 17 8 1 0 0 18 8 1 0 0 19 8 1 0 0 5 6 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 325.658 > CP/7V-020 > C14H19Cl3O2 > 2,5-Di-tert-butyl-3,5,6-trichloro-cyclohex-2-ene-1,4-dione $$$$ CDXL12 25 28 0 0 0 0 0 0 0 0999 V2000 -3.2526 -0.4818 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2526 -1.3048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5367 -1.6895 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8259 -1.3048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8259 -0.4818 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5367 -0.0437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0564 -1.5238 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.5649 -0.8666 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0564 -0.2040 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.2581 -1.0857 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8620 -0.4818 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4773 -1.9088 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.8373 0.6189 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6588 -0.6954 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8723 -1.4921 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6694 -1.7057 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2526 -1.1224 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0392 -0.3255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2423 -0.1120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6485 0.3150 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2319 0.8984 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0183 1.6953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2214 1.9088 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3618 1.3254 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1483 0.5285 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 8 2 0 0 8 9 1 0 0 5 9 1 0 0 3 4 2 0 0 8 10 1 0 0 4 5 1 0 0 10 11 1 0 0 5 6 2 0 0 10 12 2 0 0 11 20 1 0 0 11 14 1 0 0 9 13 1 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 4 7 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 14 19 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 23 24 1 0 0 24 25 2 0 0 20 25 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 326.391 > CP/3V-051 > C22H18N2O > 1-(1-Methyl-1H-benzoimidazol-2-yl)-2,2-diphenyl-ethanone $$$$ CDXL12 24 26 0 0 0 0 0 0 0 0999 V2000 0.6747 0.1932 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0397 -0.2196 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0556 -1.0345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6747 1.0186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3890 -0.2249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6588 -1.4578 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0397 1.4419 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3837 -1.0504 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7540 0.1932 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7540 1.0186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7699 -1.4419 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0821 -1.4631 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3890 1.4260 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1827 -0.4313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0875 0.1932 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0397 2.2568 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4684 -0.2196 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4684 1.4260 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7752 -2.2568 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4684 -1.0186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0980 1.0186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3890 2.2515 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1827 0.1932 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1827 1.0186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 1 1 0 0 5 1 1 0 0 6 8 1 0 0 7 4 2 0 0 8 5 1 0 0 9 2 1 0 0 10 7 1 0 0 11 3 2 0 0 12 8 2 0 0 13 4 1 0 0 14 5 1 0 0 15 5 1 0 0 16 7 1 0 0 17 9 2 0 0 18 10 2 0 0 19 11 1 0 0 20 11 1 0 0 21 13 1 0 0 22 13 1 0 0 23 17 1 0 0 24 18 1 0 0 6 3 1 0 0 10 9 1 0 0 23 24 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 326.433 > CP/10V-064 > C20H26N2O2 > 10-Isopropyl-4-isopropylidene-1,1,9-trimethyl-3-oxa-4a,10a-diaza-phenanthren-2-one $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 -0.4154 0.3714 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -2.7129 -0.1926 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1088 -0.0770 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5726 0.5667 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3221 -0.4732 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8929 -0.2339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2218 -0.9272 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5628 -0.7346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4649 1.1968 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2751 0.8254 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0125 0.4540 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3191 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7471 0.0797 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1558 1.1528 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9920 1.1528 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9507 0.5861 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4405 0.5338 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1752 0.1622 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7967 -0.7429 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5313 -1.1143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2218 -0.6631 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1033 -1.1968 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 6 1 0 0 3 1 1 0 0 4 5 1 0 0 5 8 1 0 0 6 3 1 0 0 7 5 1 0 0 8 3 1 0 0 9 1 2 0 0 10 1 2 0 0 11 12 1 0 0 12 1 1 0 0 13 11 2 0 0 14 4 1 0 0 15 4 1 0 0 16 6 1 0 0 17 13 1 0 0 18 17 1 0 0 19 20 1 0 0 20 21 1 0 0 21 18 1 0 0 22 19 1 0 0 2 7 1 0 0 2 4 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 326.537 > SC-5144 > C19H34O2S > 2,6,6-Trimethyl-3-(non-2-ene-1-sulfonyl)-bicyclo[3.1.1]heptane $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 -3.1598 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4454 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4454 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1598 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.8743 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.8743 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3424 0.3119 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7309 -0.6187 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -1.3184 0.0957 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -1.3332 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0164 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3020 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4125 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1270 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8415 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5559 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2704 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9849 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.6993 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.6993 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.2868 1.3332 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7309 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 1 6 1 0 0 1 7 1 0 0 5 7 1 0 0 8 9 2 0 0 8 10 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 17 18 1 0 0 18 19 1 0 0 8 11 1 0 0 3 8 1 0 0 6 20 1 0 0 6 21 1 0 0 2 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 326.537 > SC-5144 > C19H34O2S > 2,6,6-Trimethyl-3-(non-2-ene-1-sulfonyl)-bicyclo[3.1.1]heptane $$$$ CDXL12 24 26 0 0 0 0 0 0 0 0999 V2000 -0.2095 -2.0042 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4598 -1.5217 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2030 -0.7334 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6220 -0.7334 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8788 -1.5217 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.2440 -1.7778 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6877 -0.0658 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 1.5112 -0.0665 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7658 0.7183 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0981 1.2030 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4310 0.7178 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1738 1.4376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5613 0.5084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8072 1.6209 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8780 2.0042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1067 -0.0658 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7704 0.6853 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2543 1.3525 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0758 1.2669 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4109 0.5084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9249 -0.1557 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0502 0.7703 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2574 -0.9108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5613 1.9339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 9 12 1 0 0 2 6 1 0 0 9 13 1 0 0 4 5 2 0 0 10 14 1 0 0 3 7 1 0 0 10 15 1 0 0 7 8 1 0 0 4 16 1 0 0 2 3 2 0 0 16 17 2 0 0 1 2 1 0 0 17 18 1 0 0 3 4 1 0 0 18 19 2 0 0 5 1 1 0 0 19 20 1 0 0 8 9 1 0 0 20 21 2 0 0 21 16 1 0 0 9 10 1 0 0 17 22 1 0 0 10 11 1 0 0 21 23 1 0 0 11 7 1 0 0 19 24 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 327.226 > CP-2097B > C19H26BNO3 > 5-Methyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-3-(2,4,6-trimethyl-phenyl)-isoxazole $$$$ CDXL12 24 26 0 0 0 0 0 0 0 0999 V2000 -0.2095 -2.0041 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4598 -1.5217 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2030 -0.7334 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6220 -0.7334 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8788 -1.5217 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.1067 -0.0658 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6876 -0.0658 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 1.5111 -0.0665 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7658 0.7182 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0981 1.2029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4309 0.7176 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1738 1.4374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5613 0.5082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8071 1.6207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8780 2.0041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2440 -1.7778 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7704 0.6851 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2543 1.3524 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0758 1.2668 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4109 0.5083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9250 -0.1557 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0502 0.7702 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2574 -0.9107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5613 1.9338 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 11 7 1 0 0 2 16 1 0 0 9 12 1 0 0 9 13 1 0 0 4 6 1 0 0 10 14 1 0 0 4 5 2 0 0 10 15 1 0 0 3 7 1 0 0 7 8 1 0 0 6 17 2 0 0 2 3 2 0 0 17 18 1 0 0 1 2 1 0 0 18 19 2 0 0 3 4 1 0 0 19 20 1 0 0 5 1 1 0 0 20 21 2 0 0 21 6 1 0 0 8 9 1 0 0 17 22 1 0 0 9 10 1 0 0 21 23 1 0 0 10 11 1 0 0 19 24 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 327.226 > CP-2100B > C19H26BNO3 > 5-Butyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-3-(2,4,6-trimethyl-phenyl)-isoxazole $$$$ CDXL12 24 25 0 0 0 0 0 0 0 0999 V2000 -0.7297 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0271 0.2262 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7297 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7297 -1.0170 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4441 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4441 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1585 1.4437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8730 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8730 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1585 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4441 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1585 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8730 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8730 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1585 1.4437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4441 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4323 -1.4494 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4323 -2.2743 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1467 -1.0369 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8612 -1.4494 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0271 1.0369 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7416 1.4494 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6874 1.4494 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6874 2.2743 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 5 1 0 0 3 11 1 0 0 2 21 1 0 0 1 2 1 0 0 3 4 1 0 0 4 17 1 0 0 2 3 1 0 0 5 6 2 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 5 10 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 11 16 1 0 0 17 18 2 0 0 17 19 1 0 0 19 20 1 0 0 21 22 2 0 0 21 23 1 0 0 23 24 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 327.374 > CP/4V-024 > C19H21NO4 > 3-(Benzyl-methoxycarbonyl-amino)-3-phenyl-propionic acid methyl ester $$$$ CDXL12 26 30 0 0 0 0 0 0 0 0999 V2000 -0.5407 -1.6073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2555 -1.3911 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0519 -1.6073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4214 -0.9134 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1198 -0.9134 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6764 -0.7030 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2555 -0.0148 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2177 -1.1296 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6318 -2.1873 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3769 -1.9770 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0074 -0.3333 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 2.8036 -0.5437 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4214 -2.9893 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6601 0.5141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6601 1.3391 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0543 1.7516 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6601 2.9893 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3745 2.5768 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0543 2.5768 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3745 1.7516 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3745 0.1016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0891 0.5141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8036 -0.7234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0891 -1.1359 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8036 0.1016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3745 -0.7234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 6 1 0 0 9 13 2 0 0 2 1 1 6 0 7 14 2 0 0 14 21 1 0 0 14 15 1 0 0 6 7 1 0 0 2 7 1 0 0 3 4 1 0 0 4 8 1 0 0 3 9 1 6 0 1 5 2 0 0 9 10 1 0 0 8 10 1 0 0 2 3 1 0 0 4 11 1 1 0 6 5 1 1 0 8 12 2 0 0 15 16 2 0 0 17 18 1 0 0 15 20 1 0 0 16 19 1 0 0 19 17 2 0 0 18 20 2 0 0 21 22 2 0 0 23 24 1 0 0 21 26 1 0 0 22 25 1 0 0 25 23 2 0 0 24 26 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 M END > 328.361 > CP/2V-018 > C22H16O3 > 10-Benzhydrylidene-4-oxa-tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione $$$$ CDXL12 24 26 0 0 0 0 0 0 0 0999 V2000 0.3704 0.2037 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3704 1.0292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3439 -0.2090 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.1640 -0.0503 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1640 1.2830 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3439 1.4418 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6508 0.6164 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0582 0.2037 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3439 -1.0345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0477 1.0292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4763 0.6164 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3704 -1.4471 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3439 2.2567 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0582 -1.4471 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3704 1.8440 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9525 -0.8440 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8731 -0.4630 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7725 -0.2090 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7725 1.4312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0582 -2.2672 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7725 -1.0345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0793 2.2672 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4763 0.2037 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4763 1.0292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 2 1 0 0 6 2 1 0 0 7 4 1 0 0 8 3 1 0 0 9 3 1 0 0 10 8 1 0 0 11 7 2 0 0 12 9 2 0 0 13 6 2 0 0 14 9 1 0 0 15 2 1 0 0 16 4 1 0 0 17 4 1 0 0 18 8 2 0 0 19 10 2 0 0 20 14 1 0 0 21 14 1 0 0 22 15 1 0 0 23 18 1 0 0 24 23 2 0 0 5 7 1 0 0 10 6 1 0 0 19 24 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 328.405 > CP/10V-102 > C19H24N2O3 > 2-Methyl-2-(4-oxo-4H-cinnolin-1-yl)-propionic acid methyl ester $$$$ CDXL12 25 28 0 0 0 0 0 0 0 0999 V2000 -3.2428 -0.6853 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2428 -1.4941 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5410 -1.9226 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7858 -1.4941 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7858 -0.6853 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5410 -0.2515 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0894 -0.2515 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0358 -1.7084 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.5484 -0.8460 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2605 -1.0603 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8550 -0.4710 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4746 -1.8691 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0894 0.5573 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6509 -0.6881 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8610 -1.4859 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6568 -1.7029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2428 -1.1222 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0329 -0.3243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2369 -0.1073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6451 0.3268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2310 0.9077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0210 1.7055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2251 1.9226 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3609 1.3418 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1509 0.5440 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 9 10 1 0 0 4 5 1 0 0 10 11 1 0 0 5 6 2 0 0 10 12 1 0 0 11 20 1 0 0 11 14 1 0 0 7 13 1 0 0 1 6 1 0 0 5 7 1 0 0 1 2 2 0 0 4 8 1 0 0 2 3 1 0 0 7 9 1 0 0 8 9 2 0 0 3 4 2 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 14 19 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 23 24 1 0 0 24 25 2 0 0 20 25 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 328.407 > CP/3V-065 > C22H20N2O > 1-(1-Methyl-1H-benzoimidazol-2-yl)-2,2-diphenyl-ethanol $$$$ CDXL12 23 25 0 0 0 0 0 0 0 0999 V2000 0.7386 -0.8096 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.7491 0.0158 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0079 0.3890 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4484 1.2406 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0079 1.2406 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7491 1.6087 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4484 0.3890 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0132 -1.2197 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5430 -0.5889 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1487 -1.5298 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7491 2.4603 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7019 -0.8096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0132 -2.0398 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1371 1.6087 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1371 0.8148 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6861 1.6087 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4115 -1.2197 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6966 -2.4603 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4220 -2.0398 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6861 0.0158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1371 -2.4603 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3747 1.2406 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3747 0.3890 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 7 1 0 0 5 3 1 0 0 6 4 1 0 0 7 2 1 0 0 8 1 1 0 0 9 1 2 0 0 10 1 2 0 0 11 6 2 0 0 12 8 2 0 0 13 8 1 0 0 14 4 1 0 0 15 4 1 0 0 16 5 2 0 0 17 12 1 0 0 18 13 2 0 0 19 18 1 0 0 20 3 2 0 0 21 19 1 0 0 22 23 2 0 0 23 20 1 0 0 19 17 2 0 0 6 5 1 0 0 16 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 M END > 329.413 > CP/6V-020 > C18H19NO3S > 3,3-Dimethyl-1-(toluene-4-sulfonyl)-2,3-dihydro-1H-quinolin-4-one $$$$ CDXL12 24 27 0 0 0 0 0 0 0 0999 V2000 -3.1493 0.5723 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1493 -0.2374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4514 -0.6157 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7482 -0.2374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7482 0.5723 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4514 1.0038 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0450 1.0038 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.9384 -0.4505 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4537 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2494 0.8440 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2494 1.6537 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0059 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0059 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2915 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2915 -1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0059 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7203 -1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7203 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7203 0.8251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4349 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1493 0.8251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1493 1.6501 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4349 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7203 1.6501 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 8 9 2 0 0 3 4 2 0 0 9 10 1 0 0 4 5 1 0 0 10 11 2 0 0 5 6 2 0 0 10 12 1 0 0 12 19 1 0 0 12 13 1 0 0 1 6 1 0 0 5 7 1 0 0 1 2 2 0 0 4 8 1 0 0 2 3 1 0 0 7 9 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 13 18 1 0 0 19 20 2 0 0 20 21 1 0 0 21 22 2 0 0 22 23 1 0 0 23 24 2 0 0 19 24 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 329.415 > CP/3V-069 > C21H15NOS > 1-Benzothiazol-2-yl-2,2-diphenyl-ethanone $$$$ CDXL12 25 27 0 0 0 0 0 0 0 0999 V2000 -2.5445 1.6793 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5445 0.7903 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8190 0.4029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0989 0.7903 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0989 1.6793 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8190 2.0721 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3189 2.0721 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8190 -0.4862 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2699 2.0721 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3189 0.4029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3189 -0.4862 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4011 0.7903 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.1265 0.4029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8410 0.8154 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5554 0.4029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2699 0.8154 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2699 1.6404 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5554 2.0529 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8410 1.6404 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1265 -0.4221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4120 -0.8346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4120 -1.6596 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1265 -2.0721 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8410 -1.6596 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8410 -0.8346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 8 1 0 0 2 3 1 0 0 1 9 1 0 0 3 4 2 0 0 4 10 1 0 0 4 5 1 0 0 10 11 2 0 0 5 6 2 0 0 10 12 1 0 0 1 6 1 0 0 12 13 1 0 0 13 20 1 0 0 13 14 1 0 0 5 7 1 0 0 1 2 2 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 14 19 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 23 24 1 0 0 24 25 2 0 0 20 25 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 329.435 > CP/6V-001 > C23H23NO > N-Benzhydryl-2,4,6-trimethyl-benzamide $$$$ CDXL12 25 27 0 0 0 0 0 0 0 0999 V2000 1.0777 1.8499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0733 1.0236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3594 0.6165 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3502 1.8576 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3683 2.2691 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5062 1.8307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4987 1.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7786 0.5961 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7976 2.2516 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3551 -0.2085 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0687 -0.6216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3628 -0.6175 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3813 3.0966 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0773 -0.2050 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0773 0.6200 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5062 0.6200 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5062 -0.2050 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7917 1.0325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7917 -0.6175 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0667 -1.4466 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7802 -1.8609 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0628 -3.0966 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3492 -2.6825 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7782 -2.6859 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3513 -1.8575 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 11 20 1 0 0 12 14 1 0 0 6 7 2 0 0 5 13 2 0 0 1 5 1 0 0 7 8 1 0 0 8 2 2 0 0 2 3 1 0 0 1 9 2 0 0 9 6 1 0 0 4 5 1 0 0 3 10 1 0 0 1 2 1 0 0 10 11 1 0 0 10 12 1 0 0 14 15 2 0 0 16 17 1 0 0 14 19 1 0 0 15 18 1 0 0 18 16 2 0 0 17 19 2 0 0 20 21 2 0 0 22 23 1 0 0 20 25 1 0 0 21 24 1 0 0 24 22 2 0 0 23 25 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 329.435 > CP-2015 > C23H23NO > 1-{2-[(Dibenzylamino)-methyl]-phenyl}-ethanone $$$$ CDXL12 24 25 0 0 0 0 0 0 0 0999 V2000 0.4072 0.1983 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3067 -0.2142 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4072 1.0392 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1317 -0.2089 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0260 0.1983 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3226 1.4517 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3067 -1.0392 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0365 1.0233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7558 -0.6743 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4072 -1.4517 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4644 -0.3675 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0207 -1.4517 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1212 1.4411 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6130 0.4892 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0682 -1.0497 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6606 -1.4517 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3226 2.2767 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7505 -0.2142 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7505 1.4358 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7399 -1.0392 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0207 -2.2767 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1212 2.2767 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4644 0.1983 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4644 1.0233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 2 1 0 0 6 3 2 0 0 7 2 1 0 0 8 6 1 0 0 9 4 1 0 0 10 7 2 0 0 11 9 2 0 0 12 7 1 0 0 13 3 1 0 0 14 4 1 0 0 15 4 1 0 0 16 9 1 0 0 17 6 1 0 0 18 5 2 0 0 19 8 2 0 0 20 12 1 0 0 21 12 1 0 0 22 13 1 0 0 23 18 1 0 0 24 19 1 0 0 5 8 1 0 0 23 24 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 330.421 > CP/10V-066 > C19H26N2O3 > 2-(3-Ethyl-1-isobutyryl-4-methyl-1H-cinnolin-2-yl)-2-methyl-propionic acid $$$$ CDXL12 24 25 0 0 0 0 0 0 0 0999 V2000 0.4048 -0.0105 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3149 -0.4127 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4048 0.8255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1139 -0.4127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0293 -0.0105 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3095 1.2436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3149 -1.2383 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0240 0.8255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7383 -0.8891 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3889 -1.6510 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4527 -0.5820 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0293 -1.6510 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1192 1.2383 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0557 -1.2542 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6113 0.2752 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6431 -1.6510 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3095 2.0637 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7437 -0.4127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7437 1.2383 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7437 -1.2383 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0293 -2.4765 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0240 2.4765 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4527 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4527 0.8255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 2 1 0 0 6 3 2 0 0 7 2 1 0 0 8 6 1 0 0 9 4 1 0 0 10 7 2 0 0 11 9 2 0 0 12 7 1 0 0 13 3 1 0 0 14 4 1 0 0 15 4 1 0 0 16 9 1 0 0 17 6 1 0 0 18 5 2 0 0 19 8 2 0 0 20 12 1 0 0 21 12 1 0 0 22 17 1 0 0 23 18 1 0 0 24 19 1 0 0 5 8 1 0 0 23 24 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 330.421 > CP/10V-098 > C19H26N2O3 > 2-(4-Ethyl-1-isobutyryl-3-methyl-1H-cinnolin-2-yl)-2-methyl-propionic acid $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 -0.3916 0.5387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3916 1.9652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4054 0.3244 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8040 1.2533 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3916 -0.2830 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3505 -1.9844 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1860 0.3244 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0760 -1.9377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3505 -1.5502 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0069 1.0390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3257 -0.6981 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -1.0760 -1.5968 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5983 1.0390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1062 -2.7622 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1008 -0.7723 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1173 0.7366 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7769 -1.5007 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7769 -2.0284 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1531 2.2840 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1773 2.7622 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5026 -1.8937 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5026 -1.6409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 1 1 0 0 6 9 1 0 0 7 1 1 0 0 8 9 1 0 0 9 11 1 0 0 10 3 1 0 0 11 5 1 0 0 12 6 1 0 0 13 7 1 0 0 14 8 2 0 0 15 12 2 0 0 16 3 1 0 0 17 8 1 0 0 18 12 1 0 0 19 2 1 0 0 20 2 1 0 0 21 17 1 0 0 22 18 1 0 0 13 4 1 0 0 10 4 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 330.44 > SC-5109 > C16H26O5S > 2-(2-Hydroxy-7,7-dimethyl-bicyclo[2.2.1]hept-1-ylmethylsulfanyl)-succinic acid dimethyl ester $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 -1.0717 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3573 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -2.4750 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 -1.6500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3573 -0.4125 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 2.4750 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3573 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3573 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7361 1.6504 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0216 2.0629 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0216 1.2379 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 1 5 2 0 0 1 6 1 0 0 4 7 2 0 0 4 8 1 0 0 9 10 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 15 16 1 0 0 11 16 1 0 0 11 17 1 0 0 14 17 1 0 0 17 18 1 0 0 17 19 1 0 0 12 20 1 0 0 10 11 1 0 0 2 9 1 0 0 6 21 1 0 0 8 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 330.44 > SC-5109 > C16H26O5S > 2-(2-Hydroxy-7,7-dimethyl-bicyclo[2.2.1]hept-1-ylmethylsulfanyl)-succinic acid dimethyl ester $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 -0.0063 0.6208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0063 -0.2042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7062 1.0375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7188 -0.6167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.6125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7020 1.8625 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7230 1.0333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4187 0.6250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7313 1.8583 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -0.7188 -1.4500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.4375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4187 -0.1917 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4313 -0.2042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1313 1.0458 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4270 -1.8417 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1313 -0.6000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1437 -0.6250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4313 -1.8625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1437 -1.4292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1437 -1.4500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 2 1 0 0 5 2 1 0 0 6 3 2 0 0 7 1 1 0 0 8 3 1 0 0 9 7 1 0 0 10 4 1 0 0 11 5 2 0 0 12 5 1 0 0 13 4 2 0 0 14 8 1 0 0 15 11 1 0 0 16 12 2 0 0 17 13 1 0 0 18 10 2 0 0 19 16 1 0 0 20 17 2 0 0 15 19 2 0 0 20 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 331.204 > SC-3104 > C17H15BrO2 > 2-Bromomethyl-3,3-diphenyl-acrylic acid methyl ester $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 -0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -2.0625 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 1 4 2 0 0 1 5 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 6 11 2 0 0 3 6 1 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 12 17 2 0 0 3 12 1 0 0 18 19 1 0 0 2 18 1 0 0 5 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 331.204 > SC-3104 > C17H15BrO2 > 2-Bromomethyl-3,3-diphenyl-acrylic acid methyl ester $$$$ CDXL12 25 26 0 0 0 0 0 0 0 0999 V2000 0.3588 0.8249 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3588 1.6498 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3588 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0738 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3588 2.0623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3588 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0710 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0738 2.0623 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0710 1.6498 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7860 2.0623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4981 1.6498 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7860 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7860 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3588 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2130 2.0623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7860 1.6498 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5036 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3588 -1.6498 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0738 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2130 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0738 -2.0623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7860 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5036 2.0623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2130 1.6498 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7860 -1.6498 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 2 1 0 0 6 3 1 0 0 7 3 1 0 0 8 2 2 0 0 9 5 2 0 0 10 9 1 0 0 11 10 2 0 0 12 7 2 0 0 13 4 1 0 0 14 6 1 0 0 15 11 1 0 0 16 13 2 0 0 17 13 1 0 0 18 14 2 0 0 19 14 1 0 0 20 17 2 0 0 21 18 1 0 0 22 19 2 0 0 23 16 1 0 0 24 20 1 0 0 25 22 1 0 0 24 23 2 0 0 21 25 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 331.451 > SC-3414 > C23H25NO > Hexa-2,4-dienoic acid benzyl-(1-benzyl-allyl)-amide $$$$ CDXL12 25 26 0 0 0 0 0 0 0 0999 V2000 -0.3572 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7863 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5008 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2152 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.9297 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -1.6500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.4125 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7863 -2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7863 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5008 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5008 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2152 -2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9297 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9297 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2152 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.8251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7863 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5008 0.8251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5008 1.6501 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7863 2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 1.6501 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 2 0 0 5 6 1 0 0 1 7 2 0 0 9 10 1 0 0 10 11 2 0 0 12 13 1 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 13 18 2 0 0 9 12 1 0 0 8 9 1 0 0 19 20 1 0 0 20 21 1 0 0 21 22 2 0 0 22 23 1 0 0 23 24 2 0 0 24 25 1 0 0 20 25 2 0 0 8 19 1 0 0 1 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 331.451 > SC-3414 > C23H25NO > Hexa-2,4-dienoic acid benzyl-(1-benzyl-allyl)-amide $$$$ CDXL12 25 28 0 0 0 0 0 0 0 0999 V2000 -2.4992 0.8539 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5003 0.0265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7855 -0.3864 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7872 1.2666 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0720 0.8575 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0686 0.0290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3533 -0.3800 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3631 0.0349 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3597 0.8634 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3601 1.2770 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 1.2781 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7728 -1.0920 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0522 -1.0920 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3645 -1.7988 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0404 -2.5103 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8608 -2.5155 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2743 -1.8032 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8672 -1.0947 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7876 0.8655 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5003 1.2794 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4982 2.1053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7774 2.5155 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0677 2.0990 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2814 -0.3813 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1064 -0.3813 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 13 1 0 0 3 6 2 0 0 13 14 2 0 0 1 2 2 0 0 14 15 1 0 0 5 4 2 0 0 15 16 2 0 0 4 1 1 0 0 16 17 1 0 0 5 10 1 0 0 17 18 2 0 0 18 13 1 0 0 6 7 1 0 0 11 19 2 0 0 7 8 1 0 0 19 20 1 0 0 8 9 1 0 0 20 21 2 0 0 9 10 1 0 0 21 22 1 0 0 5 6 1 0 0 22 23 2 0 0 23 11 1 0 0 18 24 1 0 0 9 11 1 0 0 7 12 1 0 0 2 3 1 0 0 24 25 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 332.392 > SC-4027 > C22H20O3 > 4-(2-Methoxy-phenyl)-2-phenyl-chroman-4-ol $$$$ CDXL12 24 25 0 0 0 0 0 0 0 0999 V2000 0.3675 -0.0079 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3623 -0.4204 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3675 0.8329 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3570 -1.2454 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3570 1.2454 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0762 -0.0079 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0709 -0.4204 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0709 0.8329 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4522 -2.0175 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0709 -1.2454 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1666 -2.4829 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 -0.0079 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3570 2.0704 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1661 -0.6372 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1661 -2.3243 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1185 -1.6103 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4839 -1.3248 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7849 -0.4204 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7849 1.2349 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4988 -0.4310 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 0.8171 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3570 2.4829 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4988 -0.0026 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4988 0.8329 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 3 2 0 0 6 2 1 0 0 7 1 1 0 0 8 5 1 0 0 9 4 1 0 0 10 7 2 0 0 11 9 2 0 0 12 7 1 0 0 13 5 1 0 0 14 2 1 0 0 15 9 1 0 0 16 4 1 0 0 17 4 1 0 0 18 6 2 0 0 19 8 2 0 0 20 12 1 0 0 21 12 1 0 0 22 13 1 0 0 23 18 1 0 0 24 19 1 0 0 6 8 1 0 0 23 24 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 332.394 > CP/10V-063 > C18H24N2O4 > 2-(2-Isobutyryl-4-methoxy-1-methyl-1,2-dihydro-phthalazin-1-yl)-2-methyl-propionic acid $$$$ CDXL12 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1226 -0.8205 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1226 -1.6636 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3848 -2.0326 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6998 -1.6636 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6998 -0.8205 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3848 -0.4515 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0147 -2.0326 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7231 -1.6636 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7231 -0.8205 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0147 -0.4515 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0147 0.3917 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7156 0.8133 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7156 1.6383 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4301 2.0508 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7156 3.2882 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0011 2.8757 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4301 2.8757 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0011 2.0508 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4082 -2.0326 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4082 -2.8575 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.1226 -2.4449 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.1226 -1.6201 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.3848 -2.8757 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.0993 -3.2882 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 7 1 0 0 7 8 2 0 0 11 12 1 0 0 12 13 1 0 0 8 9 1 0 0 9 10 2 0 0 5 10 1 0 0 3 23 1 0 0 10 11 1 0 0 8 19 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 13 14 2 0 0 15 16 1 0 0 13 18 1 0 0 14 17 1 0 0 17 15 2 0 0 16 18 2 0 0 19 20 1 0 0 19 21 1 0 0 19 22 1 0 0 23 24 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 333.304 > CP-1170 > C18H14F3NO2 > 4-Benzyloxy-8-methoxy-2-trifluoromethyl-quinoline $$$$ CDXL12 25 28 0 0 0 0 0 0 0 0999 V2000 -0.1618 -0.4049 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4260 0.1965 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7712 -0.1617 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8995 -0.6536 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0976 0.2313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0439 -1.3112 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1618 0.9903 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6293 0.6536 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5065 -0.7979 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6322 -0.0281 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7653 0.3168 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4205 0.1671 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8937 -0.7096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3726 -1.5277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3454 0.8701 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.6956 -0.7338 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3723 -1.5598 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1799 -1.6480 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0406 -0.8353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.0751 -1.4394 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3133 -0.0281 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.1152 -0.0521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.1152 0.6375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1610 1.6480 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9308 1.4181 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 4 2 0 0 3 6 2 0 0 4 1 1 0 0 5 7 1 0 0 6 9 1 0 0 7 1 1 0 0 8 3 1 0 0 9 1 1 0 0 10 5 1 0 0 11 8 2 0 0 12 2 1 0 0 13 17 1 0 0 14 4 1 0 0 15 11 1 0 0 16 13 1 0 0 17 14 2 0 0 18 6 1 0 0 19 18 2 0 0 20 16 1 0 0 21 16 1 0 0 22 16 1 0 0 23 15 1 0 0 24 15 1 0 0 25 15 1 0 0 5 3 1 0 0 10 2 1 0 0 19 11 1 0 0 12 13 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 333.51 > SC-4113 > C24H31N > 2,9-Di-tert-butyl-11,12-dihydro-6H-5,11-methano-dibenzo[b,f]azocine $$$$ CDXL12 25 28 0 0 0 0 0 0 0 0999 V2000 1.4414 -0.3815 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4264 0.4228 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7273 0.8206 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0282 0.4228 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0125 -0.3815 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0125 -1.2065 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7270 -1.6190 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4414 -1.2065 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7223 1.6249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4164 2.0315 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1155 1.6336 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1205 0.8293 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7270 -2.4440 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0125 -2.8565 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7020 -2.4440 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7020 -1.6190 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7270 0.0310 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4165 -2.8565 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4165 -3.6815 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1309 -3.2690 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1309 -2.4440 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4164 2.8565 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7019 3.2690 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4164 3.6815 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1309 3.2690 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 7 1 0 0 7 8 1 0 0 1 8 1 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 2 12 2 0 0 3 9 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 6 16 2 0 0 7 13 2 0 0 1 17 1 0 0 5 17 1 0 0 18 19 1 0 0 18 21 1 0 0 18 20 1 0 0 15 18 1 0 0 22 23 1 0 0 22 25 1 0 0 22 24 1 0 0 10 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 333.51 > SC-4113 > C24H31N > 2,9-Di-tert-butyl-11,12-dihydro-6H-5,11-methano-dibenzo[b,f]azocine $$$$ CDXL12 23 22 0 0 0 0 0 0 0 0999 V2000 -0.8054 1.3247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6304 1.3289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0442 0.6204 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6376 -0.0966 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8126 -0.1008 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3942 0.6121 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6346 2.1539 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.6429 -0.9210 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4012 -0.2127 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.3600 -1.3289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3653 -2.1539 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.0718 -0.9118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3097 -0.6313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3027 -1.4562 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0277 -0.2249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0210 0.5284 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.8692 0.6257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2817 -0.0887 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.2817 1.3402 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8527 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5672 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2817 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5672 0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 16 1 6 0 3 17 1 0 0 4 8 1 6 0 1 2 1 0 0 6 9 1 6 0 1 6 1 0 0 8 10 1 0 0 2 3 1 0 0 10 11 2 0 0 3 4 1 0 0 10 12 1 0 0 4 5 1 0 0 9 13 1 0 0 5 6 1 0 0 13 14 2 0 0 13 15 1 0 0 2 7 1 1 0 17 18 1 0 0 17 19 2 0 0 20 21 1 0 0 21 22 1 0 0 21 23 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 M END > 334.319 > SC-2076 > C14H22O9 > 4,6-Diacetoxy-2,3-dihydroxy-cyclohexanecarboxylic acid; compound with propan-2-one $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -0.7135 -0.4117 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0005 0.0017 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.4117 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4285 0.0017 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0005 0.8284 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.2384 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -1.4280 0.0008 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4280 0.8258 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8568 0.8258 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8568 0.0008 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1423 1.2384 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1423 -0.4117 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1423 -0.4117 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8568 0.0008 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1423 -1.2367 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3 4 1 0 0 4 13 1 0 0 1 7 1 0 0 2 5 1 0 0 2 3 1 0 0 3 6 1 0 0 1 2 1 0 0 7 8 2 0 0 9 10 1 0 0 7 12 1 0 0 8 11 1 0 0 11 9 2 0 0 10 12 2 0 0 13 14 1 0 0 13 15 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 336.02 > SC-8007 > C11H12Br2O2 > 3,4-Dibromo-5-phenyl-pentanoic acid $$$$ CDXL12 25 26 0 0 0 0 0 0 0 0999 V2000 -1.3840 -0.1359 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5590 -0.1359 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2502 -0.1359 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7965 0.5786 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3840 1.2931 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7965 2.0075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6215 2.0075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0340 1.2931 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6215 0.5786 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7965 -0.8504 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6215 -0.8504 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0340 -1.5649 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6215 -2.2792 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7965 -2.2792 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3840 -1.5649 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8569 0.4124 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6420 0.1590 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6838 1.2190 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2743 2.2792 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1012 1.4726 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8569 -0.7427 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6433 -1.5396 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6538 -0.5292 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.0340 -0.8990 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2372 -1.1126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 2 0 0 3 16 1 0 0 3 21 1 0 0 1 10 1 0 0 1 4 1 0 0 4 5 2 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 4 9 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 16 17 2 0 0 16 18 1 0 0 18 20 1 0 0 19 20 1 0 0 21 22 2 0 0 21 23 1 0 0 23 25 1 0 0 24 25 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 336.381 > CP/4V-004 > C21H20O4 > 2-Diphenylvinylidene-malonic acid diethyl ester $$$$ CDXL12 25 27 0 0 0 0 0 0 0 0999 V2000 0.6126 -0.3776 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.9929 -1.0747 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1849 -0.1611 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2093 0.2191 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7955 -0.9638 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8766 -0.5360 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.9064 -0.1611 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0984 -1.3335 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7816 -1.8722 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4013 0.6469 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6707 -2.0306 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.8959 -1.5553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5929 -1.1751 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0068 -1.7613 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2093 1.0747 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5929 0.2191 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1849 1.2331 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1988 0.8529 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5929 -1.1275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3342 -2.2471 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9064 1.4444 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5929 1.0747 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4153 1.6609 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0264 2.0306 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8291 2.2471 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 2 1 0 0 6 3 1 0 0 7 4 1 0 0 8 6 1 0 0 9 2 2 0 0 10 3 1 0 0 11 8 2 0 0 12 8 1 0 0 13 5 1 0 0 14 5 1 0 0 15 4 2 0 0 16 7 2 0 0 17 10 2 0 0 18 10 1 0 0 19 12 1 0 0 20 12 1 0 0 21 15 1 0 0 22 21 2 0 0 23 18 2 0 0 24 17 1 0 0 25 23 1 0 0 5 7 1 0 0 22 16 1 0 0 25 24 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 337.412 > CP/8V-031 > C21H23NO3 > Isobutyric acid (3,3-dimethyl-2-oxo-2,3-dihydro-indol-1-yl)-phenyl-methyl ester $$$$ CDXL12 25 27 0 0 0 0 0 0 0 0999 V2000 -2.5303 0.8790 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5303 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8132 -0.3828 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0960 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0960 0.8790 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8132 1.2672 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3304 -0.3828 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3868 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3868 0.8790 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3304 1.2672 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0987 1.2672 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0987 2.0922 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3868 2.5290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3304 2.0922 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0987 -0.3828 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0987 -1.2671 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8158 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3304 -1.2671 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0960 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8132 -1.2671 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0960 -2.5290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3868 -1.6500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8158 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5303 -0.4126 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8158 0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 4 7 1 0 0 7 18 1 0 0 7 8 1 0 0 18 19 1 0 0 8 9 1 0 0 19 20 1 0 0 9 10 2 0 0 19 21 1 0 0 5 10 1 0 0 18 22 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 9 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 10 14 1 0 0 1 2 2 0 0 8 15 1 0 0 2 3 1 0 0 15 16 1 0 0 15 23 1 0 0 3 4 2 0 0 15 17 1 0 0 23 24 2 0 0 23 25 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 337.412 > CP/8V-025 > C21H23NO3 > 2-(5-Isobutyryl-5,6-dihydro-phenanthridin-6-yl)-2-methyl-propionic acid $$$$ CDXL12 25 27 0 0 0 0 0 0 0 0999 V2000 -1.3043 -0.0559 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5057 -0.0559 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0745 0.5350 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9430 -0.7426 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9430 0.7958 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6404 0.4232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6404 -0.4232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9316 0.5350 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3043 -0.1623 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1331 1.3335 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1506 -0.1623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4640 1.1153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9430 -1.6529 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9430 1.6529 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3271 0.7958 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3271 -0.8011 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5286 -0.9024 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0913 1.8126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2624 1.3335 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6404 -2.0202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3271 1.6529 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6404 2.0202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3271 -1.6529 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1506 -1.5996 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3271 -1.1206 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 1 1 0 0 5 1 1 0 0 6 5 2 0 0 7 4 1 0 0 8 3 1 0 0 9 8 1 0 0 10 3 2 0 0 11 9 1 0 0 12 8 1 0 0 13 4 2 0 0 14 5 1 0 0 15 6 1 0 0 16 7 2 0 0 17 11 1 0 0 18 12 1 0 0 19 12 1 0 0 20 13 1 0 0 21 22 1 0 0 22 14 2 0 0 23 20 2 0 0 24 17 1 0 0 25 17 1 0 0 7 6 1 0 0 15 21 2 0 0 23 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 337.455 > CP/6V-043 > C22H27NO2 > N-(9H-Fluoren-9-yl)-2-isobutoxy-3-methyl-butyramide $$$$ CDXL12 25 26 0 0 0 0 0 0 0 0999 V2000 -0.3668 -0.0095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3364 0.4219 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0393 -0.0095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0813 0.4030 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0813 1.2280 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7957 1.6405 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5102 1.2280 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5102 0.4030 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7957 -0.0095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3668 -0.8346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0813 -1.2471 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0813 -2.0721 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3668 -2.4845 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3476 -2.0721 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3476 -1.2471 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7957 0.4219 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5102 0.0094 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7957 1.2470 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0813 2.4845 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0813 1.6595 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0393 -0.8191 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5035 -1.1284 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7538 -1.2316 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4683 -2.4692 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7538 -2.0566 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 10 1 0 0 3 21 1 0 0 3 16 1 0 0 1 2 2 0 0 2 3 1 0 0 1 4 1 0 0 4 5 2 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 4 9 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 16 17 2 0 0 16 18 1 0 0 18 20 1 0 0 19 20 1 0 0 21 22 2 0 0 21 23 1 0 0 23 25 1 0 0 24 25 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 338.397 > CP/5V-019 > C21H22O4 > 2-(2,2-Diphenyl-vinyl)-malonic acid diethyl ester $$$$ OMe CDXL12 25 26 0 0 0 0 0 0 0 0999 V2000 1.4306 -0.6146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1410 -1.0272 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8514 -0.6184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8526 0.2029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1375 0.6136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4301 0.2024 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8507 0.2018 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8519 -0.6256 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1371 -1.0385 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4206 -0.6251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4235 0.2054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1389 0.6145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7055 -1.0365 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7118 -1.8608 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0102 -0.6262 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7174 0.6184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7106 0.6206 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0054 0.2108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7137 1.4456 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0008 1.8608 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4297 1.8554 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.5653 -1.0319 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 4.2798 -0.6194 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5653 0.6141 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -4.2798 0.2016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 7 1 0 0 7 24 1 0 0 10 13 1 0 0 5 6 2 0 0 17 19 1 0 0 6 1 1 0 0 19 20 1 0 0 19 21 2 0 0 16 6 1 0 0 3 22 1 0 0 1 2 2 0 0 3 4 2 0 0 4 5 1 0 0 2 3 1 0 0 13 14 2 0 0 13 15 1 0 0 15 18 2 0 0 7 8 2 0 0 18 16 1 0 0 11 17 1 0 0 22 23 1 0 0 24 25 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 340.37 > SC-4011 > C20H20O5 > Acetic acid 5-methoxy-2-[4-(4-methoxy-phenyl)-but-2-enoyl]-phenyl ester $$$$ CDXL12 25 26 0 0 0 0 0 0 0 0999 V2000 0.1067 0.2917 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4766 -0.2918 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4766 0.8750 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2630 -1.0887 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5340 -1.3021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7476 -2.0989 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1642 -2.6823 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6326 -2.4689 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8463 -1.6720 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2735 0.6614 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8568 1.2448 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6537 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8672 0.2344 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2838 -0.3491 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4869 -0.1355 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6902 -0.2918 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5300 -0.8895 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4869 -0.0782 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8672 -0.4481 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0704 -0.6616 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6902 0.8750 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4869 0.6614 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4767 1.6717 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.5336 2.6823 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3202 1.8854 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 1 16 1 0 0 1 3 1 0 0 1 21 1 0 0 3 10 1 0 0 2 4 1 0 0 4 5 2 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 4 9 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 16 17 2 0 0 16 18 1 0 0 18 20 1 0 0 19 20 1 0 0 21 22 2 0 0 21 23 1 0 0 23 25 1 0 0 24 25 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 340.413 > CP/2V-027 > C21H24O4 > 2,2-Dibenzyl-malonic acid diethyl ester $$$$ CDXL12 25 26 0 0 0 0 0 0 0 0999 V2000 -0.2631 -0.6315 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4932 -0.1999 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4793 0.6251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1920 -0.0952 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1920 0.7298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9062 1.1423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6207 0.7298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6207 -0.0952 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9062 -0.5077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2631 -1.4564 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9776 -1.8688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9776 -2.6939 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2631 -3.1063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4514 -2.6939 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4514 -1.8688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2086 1.0108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2169 1.8357 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.9188 0.5912 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.6207 -0.6534 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9104 -0.2339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2177 1.0368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7567 0.7328 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2094 1.8617 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9114 3.1063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9197 2.2814 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 10 1 0 0 3 21 1 0 0 3 16 1 0 0 1 2 1 0 0 2 3 1 0 0 1 4 1 0 0 4 5 2 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 4 9 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 16 17 2 0 0 16 18 1 0 0 18 20 1 0 0 19 20 1 0 0 21 22 2 0 0 21 23 1 0 0 23 25 1 0 0 24 25 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 340.413 > CP/5V-020 > C21H24O4 > 2-(2,2-Diphenyl-ethyl)-malonic acid diethyl ester $$$$ CDXL12 26 30 0 0 0 0 0 0 0 0999 V2000 -1.4012 0.0530 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5913 0.0530 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1598 0.7562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5913 1.4596 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4012 1.4596 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8325 0.7562 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1598 2.2159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5913 2.9139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4012 2.9139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8325 2.2159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8325 -0.6449 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4012 -1.4014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5913 -1.4014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1598 -0.6449 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4315 1.3476 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0229 0.7563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4315 0.1650 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4314 2.1573 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0227 1.8910 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8325 0.7565 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4318 -1.2639 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1463 -1.6763 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1464 -2.5013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4319 -2.9139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2826 -2.5014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2827 -1.6764 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 1 0 0 3 15 1 0 0 15 16 1 0 0 16 17 1 0 0 3 17 1 0 0 4 7 1 0 0 15 18 1 0 0 7 8 2 0 0 15 19 1 0 0 8 9 1 0 0 16 20 2 0 0 17 21 1 0 0 9 10 2 0 0 5 10 1 0 0 4 5 2 0 0 5 6 1 0 0 1 6 1 0 0 1 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 2 14 2 0 0 1 2 1 0 0 21 22 2 0 0 22 23 1 0 0 23 24 2 0 0 24 25 1 0 0 25 26 2 0 0 21 26 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 M END > 341.402 > CP/7V-036 > C23H19NO2 > spiro[1-phenyl-3,3-Dimethyl-azetidin-2-one-4,9'-xanthene] $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 -0.9248 0.7574 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9260 -0.0698 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2112 -0.4827 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2130 1.1702 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5024 0.7611 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5027 -0.0699 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2931 -0.3265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7813 0.3459 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2927 1.0181 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5474 1.8027 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.5483 -1.1110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9964 -1.7242 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 2.3551 -1.2823 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.9976 -1.8027 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -0.2110 -1.3077 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5035 -1.7201 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6407 -0.4818 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.3551 -0.0693 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6394 1.1698 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.3537 0.7573 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 6 2 0 0 11 14 1 0 0 1 2 2 0 0 5 4 2 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 5 1 0 0 1 19 1 0 0 2 17 1 0 0 3 15 1 0 0 4 1 1 0 0 9 10 2 0 0 5 6 1 0 0 7 11 1 0 0 11 12 1 0 0 2 3 1 0 0 11 13 1 0 0 15 16 1 0 0 17 18 1 0 0 19 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 341.572 > SC-2001 > C12H11Cl3O5 > 4,5,6-Trimethoxy-3-trichloromethyl-3H-isobenzofuran-1-one $$$$ CDXL12 24 26 0 0 0 0 0 0 0 0999 V2000 -0.5142 1.1617 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1540 0.6778 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1017 -0.1059 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.9266 -0.1059 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1823 0.6778 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5169 1.8794 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.3822 -0.7741 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9377 0.9335 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4133 -0.7741 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1953 2.2918 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.2319 2.2918 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3501 -2.1049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8368 -2.7731 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0468 -1.5274 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2016 -0.6860 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6883 -1.3542 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5335 -2.1957 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4986 -3.5292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6590 -2.6905 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9440 1.8794 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2319 3.1168 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6590 2.2918 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9440 3.5292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6590 3.1168 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 5 1 0 0 5 1 1 0 0 6 1 1 0 0 7 3 1 0 0 8 2 2 0 0 9 4 2 0 0 10 6 2 0 0 11 6 1 0 0 12 16 2 0 0 13 12 1 0 0 14 7 1 0 0 15 7 2 0 0 16 15 1 0 0 17 14 2 0 0 18 13 1 0 0 19 13 1 0 0 20 11 2 0 0 21 11 1 0 0 22 20 1 0 0 23 21 2 0 0 24 23 1 0 0 3 4 1 0 0 24 22 2 0 0 17 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 342.412 > SC-5137 > C18H18N2O3S > 3-Benzenesulfinyl-1-(4-dimethylamino-phenyl)-pyrrolidine-2,5-dione $$$$ CDXL12 24 26 0 0 0 0 0 0 0 0999 V2000 -0.1721 0.0976 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.5816 -0.2380 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1336 0.3751 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7211 1.0896 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0858 0.9180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7531 -1.0450 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6990 1.4701 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.8866 -0.3149 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8866 -1.1399 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6011 -1.5524 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3155 -1.1399 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3155 -0.3149 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6011 0.0976 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0299 -1.5524 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -3.0299 -2.3774 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.7443 -1.1399 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9541 0.2889 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 2.2897 -0.4648 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4390 0.9563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1035 1.7100 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5884 2.3774 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4088 2.2912 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.7443 1.5375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2594 0.8700 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 1 5 1 0 0 2 6 2 0 0 5 7 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 8 13 2 0 0 14 15 1 0 0 14 16 1 0 0 11 14 1 0 0 1 8 1 0 0 17 18 2 0 0 19 20 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 23 24 1 0 0 19 24 2 0 0 17 19 1 0 0 3 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 342.412 > SC-5137 > C18H18N2O3S > 3-Benzenesulfinyl-1-(4-dimethylamino-phenyl)-pyrrolidine-2,5-dione $$$$ CDXL12 25 27 0 0 0 0 0 0 0 0999 V2000 0.3836 0.8387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3730 0.0132 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3413 -0.3995 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3413 1.2515 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1669 -0.2513 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1669 1.0928 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6536 0.4154 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0557 0.0132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3413 -1.2251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0452 0.8387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5899 1.6325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3413 2.0770 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4685 0.4101 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3730 -1.6325 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0452 -1.6325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7489 -0.8281 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7487 -0.9552 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7701 -0.3995 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7701 1.2410 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3838 1.8442 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5899 2.4474 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0557 -2.4474 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7701 -1.2251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4685 0.0132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4685 0.8387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 1 1 0 0 5 2 1 0 0 6 1 1 0 0 7 6 1 0 0 8 10 1 0 0 9 3 1 0 0 10 4 1 0 0 11 1 1 0 0 12 4 2 0 0 13 7 2 0 0 14 9 2 0 0 15 9 1 0 0 16 5 1 0 0 17 5 1 0 0 18 8 2 0 0 19 10 2 0 0 20 11 1 0 0 21 11 1 0 0 22 15 1 0 0 23 15 1 0 0 24 25 2 0 0 25 19 1 0 0 7 5 1 0 0 8 3 1 0 0 18 24 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 342.432 > CP/10V-108 > C20H26N2O3 > 5-Isobutyryl-10a-isopropyl-3,3-dimethyl-10-methylene-10,10a-dihydro-5H-oxazolo[3,2-b]cinnolin-2- one $$$$ CDXL12 25 27 0 0 0 0 0 0 0 0999 V2000 0.3769 0.0027 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3769 0.8414 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3397 -0.4008 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.1731 -0.2521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1731 1.0961 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6509 0.4167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0563 0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3397 1.2553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3397 -1.2288 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0563 0.8414 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5945 1.6375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4790 0.4167 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3716 -1.6375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0563 -1.6375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7538 -0.9582 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7411 -0.8308 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7729 -0.4008 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3397 2.0835 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7729 1.2553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3801 1.8499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5840 2.4551 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0563 -2.4551 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7729 -1.2288 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4790 0.0133 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4790 0.8414 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 2 1 0 0 6 4 1 0 0 7 3 1 0 0 8 2 1 0 0 9 3 1 0 0 10 7 1 0 0 11 2 1 0 0 12 6 2 0 0 13 9 2 0 0 14 9 1 0 0 15 4 1 0 0 16 4 1 0 0 17 7 2 0 0 18 8 1 0 0 19 10 2 0 0 20 11 1 0 0 21 11 1 0 0 22 14 1 0 0 23 14 1 0 0 24 17 1 0 0 25 24 2 0 0 5 6 1 0 0 10 8 1 0 0 19 25 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 344.448 > CP/10V-111 > C20H28N2O3 > 5-Isobutyryl-10a-isopropyl-3,3,10-trimethyl-10,10a-dihydro-5H-oxazolo[3,2-b]cinnolin-2-one $$$$ CDXL12 25 26 0 0 0 0 0 0 0 0999 V2000 -2.1918 1.0273 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1930 0.2000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4782 -0.2128 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4800 1.4401 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7647 1.0310 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7612 0.1979 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0421 -0.2133 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6783 0.2038 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6749 1.0369 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0489 1.4528 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0534 2.2777 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3881 1.4516 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1037 1.0413 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3855 2.2766 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0398 -1.0383 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7532 -1.4527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6758 -1.4489 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4687 -1.0422 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7509 -2.2777 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3939 -0.2067 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1072 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1913 -0.4180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3962 -1.0316 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1930 -1.2451 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.9837 -1.7461 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 12 14 1 0 0 1 2 2 0 0 7 15 1 0 0 5 4 2 0 0 15 16 1 0 0 4 1 1 0 0 15 17 2 0 0 5 10 1 0 0 16 18 1 0 0 6 7 1 0 0 16 19 1 0 0 7 8 1 0 0 8 20 1 0 0 20 23 1 0 0 8 9 1 0 0 20 21 1 0 0 9 10 2 0 0 20 22 1 0 0 5 6 1 0 0 10 11 1 0 0 9 12 1 0 0 2 3 1 0 0 12 13 1 0 0 3 6 2 0 0 23 24 1 0 0 23 25 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 344.448 > SC-1401 > C20H28N2O3 > 2-(1-Isobutyryl-3-isopropyl-4-methyl-1H-cinnolin-2-yl)-2-methyl-propionic acid $$$$ CDXL12 25 26 0 0 0 0 0 0 0 0999 V2000 0.3596 -0.0053 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3596 -0.4178 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3596 0.8303 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3596 1.2428 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3596 -1.2428 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0841 -0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0736 -0.4231 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0736 0.8303 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4495 -2.0043 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3596 2.0678 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0736 -1.2481 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1693 -2.4697 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7875 -0.0106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1529 -0.6240 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1634 -2.3111 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1158 -1.5971 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4866 -1.3116 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7822 -0.4072 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7822 1.2322 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0682 2.4697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3596 2.4697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4961 -0.4231 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7875 0.8144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4961 0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4961 0.8303 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 2 0 0 5 2 1 0 0 6 2 1 0 0 7 1 1 0 0 8 4 1 0 0 9 5 1 0 0 10 4 1 0 0 11 7 2 0 0 12 9 2 0 0 13 7 1 0 0 14 2 1 0 0 15 9 1 0 0 16 5 1 0 0 17 5 1 0 0 18 6 2 0 0 19 8 2 0 0 20 10 1 0 0 21 10 1 0 0 22 13 1 0 0 23 13 1 0 0 24 18 1 0 0 25 19 1 0 0 6 8 1 0 0 24 25 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 345.436 > CP/10V-052 > C19H27N3O3 > 2-(4-Dimethylamino-2-isobutyryl-1-methyl-1,2-dihydro-phthalazin-1-yl)-2-methyl-propionic acid $$$$ CDXL12 21 23 0 0 0 0 0 0 0 0999 V2000 1.4952 0.4285 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4910 -0.3965 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2744 -0.6554 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.7628 0.0096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2812 0.6794 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0688 0.4288 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0676 -0.3984 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7825 -0.8113 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7807 0.8416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6787 -1.3670 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2612 -2.0786 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6458 0.8413 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.5036 -1.3728 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6472 -0.8104 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -1.3601 0.4286 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0747 0.8410 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0747 1.6661 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5036 1.6661 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5036 0.8410 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7892 2.0786 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7892 0.4286 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 10 1 0 0 5 1 1 0 0 10 11 1 0 0 1 2 1 0 0 6 12 1 0 0 10 13 2 0 0 6 7 2 0 0 7 14 1 0 0 2 3 1 0 0 12 15 1 0 0 15 16 1 0 0 7 8 1 0 0 8 2 2 0 0 3 4 1 0 0 1 9 2 0 0 9 6 1 0 0 4 5 1 0 0 16 17 2 0 0 18 19 1 0 0 16 21 1 0 0 17 20 1 0 0 20 18 2 0 0 19 21 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 346.218 > CP-2063 > C17H16BrNO2 > 1-(5-Benzyloxy-6-bromo-2,3-dihydro-indol-1-yl)-ethanone $$$$ CDXL12 26 29 0 0 0 0 0 0 0 0999 V2000 -2.5094 0.1931 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5094 -0.6168 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8060 -1.0482 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1082 -0.6168 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1082 0.1931 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8060 0.6245 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 -1.0482 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 -0.6168 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 0.1931 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 0.6245 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 -1.8581 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 -2.2363 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0548 -1.8581 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0548 -1.0482 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7527 -0.6168 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7527 0.1931 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5094 -1.0482 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1615 -1.6451 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1082 -2.2363 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 -3.0996 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 1.4496 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3629 1.8620 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3629 2.6871 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 3.0996 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0661 2.6871 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0661 1.8620 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 14 15 2 0 0 2 3 1 0 0 15 16 1 0 0 3 4 2 0 0 15 17 1 0 0 4 7 1 0 0 11 18 1 0 0 7 8 1 0 0 11 19 1 0 0 8 9 1 0 0 12 20 2 0 0 9 10 2 0 0 5 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 7 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 8 14 1 0 0 10 21 1 0 0 1 2 2 0 0 21 22 2 0 0 22 23 1 0 0 23 24 2 0 0 24 25 1 0 0 25 26 2 0 0 21 26 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 M END > 346.422 > CP/10V-055 > C22H22N2O2 > 1-Isopropylidene-4,4-dimethyl-9-phenyl-2-oxa-4a,10a-diaza-phenanthren-3-one $$$$ CDXL12 23 24 0 0 0 0 0 0 0 0999 V2000 -0.3916 0.5387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3505 -1.5502 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3257 -0.6981 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.3916 1.9652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3916 -0.2830 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3505 -1.9844 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4054 0.3244 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8040 1.2533 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0760 -1.9377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1860 0.3244 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0069 1.0390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0760 -1.5968 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0320 -0.2720 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.5983 1.0390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1062 -2.7622 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1008 -0.7723 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1173 0.7366 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7769 -1.5007 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7769 -2.0284 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1773 2.7622 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1531 2.2840 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5026 -1.8937 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5026 -1.6409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 5 1 0 0 4 1 1 0 0 5 1 1 0 0 6 2 1 0 0 7 1 1 0 0 8 4 1 0 0 9 2 1 0 0 10 1 1 0 0 11 7 1 0 0 12 6 1 0 0 13 3 2 0 0 14 10 1 0 0 15 9 2 0 0 16 12 2 0 0 17 7 1 0 0 18 9 1 0 0 19 12 1 0 0 20 4 1 0 0 21 4 1 0 0 22 18 1 0 0 23 19 1 0 0 14 8 1 0 0 11 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 M END > 346.439 > SC-5110 > C16H26O6S > 2-(2-Hydroxy-7,7-dimethyl-bicyclo[2.2.1]hept-1-ylmethanesulfinyl)-succinic acid dimethyl ester $$$$ CDXL12 23 24 0 0 0 0 0 0 0 0999 V2000 0.4413 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4413 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1558 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8703 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2732 1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1558 1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8703 0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5847 -0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2732 -0.6187 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.2732 -1.4437 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9877 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7021 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7021 -1.4437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4166 -1.8563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1310 -1.4437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1310 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4166 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5847 -0.7408 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2992 -0.3283 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5847 0.0842 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9877 -1.8563 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1558 1.8563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2992 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 1 5 2 0 0 1 6 1 0 0 4 7 2 0 0 4 8 1 0 0 9 10 2 0 0 9 11 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 12 17 1 0 0 12 18 1 0 0 15 18 1 0 0 18 19 1 0 0 18 20 1 0 0 13 21 1 0 0 11 12 1 0 0 2 9 1 0 0 6 22 1 0 0 8 23 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 M END > 346.439 > SC-5110 > C16H26O6S > 2-(2-Hydroxy-7,7-dimethyl-bicyclo[2.2.1]hept-1-ylmethanesulfinyl)-succinic acid dimethyl ester $$$$ CDXL12 19 19 0 0 0 0 0 0 0 0999 V2000 -2.5326 0.4131 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5326 -0.4762 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8113 -0.8667 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0901 -0.4762 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0901 0.4131 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8113 0.8037 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3633 0.8037 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4176 0.4131 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.1061 0.8676 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8440 0.4985 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5326 0.9530 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4833 1.7766 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7455 2.1456 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0568 1.6911 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3633 -0.8667 0.0000 Pd 0 2 0 0 0 0 0 2 0 0 0 0 0.4255 -2.0583 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3128 -1.6902 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0008 -2.1456 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3245 -0.4113 0.0000 O 0 6 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 5 7 1 0 0 1 2 2 0 0 7 8 2 0 0 8 9 1 0 0 4 15 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 15 17 1 0 0 16 17 1 0 0 17 18 2 0 0 M CHG 2 15 2 19 -2 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 346.677 > CP/5V-028 > C14H12N2O2Pd > (Diphenyl-diazine) palladium (II) acetate $$$$ CDXL12 26 29 0 0 0 0 0 0 0 0999 V2000 -0.6167 0.1989 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0957 0.6151 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7116 0.0661 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3799 -0.6893 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4410 -0.6071 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3302 1.4340 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6143 1.8487 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1007 1.4361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3318 0.6111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1601 -1.4889 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1740 -0.9034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6149 2.6737 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0992 3.0868 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3297 3.0856 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7453 -2.0778 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5261 -2.8767 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2770 -3.0868 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8606 -2.4917 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6383 -1.6951 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7554 -0.3200 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5489 -0.5336 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7612 -1.3292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1738 -1.9110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3825 -1.6944 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0467 0.1999 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.7612 0.6124 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 1 1 0 0 6 7 2 0 0 7 8 1 0 0 8 2 2 0 0 1 9 2 0 0 9 6 1 0 0 4 10 1 0 0 4 11 1 0 0 7 12 1 0 0 9 25 1 0 0 12 13 2 0 0 12 14 1 0 0 10 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 10 1 0 0 11 20 2 0 0 20 21 1 0 0 21 22 2 0 0 22 23 1 0 0 23 24 2 0 0 24 11 1 0 0 1 2 1 0 0 25 26 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 M END > 348.349 > 3-099 > C21H16O5 > 7-Methoxy-2,2-diphenyl-benzo[1,3]dioxole-5-carboxylic acid $$$$ CDXL12 27 30 0 0 0 0 0 0 0 0999 V2000 -3.2353 0.6075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2353 -0.2042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5311 -0.6342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8323 -0.2042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8323 0.6075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5311 1.0428 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0744 -0.6342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3702 -0.2042 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3702 0.6075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0744 1.0428 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3339 -0.6342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3339 -1.4459 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0919 -0.2042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8063 -0.6168 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8063 -1.4418 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2353 -1.4418 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2353 -0.6168 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5209 -1.8542 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5209 -0.2042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0919 0.6208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8063 1.0333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0919 2.2709 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3775 1.8583 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8063 1.8583 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3775 1.0333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0744 -1.4459 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0744 -2.2709 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 13 20 1 0 0 13 14 1 0 0 9 10 2 0 0 5 10 1 0 0 4 5 1 0 0 8 11 1 0 0 11 13 1 0 0 7 26 1 0 0 5 6 2 0 0 11 12 2 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 14 15 2 0 0 16 17 1 0 0 14 19 1 0 0 15 18 1 0 0 18 16 2 0 0 17 19 2 0 0 20 21 2 0 0 22 23 1 0 0 20 25 1 0 0 21 24 1 0 0 24 22 2 0 0 23 25 2 0 0 26 27 3 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 M END > 350.413 > CP/8V-064 > C24H18N2O > 2-Diphenylacetyl-1,2-dihydro-isoquinoline-1-carbonitrile $$$$ CDXL12 26 29 0 0 0 0 0 0 0 0999 V2000 -2.7412 1.9698 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7412 1.1052 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0385 0.7268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3900 1.1052 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3900 1.9698 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0385 2.4022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3900 -0.4623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6875 0.2945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0385 -0.1380 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7412 -0.5163 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7412 -1.3270 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0385 -1.8133 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3900 -1.3270 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0389 -0.3541 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6097 0.0782 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5016 0.8889 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3632 0.9970 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3632 1.8617 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3123 -0.3541 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3123 -1.1791 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0267 0.0584 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.7412 -0.3541 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0389 -1.1648 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7534 -1.5773 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6756 -1.5773 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6756 -2.4022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 7 13 2 0 0 7 9 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 8 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 1 0 0 8 17 1 0 0 4 5 1 0 0 17 18 1 0 0 14 23 1 0 0 15 19 1 0 0 5 6 2 0 0 1 6 1 0 0 4 8 1 0 0 7 8 1 0 0 19 20 2 0 0 19 21 1 0 0 21 22 1 0 0 23 24 2 0 0 23 25 1 0 0 25 26 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 M END > 351.353 > CP/7V-013 > C20H17NO5 > spiro[dimethyl (2-Methyl-isoxazole-4,5-dicarboxylate)-3,9'-fluorene] $$$$ CDXL12 26 28 0 0 0 0 0 0 0 0999 V2000 -2.1424 0.2606 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1424 -0.6124 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4354 -0.9874 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6803 -0.6124 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6803 0.2606 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4354 0.6355 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6801 0.2606 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6801 -0.5536 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4407 -0.9874 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1424 -0.5536 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1424 0.2606 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4407 0.6943 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0267 0.6355 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0267 -0.9874 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0267 -1.8603 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7337 -2.2354 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7285 -2.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4354 -1.8603 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7285 -3.1085 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0267 1.5085 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7285 1.8835 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4070 2.2155 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8408 1.7281 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4241 1.1447 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0543 2.5250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4710 3.1085 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 13 20 1 0 0 20 23 1 0 0 8 9 1 0 0 20 21 1 0 0 9 10 2 0 0 20 22 1 0 0 10 11 1 0 0 11 12 2 0 0 7 12 1 0 0 1 6 1 0 0 5 13 1 0 0 7 13 1 0 0 4 14 1 0 0 8 14 1 0 0 1 2 2 0 0 14 15 1 0 0 2 3 1 0 0 15 16 2 0 0 3 4 2 0 0 15 17 1 0 0 4 5 1 0 0 17 18 1 0 0 5 6 2 0 0 17 19 1 0 0 7 8 2 0 0 23 24 2 0 0 23 25 1 0 0 25 26 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 M END > 351.439 > CP/4V-025 > C22H25NO3 > 2-(10-Isobutyryl-9,10-dihydro-acridin-9-yl)-2-methyl-propionic acid methyl ester $$$$ CDXL12 26 28 0 0 0 0 0 0 0 0999 V2000 -2.8635 0.9450 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8635 0.1381 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1574 -0.2972 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4566 0.1381 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4566 0.9450 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1574 1.3803 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6975 -0.2972 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0086 0.1381 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0086 0.9450 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6975 1.3803 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7093 1.3803 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7093 2.1927 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0086 2.5695 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6975 2.1927 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7093 -0.2972 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4397 -1.0938 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2642 -0.9291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6975 -1.1095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2920 -1.7041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9982 -1.3271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2920 -2.5695 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0086 -1.5448 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4375 0.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4907 0.8859 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1239 -0.3952 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8635 -0.0297 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 9 10 2 0 0 19 21 1 0 0 5 10 1 0 0 18 22 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 9 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 10 14 1 0 0 1 2 2 0 0 8 15 1 0 0 15 23 1 0 0 2 3 1 0 0 15 16 1 0 0 3 4 2 0 0 15 17 1 0 0 4 7 1 0 0 7 18 1 0 0 7 8 1 0 0 18 19 1 0 0 8 9 1 0 0 19 20 1 0 0 23 24 2 0 0 23 25 1 0 0 25 26 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 M END > 351.439 > CP/8V-056 > C22H25NO3 > 2-(5-Isobutyryl-5,6-dihydro-phenanthridin-6-yl)-2-methyl-propionic acid methyl ester $$$$ CDXL12 26 28 0 0 0 0 0 0 0 0999 V2000 0.2309 0.3287 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.2559 0.9985 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0187 -0.4576 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0130 0.5866 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2267 1.6600 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0048 1.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8300 -0.6241 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0796 -1.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0796 0.9902 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5305 -1.0609 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7245 0.1747 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5222 -2.0220 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.8826 -1.5851 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7245 1.8265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4389 2.4588 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3599 2.2467 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4401 1.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4401 0.5866 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7245 -0.6490 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2808 -1.8472 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3293 -0.8862 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4401 -0.9735 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1323 -2.3715 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8867 -1.4936 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8300 -2.4588 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6371 -2.2841 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 2 1 0 0 6 4 2 0 0 7 3 1 0 0 8 7 1 0 0 9 2 2 0 0 10 3 1 0 0 11 4 1 0 0 12 8 2 0 0 13 8 1 0 0 14 6 1 0 0 15 5 1 0 0 16 5 1 0 0 17 18 1 0 0 18 11 2 0 0 19 11 1 0 0 20 10 2 0 0 21 10 1 0 0 22 13 1 0 0 23 13 1 0 0 24 21 2 0 0 25 20 1 0 0 26 24 1 0 0 5 6 1 0 0 17 14 2 0 0 26 25 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 M END > 351.439 > CP/9V-052 > C22H25NO3 > Isobutyric acid phenyl-(3,3,7-trimethyl-2-oxo-2,3-dihydro-indol-1-yl)-methyl ester $$$$ CDXL12 22 22 0 0 0 0 0 0 0 0999 V2000 -1.4171 1.3352 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1197 0.9029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1197 0.0922 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4171 -0.3403 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.0922 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.9029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0422 -0.3403 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.8764 -0.3403 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.7448 0.0922 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7448 0.9029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8764 1.3352 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0422 -1.1510 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.7828 -1.1510 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0422 -1.9760 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8671 -1.1510 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2796 -0.4366 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4475 1.3352 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8764 1.3352 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1620 0.9227 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1935 1.5244 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1623 1.9760 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6147 1.3588 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 7 9 1 0 0 3 4 2 0 0 9 10 1 0 0 10 20 1 0 0 10 17 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 5 7 1 0 0 1 2 2 0 0 3 8 1 0 0 2 11 1 0 0 7 12 1 0 0 12 13 2 0 0 12 14 2 0 0 12 15 1 0 0 15 16 1 0 0 17 19 1 0 0 18 19 1 0 0 20 22 1 0 0 21 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 351.846 > CP-1211 > C14H22ClNO5S > (3-Chloro-4-methyl-phenyl)-(2,2-diethoxy-ethyl)-sulfamic acid methyl ester $$$$ CDXL12 26 27 0 0 0 0 0 0 0 0999 V2000 -0.8224 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0027 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4152 -0.7112 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4152 0.7165 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2402 0.7165 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0027 1.4277 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0027 -1.4277 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2402 -0.7112 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6474 -1.4277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6474 1.4277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4724 1.4277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2402 2.1387 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2402 -2.1388 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4724 -1.4277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2349 0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8224 1.4289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0599 2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4724 1.4289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2349 2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0599 0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2349 -0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0599 -0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0599 -2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2349 -2.1434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4724 -1.4289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8224 -1.4289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 15 1 0 0 5 10 1 0 0 10 11 1 0 0 4 5 1 0 0 10 12 2 0 0 2 3 1 0 0 9 13 2 0 0 4 6 2 0 0 9 14 1 0 0 1 2 2 0 0 3 7 2 0 0 2 4 1 0 0 3 8 1 0 0 1 21 1 0 0 8 9 1 0 0 15 16 2 0 0 17 18 1 0 0 15 20 1 0 0 16 19 1 0 0 19 17 2 0 0 18 20 2 0 0 21 22 2 0 0 23 24 1 0 0 21 26 1 0 0 22 25 1 0 0 25 23 2 0 0 24 26 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 M END > 352.337 > CP/1V-023 > C20H16O6 > Diethanoyl (2-Benzhydrylidene-malonate) $$$$ CDXL12 25 27 0 0 0 0 0 0 0 0999 V2000 -1.4350 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7332 -0.8465 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0166 -0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7182 -0.8465 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.4198 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1751 -0.8465 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8767 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8767 0.3962 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1751 0.8246 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4198 0.3962 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5785 0.8246 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1289 -1.4356 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3127 -1.4356 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4350 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7205 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7205 1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4350 2.0624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1494 1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1494 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1494 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8640 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5785 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5785 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8640 -2.0624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1494 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 5 10 1 0 0 8 11 1 0 0 4 5 1 0 0 4 12 2 0 0 1 2 1 0 0 4 13 2 0 0 1 20 1 0 0 2 3 1 0 0 1 14 1 0 0 3 4 1 0 0 5 6 2 0 0 6 7 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 14 19 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 23 24 1 0 0 24 25 2 0 0 20 25 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 352.447 > CP/3V-004 > C21H20O3S > Toluene-4-sulfonic acid 2,2-diphenyl-ethyl ester $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -0.2083 0.3842 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2094 -0.4431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5053 -0.8558 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5035 0.7969 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9227 0.7964 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.9229 1.6213 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6374 2.0336 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2087 2.0339 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.3517 1.6210 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0503 2.0912 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9927 0.8477 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0670 1.3133 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2188 0.3878 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2190 -0.4385 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0049 -0.6936 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4906 -0.0249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0045 0.6434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2601 -1.4780 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7083 -2.0912 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0670 -1.6493 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9241 -0.8549 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1 5 1 0 0 9 10 1 0 0 9 11 1 0 0 9 12 1 0 0 13 14 1 0 0 2 3 1 0 0 5 6 1 0 0 3 14 2 0 0 6 7 1 0 0 1 2 2 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 17 13 1 0 0 6 8 2 0 0 15 18 1 0 0 13 4 2 0 0 18 19 1 0 0 7 9 1 0 0 18 20 2 0 0 4 1 1 0 0 2 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 354.239 > CP-2060 > C16H20BrNO3 > (1-Acetyl-6-bromo-indan-5-yl)-carbamic acid tert-butyl ester $$$$ CDXL12 26 28 0 0 0 0 0 0 0 0999 V2000 -2.1695 1.5661 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1695 0.7565 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4662 0.3250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7684 0.7565 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7684 1.5661 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4662 1.9976 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0120 0.3250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6912 1.5661 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0120 1.9976 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0120 -0.4847 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6912 -0.9163 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6912 -1.7260 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3890 -2.1574 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0922 -1.7260 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0922 -0.9163 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3890 -0.4847 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7662 0.1599 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.5630 0.3734 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6912 0.7565 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 1.4056 0.3440 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9019 -1.9443 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.4853 -1.3609 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7662 2.1574 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.5621 1.9404 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8486 -0.4847 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.5630 -0.8971 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 11 16 1 0 0 15 25 1 0 0 14 21 1 0 0 1 23 1 0 0 2 17 1 0 0 4 7 1 0 0 7 19 2 0 0 19 8 1 0 0 8 9 2 0 0 5 9 1 0 0 3 4 2 0 0 7 10 1 0 0 4 5 1 0 0 10 11 1 0 0 5 6 2 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 17 18 1 0 0 19 20 1 0 0 21 22 1 0 0 23 24 1 0 0 25 26 1 0 0 M CHG 1 19 1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 M END > 354.419 > CP/7V-024 > C21H24NO4+ $$$$ CDXL12 27 30 0 0 0 0 0 0 0 0999 V2000 -2.4333 1.3113 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4347 0.4804 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7161 0.0686 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9952 0.4810 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9989 1.3161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7184 1.7230 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2841 1.7334 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1579 1.7334 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7263 -0.7559 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2841 0.0720 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1970 -0.7436 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6056 -0.9126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0146 -0.2015 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4646 0.4070 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0139 -1.6266 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7290 -0.6141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7290 -1.4390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1579 -1.4390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1579 -0.6141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4435 -1.8516 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4435 -0.2015 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5331 0.4401 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3481 0.3118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5704 1.7234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7554 1.8516 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8668 0.9534 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2369 1.2101 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 8 1 0 0 3 9 1 0 0 4 5 1 0 0 4 10 1 0 0 10 11 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 10 2 0 0 13 16 1 0 0 13 22 1 0 0 5 7 1 0 0 12 15 2 0 0 3 4 2 0 0 16 17 2 0 0 18 19 1 0 0 16 21 1 0 0 17 20 1 0 0 20 18 2 0 0 19 21 2 0 0 22 23 2 0 0 24 25 1 0 0 22 27 1 0 0 23 26 1 0 0 26 24 2 0 0 25 27 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 M END > 355.429 > CP/6V-015 > C24H21NO2 > 4,4-Diphenyl-2-(2,4,6-trimethyl-phenyl)-4H-oxazol-5-one $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -2.1417 -0.2094 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1429 -1.0368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4282 -1.4496 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7116 -1.0363 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.2058 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4299 0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0034 -1.4477 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8577 -1.4487 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -0.0017 0.2094 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7143 -0.2004 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8563 0.2029 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 0.2121 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1432 -0.2004 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8577 1.0371 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1432 1.4496 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8577 0.2121 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 1.0371 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 8 1 0 0 4 5 1 0 0 9 10 1 0 0 10 12 1 0 0 2 3 1 0 0 1 11 1 0 0 5 6 2 0 0 6 1 1 0 0 5 9 1 0 0 1 2 2 0 0 4 7 1 0 0 3 4 2 0 0 12 13 2 0 0 14 15 1 0 0 12 17 1 0 0 13 16 1 0 0 16 14 2 0 0 15 17 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 356.052 > CP-2085 > C14H12Br2O > (3,4-dibromo-6-methyl-phenol)-benzyl ether $$$$ CDXL12 28 30 0 0 0 0 0 0 0 0999 V2000 0.1842 0.2393 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1842 -0.5858 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5307 -0.9983 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5307 0.6517 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2485 0.2393 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2485 -0.5858 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0269 1.4520 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9680 0.4950 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2238 1.2787 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.9680 -0.8416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5795 0.8361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5307 -1.8233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4493 -0.1733 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2826 2.2358 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.9608 -0.9983 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1842 -2.2358 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9608 0.6517 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2695 1.0588 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3881 1.0065 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8353 1.6226 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3238 0.0523 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9608 -1.8233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6758 -0.5858 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6758 -2.2358 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3881 -0.9983 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3881 -1.8233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2485 -1.4108 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 0.2695 -1.4080 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 1 1 0 0 5 4 1 0 0 6 5 1 0 0 7 9 1 0 0 8 1 1 0 0 9 8 1 0 0 10 2 1 0 0 11 7 1 0 0 3 12 1 6 0 13 8 1 0 0 14 7 2 0 0 15 6 1 0 0 16 12 2 0 0 5 17 1 6 0 1 18 1 1 0 19 11 1 0 0 20 11 1 0 0 21 11 1 0 0 22 15 1 0 0 23 15 2 0 0 24 22 2 0 0 25 23 1 0 0 26 25 2 0 0 6 27 1 6 0 2 28 1 6 0 10 13 1 0 0 6 3 1 0 0 26 24 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 M END > 356.498 > SC-5134 > C23H32O3 > 2,2-Dimethyl-propionic acid 6-hydroxy-7a-methyl-5-phenyl-4-vinyl-octahydro-inden-1-yl ester $$$$ CDXL12 26 28 0 0 0 0 0 0 0 0999 V2000 2.0299 1.4508 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5820 0.8377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1340 0.2246 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2849 2.2354 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2230 1.2792 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.3271 0.0530 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3889 1.0092 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9680 0.4946 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4529 -0.1729 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9680 -0.8403 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1834 -0.5854 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5311 -0.9979 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2455 -0.5854 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2455 0.2396 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5311 0.6521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1834 0.2396 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5311 -1.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2455 -2.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9600 -0.9979 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9600 -1.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6745 -2.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3889 -1.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3889 -0.9979 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6745 -0.5854 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2697 1.0601 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9600 0.6521 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 1 4 2 0 0 1 5 1 0 0 2 6 1 0 0 2 7 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 15 16 1 0 0 8 16 1 0 0 11 16 1 0 0 17 18 2 0 0 12 17 1 0 0 19 20 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 23 24 1 0 0 19 24 2 0 0 13 19 1 0 0 16 25 1 0 0 14 26 1 0 0 5 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 M END > 356.498 > SC-5134 > C23H32O3 > 2,2-Dimethyl-propionic acid 6-hydroxy-7a-methyl-5-phenyl-4-vinyl-octahydro-inden-1-yl ester $$$$ TBU TBU CDXL12 26 27 0 0 0 0 0 0 0 0999 V2000 -1.0703 0.1785 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0714 -0.6489 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3566 -1.0617 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3598 -0.6484 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3570 0.1821 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3584 0.5913 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0750 -1.0598 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 -1.0608 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 1.0699 0.5973 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7858 0.1875 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7847 0.5908 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.7849 1.4158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4995 1.8281 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0707 1.8284 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.2139 1.4155 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.9125 1.8857 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8549 0.6421 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.9292 1.1078 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5003 -0.6477 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7868 -1.8857 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5003 0.6000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2148 0.1875 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9292 1.4250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2148 1.8375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9292 0.6000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5003 1.4250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 6 1 1 0 0 12 13 1 0 0 5 9 1 0 0 12 14 2 0 0 1 2 2 0 0 13 15 1 0 0 4 7 1 0 0 3 4 2 0 0 2 8 1 0 0 15 16 1 0 0 15 17 1 0 0 15 18 1 0 0 8 19 1 0 0 4 5 1 0 0 8 20 1 0 0 9 10 1 0 0 10 21 1 0 0 2 3 1 0 0 1 11 1 0 0 5 6 2 0 0 11 12 1 0 0 21 22 2 0 0 23 24 1 0 0 21 26 1 0 0 22 25 1 0 0 25 23 2 0 0 24 26 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 M END > 357.209 > CP-2084B > C19H24BNO5 > (5-Benzyloxy-4-methyl-phenyl-2-boronic acid)-carbamic acid tert-butyl ester $$$$ CDXL12 26 26 0 0 0 0 0 0 0 0999 V2000 -2.9142 0.4073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9156 -0.4212 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1992 -0.8315 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4861 -0.4206 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4897 0.4119 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2015 0.8230 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2095 1.6530 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -3.6364 -0.8228 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -4.3509 -0.4103 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -3.6364 -1.6477 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7773 -0.8281 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -0.0628 -0.4156 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -0.7773 -1.6530 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7623 -0.2717 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7623 -1.1395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4704 -1.5229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1785 -1.1395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1785 -0.2717 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4704 0.1064 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4704 0.9796 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8813 0.1064 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.6427 -0.2717 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.3509 0.1064 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.6427 -1.1395 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8741 1.5227 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0667 1.5227 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 4 11 1 0 0 2 8 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 8 9 1 0 0 8 10 2 0 0 11 12 1 0 0 11 13 2 0 0 17 18 1 0 0 20 25 1 0 0 18 19 2 0 0 20 26 1 0 0 14 19 1 0 0 19 20 1 0 0 18 21 1 0 0 14 15 2 0 0 21 22 1 0 0 15 16 1 0 0 22 23 1 0 0 16 17 2 0 0 22 24 2 0 0 M CHG 5 7 -1 8 1 9 -1 11 1 12 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 M END > 359.354 > CP/5V-012 > C18H19N2O6- > Dimethyl-[2-(2-oxo-propyl)-phenyl]-ammonium; 3,5-dinitro-phenolate $$$$ CDXL12 27 29 0 0 0 0 0 0 0 0999 V2000 -2.6161 0.6669 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6161 -0.1750 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9303 -0.5440 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2494 -0.1750 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2494 0.6669 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9303 1.0358 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3022 1.0878 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5115 1.0878 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9303 -1.3859 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5115 -0.5440 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5115 -1.3859 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1745 -0.1750 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.8606 -0.5440 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6745 -0.6791 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9645 -1.4516 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7783 -1.5867 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3022 -0.9494 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0124 -0.1770 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1984 -0.0419 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1271 0.2367 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9367 0.3962 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2032 1.1770 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6604 1.7983 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8509 1.6388 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5842 0.8580 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8606 -1.3859 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5752 -1.7983 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 6 1 0 0 12 13 1 0 0 13 20 1 0 0 13 26 1 0 0 13 14 1 0 0 1 7 1 0 0 1 2 2 0 0 5 8 1 0 0 2 3 1 0 0 3 9 1 0 0 3 4 2 0 0 4 10 1 0 0 4 5 1 0 0 10 11 2 0 0 5 6 2 0 0 10 12 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 14 19 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 23 24 1 0 0 24 25 2 0 0 20 25 1 0 0 26 27 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 M END > 359.461 > CP/6V-018 > C24H25NO2 > N-(2-Hydroxy-1,1-diphenyl-ethyl)-2,4,6-trimethyl-benzamide $$$$ CDXL12 26 28 0 0 0 0 0 0 0 0999 V2000 -0.1101 0.3221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8252 -0.9207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1101 -0.5092 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5360 -0.5092 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8252 0.7337 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.5360 0.3221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2551 -0.9207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2118 0.3221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2551 0.7337 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9660 -0.5092 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6233 1.0330 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4464 1.0330 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9660 0.3221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8579 0.3221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6233 -0.3970 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4464 -0.3970 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7129 -0.4344 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.2551 -1.7438 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4094 -1.6358 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4071 -1.4986 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1019 1.1120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1725 -1.2824 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8579 1.7438 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.6810 0.7337 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.6810 0.3221 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2949 -1.0205 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 1 1 0 0 4 6 2 0 0 5 1 1 0 0 6 5 1 0 0 7 4 1 0 0 8 1 1 0 0 9 6 1 0 0 10 13 1 0 0 11 8 1 0 0 12 11 2 0 0 13 9 2 0 0 14 16 2 0 0 15 8 2 0 0 16 15 1 0 0 17 3 1 0 0 18 7 1 0 0 19 2 1 0 0 20 2 1 0 0 21 1 1 0 0 22 3 1 0 0 23 12 1 0 0 24 13 1 0 0 25 14 1 0 0 26 17 1 0 0 2 4 1 0 0 12 14 1 0 0 7 10 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 M END > 360.401 > SC-4009 > C20H24O6 > PentaMethyl Catechin $$$$ CDXL12 27 30 0 0 0 0 0 0 0 0999 V2000 -2.4960 0.2036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4976 -0.6215 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7784 -1.0304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7807 0.6178 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.2083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0731 -0.6236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3586 0.2058 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3587 0.6207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3570 -0.6208 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3615 -1.0270 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3660 -1.8518 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3511 -2.2734 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0643 -1.8566 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0709 -1.0290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3452 -3.0956 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7856 -0.6233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4976 -1.0343 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7835 0.1989 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0731 0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7809 -2.5652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1893 -1.8438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3587 1.4457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3558 1.8581 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3587 3.0956 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0732 2.6831 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3558 2.6831 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0732 1.8581 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 8 1 0 0 14 16 2 0 0 6 10 1 0 0 16 17 1 0 0 9 7 1 0 0 16 18 1 0 0 7 8 2 0 0 7 19 1 0 0 8 22 1 0 0 9 10 1 0 0 11 20 1 0 0 5 4 2 0 0 11 21 1 0 0 4 1 1 0 0 5 6 1 0 0 2 3 1 0 0 3 6 2 0 0 9 14 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 1 2 2 0 0 12 15 2 0 0 22 23 2 0 0 24 25 1 0 0 22 27 1 0 0 23 26 1 0 0 26 24 2 0 0 25 27 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 M END > 360.449 > CP/10V-103 > C23H24N2O2 > 1-Isopropylidene-4,4,10-trimethyl-9-phenyl-2-oxa-4a,10a-diaza-phenanthren-3-one $$$$ CDXL12 27 30 0 0 0 0 0 0 0 0999 V2000 -2.1103 1.5079 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1103 0.6971 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4070 0.2621 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7034 0.6971 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7034 1.5079 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4070 1.9375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2405 -0.5488 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3758 -0.6025 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0536 0.1548 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6218 -1.2522 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2405 -1.9501 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3758 -1.9501 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.2522 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6497 -0.2749 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2459 0.2621 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9183 1.0193 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1075 0.9657 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.1103 0.2621 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1075 1.7764 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8108 2.2113 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5961 2.2113 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3532 -0.7099 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3532 -1.5348 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0676 -1.1224 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0676 -0.2973 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6659 -1.3865 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6659 -2.2113 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 3 7 1 0 0 9 14 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 9 17 1 0 0 7 8 1 0 0 15 18 2 0 0 14 22 1 0 0 14 26 1 0 0 8 9 1 0 0 17 19 1 0 0 4 9 1 0 0 19 20 1 0 0 3 4 2 0 0 19 21 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 7 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 8 13 2 0 0 1 2 2 0 0 2 3 1 0 0 22 23 1 0 0 22 24 1 0 0 22 25 1 0 0 26 27 3 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 M END > 360.449 > CP/5V-032 > C23H24N2O2 > spiro[4-tert-Butyl-2-isopropyl-5-oxo-isoxazolidine-4-carbonitrile-3,9'-fluorene] $$$$ CDXL12 26 28 0 0 0 0 0 0 0 0999 V2000 -2.4758 0.7226 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4773 -0.1018 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7589 -0.5104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7612 1.1363 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0528 0.7273 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0543 -0.1044 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3385 -0.5161 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3354 1.1421 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3808 0.7246 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3766 -0.1047 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.1636 -0.3612 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6559 0.3063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1703 0.9784 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3397 -1.3376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0532 -1.7498 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3723 -1.7519 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7597 -1.3353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0544 -2.5712 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4773 0.3021 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5892 1.5229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3837 1.7425 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5892 2.3443 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0698 1.8568 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7517 1.8568 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -1.5767 1.8568 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -0.3392 2.5712 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 15 17 1 0 0 7 10 1 0 0 15 18 1 0 0 9 8 1 0 0 12 19 2 0 0 9 10 1 0 0 9 20 1 0 0 5 4 2 0 0 20 21 1 0 0 4 1 1 0 0 20 22 1 0 0 5 6 1 0 0 8 23 1 0 0 8 24 1 0 0 2 3 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 9 1 0 0 3 6 2 0 0 7 14 1 0 0 1 2 2 0 0 14 15 1 0 0 5 8 1 0 0 14 16 2 0 0 6 7 1 0 0 24 25 1 0 0 24 26 2 0 0 M CHG 2 24 1 25 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 M END > 361.392 > CP/10V-117 > C18H23N3O5 > 5-Isobutyryl-10a-isopropyl-10-methyl-10-nitro-10,10a-dihydro-5H-oxazolo[3,2-b]cinnolin-2-one $$$$ CDXL12 27 29 0 0 0 0 0 0 0 0999 V2000 -1.7067 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4553 -0.7699 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8874 -1.4728 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6997 -1.4728 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1318 -0.7699 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6997 -0.0671 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8874 -0.0671 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8943 -0.0000 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3698 -0.7699 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.1192 -0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9442 -0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3567 -1.4290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9442 -2.1435 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1192 -2.1435 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7067 -1.4290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1192 0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7067 1.4290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1192 2.1435 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9442 2.1435 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3567 1.4290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9442 0.7145 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4553 0.6934 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 0.8678 1.4079 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3698 0.6934 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 2.9441 -0.7699 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 3.3567 -1.4844 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.3567 -0.0556 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 6 7 2 0 0 2 7 1 0 0 5 25 1 0 0 7 22 1 0 0 16 1 1 0 0 2 9 1 0 0 8 9 1 0 0 1 10 1 0 0 1 8 2 0 0 2 3 2 0 0 3 4 1 0 0 4 5 2 0 0 5 6 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 10 11 2 0 0 11 12 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 16 21 1 0 0 22 23 2 0 0 22 24 1 0 0 25 26 2 0 0 25 27 1 0 0 M CHG 4 22 1 24 -1 25 1 27 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 M END > 362.339 > CP/7V-022 > C19H14N4O4 > N-Benzhydrylidene-N'-(2,4-dinitro-phenyl)-hydrazine $$$$ CDXL12 27 30 0 0 0 0 0 0 0 0999 V2000 1.1401 -0.9191 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7246 -0.3329 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5224 -0.5465 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7369 -1.3459 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1473 -1.9313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3518 -1.7148 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1233 0.6121 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7100 0.0295 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3372 -0.7084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4798 -0.5821 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6119 0.2340 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1214 1.4391 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3066 0.6134 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3037 1.4427 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5893 1.8512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5869 2.6750 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1283 -1.5025 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1277 3.0847 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 -2.0793 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5060 -2.8727 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2870 -3.0895 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8714 -2.5067 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6600 -1.7154 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0225 0.2035 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.7369 0.6160 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3000 3.0895 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.0144 2.6770 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 7 1 0 0 12 7 2 0 0 11 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 12 1 0 0 15 16 1 0 0 13 24 1 0 0 9 1 1 0 0 9 17 1 0 0 16 18 2 0 0 16 26 1 0 0 17 19 2 0 0 19 20 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 23 17 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 24 25 1 0 0 26 27 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 M END > 362.375 > 102706-14-9 > 3-097 > C22H18O5 > 7-Methoxy-2,2-diphenyl-benzo[1,3]dioxole-5-carboxylic acid methyl ester $$$$ CDXL12 26 27 0 0 0 0 0 0 0 0999 V2000 -2.1410 -0.1039 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1422 -0.9314 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4274 -1.3442 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7109 -0.9308 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7138 -0.1004 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4292 0.3089 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0009 0.3148 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7151 -0.0950 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8556 0.3083 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.8558 1.1333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2307 1.4908 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8486 2.5700 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.4736 2.2120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.4796 1.4898 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7183 -0.9200 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4328 -1.3325 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0038 -1.3325 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4328 -2.1575 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1472 -2.5700 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4281 0.3202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1426 -0.0923 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4281 1.1452 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8570 0.3202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5715 -0.0923 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8570 -1.3433 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.5715 -0.9308 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 13 14 1 0 0 14 10 1 0 0 11 12 1 0 0 5 7 1 0 0 3 4 2 0 0 7 8 2 0 0 8 20 1 0 0 8 15 1 0 0 2 25 1 0 0 1 9 1 0 0 4 5 1 0 0 9 10 1 0 0 10 11 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 12 13 1 0 0 15 16 1 0 0 15 17 2 0 0 16 18 1 0 0 18 19 1 0 0 20 21 1 0 0 20 22 2 0 0 21 23 1 0 0 23 24 1 0 0 25 26 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 M END > 362.417 > SC-1207 > C20H26O6 > 2-(3-Cyclopentyloxy-4-methoxy-benzylidene)-malonic acid diethyl ester $$$$ CDXL12 26 27 0 0 0 0 0 0 0 0999 V2000 -0.7896 -0.8277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0870 -1.2600 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6695 -0.8277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6695 -0.0171 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0870 0.4153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7896 -0.0171 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4920 0.4153 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3721 0.4153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0746 -0.0171 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2487 0.8476 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4648 1.6582 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2754 1.6582 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5457 0.8476 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8972 0.3071 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0746 -0.8277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3601 -1.2402 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.7890 -1.2402 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.5035 -2.4777 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7890 -2.0652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8312 0.4153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5457 0.0029 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8312 1.2403 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1167 2.4777 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1167 1.6527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4920 -1.2600 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.2066 -0.8476 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 8 9 2 0 0 9 20 1 0 0 9 15 1 0 0 3 4 2 0 0 7 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 10 14 1 0 0 6 7 1 0 0 1 25 1 0 0 1 2 2 0 0 4 8 1 0 0 2 3 1 0 0 15 16 2 0 0 15 17 1 0 0 17 19 1 0 0 18 19 1 0 0 20 21 2 0 0 20 22 1 0 0 22 24 1 0 0 23 24 1 0 0 25 26 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 M END > 362.417 > CP-1157 > C20H26O6 > 2-(3-Cyclopentyloxy-4-methoxy-benzylidene)-malonic acid diethyl ester $$$$ CDXL12 24 25 0 0 0 0 0 0 0 0999 V2000 0.3257 -0.6981 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.3916 0.5387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3505 -1.5502 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3916 1.9652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3916 -0.2830 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3505 -1.9844 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4054 0.3244 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8040 1.2533 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0760 -1.9377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1860 0.3244 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0069 1.0390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0760 -1.5968 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0320 -0.2720 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3835 -1.1214 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.5983 1.0390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1062 -2.7622 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1008 -0.7723 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1173 0.7366 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7769 -1.5007 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7769 -2.0284 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1531 2.2840 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1773 2.7622 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5026 -1.8937 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5026 -1.6409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 5 1 0 0 3 1 1 0 0 4 2 1 0 0 5 1 1 0 0 6 3 1 0 0 7 2 1 0 0 8 4 1 0 0 9 3 1 0 0 10 2 1 0 0 11 7 1 0 0 12 6 1 0 0 13 1 2 0 0 14 1 2 0 0 15 10 1 0 0 16 9 2 0 0 17 12 2 0 0 18 7 1 0 0 19 9 1 0 0 20 12 1 0 0 21 4 1 0 0 22 4 1 0 0 23 19 1 0 0 24 20 1 0 0 15 8 1 0 0 11 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 362.438 > SC-5111 > C16H26O7S > 2-(2-Hydroxy-7,7-dimethyl-bicyclo[2.2.1]hept-1-ylmethanesulfonyl)-succinic acid dimethyl ester $$$$ CDXL12 24 25 0 0 0 0 0 0 0 0999 V2000 0.4413 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4413 -0.4110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1558 -0.8235 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8702 -0.4110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2731 0.8263 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1558 0.8263 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8702 0.4139 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5847 -0.8235 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2731 -0.8235 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.5265 -1.0379 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2731 -1.6514 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9876 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7021 -0.8235 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7021 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4164 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1309 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1309 -0.8235 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4164 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5847 -0.7025 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5847 -1.5275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2992 -1.1149 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9876 0.4139 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1558 1.6514 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2992 -0.4110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 1 5 2 0 0 1 6 1 0 0 4 7 2 0 0 4 8 1 0 0 9 10 2 0 0 9 11 2 0 0 9 12 1 0 0 13 14 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 17 18 1 0 0 13 18 1 0 0 13 19 1 0 0 16 19 1 0 0 19 20 1 0 0 19 21 1 0 0 14 22 1 0 0 12 13 1 0 0 2 9 1 0 0 6 23 1 0 0 8 24 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 362.438 > SC-5111 > C16H26O7S > 2-(2-Hydroxy-7,7-dimethyl-bicyclo[2.2.1]hept-1-ylmethanesulfonyl)-succinic acid dimethyl ester $$$$ CDXL12 27 30 0 0 0 0 0 0 0 0999 V2000 -2.4948 0.2075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4963 -0.6176 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7827 -1.0317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7850 0.6164 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0758 0.2121 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0774 -0.6202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3589 0.2095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3580 0.6273 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3574 -0.6229 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3653 -1.0334 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3700 -1.8607 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3403 -2.2802 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0629 -1.8751 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0752 -1.0396 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3342 -3.1022 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7904 -2.5612 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1936 -1.8557 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7874 -0.6333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4963 -1.0544 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7958 0.1887 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0733 0.6157 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3580 1.4523 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3564 1.8647 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3580 3.1022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0725 2.6897 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3564 2.6897 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0725 1.8647 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 8 1 0 0 11 16 1 0 0 6 10 1 0 0 11 17 1 0 0 9 7 1 0 0 14 18 2 0 0 7 8 1 0 0 18 19 1 0 0 9 10 1 0 0 18 20 1 0 0 5 4 2 0 0 7 21 1 0 0 8 22 1 0 0 4 1 1 0 0 5 6 1 0 0 2 3 1 0 0 3 6 2 0 0 9 14 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 1 2 2 0 0 12 15 2 0 0 22 23 2 0 0 24 25 1 0 0 22 27 1 0 0 23 26 1 0 0 26 24 2 0 0 25 27 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 M END > 362.465 > CP/10V-051 > C23H26N2O2 > 1-Isopropylidene-4,4,10-trimethyl-9-phenyl-9,10-dihydro-2-oxa-4a,10a-diaza-phenanthren-3-one $$$$ CDXL12 27 30 0 0 0 0 0 0 0 0999 V2000 -0.7260 -0.5605 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0267 -0.1281 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.2936 -1.2651 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4057 -0.8274 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3184 0.2402 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2597 -1.2651 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5712 0.4644 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0071 -0.1868 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0071 -0.8808 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5712 1.2704 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3238 1.6975 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1583 -1.2651 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3238 2.4982 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.8861 -1.8522 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2936 -1.8522 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0124 1.2704 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2597 -2.1245 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3184 1.0463 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3238 0.0320 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7117 -1.2651 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7117 0.2402 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0124 0.4644 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7117 1.6975 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0071 -2.4982 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0071 1.4786 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7117 1.0463 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7117 -2.1245 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 1 0 0 5 1 1 0 0 6 1 1 0 0 7 2 1 0 0 8 5 2 0 0 9 6 1 0 0 10 7 1 0 0 11 10 1 0 0 12 4 2 0 0 13 11 2 0 0 14 3 1 0 0 15 3 1 0 0 16 11 1 0 0 17 6 2 0 0 18 5 1 0 0 19 7 1 0 0 20 9 2 0 0 21 8 1 0 0 22 16 1 0 0 23 16 1 0 0 24 17 1 0 0 25 18 2 0 0 26 25 1 0 0 27 24 2 0 0 9 8 1 0 0 4 2 1 0 0 27 20 1 0 0 21 26 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 M END > 363.45 > CP/8V-008 > C23H25NO3 > spiro[1-(ethyl-1-isobutyrate)-3,3-dimethyl-azetidin-2-one-4,9'-fluorene] $$$$ CDXL12 24 25 0 0 0 0 0 0 0 0999 V2000 0.0003 1.2887 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0009 0.4614 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7139 0.0485 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4304 0.4618 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4275 1.2924 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7121 1.7015 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7157 0.0494 0.0000 P 0 0 0 0 0 0 0 2 0 0 0 0 -1.4298 0.4625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7163 -0.7756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4312 -1.1858 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4322 -2.0101 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7176 -2.4240 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0004 -2.0076 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0029 -1.1847 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4246 1.2874 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1379 1.7004 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8537 1.2884 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8517 0.4591 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1378 0.0500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1392 1.7095 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 2.5517 0.9950 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8537 2.1220 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7267 2.4240 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 0.9017 2.4240 0.0000 Na 0 3 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 6 1 1 0 0 5 20 1 0 0 2 7 1 0 0 7 8 1 0 0 7 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 9 1 0 0 8 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 8 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 20 21 2 0 0 20 22 2 0 0 20 23 1 0 0 M CHG 2 23 -1 24 1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 364.33 > 0-001 > C18H14NaO3PS > Sodium; 4-diphenylphosphanyl-benzenesulfonate $$$$ CDXL12 26 28 0 0 0 0 0 0 0 0999 V2000 -0.7223 -1.6495 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7265 -2.4745 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0180 -2.8883 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6991 -2.4817 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7033 -1.6567 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0097 -1.2383 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7154 2.4755 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7166 1.6481 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0018 1.2353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7147 1.6486 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7118 2.4791 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0036 2.8883 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0060 3.7133 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4298 1.2372 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4311 0.4122 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4314 1.2362 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4320 0.4112 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1462 0.0009 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1468 -0.0007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1475 -0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1475 -0.8241 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4333 -1.2388 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4337 -1.2378 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0234 -3.7133 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0020 0.4103 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7165 -0.0022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 10 14 1 0 0 1 2 1 0 0 14 15 1 0 0 7 8 2 0 0 8 16 1 0 0 1 6 1 0 0 16 17 1 0 0 8 9 1 0 0 15 18 1 0 0 2 3 1 0 0 17 19 1 0 0 9 10 2 0 0 19 20 1 0 0 3 4 1 0 0 18 21 1 0 0 10 11 1 0 0 20 22 1 0 0 4 5 1 0 0 21 23 1 0 0 22 1 1 0 0 23 5 1 0 0 11 12 2 0 0 3 24 1 0 0 12 7 1 0 0 5 6 1 0 0 12 13 1 0 0 9 25 1 0 0 25 26 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 M END > 364.476 > SC-2024 > C21H32O5 > 22-Methoxy-9,19-dimethyl-2,5,13,16-tetraoxa-tricyclo[15.3.1.17,11]docosa-7,9,11(22)-triene $$$$ CDXL12 27 29 0 0 0 0 0 0 0 0999 V2000 -2.1280 0.3742 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1280 -0.4866 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4257 -0.8667 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6760 -0.4866 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6760 0.3742 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4257 0.7490 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6706 0.3742 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6706 -0.4337 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3730 -0.8667 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1280 -0.4337 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1280 0.3742 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3730 0.8019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0264 0.7490 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0264 -0.8667 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.5649 1.3405 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6178 1.3405 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6178 2.1483 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0844 1.7735 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0264 -1.7274 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7235 -2.1023 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7287 -2.1023 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4257 -1.7274 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7287 -2.9631 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3041 1.6890 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9954 1.2387 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3485 2.5128 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6572 2.9631 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 19 20 2 0 0 8 9 1 0 0 19 21 1 0 0 9 10 2 0 0 21 22 1 0 0 10 11 1 0 0 21 23 1 0 0 11 12 2 0 0 7 12 1 0 0 1 6 1 0 0 5 13 1 0 0 7 13 1 0 0 4 14 1 0 0 8 14 1 0 0 1 2 2 0 0 13 15 1 0 0 2 3 1 0 0 13 16 1 0 0 3 4 2 0 0 16 17 1 0 0 4 5 1 0 0 16 18 1 0 0 16 24 1 0 0 5 6 2 0 0 14 19 1 0 0 7 8 2 0 0 24 25 2 0 0 24 26 1 0 0 26 27 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 M END > 365.465 > CP/4V-051 > C23H27NO3 > 2-(10-Isobutyryl-9-methyl-9,10-dihydro-acridin-9-yl)-2-methyl-propionic acid methyl ester $$$$ OMe CDXL12 26 29 0 0 0 0 0 0 0 0999 V2000 -1.3705 3.0428 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -0.6569 2.6304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0568 3.0428 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6569 1.8027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3705 1.3875 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3705 0.5599 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6569 0.1474 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0568 0.5599 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0568 1.3875 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4869 -0.6621 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3335 -0.7488 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6684 0.0070 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1424 -1.4653 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1544 -0.7054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6631 -1.6436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9115 -2.4323 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3570 -3.0428 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4485 -2.8645 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6968 -2.0758 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6039 -1.3991 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4277 -1.3557 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7991 -0.6185 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3524 0.0752 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5286 0.0318 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0846 0.1474 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.7991 0.5600 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 5 2 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 9 4 1 0 0 6 25 1 0 0 7 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 8 1 0 0 11 13 1 0 0 11 14 1 0 0 13 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 13 1 0 0 14 20 2 0 0 20 21 1 0 0 21 22 2 0 0 22 23 1 0 0 23 24 2 0 0 24 14 1 0 0 1 2 1 0 0 2 3 2 0 0 2 4 1 0 0 25 26 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 M END > 366.794 > 3-123 > C21H15ClO4 > 7-Methoxy-2,2-diphenyl-benzo[1,3]dioxole-5-carbonyl chloride $$$$ CDXL12 27 28 0 0 0 0 0 0 0 0999 V2000 -1.0529 1.1690 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3435 1.5898 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0645 0.3276 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7942 1.5577 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2931 -0.1117 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.7739 -0.0932 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4729 0.1079 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2931 -0.9366 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4729 0.9329 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3744 1.0086 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5686 1.7039 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0075 -1.3492 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0075 -2.1740 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7221 -2.5866 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4365 -2.1740 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4365 -1.3492 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7221 -0.9366 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0562 -0.4756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8428 -1.2724 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4261 -1.8557 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2231 -1.6423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4365 -0.8453 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8532 -0.2620 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2326 1.3000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9149 0.8363 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2930 2.1229 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6107 2.5866 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 3 1 0 0 3 6 2 0 0 1 2 1 0 0 5 7 1 0 0 9 24 1 0 0 9 10 1 0 0 9 11 1 0 0 7 18 1 0 0 1 4 1 0 0 5 8 1 0 0 8 12 1 0 0 7 9 1 0 0 3 5 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 12 17 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 18 23 1 0 0 24 25 2 0 0 24 26 1 0 0 26 27 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 M END > 367.481 > CP/4V-029 > C23H29NO3 > 3-(Benzyl-isobutyryl-amino)-2,2-dimethyl-3-phenyl-propionic acid methyl ester $$$$ CDXL12 27 28 0 0 0 0 0 0 0 0999 V2000 1.3750 -1.2376 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.0873 -2.4751 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1973 -2.4751 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0873 2.4751 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0873 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4850 -2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3750 -2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8051 -2.0626 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0873 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6600 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3750 1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7672 -2.4751 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8051 1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4850 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0873 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0578 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0873 -3.3001 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0578 -2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3750 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8051 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7672 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6099 -1.7628 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9123 -2.8876 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7848 -3.1901 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0873 3.3001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2623 2.4751 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9123 2.4751 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 7 1 0 0 3 6 1 0 0 4 5 1 0 0 5 13 1 0 0 6 14 2 0 0 7 1 1 0 0 8 2 2 0 0 9 1 1 0 0 10 1 1 0 0 11 19 1 0 0 12 18 2 0 0 13 20 2 0 0 14 21 1 0 0 15 9 1 0 0 16 10 1 0 0 17 2 1 0 0 18 16 1 0 0 19 15 2 0 0 20 15 1 0 0 21 16 2 0 0 22 3 1 0 0 23 3 1 0 0 24 3 1 0 0 25 4 1 0 0 26 4 1 0 0 27 4 1 0 0 6 12 1 0 0 11 5 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 M END > 367.524 > SC-4104 > C24H33NO2 > [Bis-(4-tert-butyl-benzyl)-amino]-acetic acid $$$$ CDXL12 27 28 0 0 0 0 0 0 0 0999 V2000 1.0717 2.0624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 2.4749 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 2.4749 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2150 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.9295 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2150 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.9295 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 -1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5005 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5005 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2150 -1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2150 -2.4749 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9295 -2.0624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9295 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 1 3 2 0 0 1 4 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 7 12 2 0 0 13 14 1 0 0 13 16 1 0 0 13 15 1 0 0 10 13 1 0 0 5 6 1 0 0 17 18 1 0 0 18 19 1 0 0 19 20 2 0 0 20 21 1 0 0 21 22 2 0 0 22 23 1 0 0 18 23 2 0 0 24 25 1 0 0 24 27 1 0 0 24 26 1 0 0 21 24 1 0 0 5 17 1 0 0 2 5 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 M END > 367.524 > SC-4104 > C24H33NO2 > [Bis-(4-tert-butyl-benzyl)-amino]-acetic acid $$$$ CDXL12 27 30 0 0 0 0 0 0 0 0999 V2000 -2.2134 1.8512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2134 1.0258 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5010 0.6172 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5010 2.2680 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7886 1.8512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7887 1.0293 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0071 0.7753 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4761 1.4402 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0071 2.1050 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2481 2.8900 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2480 -0.0097 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3015 1.4402 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5010 3.0934 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4995 -0.2082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2135 -0.6222 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.2217 -1.4463 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9413 -1.8499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9515 -2.6704 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2437 -3.0934 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.5242 -2.6897 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5123 -1.8630 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7140 0.7258 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3015 0.0112 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5390 -0.7032 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9515 0.0112 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7140 -0.7032 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5390 0.7258 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 8 1 0 0 8 9 1 0 0 9 5 1 0 0 5 4 1 0 0 16 21 1 0 0 17 18 1 0 0 18 19 1 0 0 19 20 1 0 0 20 21 1 0 0 9 10 2 0 0 5 6 1 0 0 7 11 2 0 0 8 12 1 0 0 12 22 1 0 0 1 2 2 0 0 4 13 1 0 0 1 4 1 0 0 3 14 1 0 0 2 3 1 0 0 14 15 1 0 0 3 6 1 0 0 15 16 1 0 0 16 17 1 0 0 6 7 1 0 0 22 23 2 0 0 24 25 1 0 0 22 27 1 0 0 23 26 1 0 0 26 24 2 0 0 25 27 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 M END > 368.466 > SC-8003 > C23H28O4 > 2-Benzyl-4-methyl-7-(tetrahydro-pyran-4-yloxymethyl)-3a,4,7,7a-tetrahydro-indene-1,3-dione $$$$ CDXL12 28 28 0 0 0 0 0 0 0 0999 V2000 4.7873 -0.0001 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -2.6383 1.3304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3546 0.9211 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3546 0.1024 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6383 -0.3069 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9220 0.1024 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9220 0.9211 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4892 0.9211 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.2056 1.3304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.9686 -0.5117 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.9686 -1.3304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.7873 -0.5117 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.3780 -1.2280 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2271 1.3304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9946 0.9211 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9946 0.1024 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7110 -0.3069 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4273 0.1024 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4273 0.9211 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7110 1.3304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1436 -0.3069 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1436 -1.1769 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9624 -0.3069 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5531 -1.0234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8475 0.2559 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8475 -0.5629 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5619 -0.9754 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1330 -0.9754 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 15 20 1 0 0 4 5 2 0 0 18 21 1 0 0 10 11 1 0 0 21 22 1 0 0 5 6 1 0 0 21 23 1 0 0 10 12 1 0 0 21 24 1 0 0 6 7 2 0 0 8 25 1 0 0 25 26 1 0 0 10 13 1 0 0 2 7 1 0 0 8 14 1 0 0 14 15 1 0 0 2 3 2 0 0 8 9 1 0 0 7 9 1 0 0 3 4 1 0 0 4 10 1 0 0 26 27 2 0 0 26 28 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 M END > 369.715 > CP-1073 > C24ClNO2 > [Bis-(4-tert-butyl-benzyl)-amino]-acetic acid Hydrochloride $$$$ CDXL12 28 31 0 0 0 0 0 0 0 0999 V2000 -0.0293 -1.6726 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0293 -2.4772 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6739 -1.2412 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6739 -2.9087 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3717 -1.6726 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3717 -2.4772 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7804 -1.2412 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6739 -0.4315 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0293 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7804 -0.4315 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0293 0.8150 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7804 -2.9087 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6739 1.2465 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0802 -2.9087 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1867 -1.8858 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0802 -1.2412 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6739 2.0509 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4836 -1.6726 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4836 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4836 -2.4772 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7804 -3.7237 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4250 2.4825 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0293 2.4825 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1867 -1.2412 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1867 -0.4315 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0293 3.2922 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4250 3.2922 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6739 3.7237 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 3 1 0 0 6 5 1 0 0 7 1 1 0 0 8 3 1 0 0 9 10 1 0 0 10 7 1 0 0 11 9 1 0 0 12 2 2 0 0 13 11 2 0 0 14 6 2 0 0 15 5 1 0 0 16 5 1 0 0 17 13 1 0 0 18 7 2 0 0 19 10 2 0 0 20 12 1 0 0 21 12 1 0 0 22 17 2 0 0 23 17 1 0 0 24 18 1 0 0 25 24 2 0 0 26 23 2 0 0 27 22 1 0 0 28 26 1 0 0 9 8 2 0 0 6 4 1 0 0 25 19 1 0 0 28 27 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 M END > 371.471 > CP/8V-065 > C25H25NO2 > 1-Isopropylidene-4,4-dimethyl-6-styryl-4,4a-dihydro-[1,3]oxazino[3,4-a]quinolin-3-one $$$$ CDXL12 28 31 0 0 0 0 0 0 0 0999 V2000 -2.5091 -0.4279 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5091 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8059 -1.6690 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1081 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1081 -0.4279 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8059 0.0036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 -1.6690 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 -1.2375 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 -0.4279 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 0.0036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 -2.4787 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 -2.8570 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0548 -2.4787 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0548 -1.6690 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7527 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7527 -0.4279 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5091 -1.6690 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 -3.7201 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1613 -2.2605 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1081 -2.8570 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3516 0.8133 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 1.2449 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 2.0700 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0660 2.4824 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 3.7201 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3628 3.3074 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0660 3.3074 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3628 2.4824 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 13 14 1 0 0 8 14 1 0 0 1 2 2 0 0 14 15 2 0 0 2 3 1 0 0 15 16 1 0 0 3 4 2 0 0 15 17 1 0 0 4 7 1 0 0 12 18 2 0 0 7 8 1 0 0 11 19 1 0 0 8 9 1 0 0 11 20 1 0 0 9 10 2 0 0 10 21 1 0 0 5 10 1 0 0 21 22 2 0 0 4 5 1 0 0 22 23 1 0 0 5 6 2 0 0 1 6 1 0 0 7 11 1 0 0 11 12 1 0 0 12 13 1 0 0 23 24 2 0 0 25 26 1 0 0 23 28 1 0 0 24 27 1 0 0 27 25 2 0 0 26 28 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 M END > 372.46 > CP/10V-058 > C24H24N2O2 > 1-Isopropylidene-4,4-dimethyl-9-styryl-2-oxa-4a,10a-diaza-phenanthren-3-one $$$$ CDXL12 28 30 0 0 0 0 0 0 0 0999 V2000 -2.7705 0.7134 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7705 -0.1369 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0777 -0.5095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3900 -0.1369 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3900 0.7134 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0777 1.0860 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.4632 1.0860 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6449 1.0860 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0777 -1.3598 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6449 -0.5095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6449 -1.3598 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0479 -0.1369 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7407 -0.5095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8133 -0.5095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2257 -1.2239 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0507 -1.2239 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4632 -0.5095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0507 0.2050 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2257 0.2050 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9423 0.2905 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7358 0.5161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9372 1.3161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3452 1.8906 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5515 1.6651 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3501 0.8650 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9507 -1.3073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3674 -1.8906 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7476 -1.5208 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5 8 1 0 0 2 3 1 0 0 3 9 1 0 0 3 4 2 0 0 4 10 1 0 0 4 5 1 0 0 10 11 2 0 0 5 6 2 0 0 10 12 1 0 0 1 6 1 0 0 12 13 1 0 0 13 14 1 0 0 13 20 1 0 0 13 26 1 0 0 1 7 1 0 0 1 2 2 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 14 19 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 23 24 1 0 0 24 25 2 0 0 20 25 1 0 0 26 27 2 0 0 26 28 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 M END > 373.444 > CP/6V-038 > C24H23NO3 > Diphenyl-(2,4,6-trimethyl-benzoylamino)-acetic acid $$$$ CDXL12 29 33 0 0 0 0 0 0 0 0999 V2000 -2.9142 1.0470 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9142 0.1630 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2017 -0.2227 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4838 0.1630 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4838 1.0470 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2017 1.4272 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8606 -1.2084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8606 -2.0921 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1427 -2.4726 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4303 -2.0921 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4303 -1.2084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1427 -0.8226 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8785 -0.4423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0535 -0.4423 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3856 0.3291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2642 0.3291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1660 1.1541 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6767 -0.3853 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2642 -1.0999 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6767 -1.8143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5017 -1.8143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9142 -1.0999 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5018 -0.3853 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6768 1.0436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5018 1.0436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9142 1.7581 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5018 2.4726 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6768 2.4726 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2642 1.7581 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 15 16 1 0 0 16 24 1 0 0 16 18 1 0 0 3 4 2 0 0 15 17 2 0 0 4 5 1 0 0 5 6 2 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 7 12 1 0 0 3 12 1 0 0 1 6 1 0 0 4 13 1 0 0 11 13 1 0 0 13 14 2 0 0 1 2 2 0 0 14 15 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 18 23 1 0 0 24 25 2 0 0 25 26 1 0 0 26 27 2 0 0 27 28 1 0 0 28 29 2 0 0 24 29 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 M END > 373.446 > CP/5V-006 > C27H19NO > N-Fluoren-9-ylidene-2,2-diphenyl-acetamide $$$$ CDXL12 29 34 0 0 0 0 0 0 0 0999 V2000 -2.3236 1.8553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3236 0.9641 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6041 0.5775 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8846 0.9641 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8846 1.8553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6041 2.2421 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2700 -0.4213 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2700 -1.3127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5504 -1.6991 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8255 -1.3127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8255 -0.4213 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5504 -0.0347 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2725 0.3519 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3398 0.9641 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3398 -0.2010 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9465 0.3519 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7787 0.3519 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1891 -0.8342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0019 -0.6928 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5308 -1.3259 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2469 -2.1006 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4341 -2.2421 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0948 -1.6088 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9357 -0.7717 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7394 -1.5730 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3351 -2.1436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1273 -1.9129 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3236 -1.1116 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7277 -0.5410 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 13 14 1 0 0 1 2 2 0 0 13 15 1 0 0 2 3 1 0 0 14 16 1 0 0 15 16 1 0 0 3 4 2 0 0 16 17 2 0 0 15 24 1 0 0 15 18 1 0 0 4 5 1 0 0 5 6 2 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 7 12 1 0 0 3 12 1 0 0 1 6 1 0 0 4 13 1 0 0 11 13 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 18 23 1 0 0 24 25 2 0 0 25 26 1 0 0 26 27 2 0 0 27 28 1 0 0 28 29 2 0 0 24 29 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 M END > 373.446 > CP/5V-008 > C27H19NO > spiro[3,3-Diphenyl-azetidin-2-one-4,9'-fluorene] $$$$ CDXL12 28 31 0 0 0 0 0 0 0 0999 V2000 0.3667 2.0194 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2102 2.6126 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1758 3.3445 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9912 3.2037 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1090 2.3847 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0776 1.5965 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0731 0.7720 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3609 0.3659 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3471 1.6042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5031 1.5775 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4956 0.7506 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7769 0.3456 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7959 1.9975 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3566 -0.4573 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0686 -0.8696 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3596 -0.8654 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0740 -0.4528 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0740 0.3722 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5031 0.3722 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5031 -0.4528 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7885 0.7847 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7885 -0.8654 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0666 -1.6946 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7801 -2.1088 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0627 -3.3445 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3492 -2.9304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7782 -2.9338 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3512 -2.1054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 8 14 1 0 0 2 3 1 0 0 14 15 1 0 0 3 4 1 0 0 14 16 1 0 0 15 23 1 0 0 16 17 1 0 0 6 1 1 0 0 7 8 1 0 0 9 1 1 0 0 4 5 1 0 0 5 1 1 0 0 10 11 2 0 0 6 7 1 0 0 11 12 1 0 0 12 7 2 0 0 1 2 1 0 0 6 13 2 0 0 13 10 1 0 0 17 18 2 0 0 19 20 1 0 0 17 22 1 0 0 18 21 1 0 0 21 19 2 0 0 20 22 2 0 0 23 24 2 0 0 25 26 1 0 0 23 28 1 0 0 24 27 1 0 0 27 25 2 0 0 26 28 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 M END > 373.487 > CP-2016 > C25H27NO2 > Dibenzyl-[2-(2-methyl-[1,3]dioxolan-2-yl)-benzyl]-amine $$$$ CDXL12 29 33 0 0 0 0 0 0 0 0999 V2000 -0.1885 0.6682 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6905 0.6682 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.1885 -0.1568 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6905 -0.1568 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2405 -0.7606 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0104 -0.2287 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4835 0.4472 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3054 0.3752 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6540 -0.3725 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1809 -1.0483 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3590 -0.9763 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1885 -0.9818 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9030 -1.3942 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9030 -2.2192 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1885 -2.6318 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5260 -2.2192 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5260 -1.3942 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7719 1.2516 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5583 2.0485 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1417 2.6318 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9387 2.4183 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1521 1.6215 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5688 1.0381 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2739 1.2516 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0708 1.0381 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6540 1.6215 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4405 2.4183 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6437 2.6318 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0603 2.0485 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 24 1 0 0 1 18 1 0 0 3 12 1 0 0 3 6 1 0 0 4 5 2 0 0 1 3 1 0 0 1 2 1 0 0 2 4 1 0 0 3 4 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 6 11 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 12 17 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 18 23 1 0 0 24 25 2 0 0 25 26 1 0 0 26 27 2 0 0 27 28 1 0 0 28 29 2 0 0 24 29 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 M END > 375.462 > CP/5V-013 > C27H21NO > 1,3,3,4-Tetraphenyl-azetidin-2-one $$$$ CDXL12 29 33 0 0 0 0 0 0 0 0999 V2000 -0.0363 0.4337 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2597 0.2670 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5429 -0.1413 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0774 0.1570 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6763 0.8504 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0467 -1.0921 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7776 -1.1271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7168 -2.5548 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1074 -2.5198 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1594 -1.8585 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4891 -1.7884 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4827 1.1275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1051 1.8610 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3755 2.5151 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7531 1.7816 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5514 2.5548 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3067 1.0878 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1369 -0.7139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9380 -1.5146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3249 -1.8589 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5237 -1.0582 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5320 -2.0870 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9298 -0.4858 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0162 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6834 0.4830 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5237 -0.6728 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8564 -1.1579 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4372 0.1477 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1027 -0.8226 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 1 3 1 0 0 3 18 1 0 0 3 6 1 0 0 1 12 1 0 0 1 24 1 0 0 2 4 2 0 0 5 2 1 0 0 1 5 1 0 0 6 7 2 0 0 8 9 1 0 0 6 11 1 0 0 7 10 1 0 0 10 8 2 0 0 9 11 2 0 0 12 13 2 0 0 14 15 1 0 0 12 17 1 0 0 13 16 1 0 0 16 14 2 0 0 15 17 2 0 0 18 19 2 0 0 20 21 1 0 0 18 23 1 0 0 19 22 1 0 0 22 20 2 0 0 21 23 2 0 0 24 25 2 0 0 26 27 1 0 0 24 29 1 0 0 25 28 1 0 0 28 26 2 0 0 27 29 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 M END > 376.447 > SC-1310 > C27H20O2 > 3,3,4,4-Tetraphenyl-oxetan-2-one $$$$ CDXL12 28 30 0 0 0 0 0 0 0 0999 V2000 -2.5001 0.2708 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5013 -0.5564 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7864 -0.9693 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7882 0.6836 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0737 0.2750 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0721 -0.5523 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3587 -0.9623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3576 -0.5494 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 0.2779 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3620 0.6924 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0700 0.6911 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0724 -0.9615 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3582 -1.7873 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0724 -2.2002 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3565 -2.1993 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 -1.7865 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7866 -0.5485 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5013 -0.9606 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 0.2764 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3620 1.5174 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3525 1.9299 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3620 3.1673 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0765 2.7548 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3525 2.7548 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0765 1.9299 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1442 -2.5840 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6527 -2.7974 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7276 -3.1673 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5 10 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 2 0 0 5 6 1 0 0 7 13 1 0 0 9 11 1 0 0 13 14 1 0 0 10 20 1 0 0 13 15 1 0 0 13 26 1 0 0 2 3 1 0 0 12 16 2 0 0 8 12 1 0 0 12 17 1 0 0 3 6 2 0 0 17 18 1 0 0 1 2 2 0 0 17 19 1 0 0 5 4 2 0 0 4 1 1 0 0 20 21 2 0 0 22 23 1 0 0 20 25 1 0 0 21 24 1 0 0 24 22 2 0 0 23 25 2 0 0 26 27 1 0 0 26 28 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 M END > 376.488 > SC-1403 > C25H28O3 > 2-(2-Isobutyryl-3-methyl-4-phenyl-1,2-dihydro-naphthalen-1-yl)-2-methyl-propionic acid $$$$ CDXL12 25 28 0 0 0 0 0 0 0 0999 V2000 -0.9688 1.4703 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5517 2.0585 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7723 1.2550 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3755 -0.5619 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3702 -0.1838 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3702 -1.7907 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3755 -1.4231 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0738 -0.5619 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0738 -1.4231 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4655 0.7195 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0686 -1.7907 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0686 -0.1838 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7723 -0.5619 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7723 -1.4231 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2652 1.9010 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -0.5908 0.7772 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.3702 0.5566 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3702 -2.6519 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4655 -0.1838 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8586 2.4314 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1400 2.6519 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7723 -1.7907 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7723 -0.1838 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4655 -0.5619 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4655 -1.4231 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 12 1 0 0 5 4 1 0 0 6 7 1 0 0 7 11 1 0 0 8 5 1 0 0 9 6 1 0 0 10 3 1 0 0 11 14 1 0 0 12 13 1 0 0 13 19 1 0 0 14 13 2 0 0 15 1 1 0 0 16 1 1 0 0 17 5 2 0 0 18 6 2 0 0 19 10 1 0 0 20 2 1 0 0 21 2 1 0 0 22 9 1 0 0 23 8 1 0 0 24 23 2 0 0 25 22 2 0 0 2 3 1 0 0 7 4 1 0 0 9 8 2 0 0 24 25 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 377.304 > CP/3V-033 > C21H22Cl2O2 > 2-[2-(2,2-Dichloro-3,3-dimethyl-cyclopropyl)-ethyl]-1,4,4a,9a-tetrahydro-anthraquinone $$$$ CDXL12 28 30 0 0 0 0 0 0 0 0999 V2000 -0.7145 0.0013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7156 -0.8261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0009 -1.2390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7155 -0.8256 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7127 0.0049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0026 0.4140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4304 -1.2380 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4307 -1.2370 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1446 -0.8234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8591 -1.2359 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8591 -2.0609 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.2880 -2.0609 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.2880 -1.2359 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5735 -2.4734 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5735 -0.8234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5736 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.2880 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5736 -2.4750 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.2880 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0051 1.2390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7093 1.6514 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7196 1.6514 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7196 2.4765 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0010 -2.0640 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7155 -2.4765 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 7 8 1 0 0 8 17 1 0 0 4 9 1 0 0 4 5 1 0 0 9 10 1 0 0 10 11 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 6 23 1 0 0 3 27 1 0 0 1 2 2 0 0 2 7 1 0 0 11 12 2 0 0 13 14 1 0 0 11 16 1 0 0 12 15 1 0 0 15 13 2 0 0 14 16 2 0 0 17 18 2 0 0 19 20 1 0 0 17 22 1 0 0 18 21 1 0 0 21 19 2 0 0 20 22 2 0 0 23 24 2 0 0 23 25 1 0 0 25 26 1 0 0 27 28 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 M END > 378.418 > SC-1004 > C23H22O5 > 3,5-Bis-benzyloxy-4-methoxy-benzoic acid methyl ester $$$$ CDXL12 28 30 0 0 0 0 0 0 0 0999 V2000 -0.7145 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1435 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1435 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8580 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8580 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 2.0626 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 2.0626 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5724 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.2869 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.2869 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5724 -2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8580 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8580 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5724 -2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.2869 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.2869 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5724 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 4 8 1 0 0 3 27 1 0 0 2 9 1 0 0 9 10 1 0 0 8 11 1 0 0 11 12 1 0 0 10 13 1 0 0 7 14 2 0 0 7 15 1 0 0 15 16 1 0 0 13 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 21 13 1 0 0 12 22 2 0 0 22 23 1 0 0 23 24 2 0 0 24 25 1 0 0 25 26 2 0 0 26 12 1 0 0 1 2 2 0 0 27 28 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 M END > 378.418 > 3-124 > C23H22O5 > 3,5-Bis-benzyloxy-4-methoxy-benzoic acid methyl ester $$$$ CDXL12 28 30 0 0 0 0 0 0 0 0999 V2000 -2.4955 0.3554 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4969 -0.4726 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7852 -0.8855 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7875 0.7683 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0699 0.3600 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0714 -0.4693 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3622 -0.8824 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3595 -0.4720 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3610 0.3575 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3593 0.7765 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0691 -0.8870 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0662 -1.7120 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7871 -0.4770 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4969 -0.8866 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7901 0.3480 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3600 -1.7046 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1160 -2.0718 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4844 -1.7840 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4581 -2.4754 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8036 -1.6068 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1799 -2.8942 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.9153 -3.2515 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3593 1.6015 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3552 2.0140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3593 3.2515 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0737 2.8390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3552 2.8390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0737 2.0140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 10 1 0 0 6 7 1 0 0 16 17 1 0 0 16 18 1 0 0 16 19 1 0 0 7 16 1 0 0 7 8 1 0 0 17 20 2 0 0 8 9 1 0 0 17 21 1 0 0 9 10 2 0 0 21 22 1 0 0 10 23 1 0 0 5 6 1 0 0 8 11 1 0 0 11 12 2 0 0 2 3 1 0 0 11 13 1 0 0 3 6 2 0 0 13 14 1 0 0 1 2 2 0 0 13 15 1 0 0 5 4 2 0 0 4 1 1 0 0 23 24 2 0 0 25 26 1 0 0 23 28 1 0 0 24 27 1 0 0 27 25 2 0 0 26 28 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 M END > 378.464 > CP/10V-112 > C23H26N2O3 > 2-(2-Isobutyryl-4-phenyl-2H-cinnolin-1-yl)-2-methyl-propionic acid methyl ester $$$$ CDXL12 28 30 0 0 0 0 0 0 0 0999 V2000 -2.4955 0.1768 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4969 -0.6512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7852 -1.0641 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7875 0.5897 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0699 0.1814 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0714 -0.6479 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3622 -1.0611 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3595 -0.6506 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3610 0.1788 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3593 0.5978 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0691 -1.0656 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0662 -1.8906 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7871 -0.6557 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4969 -1.0653 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7901 0.1693 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3600 -1.8833 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1160 -2.2505 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4844 -1.9574 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4581 -2.6541 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8036 -1.7856 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1799 -3.0728 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0735 0.5892 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3593 1.4228 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3552 1.8353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3593 3.0728 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0737 2.6603 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3552 2.6603 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0737 1.8353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 10 1 0 0 6 7 1 0 0 16 17 1 0 0 16 18 1 0 0 16 19 1 0 0 7 16 1 0 0 7 8 1 0 0 17 20 2 0 0 8 9 1 0 0 17 21 1 0 0 10 23 1 0 0 9 10 2 0 0 9 22 1 0 0 5 6 1 0 0 8 11 1 0 0 11 12 2 0 0 2 3 1 0 0 11 13 1 0 0 3 6 2 0 0 13 14 1 0 0 1 2 2 0 0 13 15 1 0 0 5 4 2 0 0 4 1 1 0 0 23 24 2 0 0 25 26 1 0 0 23 28 1 0 0 24 27 1 0 0 27 25 2 0 0 26 28 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 M END > 378.464 > CP/10V-113 > C23H26N2O3 > 2-(2-Isobutyryl-3-methyl-4-phenyl-2H-cinnolin-1-yl)-2-methyl-propionic acid $$$$ CDXL12 27 28 0 0 0 0 0 0 0 0999 V2000 2.2173 0.4098 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2159 -0.4210 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9297 -0.8353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.6460 -0.4204 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.6423 0.4144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9276 0.8241 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9249 1.6567 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1.4976 -0.8267 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 0.7832 -0.4142 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1.4976 -1.6515 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 4.3576 -0.8319 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 5.0720 -0.4194 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 4.3576 -1.6567 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -5.0720 0.6527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -5.0720 -0.2175 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.3715 -0.5944 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.6657 -0.2175 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -3.6657 0.6527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.3715 1.0294 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9069 -0.5944 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2065 -0.2175 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2065 0.6527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9069 1.0294 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5009 -0.5944 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7420 -0.2175 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7420 0.6527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0416 1.0294 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 2 8 1 0 0 4 11 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 8 9 1 0 0 8 10 2 0 0 11 12 1 0 0 11 13 2 0 0 16 17 1 0 0 21 24 1 0 0 17 18 1 0 0 24 25 1 0 0 18 19 1 0 0 25 26 1 0 0 14 19 1 0 0 26 27 1 0 0 14 15 1 0 0 15 16 1 0 0 17 20 1 0 0 20 21 1 0 0 21 22 1 0 0 22 23 1 0 0 18 23 1 0 0 M CHG 6 7 -1 8 1 9 -1 11 1 12 -1 17 1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 M END > 379.451 > CP/9V-053 > C19H29N3O5 > 3-Butyl-octahydro-quinolizinium; 3,5-dinitro-phenolate $$$$ CDXL12 27 28 0 0 0 0 0 0 0 0999 V2000 -2.1447 1.2322 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1459 0.4069 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4328 -0.0050 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4346 1.6440 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7173 1.2364 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7161 0.4068 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0010 -0.0046 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7174 0.4089 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7162 1.2385 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0034 1.6545 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0057 2.4774 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0010 -0.8276 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7134 -1.2401 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7155 -1.2401 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7134 -2.0650 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4279 -2.4774 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4302 -0.0026 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1446 0.4099 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4302 -0.8276 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8589 -0.0026 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5734 0.4099 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4338 -0.8280 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1481 -1.2405 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8575 1.6436 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.5720 1.2311 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8589 -0.0041 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.5734 0.4084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 26 1 0 0 3 22 1 0 0 5 6 1 0 0 10 11 2 0 0 7 12 1 0 0 8 17 1 0 0 2 3 1 0 0 3 6 2 0 0 1 2 2 0 0 5 4 2 0 0 4 1 1 0 0 5 10 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 1 0 0 1 24 1 0 0 12 13 1 0 0 12 14 2 0 0 13 15 1 0 0 15 16 1 0 0 17 18 1 0 0 17 19 2 0 0 18 20 1 0 0 20 21 1 0 0 22 23 1 0 0 24 25 1 0 0 26 27 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 M END > 380.346 > SC-2015 > C18H20O9 > 5,6,7-Trimethoxy-1-oxo-1H-isochromene-3,4-dicarboxylic acid diethyl ester $$$$ CDXL12 29 33 0 0 0 0 0 0 0 0999 V2000 0.4932 -0.3826 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2957 -0.3826 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5623 -1.1716 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0720 -1.6461 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7545 -1.1716 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1756 0.0387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5968 -0.6971 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0315 0.0387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4046 -0.6971 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1756 0.8276 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.3859 -0.6971 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8069 0.0387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1749 -0.4892 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9669 -1.2781 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1937 -0.9103 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7046 0.7962 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1148 0.8919 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4417 1.6493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0509 2.3112 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8703 2.2155 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1972 1.4580 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7460 0.4512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7460 1.2762 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4605 1.6887 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1749 1.2762 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1749 0.4512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4605 0.0387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5968 -1.4862 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5968 -2.3112 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 8 22 1 0 0 8 16 1 0 0 5 7 1 0 0 2 3 1 0 0 2 8 1 0 0 3 4 1 0 0 8 9 1 0 0 3 9 1 0 0 4 5 1 0 0 6 10 2 0 0 1 5 1 0 0 7 11 1 0 0 7 28 1 0 0 11 12 1 0 0 1 6 1 0 0 11 13 1 0 0 1 2 1 0 0 11 14 1 0 0 6 7 1 0 0 9 15 2 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 16 21 1 0 0 22 23 2 0 0 23 24 1 0 0 24 25 2 0 0 25 26 1 0 0 26 27 2 0 0 22 27 1 0 0 28 29 3 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 M END > 383.482 > CP/4V-019 > C26H25NO2 > 4-tert-Butyl-3,8-dioxo-9,9-diphenyl-tricyclo[5.2.0.02,5]nonane-4-carbonitrile $$$$ CDXL12 30 33 0 0 0 0 0 0 0 0999 V2000 -1.4325 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4271 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4325 -1.6498 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1447 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4271 1.6498 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1392 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7122 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7149 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7122 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7149 -2.0623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8596 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1447 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1392 2.0623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7122 2.0623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1447 -2.0623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1392 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8569 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1392 2.8871 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7122 2.8871 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8596 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5718 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1447 -2.8871 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8569 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5718 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7149 -2.8871 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4325 -3.2996 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5718 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4271 3.2996 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5718 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 7 2 0 0 3 1 1 0 0 4 1 1 0 0 5 2 1 0 0 6 2 1 0 0 7 10 1 0 0 8 1 2 0 0 9 8 1 0 0 10 9 1 0 0 11 3 1 0 0 12 4 2 0 0 13 4 1 0 0 14 5 2 0 0 15 5 1 0 0 16 3 2 0 0 17 6 2 0 0 18 6 1 0 0 19 14 1 0 0 20 15 2 0 0 21 13 2 0 0 22 12 1 0 0 23 16 1 0 0 24 17 1 0 0 25 18 2 0 0 26 11 2 0 0 27 23 2 0 0 28 25 1 0 0 29 20 1 0 0 30 21 1 0 0 30 22 2 0 0 26 27 1 0 0 24 28 2 0 0 19 29 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 M END > 386.527 > SC-3507 > C30H26 > 1,1,6,6-tetraphenylhexa-1,5-diene $$$$ CDXL12 30 34 0 0 0 0 0 0 0 0999 V2000 0.1145 0.0541 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3687 -0.6166 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3812 0.7208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9312 0.0583 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3520 -0.6541 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1562 -0.3666 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1604 0.4583 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9437 -1.3708 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1312 1.5041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1187 -1.3708 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3562 -2.0832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6812 2.1165 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3395 0.7791 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1769 -0.6458 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8812 0.8708 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8812 -0.7833 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1811 -2.0707 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9437 -2.7957 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4312 2.9040 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4854 1.9333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1644 0.7833 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5811 0.0666 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5936 0.4583 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5936 -0.3708 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3645 -3.5082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5936 -2.7832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0436 2.5415 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9937 3.5082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1894 -3.5040 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7937 3.3332 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 1 1 0 0 5 4 2 0 0 6 2 1 0 0 7 3 1 0 0 8 5 1 0 0 9 3 1 0 0 10 8 2 0 0 11 8 1 0 0 12 9 1 0 0 13 4 1 0 0 14 5 1 0 0 15 7 2 0 0 16 6 2 0 0 17 11 1 0 0 18 11 2 0 0 19 12 2 0 0 20 12 1 0 0 21 13 2 0 0 22 21 1 0 0 23 15 1 0 0 24 16 1 0 0 25 18 1 0 0 26 17 2 0 0 27 20 2 0 0 28 19 1 0 0 29 25 2 0 0 30 27 1 0 0 6 7 1 0 0 22 14 2 0 0 24 23 2 0 0 30 28 2 0 0 29 26 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 M END > 387.472 > CP/3V-040 > C28H21NO > [2-(3-Benzyl-3H-indol-2-yl)-phenyl]-phenyl-methanone $$$$ CDXL12 30 34 0 0 0 0 0 0 0 0999 V2000 -1.0054 0.3047 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1566 0.3047 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4268 0.8880 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5309 -0.1224 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1143 0.4660 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9110 0.4660 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2488 -0.8977 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5637 -1.0409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8459 -1.8161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3156 -2.4480 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4969 -2.3048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7790 -1.5296 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2276 -0.5642 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1935 -1.3885 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8902 -1.8302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6211 -1.4476 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6553 -0.6234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9585 -0.1817 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4179 1.0192 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0054 1.7336 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4179 2.4480 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2428 2.4480 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6553 1.7336 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2428 1.0192 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4179 -0.4098 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2428 -0.4098 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6553 -1.1243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2428 -1.8387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4179 -1.8387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0054 -1.1243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 1 19 1 0 0 2 4 1 0 0 4 13 1 0 0 4 7 1 0 0 4 5 1 0 0 3 5 1 0 0 1 2 2 0 0 5 6 2 0 0 25 1 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 7 12 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 13 18 1 0 0 19 20 2 0 0 20 21 1 0 0 21 22 2 0 0 22 23 1 0 0 23 24 2 0 0 19 24 1 0 0 25 26 2 0 0 26 27 1 0 0 27 28 2 0 0 28 29 1 0 0 29 30 2 0 0 25 30 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 M END > 388.457 > CP/3V-053 > C28H20O2 > 4-Benzhydrylidene-3,3-diphenyl-oxetan-2-one $$$$ CDXL12 30 34 0 0 0 0 0 0 0 0999 V2000 -0.0010 0.4083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0010 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0028 1.2333 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0008 -1.2376 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7162 -0.0013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7127 0.0013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3477 0.5296 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2037 1.3419 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6107 1.5913 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7547 0.7790 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8352 1.8728 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1232 0.2481 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3466 -0.5267 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2063 -1.3397 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6144 -1.5827 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7547 -0.7697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8402 -1.8677 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1208 -0.2417 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1252 0.7158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9502 0.7158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9502 2.1447 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1252 2.1447 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3627 1.4303 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7127 1.4303 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1287 -0.7158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9537 -0.7158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9537 -2.1447 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1287 -2.1447 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3662 -1.4302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7162 -1.4302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 6 1 0 0 6 13 1 0 0 6 19 1 0 0 5 25 1 0 0 5 7 1 0 0 2 4 2 0 0 1 5 1 0 0 1 3 2 0 0 2 5 1 0 0 1 6 1 0 0 7 8 2 0 0 9 10 1 0 0 7 12 1 0 0 8 11 1 0 0 11 9 2 0 0 10 12 2 0 0 13 14 2 0 0 15 16 1 0 0 13 18 1 0 0 14 17 1 0 0 17 15 2 0 0 16 18 2 0 0 19 20 2 0 0 21 22 1 0 0 19 24 1 0 0 20 23 1 0 0 23 21 2 0 0 22 24 2 0 0 25 26 2 0 0 27 28 1 0 0 25 30 1 0 0 26 29 1 0 0 29 27 2 0 0 28 30 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 M END > 388.457 > SC-1307 > C28H20O2 > 2,2,4,4-Tetraphenyl-cyclobutane-1,3-dione $$$$ CDXL12 29 32 0 0 0 0 0 0 0 0999 V2000 -0.3351 -1.5856 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3342 -1.1032 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0774 -0.3149 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7476 -0.3149 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0044 -1.1032 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.2322 0.3528 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5621 0.3528 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 1.3856 0.3521 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6402 1.1368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9726 1.6215 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3054 1.1362 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0483 1.8560 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4358 0.9268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6816 2.0393 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7524 2.4227 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8959 1.1037 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3799 1.7709 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2013 1.6854 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5365 0.9269 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0505 0.2628 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3829 -0.4922 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0753 1.1888 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6869 2.3524 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1184 -1.3593 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2887 -2.1666 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6869 -1.8716 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5166 -1.0644 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0730 -2.4227 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7324 -0.8082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 6 1 0 0 10 14 1 0 0 4 5 2 0 0 10 15 1 0 0 3 7 1 0 0 6 16 2 0 0 7 8 1 0 0 16 17 1 0 0 2 3 2 0 0 17 18 2 0 0 1 2 1 0 0 18 19 1 0 0 3 4 1 0 0 19 20 2 0 0 20 6 1 0 0 5 1 1 0 0 20 21 1 0 0 8 9 1 0 0 16 22 1 0 0 9 10 1 0 0 18 23 1 0 0 10 11 1 0 0 11 7 1 0 0 2 24 1 0 0 9 12 1 0 0 9 13 1 0 0 24 25 2 0 0 26 27 1 0 0 24 29 1 0 0 25 28 1 0 0 28 26 2 0 0 27 29 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 M END > 389.295 > CP-2099B > C24H28BNO3 > 5-Phenyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-3-(2,4,6-trimethyl-phenyl)-isoxazole $$$$ CDXL12 29 32 0 0 0 0 0 0 0 0999 V2000 1.4957 -0.9210 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0811 -0.3340 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8801 -0.5479 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0948 -1.3482 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5043 -1.9346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7076 -1.7176 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4776 0.6123 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0651 0.0290 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6919 -0.7101 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1264 -0.5835 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2587 0.2338 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4758 1.4403 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9543 0.6136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9515 1.4440 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2361 1.8531 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2336 2.6781 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6692 0.2023 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4827 -1.5051 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3796 -0.2095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3782 -1.0345 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.0948 0.2018 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4821 3.0885 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0695 -2.0827 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8608 -2.8774 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0667 -3.0945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5185 -2.5108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3068 -1.7184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9486 3.0945 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.6629 2.6820 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 7 1 0 0 12 7 2 0 0 11 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 12 1 0 0 15 16 1 0 0 13 17 1 0 0 9 1 1 0 0 9 18 1 0 0 17 19 1 0 0 19 20 2 0 0 19 21 1 0 0 16 22 2 0 0 16 28 1 0 0 18 23 2 0 0 23 24 1 0 0 24 25 2 0 0 25 26 1 0 0 26 27 2 0 0 27 18 1 0 0 1 2 2 0 0 28 29 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 M END > 390.385 > 3-100 > C23H18O6 > 7-Acetoxy-2,2-diphenyl-benzo[1,3]dioxole-5-carboxylic acid methyl ester $$$$ CDXL12 30 33 0 0 0 0 0 0 0 0999 V2000 -0.7115 -0.8304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0001 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7062 -0.8304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4229 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0001 0.4077 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4229 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1373 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8518 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5662 -1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8518 -2.0624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5662 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1373 -1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1373 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1373 -1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5662 -1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5662 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8517 -2.0624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8517 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4229 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7084 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4229 2.0624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1373 1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7084 1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1373 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4229 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1373 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4229 2.0624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7084 1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1373 1.6499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7084 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 6 1 0 0 6 7 1 0 0 6 19 1 0 0 1 2 1 0 0 3 4 1 0 0 4 13 1 0 0 4 25 1 0 0 2 5 2 0 0 2 3 1 0 0 7 8 2 0 0 9 10 1 0 0 7 12 1 0 0 8 11 1 0 0 11 9 2 0 0 10 12 2 0 0 13 14 2 0 0 15 16 1 0 0 13 18 1 0 0 14 17 1 0 0 17 15 2 0 0 16 18 2 0 0 19 20 2 0 0 21 22 1 0 0 19 24 1 0 0 20 23 1 0 0 23 21 2 0 0 22 24 2 0 0 25 26 2 0 0 27 28 1 0 0 25 30 1 0 0 26 29 1 0 0 29 27 2 0 0 28 30 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 M END > 390.516 > CP/1V-020 > C29H26O > 1,1,5,5-Tetraphenyl-pentan-3-one $$$$ OMe CDXL12 28 29 0 0 0 0 0 0 0 0999 V2000 -0.2145 2.4948 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0377 2.4960 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4485 1.7847 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0372 1.0719 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2109 1.0747 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1963 1.7865 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2044 0.3618 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2055 -0.3542 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2098 -1.0671 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0305 -0.3573 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2013 -1.7812 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2133 -2.4936 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0391 -2.4910 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4488 -1.7699 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0319 -1.0604 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2735 1.7849 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6859 2.4994 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.6862 1.0705 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.2737 -1.7639 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.6862 -2.4783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4553 -3.2033 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.2803 -3.2033 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1970 -3.2094 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0220 -3.2094 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1980 3.2094 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0230 3.2094 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0213 1.7890 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4338 1.0745 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 16 1 0 0 5 7 1 0 0 16 17 1 0 0 1 2 2 0 0 16 18 2 0 0 2 3 1 0 0 7 8 1 0 0 8 9 1 0 0 8 10 2 0 0 9 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 9 1 0 0 12 23 1 0 0 13 21 1 0 0 14 19 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 25 1 0 0 6 27 1 0 0 19 20 1 0 0 21 22 1 0 0 23 24 1 0 0 25 26 1 0 0 27 28 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 M END > 392.357 > SC-3008 > C19H20O9 $$$$ CDXL12 28 29 0 0 0 0 0 0 0 0999 V2000 -1.0331 -0.3874 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3478 -0.7564 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3374 -0.3874 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3374 0.4561 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3478 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0331 0.4561 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7711 0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0227 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7607 0.4561 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4564 1.2467 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6673 2.0375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.4580 2.0375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.7742 1.2467 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1417 0.7196 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0227 1.6685 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7607 2.0375 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7607 -0.3874 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0461 -0.7999 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4751 -0.7999 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.1896 -2.0375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4751 -1.6249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4460 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4951 1.6486 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.1346 0.3707 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.7742 -0.9072 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0855 -0.4529 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7711 -0.7564 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4596 -0.3019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 8 9 1 0 0 9 22 1 0 0 9 17 1 0 0 3 4 2 0 0 7 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 10 14 1 0 0 6 7 1 0 0 8 15 1 0 0 1 27 1 0 0 15 16 1 0 0 1 2 2 0 0 4 8 1 0 0 17 18 2 0 0 17 19 1 0 0 19 21 1 0 0 20 21 1 0 0 22 23 2 0 0 22 24 1 0 0 24 26 1 0 0 25 26 1 0 0 27 28 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 M END > 393.474 > CP-1160 > C21H31NO6 > 2-[2-Amino-1-(3-cyclopentyloxy-4-methoxy-phenyl)-ethyl]-malonic acid diethyl ester $$$$ CDXL12 27 29 0 0 0 0 0 0 0 0999 V2000 -1.5752 1.3595 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5806 2.7851 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8638 0.1236 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.1085 -1.1179 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5752 0.5356 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8391 -0.7252 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3582 -1.8705 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0673 -1.9363 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7814 1.1454 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9927 2.0764 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6605 -2.3154 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0860 -2.2468 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3718 1.1454 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1934 1.8622 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3171 -1.0464 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5836 -0.6675 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1552 0.5466 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.7837 1.8622 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7837 -1.8018 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.5340 -1.1618 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0673 1.5574 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1273 -3.0707 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7018 -3.1394 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3665 3.5844 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3388 3.1009 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4351 -3.5156 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0096 -3.5844 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 5 1 0 0 4 6 1 0 0 5 1 1 0 0 6 3 1 0 0 7 15 1 0 0 8 4 2 0 0 9 1 1 0 0 10 2 1 0 0 11 8 1 0 0 12 7 1 0 0 13 1 1 0 0 14 9 1 0 0 15 16 1 0 0 16 4 1 0 0 17 3 2 0 0 18 13 1 0 0 19 12 2 0 0 20 6 2 0 0 21 9 1 0 0 22 12 1 0 0 23 11 1 0 0 24 2 1 0 0 25 2 1 0 0 26 22 1 0 0 27 23 1 0 0 18 10 1 0 0 14 10 1 0 0 11 7 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 M END > 396.541 > SC-5115 > C21H32O5S > 4-[1-(2-Hydroxy-7,7-dimethyl-bicyclo[2.2.1]hept-1-ylmethanesulfinyl)-vinyl]-2-methoxy-cyclohex-3-ene carboxylic acid methyl ester $$$$ CDXL12 27 29 0 0 0 0 0 0 0 0999 V2000 -1.4289 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 0.4125 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8579 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8579 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -2.4750 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4290 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8078 -1.6504 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0933 -2.0629 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0933 -1.2379 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5723 -0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 2.4750 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.8579 1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.5723 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 1 0 0 1 6 1 0 0 7 8 1 0 0 2 7 1 0 0 9 10 2 0 0 11 12 2 0 0 11 13 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 17 18 1 0 0 18 19 1 0 0 14 19 1 0 0 14 20 1 0 0 17 20 1 0 0 20 21 1 0 0 20 22 1 0 0 15 23 1 0 0 13 14 1 0 0 9 11 1 0 0 4 9 1 0 0 24 25 2 0 0 24 26 1 0 0 1 24 1 0 0 26 27 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 M END > 396.541 > SC-5115 > C21H32O5S > 4-[1-(2-Hydroxy-7,7-dimethyl-bicyclo[2.2.1]hept-1-ylmethanesulfinyl)-vinyl]-2-methoxy-cyclohex-3-ene carboxylic acid methyl ester $$$$ CDXL12 30 34 0 0 0 0 0 0 0 0999 V2000 -1.2601 -0.3879 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2601 -1.1994 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5561 -1.6345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1479 -1.1994 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1479 -0.3879 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5561 0.0421 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0130 -0.3879 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0130 -1.1994 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6096 0.2087 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8245 -1.1994 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4210 -0.6027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6358 -1.1994 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4210 -1.7957 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9859 0.7460 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6900 0.3162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5015 0.5312 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3220 1.2357 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4341 0.9056 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0980 1.3951 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0059 2.2150 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2499 2.5452 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4141 2.0555 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3984 1.4605 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9859 2.1749 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3984 2.8894 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2234 2.8894 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6358 2.1749 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2234 1.4605 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0130 -2.0644 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0130 -2.8894 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 15 1 0 0 14 15 1 0 0 1 2 1 0 0 15 16 2 0 0 14 23 1 0 0 14 17 1 0 0 4 8 1 0 0 7 8 1 0 0 2 3 1 0 0 7 9 2 0 0 3 4 1 0 0 8 10 1 0 0 4 5 1 0 0 10 11 1 0 0 5 6 1 0 0 10 12 1 0 0 1 6 1 0 0 10 13 1 0 0 8 29 1 0 0 6 14 1 0 0 5 7 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 20 21 1 0 0 21 22 2 0 0 17 22 1 0 0 23 24 2 0 0 24 25 1 0 0 25 26 2 0 0 26 27 1 0 0 27 28 2 0 0 23 28 1 0 0 29 30 3 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 M END > 397.509 > CP/4V-016 > C27H27NO2 > 4-tert-Butyl-3,9-dioxo-10,10-diphenyl-tricyclo[6.2.0.02,5]decane-4-carbonitrile $$$$ CDXL12 29 33 0 0 0 0 0 0 0 0999 V2000 -2.5104 -1.2312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5104 -0.4062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.9395 -1.2312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3646 0.8187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2229 -1.6437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0896 -0.4062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8021 0.0063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3854 -0.0062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8021 -1.6437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0896 -1.2312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3521 1.2187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2229 0.0063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0771 1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7979 0.8312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.9395 -0.4062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5146 0.4187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3646 2.0437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3729 1.6437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3229 -0.4312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8104 -2.4687 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0604 0.7937 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0396 -0.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7896 2.0187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0854 2.4437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3479 2.4687 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5146 2.4187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2229 1.9979 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2104 1.1729 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9395 2.3979 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 8 1 0 0 5 1 1 0 0 6 10 1 0 0 7 2 1 0 0 8 6 1 0 0 9 1 1 0 0 10 9 1 0 0 11 4 1 0 0 12 2 1 0 0 13 14 1 0 0 14 7 1 0 0 15 3 1 0 0 16 2 1 0 0 17 11 1 0 0 18 4 1 0 0 19 8 1 0 0 9 20 1 1 0 21 22 1 0 0 22 19 1 0 0 23 24 1 0 0 24 17 1 0 0 25 17 1 0 0 26 23 1 0 0 27 26 1 0 0 28 27 1 0 0 29 27 1 0 0 5 3 1 0 0 15 12 1 0 0 6 7 1 0 0 13 4 1 0 0 11 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 M END > 398.707 > CP/2V-028 > C29H50 > 4-(1,5-Dimethyl-hexyl)-5,12,14-trimethyl-hexadecahydro-cyclopropa[13,17]cyclopenta[a]phenanthrene $$$$ CDXL12 29 32 0 0 0 0 0 0 0 0999 V2000 2.4197 -0.2121 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7022 -0.6195 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6974 -1.4428 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4093 -1.8595 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1275 -1.4470 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1288 -0.6251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9975 0.6194 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9933 -0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4267 0.6122 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7119 1.0317 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.1462 1.0202 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2823 1.0349 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2845 1.8620 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.5824 1.0382 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5833 -0.6106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8699 -0.2021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4339 0.6249 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4356 -0.2051 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1559 -0.6209 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8672 0.6229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2931 0.6277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2935 -0.1957 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.0768 -0.4499 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -4.5606 0.2166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.0762 0.8826 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.8430 -1.8620 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 4.5575 -1.4494 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.8462 -0.2135 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 4.5606 -0.6260 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 15 22 1 0 0 16 20 1 0 0 3 4 2 0 0 4 5 1 0 0 7 10 1 0 0 16 19 1 0 0 17 18 1 0 0 18 19 1 0 0 8 2 1 0 0 21 22 2 0 0 1 9 1 0 0 9 10 1 0 0 6 28 1 0 0 5 26 1 0 0 2 3 1 0 0 22 23 1 0 0 23 24 1 0 0 24 25 1 0 0 25 21 1 0 0 17 12 1 0 0 9 11 2 0 0 5 6 2 0 0 7 12 1 0 0 6 1 1 0 0 12 13 2 0 0 7 8 1 0 0 21 14 1 0 0 14 20 2 0 0 1 2 2 0 0 16 15 2 0 0 26 27 1 0 0 28 29 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 M END > 399.394 > SC-2002 > C21H21NO7 > 7,8-Dimethoxy-1-oxo-isochroman-3-carboxylic acid (2-benzo[1,3]dioxol-5-yl-ethyl)-amide $$$$ CDXL12 29 30 0 0 0 0 0 0 0 0999 V2000 1.2421 0.3590 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4821 -0.3549 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6554 -0.3549 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4155 0.3590 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 2.8954 -1.0688 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 2.8954 1.7911 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 2.4821 1.0729 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6554 1.0729 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8954 0.3590 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0021 -0.3549 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 3.7179 -1.0688 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 3.7179 1.7911 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 2.4821 -1.7911 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0021 1.0729 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4821 2.5051 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2421 -1.0688 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.2379 -1.0688 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.8246 -1.7911 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0646 -1.0688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2379 -2.5051 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4779 -1.7911 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0646 -2.5051 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0021 -1.7911 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4779 -0.3549 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3045 -1.7911 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4155 -1.0688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4155 -2.5051 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3045 -0.3549 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.7179 -1.0688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 2 0 0 3 1 1 0 0 4 1 1 0 0 5 2 1 0 0 6 7 1 0 0 7 8 1 0 0 8 1 2 0 0 9 7 2 0 0 10 4 1 0 0 11 5 1 0 0 12 6 1 0 0 13 5 2 0 0 14 4 2 0 0 15 6 2 0 0 16 3 1 0 0 9 2 1 0 0 18 17 1 0 0 19 17 2 0 0 20 18 2 0 0 21 19 1 0 0 22 21 2 0 0 23 18 1 0 0 24 19 1 0 0 25 21 1 0 0 26 23 1 0 0 27 23 1 0 0 28 24 2 0 0 29 28 1 0 0 20 22 1 0 0 25 29 2 0 0 M CHG 6 4 1 5 1 6 1 10 -1 11 -1 12 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 M END > 400.342 > SC-1316 > C18H16N4O7 > 2-Isopropyl Quinoline Picrate $$$$ CDXL12 30 33 0 0 0 0 0 0 0 0999 V2000 -2.3733 0.4574 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3733 -0.3676 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2322 0.0209 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5095 -0.3676 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5095 0.4574 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4414 0.8699 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8967 1.4557 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1016 -1.0790 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5141 -1.7935 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3391 -1.7935 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3391 -3.2223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5141 -3.2223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7516 -2.5078 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1016 -2.5078 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7234 -1.0790 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1359 -1.7935 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3733 -1.0790 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9609 -0.3644 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9609 -1.7935 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1359 -0.3644 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0717 1.0432 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1449 1.8392 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6700 0.8854 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4339 2.4271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2141 3.2223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0717 -0.1225 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8683 0.0918 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1409 -0.9197 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0801 0.8893 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8766 1.1045 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 21 1 0 0 1 6 1 0 0 3 2 1 6 0 3 4 1 0 0 4 5 1 0 0 6 5 1 1 0 3 7 1 0 0 6 7 1 0 0 1 2 2 0 0 4 8 2 0 0 8 15 1 0 0 8 9 1 0 0 5 26 1 0 0 13 11 2 0 0 12 14 2 0 0 9 10 2 0 0 11 12 1 0 0 9 14 1 0 0 10 13 1 0 0 19 17 2 0 0 18 20 2 0 0 15 16 2 0 0 17 18 1 0 0 15 20 1 0 0 16 19 1 0 0 21 22 1 0 0 21 23 2 0 0 22 24 1 0 0 24 25 1 0 0 29 30 1 0 0 26 27 1 0 0 26 28 2 0 0 27 29 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 M END > 402.482 > CP/4V-003 > C26H26O4 > 3-Benzhydrylidene-bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylic acid diethyl ester $$$$ CDXL12 31 35 0 0 0 0 0 0 0 0999 V2000 -3.1911 0.1783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1911 -0.6324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4884 -1.0648 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7857 -0.6324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7857 0.1783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4884 0.6106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0832 0.6106 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.9750 -0.8487 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4886 0.0161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0832 1.4214 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3221 -0.2001 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7160 -0.9249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9133 0.3953 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.5410 -0.9231 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9519 -0.2076 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7769 -0.2058 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1911 -0.9194 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7801 -1.6347 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9551 -1.6367 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3052 -1.6404 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7192 -2.3540 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3084 -3.0694 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5166 -3.0713 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9308 -2.3578 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5198 -1.6423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3687 1.8339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3458 1.4214 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0602 1.8339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0602 2.6588 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3458 3.0713 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3687 2.6588 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 7 1 0 0 1 2 2 0 0 4 8 1 0 0 2 3 1 0 0 7 9 1 0 0 8 9 2 0 0 3 4 2 0 0 7 10 1 0 0 10 26 1 0 0 4 5 1 0 0 9 11 1 0 0 5 6 2 0 0 11 12 1 0 0 12 20 1 0 0 12 14 1 0 0 1 6 1 0 0 11 13 2 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 14 19 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 23 24 1 0 0 24 25 2 0 0 20 25 1 0 0 26 27 2 0 0 27 28 1 0 0 28 29 2 0 0 29 30 1 0 0 30 31 2 0 0 26 31 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 M END > 402.487 > CP/3V-045 > C28H22N2O > 1-(1-Benzyl-1H-benzoimidazol-2-yl)-2,2-diphenyl-ethanone $$$$ CDXL12 25 26 0 0 0 0 0 0 0 0999 V2000 -0.3641 0.0507 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4603 0.0565 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8198 0.8169 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5489 -0.7929 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2306 0.1576 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1.3034 -1.1269 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1210 -1.2737 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3884 -1.9471 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1378 -2.2812 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6419 0.8842 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3471 1.4946 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7021 2.2397 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5244 2.3070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7766 0.7652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3641 1.4796 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6016 2.1941 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0141 1.4796 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7766 2.1941 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6016 0.7652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9003 -0.8781 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7253 -0.8781 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7253 -2.3070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9003 -2.3070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1378 -1.5926 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4878 -1.5926 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 10 2 0 0 2 5 1 0 0 3 11 1 0 0 1 2 1 0 0 11 12 1 0 0 1 20 1 0 0 12 13 1 0 0 4 6 1 0 0 1 14 1 0 0 4 7 2 0 0 6 8 1 0 0 2 3 1 0 0 8 9 1 0 0 2 4 1 0 0 14 15 2 0 0 16 17 1 0 0 14 19 1 0 0 15 18 1 0 0 18 16 2 0 0 17 19 2 0 0 20 21 2 0 0 22 23 1 0 0 20 25 1 0 0 21 24 1 0 0 24 22 2 0 0 23 25 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > 405.282 > CP/1V-032 > C20H21BrO4 > 2-Benzhydryl-2-bromo-malonic acid diethyl ester $$$$ CDXL12 31 35 0 0 0 0 0 0 0 0999 V2000 -3.1379 2.2489 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1379 1.3938 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4464 0.9608 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7443 1.3938 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7443 2.2489 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4464 2.6238 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0852 0.0582 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0852 -0.7972 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3883 -1.1772 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6967 -0.7972 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6967 0.0582 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3883 0.4329 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1583 0.8077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5670 0.2694 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.2354 0.2694 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6630 -0.4804 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6155 1.0031 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.5141 1.5099 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.5143 2.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2505 -1.1949 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5745 -1.1949 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9870 -1.9093 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5745 -2.6238 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2505 -2.6238 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6630 -1.9093 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4879 -0.4804 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9005 -1.1949 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7254 -1.1949 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1379 -0.4804 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7254 0.2340 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9005 0.2340 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 13 14 1 0 0 18 19 1 0 0 1 2 2 0 0 14 15 1 0 0 2 3 1 0 0 15 16 1 0 0 16 26 1 0 0 16 20 1 0 0 3 4 2 0 0 15 17 2 0 0 4 5 1 0 0 5 6 2 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 7 12 1 0 0 3 12 1 0 0 1 6 1 0 0 4 13 1 0 0 11 13 1 0 0 13 18 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 23 24 1 0 0 24 25 2 0 0 20 25 1 0 0 26 27 2 0 0 27 28 1 0 0 28 29 2 0 0 29 30 1 0 0 30 31 2 0 0 26 31 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 M END > 405.488 > CP/5V-009 > C28H23NO2 > N-(9-Methoxy-9H-fluoren-9-yl)-2,2-diphenyl-acetamide $$$$ CDXL12 32 38 0 0 0 0 0 0 0 0999 V2000 -0.7131 0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7183 0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6462 0.0265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5137 0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0239 -0.4241 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0239 0.4241 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2029 0.8005 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2506 -0.7900 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2029 0.6415 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1446 -0.6309 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8868 -0.2651 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8868 0.4241 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8868 0.2651 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9451 -0.4241 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0239 1.2194 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0239 -1.2194 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.2029 1.6436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2506 -1.6436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2029 1.4368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1446 -1.4845 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.6343 -0.7900 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.6343 0.6415 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.6343 0.8005 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5761 -0.6309 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8868 2.0147 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8868 1.8557 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8868 -1.8557 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9451 -2.0147 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.6343 1.4368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5761 -1.4845 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.6343 1.6436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.6343 -1.6436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 6 1 0 0 3 1 2 0 0 4 2 2 0 0 5 1 1 0 0 6 1 1 0 0 7 3 1 0 0 8 4 1 0 0 9 4 1 0 0 10 3 1 0 0 11 10 2 0 0 12 7 2 0 0 13 9 2 0 0 14 8 2 0 0 15 6 2 0 0 16 5 2 0 0 17 7 1 0 0 18 8 1 0 0 19 9 1 0 0 20 10 1 0 0 21 14 1 0 0 22 13 1 0 0 23 12 1 0 0 24 11 1 0 0 25 17 2 0 0 26 19 2 0 0 27 20 2 0 0 28 18 2 0 0 29 26 1 0 0 30 27 1 0 0 31 25 1 0 0 32 28 1 0 0 5 2 1 0 0 11 12 1 0 0 13 14 1 0 0 30 24 2 0 0 23 31 2 0 0 29 22 2 0 0 21 32 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 V 32 31 M END > 408.447 > CP/6V-055 > C30H16O2 > 2,4-Bis-fluoren-9-ylidene-cyclobutane-1,3-dione $$$$ CDXL12 30 32 0 0 0 0 0 0 0 0999 V2000 0.0507 0.0801 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6486 -0.3469 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6486 -0.5125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0507 0.8968 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6486 -1.3878 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6486 1.3345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4172 0.0801 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4172 0.8968 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0507 -1.9323 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3638 -1.7615 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0738 -1.3878 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0097 -1.7135 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6486 -1.5533 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2571 -2.1459 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0738 -0.5125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.0097 -0.8968 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3638 -0.1281 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4652 -0.7367 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7607 1.3345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6486 2.1513 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1219 1.3345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1219 -0.3469 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5419 -2.5302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6486 -2.5302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8265 -1.7615 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7198 -2.1459 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0507 2.5302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7607 2.1513 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8265 0.8968 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8265 0.0801 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 3 1 0 0 6 4 2 0 0 7 2 1 0 0 8 6 1 0 0 9 5 1 0 0 10 5 1 0 0 11 10 1 0 0 12 14 1 0 0 13 9 1 0 0 14 13 1 0 0 15 11 2 0 0 16 12 2 0 0 17 3 1 0 0 18 3 1 0 0 19 4 1 0 0 20 6 1 0 0 21 8 2 0 0 22 7 2 0 0 23 9 1 0 0 24 9 1 0 0 25 11 1 0 0 26 12 1 0 0 27 28 1 0 0 28 19 2 0 0 29 21 1 0 0 30 22 1 0 0 8 7 1 0 0 20 27 2 0 0 30 29 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 M END > 409.518 > CP/8V-061 > C25H31NO4 > Acetic acid 3-acetoxy-1-[1-(5,6-dihydro-phenanthridin-6-yl)-1-methyl-ethyl]-2,2-dimethyl-propyl este r $$$$ CDXL12 32 36 0 0 0 0 0 0 0 0999 V2000 0.0053 0.5779 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5781 -0.0003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.5890 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5886 -0.0055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0052 1.4028 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0053 -1.4080 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4054 -0.0026 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4054 0.0026 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8179 0.7171 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4054 1.4315 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6429 2.1461 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0554 1.4315 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8179 2.1461 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6429 0.7171 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8179 -0.7119 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6429 -0.7119 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6429 -2.1408 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8179 -2.1408 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0554 -1.4263 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4054 -1.4263 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8179 -0.7171 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4054 -1.4315 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6429 -2.1461 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0554 -1.4315 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8179 -2.1461 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6429 -0.7171 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8179 0.7119 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6429 0.7119 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6429 2.1408 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8179 2.1408 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0554 1.4263 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4054 1.4263 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 4 7 2 0 0 3 4 1 0 0 2 8 2 0 0 7 21 1 0 0 7 27 1 0 0 8 15 1 0 0 8 9 1 0 0 4 1 1 0 0 1 5 2 0 0 1 2 1 0 0 3 6 2 0 0 9 10 2 0 0 11 12 1 0 0 9 14 1 0 0 10 13 1 0 0 13 11 2 0 0 12 14 2 0 0 15 16 2 0 0 17 18 1 0 0 15 20 1 0 0 16 19 1 0 0 19 17 2 0 0 18 20 2 0 0 24 26 2 0 0 21 22 2 0 0 23 24 1 0 0 21 26 1 0 0 22 25 1 0 0 25 23 2 0 0 30 32 2 0 0 27 28 2 0 0 29 30 1 0 0 27 32 1 0 0 28 31 1 0 0 31 29 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 V 32 31 M END > 412.479 > CP/1V-001 > C30H20O2 > 2,4-Dibenzhydrylidene-cyclobutane-1,3-dione $$$$ CDXL12 32 35 0 0 0 0 0 0 0 0999 V2000 -3.7487 0.7539 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.4631 1.1664 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -5.1756 0.7541 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -5.1747 -0.0709 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.4555 -0.4816 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.7460 -0.0668 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.7611 -0.7456 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.4714 -1.1581 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5.1817 -0.7493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5.1830 0.0720 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.4679 0.4828 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.7605 0.0716 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0145 0.3830 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0104 -0.4421 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7937 -0.7010 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2820 -0.0360 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8005 0.6339 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7532 0.6850 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2761 0.0436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8270 -0.6474 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9729 1.4875 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0020 -1.4958 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7978 -1.7083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3812 -1.1208 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.0103 -2.5041 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7729 1.7041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3604 1.1208 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.9896 2.5041 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.1769 -1.3333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1603 1.3375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -5.8936 -0.4792 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 5.8936 0.4917 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 15 16 1 0 0 16 17 1 0 0 17 13 1 0 0 8 9 1 0 0 4 5 1 0 0 9 10 2 0 0 13 18 1 0 0 18 19 1 0 0 19 20 1 0 0 20 14 1 0 0 2 3 1 0 0 18 21 1 1 0 10 11 1 0 0 15 22 1 1 0 5 6 2 0 0 22 23 1 0 0 11 12 2 0 0 23 24 1 0 0 12 7 1 0 0 23 25 2 0 0 13 14 1 0 0 21 26 1 0 0 6 1 1 0 0 26 27 1 0 0 1 2 2 0 0 26 28 2 0 0 3 4 2 0 0 24 29 1 0 0 29 7 1 0 0 7 8 2 0 0 27 30 1 0 0 30 1 1 0 0 4 31 1 0 0 14 15 1 0 0 10 32 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 V 32 31 M END > 416.259 > CP-2077 > C22N4O6 $$$$ CDXL12 32 32 0 0 0 0 0 0 0 0999 V2000 3.9659 -0.0001 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -2.7545 0.4719 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7656 1.2969 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0602 1.7125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3439 1.3032 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3328 0.4783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0382 0.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3107 -1.1717 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.0270 -0.7624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8430 2.5533 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1376 2.9689 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2586 3.2586 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4338 3.2697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5944 -0.7624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1731 -1.1717 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1731 -1.9904 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8895 -2.3997 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6058 -1.9904 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6058 -1.1717 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8895 -0.7624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3221 -2.3997 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3221 -3.2697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1409 -2.3997 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7316 -3.1162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8225 -1.7346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8225 -2.5022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5369 -2.9147 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.9659 -2.9147 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2514 -2.5022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1080 -2.9147 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3209 -2.9147 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3935 -2.5022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 8 25 1 0 0 25 26 1 0 0 10 13 1 0 0 2 7 1 0 0 8 14 1 0 0 14 15 1 0 0 2 3 2 0 0 8 9 1 0 0 7 9 1 0 0 3 4 1 0 0 4 10 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 15 20 1 0 0 4 5 2 0 0 18 21 1 0 0 10 11 1 0 0 21 22 1 0 0 5 6 1 0 0 21 23 1 0 0 10 12 1 0 0 21 24 1 0 0 6 7 2 0 0 26 27 1 0 0 26 30 1 0 0 27 29 1 0 0 28 29 1 0 0 30 32 1 0 0 31 32 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 V 32 31 M END > 417.758 > CP-1074 > C28ClNO2 > Bis-(4-tert-butyl-benzyl)-(2,2-diethoxy-ethyl)-amine Hydrochloride $$$$ CDXL12 30 31 0 0 0 0 0 0 0 0999 V2000 -1.4524 -1.3944 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7671 -1.7634 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0819 -1.3944 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0819 -0.5509 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7671 -0.1820 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4524 -0.5509 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1903 -0.1820 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6035 -0.1820 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3414 -0.5509 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8757 0.2398 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0867 1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.8774 1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.1937 0.2398 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5611 -0.2874 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6035 0.6615 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4576 -1.3205 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8283 -1.8540 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.2342 -1.5987 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.6404 -1.3435 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8636 -1.0652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0161 -0.0447 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9173 0.7743 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.7748 -0.3687 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 4.1937 -0.1976 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4350 0.1265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1345 1.0305 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -0.8230 0.5760 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1838 1.8540 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -2.1903 -1.7634 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.8788 -1.3088 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 10 14 1 0 0 6 7 1 0 0 8 15 1 0 0 15 26 1 0 0 1 29 1 0 0 1 2 2 0 0 4 8 1 0 0 2 3 1 0 0 8 9 1 0 0 9 16 1 0 0 9 21 1 0 0 3 4 2 0 0 16 17 2 0 0 16 18 1 0 0 18 20 1 0 0 19 20 1 0 0 21 22 2 0 0 21 23 1 0 0 23 25 1 0 0 24 25 1 0 0 26 27 2 0 0 26 28 1 0 0 29 30 1 0 0 M CHG 2 26 1 28 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 M END > 423.457 > CP-1159 > C21H29NO8 > 2-[1-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-nitro-ethyl]-malonic acid diethyl ester $$$$ CDXL12 31 34 0 0 0 0 0 0 0 0999 V2000 0.3582 0.4036 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3474 -0.8364 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3474 0.8364 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3582 -0.4036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0582 0.8364 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3474 -1.6542 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3474 1.6542 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0582 1.6542 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3582 -2.0337 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0582 -0.8364 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1063 0.4036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1063 -0.4036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3582 2.0818 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0582 -1.6542 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7638 0.4036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1063 -2.0337 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7638 -2.0337 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3582 2.8995 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1651 1.0555 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7802 2.4078 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2186 1.6542 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8760 -0.9968 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7638 -0.4036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8065 0.8364 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8065 -0.8364 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1967 -0.3020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5174 0.8364 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8065 -1.6542 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1063 -2.8995 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5174 0.4036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5174 -0.4036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 4 1 0 0 3 1 1 0 0 4 1 1 0 0 5 1 1 0 0 6 2 1 0 0 7 3 1 0 0 8 5 1 0 0 9 14 1 0 0 10 4 1 0 0 11 3 1 0 0 12 2 1 0 0 13 8 1 0 0 14 10 1 0 0 15 5 2 0 0 16 6 2 0 0 17 14 2 0 0 18 13 2 0 0 19 3 1 0 0 20 7 1 0 0 21 7 1 0 0 22 10 1 0 0 23 10 1 0 0 24 11 2 0 0 25 12 2 0 0 26 15 1 0 0 27 15 1 0 0 28 16 1 0 0 29 16 1 0 0 30 24 1 0 0 31 25 1 0 0 13 7 1 0 0 12 11 1 0 0 9 6 1 0 0 31 30 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 M END > 424.533 > CP/10V-054 > C25H32N2O4 > 1,5-Diisopropylidene-4,4,8,8,8a-pentamethyl-4,4a,8,8a-tetrahydro-2,6-dioxa-4b,12b-diaza-triphenylene -3,7-dione $$$$ CDXL12 30 30 0 0 0 0 0 0 0 0999 V2000 -0.7132 0.4152 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7132 -0.4152 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7186 -0.4152 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7186 0.4152 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.8304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4266 0.8357 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4266 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -1.6448 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4318 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4318 0.8304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0106 1.6607 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7186 2.0653 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4266 1.6607 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1452 -0.4098 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7186 -2.0599 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4318 -1.6448 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1398 0.4152 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7132 -2.0599 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7080 2.0653 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1398 -0.4152 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4266 -1.6448 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4318 1.6501 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1452 0.4312 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8584 0.8357 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1452 -2.0599 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7132 -2.8903 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8584 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1398 2.0653 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7080 2.8903 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 2 1 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 7 5 1 0 0 8 4 1 0 0 9 3 1 0 0 10 2 1 0 0 11 1 1 0 0 12 6 1 0 0 13 12 2 0 0 14 7 2 0 0 15 8 2 0 0 16 9 2 0 0 17 10 2 0 0 18 11 2 0 0 19 9 1 0 0 20 12 1 0 0 21 10 1 0 0 22 8 1 0 0 23 11 1 0 0 24 7 1 0 0 25 24 1 0 0 26 22 1 0 0 27 19 1 0 0 28 21 1 0 0 29 23 1 0 0 30 20 1 0 0 4 3 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 M END > 426.328 > 6237-59-8 > CP/1V-033 > C18H18O12 > Benzene-1,2,3,4,5,6-hexacarboxylic acid hexamethyl ester $$$$ CDXL12 30 33 0 0 0 0 0 0 0 0999 V2000 -1.0729 0.4083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3604 -0.0042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3604 1.6500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0729 1.2333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3521 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3604 0.4083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0646 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7896 -0.0125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4979 2.4833 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3521 -0.8292 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 2.4979 1.6583 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7771 2.8875 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7854 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0646 2.4708 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7896 1.6458 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5021 0.4000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5021 1.2250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0771 -0.0042 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3604 -1.2417 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7854 -0.8375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.2104 2.8958 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.2146 1.2458 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7646 3.7125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.2146 1.6375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3646 -2.0667 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3479 -2.4750 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0771 -2.4667 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0854 -3.2917 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3479 -3.3000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3646 -3.7125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 4 1 0 0 4 1 1 0 0 5 3 1 0 0 6 2 1 0 0 5 7 1 6 0 8 1 2 0 0 9 12 1 0 0 10 2 1 0 0 11 13 1 0 0 12 14 2 0 0 13 7 2 0 0 14 7 1 0 0 15 4 2 0 0 16 8 1 0 0 17 16 2 0 0 6 18 1 6 0 19 10 1 0 0 20 8 1 0 0 21 9 1 0 0 22 11 1 0 0 23 12 1 0 0 24 17 1 0 0 25 19 1 0 0 26 25 2 0 0 27 25 1 0 0 28 27 2 0 0 29 26 1 0 0 30 28 1 0 0 6 5 1 0 0 15 17 1 0 0 11 9 2 0 0 29 30 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 M END > 428.455 > SC-1904 > C22H20O7S > 4-Benzylsulfanyl-2-(3,4,5-trihydroxy-phenyl)-chroman-3,5,7-triol $$$$ CDXL12 33 36 0 0 0 0 0 0 0 0999 V2000 -1.6592 1.6588 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8157 1.6588 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2865 1.0772 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2865 0.2859 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2865 -0.5577 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3999 -0.9244 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8397 -1.5821 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0255 -0.9244 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4525 1.5017 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6629 -1.5278 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1214 -2.2135 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9447 -2.1592 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3093 -1.4193 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8506 -0.7335 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0275 -0.7877 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4751 -2.3221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3480 -2.3763 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7126 -3.1164 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2540 -3.8022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5691 -3.7479 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9338 -3.0079 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0717 0.9444 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8968 0.9444 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3093 0.2300 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8968 -0.4845 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0717 -0.4845 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6592 0.2300 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0717 2.3733 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6592 3.0877 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0717 3.8022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8968 3.8022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3093 3.0877 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8968 2.3733 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 9 2 0 0 3 4 1 0 0 1 28 1 0 0 4 5 1 0 0 1 22 1 0 0 5 6 1 0 0 6 7 2 0 0 7 16 1 0 0 7 10 1 0 0 2 3 1 0 0 5 8 2 0 0 1 2 2 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 16 21 1 0 0 22 23 2 0 0 23 24 1 0 0 24 25 2 0 0 25 26 1 0 0 26 27 2 0 0 22 27 1 0 0 28 33 1 0 0 28 29 2 0 0 29 30 1 0 0 30 31 2 0 0 31 32 1 0 0 32 33 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 V 32 31 V 33 32 M END > 430.494 > CP/1V-040 > C30H22O3 > 3,3-Diphenyl-acrylic anhydride $$$$ CDXL12 33 36 0 0 0 0 0 0 0 0999 V2000 -0.7112 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7164 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4277 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7164 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4277 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -2.0573 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4277 -2.0573 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1421 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1421 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5711 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5711 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8566 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8566 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1421 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4277 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7132 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1421 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7132 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1421 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8566 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5711 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8566 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5711 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1421 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7132 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4277 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1421 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7132 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1421 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 16 1 0 0 7 10 1 0 0 2 4 2 0 0 6 8 2 0 0 6 9 1 0 0 1 5 2 0 0 5 22 1 0 0 5 28 1 0 0 2 3 1 0 0 3 6 1 0 0 1 2 1 0 0 3 7 2 0 0 10 11 2 0 0 12 13 1 0 0 10 15 1 0 0 11 14 1 0 0 14 12 2 0 0 13 15 2 0 0 16 17 2 0 0 18 19 1 0 0 16 21 1 0 0 17 20 1 0 0 20 18 2 0 0 19 21 2 0 0 22 23 2 0 0 24 25 1 0 0 22 27 1 0 0 23 26 1 0 0 26 24 2 0 0 25 27 2 0 0 28 29 2 0 0 30 31 1 0 0 28 33 1 0 0 29 32 1 0 0 32 30 2 0 0 31 33 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 V 32 31 V 33 32 M END > 430.494 > CP/1V-027 > C30H22O3 > 2-Benzhydrylidene-3-oxo-5,5-diphenyl-pent-4-enoic acid $$$$ CDXL12 33 36 0 0 0 0 0 0 0 0999 V2000 -2.5025 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7848 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5025 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3575 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7876 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5025 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2148 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2148 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5025 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0698 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3575 1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3575 -0.2063 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0698 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.9298 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2148 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7848 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2148 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2148 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7876 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2148 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9298 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2148 -2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2148 2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7876 2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7848 -2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.6421 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9298 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.6421 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.9298 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5025 -2.6813 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.6421 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.6421 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5025 2.6813 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 5 2 0 0 4 10 1 0 0 5 13 1 0 0 6 1 1 0 0 7 1 1 0 0 8 3 1 0 0 9 3 1 0 0 10 2 1 0 0 11 4 2 0 0 12 4 1 0 0 13 12 1 0 0 14 7 2 0 0 15 6 2 0 0 16 6 1 0 0 17 7 1 0 0 18 9 2 0 0 19 9 1 0 0 20 8 2 0 0 21 8 1 0 0 22 15 1 0 0 23 18 1 0 0 24 19 2 0 0 25 16 2 0 0 26 14 1 0 0 27 20 1 0 0 28 21 2 0 0 29 17 2 0 0 30 25 1 0 0 31 28 1 0 0 32 29 1 0 0 33 24 1 0 0 32 26 2 0 0 22 30 2 0 0 23 33 2 0 0 27 31 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 V 32 31 V 33 32 M END > 430.537 > SC-3512 > C31H26O2 > 4,4-Diphenyl-but-3-enoic acid 3,3-diphenyl-allyl ester $$$$ CDXL12 33 36 0 0 0 0 0 0 0 0999 V2000 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5007 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.2063 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.5007 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -1.4437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -2.2687 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5007 -2.6813 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2151 -2.2687 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2151 -1.4437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2151 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.9296 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.6441 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.6441 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.9296 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2151 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 2.6813 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2151 2.2688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2151 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2151 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9296 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.6441 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.6441 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9296 -1.4437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2151 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 2 0 0 1 5 2 0 0 1 6 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 7 12 2 0 0 4 7 1 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 13 18 2 0 0 4 13 1 0 0 19 20 1 0 0 20 21 2 0 0 22 23 1 0 0 23 24 2 0 0 24 25 1 0 0 25 26 2 0 0 26 27 1 0 0 22 27 2 0 0 21 22 1 0 0 28 29 1 0 0 29 30 2 0 0 30 31 1 0 0 31 32 2 0 0 32 33 1 0 0 28 33 2 0 0 21 28 1 0 0 6 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 V 32 31 V 33 32 M END > 430.537 > SC-3512 > C31H26O2 > 4,4-Diphenyl-but-3-enoic acid 3,3-diphenyl-allyl ester $$$$ OMe CDXL12 31 32 0 0 0 0 0 0 0 0999 V2000 -2.0830 0.9010 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0842 0.0736 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3694 -0.3393 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6530 0.0741 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6559 0.9046 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3712 1.3137 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6580 -0.4956 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6544 -1.3210 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3686 -1.7322 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0833 -1.3186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0794 -0.4893 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3646 -0.0818 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0571 1.3198 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7716 0.9073 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0571 2.1447 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6574 2.5572 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0608 -1.7322 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7753 -1.3198 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0608 -2.5572 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3598 0.7432 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0693 1.1640 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7990 -0.3383 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.5134 0.0742 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7990 -1.7289 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.5134 -1.3165 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7917 -0.0732 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.5061 -0.4857 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3696 -1.1643 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.0840 -1.5768 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7976 1.3133 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.5120 0.9008 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 10 11 1 0 0 5 6 2 0 0 11 12 2 0 0 12 7 1 0 0 8 17 1 0 0 11 26 1 0 0 10 24 1 0 0 12 20 1 0 0 4 7 1 0 0 6 1 1 0 0 1 30 1 0 0 2 22 1 0 0 3 28 1 0 0 5 13 1 0 0 1 2 2 0 0 3 4 2 0 0 7 8 2 0 0 8 9 1 0 0 4 5 1 0 0 9 10 2 0 0 2 3 1 0 0 13 14 2 0 0 13 15 1 0 0 15 16 1 0 0 17 18 1 0 0 17 19 2 0 0 20 21 1 0 0 22 23 1 0 0 24 25 1 0 0 26 27 1 0 0 28 29 1 0 0 30 31 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 M END > 436.409 > SC-2013 > C21H24O10 > 4,5,6,4',5',6'-Hexamethoxy-biphenyl-2,2'-dicarboxylic acid $$$$ CDXL12 33 37 0 0 0 0 0 0 0 0999 V2000 -0.1229 0.4979 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.6104 -0.1646 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6021 1.1729 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7021 -0.3271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7021 0.4979 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6979 -1.1521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3896 0.9146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3979 0.0896 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5271 -0.3271 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6896 -1.9771 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5229 -1.1521 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.2354 -0.7396 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5146 -1.9771 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.2271 -2.3896 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5146 -2.8021 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6104 1.9979 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6146 -0.9896 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6896 -2.8021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7021 1.3229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1021 -0.3229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1021 1.3354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8146 -0.1521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8146 -1.3229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8104 -1.8021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8104 -2.9729 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4146 1.7354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0146 1.7271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8146 0.9229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8146 0.0896 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0229 2.5521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4104 2.5646 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6896 2.9729 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5271 0.4979 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 5 1 0 0 5 1 1 0 0 6 4 1 0 0 7 3 1 0 0 8 2 1 0 0 9 4 1 0 0 10 6 1 0 0 11 6 1 0 0 12 9 1 0 0 13 10 1 0 0 14 13 1 0 0 15 18 1 0 0 16 3 2 0 0 17 2 2 0 0 18 10 1 0 0 19 5 1 0 0 20 8 2 0 0 21 7 2 0 0 22 12 1 0 0 23 12 1 0 0 24 14 1 0 0 25 14 1 0 0 26 19 2 0 0 27 19 1 0 0 28 21 1 0 0 29 20 1 0 0 30 27 2 0 0 31 26 1 0 0 32 30 1 0 0 33 5 1 0 0 7 8 1 0 0 11 12 1 0 0 28 29 2 0 0 31 32 2 0 0 15 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 V 32 31 V 33 32 M END > 437.485 > SC-5020 > C25H27NO6 > 2-(2,3,4,5-Tetramethoxy-1-phenyl-pentyl)-isoindole-1,3-dione $$$$ CDXL12 33 37 0 0 0 0 0 0 0 0999 V2000 -0.3860 -0.9317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0959 -0.5093 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8132 -0.9169 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8190 -1.7436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1015 -2.1609 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3871 -1.7509 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0785 0.5063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1343 -0.2904 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9576 -0.3343 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2538 0.4353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6135 0.9547 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7844 1.7493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7886 0.9236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6426 1.7421 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0712 2.1609 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2122 1.7452 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2134 0.9171 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4980 0.5038 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4998 2.1584 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0516 0.6484 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6310 0.0641 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4282 0.2767 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.6433 1.0749 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0549 1.6604 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2599 1.4449 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5362 -2.1528 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.2507 -1.7403 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9289 0.5047 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.6433 0.9172 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9275 2.1579 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.6419 1.7454 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5255 -0.4991 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.2400 -0.9116 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 7 1 0 0 12 13 1 0 0 12 15 1 0 0 13 7 1 0 0 11 14 1 0 0 14 15 2 0 0 16 17 2 0 0 17 18 1 0 0 18 13 2 0 0 12 19 2 0 0 19 16 1 0 0 8 1 1 0 0 10 20 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 23 24 1 0 0 24 25 2 0 0 25 20 1 0 0 16 30 1 0 0 17 28 1 0 0 3 32 1 0 0 4 26 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 7 8 2 0 0 26 27 1 0 0 28 29 1 0 0 30 31 1 0 0 32 33 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 V 32 31 V 33 32 M END > 439.502 > 3-085 > C28H25NO4 > 1-(3,4-Dimethoxy-phenyl)-8,9-dimethoxy-3-phenyl-pyrrolo[2,1-a]isoquinoline $$$$ CDXL12 32 34 0 0 0 0 0 0 0 0999 V2000 0.0062 1.6520 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0270 -1.6562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7229 2.0645 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7395 -2.0604 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7062 2.0645 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7312 -2.0604 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4270 0.8270 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4354 0.8270 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4437 -0.8229 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4479 -0.8187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7187 -0.3979 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9979 -0.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7270 -1.2229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9937 0.7937 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0062 0.8270 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0395 -0.8312 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4520 -1.6437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4437 -1.6479 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4270 1.6520 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4354 1.6520 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7229 2.8937 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7520 -2.8854 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6729 -2.8979 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7062 2.8937 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0062 3.3062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0437 -3.3062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0437 -0.0062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1729 -0.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1562 0.4187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1562 -0.4062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1562 -0.3979 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1520 0.4270 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 4 1 0 0 3 1 2 0 0 4 17 1 0 0 5 1 1 0 0 6 18 1 0 0 7 19 1 0 0 8 20 1 0 0 9 30 1 0 0 10 31 1 0 0 11 27 1 0 0 12 28 1 0 0 13 11 2 0 0 14 12 2 0 0 15 1 1 0 0 16 2 1 0 0 17 10 1 0 0 18 9 1 0 0 19 5 1 0 0 20 3 1 0 0 21 3 1 0 0 22 4 2 0 0 23 6 1 0 0 24 5 2 0 0 25 24 1 0 0 26 22 1 0 0 27 15 1 0 0 28 16 1 0 0 29 8 1 0 0 30 29 1 0 0 31 32 1 0 0 32 7 1 0 0 21 25 2 0 0 6 2 2 0 0 23 26 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 V 32 31 M END > 440.529 > SC-1706 > C26H32O6 > 23,24-Bis-allyloxy-3,6,14,17-tetraoxa-tricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20- hexaene $$$$ CDXL12 34 38 0 0 0 0 0 0 0 0999 V2000 -0.5808 -0.2181 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5859 -0.2181 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0026 0.3757 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0026 -0.8014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3796 -0.2181 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4426 -0.2181 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9682 0.3757 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9734 0.3757 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0026 -1.5951 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0026 1.1694 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.9682 -0.8014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9734 -0.8014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7671 0.1550 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7580 1.1694 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7580 1.1694 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7724 0.1550 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3414 1.7527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3414 1.7527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3505 0.7437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3505 0.7437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1402 1.5425 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1455 1.5425 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7671 -0.5807 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7580 -1.5951 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7724 -0.5807 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7580 -1.5951 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.7289 2.1311 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.7289 2.1311 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3414 -2.1311 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3505 -1.1694 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3414 -2.1311 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3505 -1.1694 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1402 -1.9209 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1455 -1.9209 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 4 1 0 0 3 1 1 0 0 4 1 1 0 0 5 1 2 0 0 6 2 2 0 0 7 5 1 0 0 8 6 1 0 0 9 4 2 0 0 10 3 2 0 0 11 5 1 0 0 12 6 1 0 0 13 8 2 0 0 14 8 1 0 0 15 7 2 0 0 16 7 1 0 0 17 14 2 0 0 18 15 1 0 0 19 16 2 0 0 20 13 1 0 0 21 17 1 0 0 22 19 1 0 0 23 12 1 0 0 24 12 2 0 0 25 11 2 0 0 26 11 1 0 0 27 21 1 0 0 28 22 1 0 0 29 26 2 0 0 30 23 2 0 0 31 24 1 0 0 32 25 1 0 0 33 31 2 0 0 34 29 1 0 0 2 3 1 0 0 34 32 2 0 0 22 18 2 0 0 33 30 1 0 0 21 20 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 V 32 31 V 33 32 V 34 33 M END > 440.532 > CP/9V-023 > C32H24O2 > 2,4-Bis-(phenyl-p-tolyl-methylene)-cyclobutane-1,3-dione $$$$ CDXL12 33 37 0 0 0 0 0 0 0 0999 V2000 -3.0204 1.0642 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0204 0.1987 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3197 -0.1836 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6134 0.1987 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6134 1.0642 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3197 1.4411 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0204 -1.2667 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0204 -2.1321 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3197 -2.5092 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6134 -2.1321 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6134 -1.2667 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3197 -0.8844 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1779 -0.5073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9655 -1.3197 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1532 -1.3197 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1760 -0.5073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4771 0.0341 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.2821 -2.0208 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8768 -0.0721 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3122 0.6288 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5829 0.3050 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6893 -0.0721 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4771 0.8592 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2374 1.2717 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4771 2.5092 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1916 2.0967 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2374 2.0967 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1916 1.2717 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8768 -0.9375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8768 -1.7626 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.5913 -0.5251 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.0204 -0.5251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3059 -0.9375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 13 17 1 0 0 4 5 1 0 0 15 18 2 0 0 5 6 2 0 0 16 19 1 0 0 16 29 1 0 0 7 8 2 0 0 19 20 1 0 0 8 9 1 0 0 19 21 1 0 0 9 10 2 0 0 19 22 1 0 0 10 11 1 0 0 11 12 2 0 0 7 12 1 0 0 3 12 1 0 0 1 6 1 0 0 17 23 1 0 0 4 13 1 0 0 11 13 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 13 14 1 0 0 23 24 2 0 0 25 26 1 0 0 23 28 1 0 0 24 27 1 0 0 27 25 2 0 0 26 28 2 0 0 29 30 2 0 0 29 31 1 0 0 31 33 1 0 0 32 33 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 V 32 31 V 33 32 M END > 441.518 > CP/6V-029 > C28H27NO4 > spiro[ethyl (4-tert-Butyl-5-oxo-3-phenyl-oxazolidine-4-carboxylate)-2,9'-fluorene] $$$$ CDXL12 33 37 0 0 0 0 0 0 0 0999 V2000 -0.6247 -0.6034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3452 -1.3791 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4790 -1.3529 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7087 -0.5610 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0267 -0.0979 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.8987 -0.1814 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1106 0.0692 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9350 0.8753 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5465 1.4317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3364 1.1763 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5083 0.3707 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1164 -1.2697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8999 -1.0081 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5163 -1.5553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3503 -2.3643 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5625 -2.6232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9495 -2.0742 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7570 -2.1258 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3389 -1.0900 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1365 -1.9060 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9419 -0.4908 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8714 -1.6566 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0073 0.9741 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6937 1.4090 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0596 2.6232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7607 2.1883 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6675 2.2336 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7345 1.3637 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8461 0.2585 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6164 0.5537 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2052 0.7780 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7459 1.3685 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5163 1.6638 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 17 12 1 0 0 5 23 1 0 0 4 29 1 0 0 2 3 1 0 0 3 18 2 0 0 7 8 1 0 0 4 19 1 0 0 3 4 1 0 0 8 9 2 0 0 4 5 1 0 0 19 20 1 0 0 19 21 1 0 0 19 22 1 0 0 9 10 1 0 0 5 1 1 0 0 10 11 2 0 0 11 6 1 0 0 6 13 1 0 0 12 1 1 0 0 12 13 2 0 0 1 7 1 0 0 13 14 1 0 0 1 2 1 0 0 14 15 2 0 0 15 16 1 0 0 6 7 2 0 0 16 17 2 0 0 23 24 2 0 0 25 26 1 0 0 23 28 1 0 0 24 27 1 0 0 27 25 2 0 0 26 28 2 0 0 29 30 1 0 0 29 31 2 0 0 30 32 1 0 0 32 33 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 V 32 31 V 33 32 M END > 441.518 > CP/7V-006 > C28H27NO4 > spiro[ethyl (4-tert-Butyl-5-oxo-3-phenyl-oxazolidine-4-carboxylate)-2,9'-fluorene] $$$$ CDXL12 32 36 0 0 0 0 0 0 0 0999 V2000 1.4080 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4080 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0247 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7370 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6930 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7370 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1203 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4520 -2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8353 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6930 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0247 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0247 -2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1203 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6930 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1643 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4520 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1203 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7473 -2.2303 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.8353 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8353 2.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1643 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5476 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5476 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4080 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4080 1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0247 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7370 -2.4751 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5476 -2.0158 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.5476 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4520 -2.8876 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8353 2.8876 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5476 2.4751 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 5 1 0 0 4 12 1 0 0 5 1 1 0 0 6 3 1 0 0 7 2 1 0 0 8 4 1 0 0 9 19 1 0 0 10 2 1 0 0 11 3 1 0 0 12 14 1 0 0 13 1 1 0 0 14 5 1 0 0 15 8 1 0 0 16 6 1 0 0 17 7 1 0 0 18 15 2 0 0 19 13 1 0 0 20 17 1 0 0 21 16 1 0 0 22 9 1 0 0 23 22 1 0 0 1 24 1 1 0 2 25 1 6 0 3 26 1 1 0 4 27 1 1 0 28 18 1 0 0 9 29 1 1 0 8 30 1 1 0 31 20 1 0 0 32 20 1 0 0 9 7 1 0 0 10 11 1 0 0 6 4 1 0 0 23 20 1 0 0 21 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 V 32 31 M END > 441.732 > SC-5133 > C30H51NO > Friedelin Oxime, $$$$ CDXL12 32 36 0 0 0 0 0 0 0 0999 V2000 -2.8579 -2.0072 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -3.5724 -1.5947 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -0.3572 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -0.7697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -1.5947 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -2.0072 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7144 -1.5947 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -2.0072 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.5947 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.7697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.3572 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -0.7697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8579 -0.3572 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8579 0.4678 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5724 0.8803 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5724 1.7053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8579 2.1178 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 1.7053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 0.8803 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 0.4678 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.8803 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.4678 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.3572 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7144 -0.7697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7144 0.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 1.2928 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4454 2.8322 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2704 2.8322 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5724 0.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -1.1822 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7144 -2.4197 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -2.8322 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 17 18 1 0 0 18 19 1 0 0 14 19 1 0 0 19 20 1 0 0 11 20 1 0 0 20 21 1 0 0 21 22 1 0 0 22 23 1 0 0 10 23 1 0 0 23 24 1 0 0 7 24 1 0 0 3 24 1 0 0 23 25 1 1 0 20 26 1 6 0 17 27 1 0 0 17 28 1 0 0 14 29 1 1 0 11 30 1 1 0 7 31 1 1 0 6 32 1 1 0 1 5 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 V 32 31 M END > 441.732 > SC-5133 > C30H51NO > N-[(3E,4R,4aS,6bR,8aR,12bS,14aS)-4,4a,6b,8a,11,11,12b,14a-octamethyl-docosahydropicen-3-ylidene]hydroxylamine $$$$ CDXL12 28 29 0 0 0 0 0 0 0 0999 V2000 -2.1916 1.1208 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.9083 1.5333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.6199 1.1212 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.6211 0.2949 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.9044 -0.1176 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1866 0.2962 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5499 -1.1208 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 3.2624 -1.5333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9719 -1.1248 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9751 -0.3021 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 3.2627 0.1104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5470 -0.2998 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1832 0.3830 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1790 -0.4420 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9624 -0.7010 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4507 -0.0360 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9691 0.6339 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.5843 0.6849 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1073 0.0435 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6581 -0.6474 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.8041 1.4875 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1708 -1.4958 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.9666 -1.7083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1791 -2.5042 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.6041 1.7042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8208 2.5042 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -4.4082 -0.0333 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 4.4082 0.0125 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 7 8 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 17 13 1 0 0 1 2 1 0 0 13 18 1 0 0 18 19 1 0 0 19 20 1 0 0 20 14 1 0 0 1 6 1 0 0 18 21 1 1 0 2 3 1 0 0 15 22 1 1 0 7 12 1 0 0 22 23 1 0 0 23 7 1 0 0 8 9 1 0 0 23 24 2 0 0 9 10 1 0 0 21 25 1 0 0 25 1 1 0 0 10 11 1 0 0 25 26 2 0 0 11 12 1 0 0 13 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 M END > 443.323 > CP-2072 > C16H28Cl2N4O6 $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 -2.1427 -0.2094 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1439 -1.0367 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4290 -1.4495 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7127 -1.0363 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7156 -0.2057 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4308 0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0026 0.2095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7134 -0.2003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7131 -1.0230 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4282 -1.4326 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1421 -1.0175 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1363 -0.1882 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4206 0.2178 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0058 1.0345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7072 1.4495 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -0.7218 1.4442 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.7919 0.8239 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -2.8588 -1.4486 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 2.8588 -1.4262 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 8 1 0 0 7 14 1 0 0 14 15 1 0 0 14 16 1 0 0 14 17 1 0 0 2 18 1 0 0 11 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 443.388 > 2990-17-2 > 1-012 > C14H9Br2Cl3 > 1-di(4-bromo-phenyl)-2,2,2-trichloroethane $$$$ CDXL12 33 37 0 0 0 0 0 0 0 0999 V2000 -2.2225 0.5476 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5077 0.1348 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5092 -0.6901 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2224 1.3726 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0003 0.2963 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4818 0.9718 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0117 1.6383 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2360 2.4252 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2623 -0.4859 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3068 0.9792 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5095 1.7878 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5094 2.6128 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8817 0.5542 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8866 1.3833 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2283 -1.0958 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.2324 -1.9208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9508 -2.3284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9569 -3.1498 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2464 -3.5697 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.5280 -3.1621 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5202 -2.3345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7193 0.2647 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3068 -0.4497 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5443 -1.1642 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9569 -0.4497 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7193 -1.1642 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5443 0.2647 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0414 2.6041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5990 1.9960 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6522 2.9618 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0946 3.5697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4044 2.1748 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2892 3.3909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 6 7 1 0 0 13 14 2 0 0 7 14 1 0 0 3 15 1 0 0 1 4 2 0 0 15 16 1 0 0 16 17 1 0 0 7 8 1 0 0 5 9 2 0 0 2 3 1 0 0 6 10 1 0 0 16 21 1 0 0 17 18 1 0 0 18 19 1 0 0 19 20 1 0 0 20 21 1 0 0 10 22 1 0 0 8 28 1 0 0 1 2 1 0 0 14 11 1 0 0 11 4 1 0 0 13 5 1 0 0 11 12 1 0 0 2 13 1 0 0 5 6 1 0 0 22 23 2 0 0 24 25 1 0 0 22 27 1 0 0 23 26 1 0 0 26 24 2 0 0 25 27 2 0 0 28 29 2 0 0 30 31 1 0 0 28 33 1 0 0 29 32 1 0 0 32 30 2 0 0 31 33 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 V 32 31 V 33 32 M END > 443.577 > SC-8001 > C29H33NO3 > 2,3-Dibenzyl-4-methyl-7-(tetrahydro-pyran-4-yloxymethyl)-2,3,4,7-tetrahydro-isoindol-1-one $$$$ CDXL12 33 36 0 0 0 0 0 0 0 0999 V2000 -0.0027 -2.0623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7149 -1.6498 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7149 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0027 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7149 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7149 -1.6498 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0027 -2.8871 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0027 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4299 -2.0623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4299 -0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7149 1.6498 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4299 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4299 -2.0623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4299 2.0623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0027 2.0623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4299 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1421 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4299 -2.8871 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1421 -1.6498 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4299 -2.8871 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1421 -1.6498 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0027 2.8871 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1421 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8569 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4299 2.8871 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1421 -3.2996 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8569 -2.0623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8569 -2.0623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1421 -3.2996 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8569 -2.8871 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8569 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8569 -2.8871 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7149 3.2996 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 4 2 0 0 4 8 1 0 0 5 2 1 0 0 6 1 1 0 0 7 1 2 0 0 8 5 1 0 0 9 2 1 0 0 10 5 2 0 0 11 3 1 0 0 12 3 1 0 0 13 6 1 0 0 14 11 2 0 0 15 11 1 0 0 16 12 2 0 0 17 12 1 0 0 18 9 1 0 0 19 9 1 0 0 20 13 1 0 0 21 13 1 0 0 22 15 2 0 0 23 16 1 0 0 24 17 2 0 0 25 14 1 0 0 26 18 1 0 0 27 19 1 0 0 28 21 1 0 0 29 20 1 0 0 30 27 1 0 0 31 24 1 0 0 32 28 1 0 0 33 22 1 0 0 29 32 1 0 0 30 26 1 0 0 23 31 2 0 0 25 33 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 V 32 31 V 33 32 M END > 444.608 > SC-3515 > C29H36N2O2 > 1,3-Dicyclohexyl-1-(4,4-diphenyl-but-3-enoyl)-urea $$$$ CDXL12 33 36 0 0 0 0 0 0 0 0999 V2000 0.7144 0.4125 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 0.8251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 1.6501 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 0.4125 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.8251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 0.8251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 1.6501 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8579 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8579 0.8251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.2868 0.8251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.2868 1.6501 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8579 1.6501 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8579 0.8251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8579 1.6501 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.2868 1.6501 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.2868 0.8251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 2 4 1 0 0 5 6 1 0 0 6 7 1 0 0 7 8 2 0 0 5 9 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 10 15 2 0 0 8 10 1 0 0 16 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 20 21 1 0 0 16 21 2 0 0 8 16 1 0 0 1 5 1 0 0 22 23 1 0 0 23 24 1 0 0 24 25 1 0 0 25 26 1 0 0 26 27 1 0 0 22 27 1 0 0 4 22 1 0 0 28 29 1 0 0 29 30 1 0 0 30 31 1 0 0 31 32 1 0 0 32 33 1 0 0 28 33 1 0 0 1 28 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 V 32 31 V 33 32 M END > 444.608 > SC-3515 > C29H36N2O2 > 1,3-Dicyclohexyl-1-(4,4-diphenyl-but-3-enoyl)-urea $$$$ CDXL12 35 42 0 0 0 0 0 0 0 0999 V2000 -0.4732 -0.0583 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4841 0.1557 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3128 -0.6411 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4841 -0.6411 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1095 -0.8550 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1095 -1.7052 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3128 -1.9726 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2168 -1.3363 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0506 -2.7695 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7462 -2.8764 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2809 -2.2400 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0135 -1.4913 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8046 -0.4860 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4945 -0.8550 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4945 -1.7052 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8046 -2.1331 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1576 0.8990 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7941 1.4285 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4838 0.9526 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4838 0.2092 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6391 1.2680 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6927 2.0648 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0506 2.5461 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7405 2.2252 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1736 1.3749 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8636 0.9526 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8636 0.1022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1736 -0.2721 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2809 -0.8550 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.5323 1.4639 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3478 1.3391 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8636 1.9830 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5639 2.7517 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7484 2.8764 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2326 2.2325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 6 1 0 0 6 7 1 0 0 5 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 6 16 2 0 0 7 8 2 0 0 3 8 1 0 0 3 4 1 0 0 1 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 1 0 0 1 20 1 0 0 1 3 1 0 0 1 2 1 0 0 7 9 1 0 0 9 10 2 0 0 17 21 1 0 0 21 22 2 0 0 22 23 1 0 0 23 24 2 0 0 18 24 1 0 0 10 11 1 0 0 11 12 2 0 0 8 12 1 0 0 2 4 1 0 0 19 25 2 0 0 25 26 1 0 0 26 27 2 0 0 27 28 1 0 0 20 28 2 0 0 2 30 1 0 0 3 5 1 0 0 4 29 2 0 0 30 31 2 0 0 31 32 1 0 0 32 33 2 0 0 33 34 1 0 0 34 35 2 0 0 30 35 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 V 32 31 V 33 32 V 34 33 V 35 34 M END > 447.526 > CP/6V-060 > C33H21NO $$$$ CDXL12 32 33 0 0 0 0 0 0 0 0999 V2000 -1.9413 1.0739 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9425 0.2465 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2278 -0.1663 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5113 0.2470 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5142 1.0775 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2296 1.4867 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5163 -0.2560 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5127 -1.0814 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2270 -1.4927 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9417 -1.0790 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9377 -0.2497 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2230 0.1578 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2024 -1.4927 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0149 -1.3494 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0591 -2.3051 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7161 -2.5872 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1987 1.4927 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0112 1.3494 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0554 2.3051 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7198 2.5872 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2280 -0.9913 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.9424 -1.4038 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6573 -1.4894 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.3718 -1.0769 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2182 0.9828 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.9277 1.4036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6559 1.4862 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.3704 1.0737 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6573 -0.1654 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.3718 0.2471 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6501 0.1664 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.3646 -0.2461 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 11 31 1 0 0 10 23 1 0 0 8 13 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 7 1 0 0 4 7 1 0 0 1 2 2 0 0 3 4 2 0 0 4 5 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 1 27 1 0 0 2 29 1 0 0 3 21 1 0 0 5 17 1 0 0 12 25 1 0 0 13 14 2 0 0 13 15 1 0 0 15 16 1 0 0 17 18 2 0 0 17 19 1 0 0 19 20 1 0 0 21 22 1 0 0 23 24 1 0 0 25 26 1 0 0 27 28 1 0 0 29 30 1 0 0 31 32 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 V 32 31 M END > 450.436 > SC-2068 > C22H26O10 > 4,5,6,4',5',6'-Hexamethoxy-biphenyl-2,2'-dicarboxylic acid dimethyl ester $$$$ CDXL12 35 40 0 0 0 0 0 0 0 0999 V2000 -0.2481 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2481 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5768 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2887 -0.8547 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5768 0.4125 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.3352 1.1708 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1320 0.9573 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7154 1.5407 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5019 2.3375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7050 2.5511 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1216 1.9677 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2201 -0.8657 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8959 -0.3926 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6436 -0.7412 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7154 -1.5630 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0397 -2.0362 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2921 -1.6875 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0619 -1.4687 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6939 -1.9989 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5507 -2.8114 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2246 -3.0935 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8566 -2.5632 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7134 -1.7508 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0619 1.4687 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7134 1.7508 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8566 2.5632 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2246 3.0935 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5507 2.8114 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6939 1.9989 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9626 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9626 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6771 2.0624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3915 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3915 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6771 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 3 4 2 0 0 1 30 1 0 0 1 24 1 0 0 2 18 1 0 0 2 12 1 0 0 1 5 1 0 0 5 3 1 0 0 2 3 1 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 6 11 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 12 17 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 18 23 1 0 0 24 25 2 0 0 25 26 1 0 0 26 27 2 0 0 27 28 1 0 0 28 29 2 0 0 24 29 1 0 0 30 31 2 0 0 31 32 1 0 0 32 33 2 0 0 33 34 1 0 0 34 35 2 0 0 30 35 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 V 32 31 V 33 32 V 34 33 V 35 34 M END > 451.558 > CP/3V-055 > C33H25NO > 1,3,3,4,4-Pentaphenyl-azetidin-2-one $$$$ CDXL12 39 45 0 0 0 0 0 0 0 0999 V2000 0.2100 -0.1107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6299 -0.1107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8426 -0.9080 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2100 -1.3811 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4810 -0.9080 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9010 0.3093 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3210 -0.4296 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3210 0.3093 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6877 -0.4296 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4853 -0.5838 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3210 -1.6416 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 0.9010 1.1015 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8478 -1.5884 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 0.2100 0.6815 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 -0.6299 0.6815 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 -0.9875 1.0639 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1673 1.1524 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1662 1.9069 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3205 2.5730 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1407 2.4846 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4743 1.7299 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7334 -1.1441 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3210 -1.8585 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7334 -2.5730 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5584 -2.5730 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9710 -1.8585 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5584 -1.1441 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0354 -0.0172 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7499 -0.4296 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4644 -0.0172 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4644 0.8078 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7499 1.2204 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0354 0.8078 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0354 0.7218 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0354 1.5469 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7499 1.9593 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.4644 1.5469 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.4644 0.7218 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7499 0.3093 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 8 34 1 0 0 1 5 1 0 0 3 11 1 6 0 6 12 2 0 0 7 28 1 0 0 7 22 1 0 0 1 6 1 0 0 5 13 1 1 0 1 2 1 0 0 1 14 1 1 0 6 7 1 0 0 2 15 1 6 0 8 16 1 0 0 5 7 1 0 0 2 3 1 0 0 2 8 1 0 0 3 4 1 0 0 8 9 1 0 0 3 9 1 0 0 4 5 1 0 0 9 10 2 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 16 21 1 0 0 22 23 2 0 0 23 24 1 0 0 24 25 2 0 0 25 26 1 0 0 26 27 2 0 0 22 27 1 0 0 28 29 2 0 0 29 30 1 0 0 30 31 2 0 0 31 32 1 0 0 32 33 2 0 0 28 33 1 0 0 34 35 2 0 0 35 36 1 0 0 36 37 2 0 0 37 38 1 0 0 38 39 2 0 0 34 39 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 V 32 31 V 33 32 V 34 33 V 35 34 V 36 35 V 37 36 V 38 37 V 39 38 M END > 454.558 > CP/4V-050 > C33H26O2 > 4,4,9,9-Tetraphenyl-tricyclo[5.2.0.02,5]nonane-3,8-dione $$$$ CDXL12 32 34 0 0 0 0 0 0 0 0999 V2000 1.4694 -0.1553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8402 0.0696 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0847 -0.2595 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4889 0.4612 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1861 0.2362 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0652 0.5696 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.6013 1.3111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2304 1.5361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1553 1.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5595 1.9279 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8846 1.7028 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0054 2.0362 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.3012 2.4195 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.1953 2.4534 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -4.1469 1.3445 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.4451 0.4346 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.8054 1.5278 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2198 0.9469 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8846 -0.0428 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2485 -0.6428 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0527 0.4321 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.7652 0.0196 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7610 -0.8053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0422 -1.2122 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0377 -2.0366 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7506 -2.4534 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4694 -2.0402 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4704 -1.2172 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8221 0.8237 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3138 0.4654 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.4809 0.4298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.1953 0.8423 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 7 17 1 1 0 4 5 1 0 0 17 18 1 0 0 5 18 1 6 0 5 6 1 0 0 3 19 1 1 0 7 8 1 0 0 2 20 1 1 0 8 9 1 0 0 1 21 1 1 0 9 10 1 0 0 21 22 1 0 0 10 11 1 0 0 22 23 1 0 0 22 31 1 0 0 11 12 1 0 0 23 24 2 0 0 12 7 1 0 0 24 25 1 0 0 6 1 1 0 0 25 26 2 0 0 11 13 1 6 0 26 27 1 0 0 13 14 1 0 0 27 28 2 0 0 28 23 1 0 0 8 29 1 1 0 1 2 1 0 0 4 30 1 6 0 10 15 1 6 0 2 3 1 0 0 9 16 1 6 0 3 4 1 0 0 31 32 3 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 V 32 31 M END > 457.428 > SC-5024 > C20H27NO11 > Phenyl-[3,4,5-trihydroxy-6-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxymethyl)-tetrahy dro-pyran-2-yloxy]-acetonitrile $$$$ CDXL12 34 37 0 0 0 0 0 0 0 0999 V2000 -0.1723 -1.6427 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1100 -0.6084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8826 -1.2315 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8576 -0.2596 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5711 -0.1350 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1723 -2.4651 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4963 0.6832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9241 0.5628 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2513 1.0321 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5929 -1.6427 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3105 -0.4838 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6053 -0.6084 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.9916 -0.0104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2782 -0.1350 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6251 -1.8545 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0737 2.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3261 1.8545 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.5929 -2.4651 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8826 -2.8805 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7392 -0.3592 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.2076 0.6832 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1442 3.0258 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.3073 -1.2315 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9168 0.8078 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0258 -0.4838 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7466 1.7299 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2980 -1.3853 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6999 -2.6769 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3073 -2.8805 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0258 -1.6427 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0258 -2.4651 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4476 -3.0258 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0456 -1.7299 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1204 -2.5523 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 2 2 0 0 6 1 1 0 0 7 5 1 0 0 8 4 2 0 0 9 7 2 0 0 10 3 1 0 0 11 5 1 0 0 12 4 1 0 0 13 11 1 0 0 14 12 1 0 0 15 1 1 0 0 16 17 1 0 0 17 9 1 0 0 18 19 1 0 0 19 6 1 0 0 20 13 2 0 0 21 14 2 0 0 22 16 2 0 0 23 10 1 0 0 24 13 1 0 0 25 14 1 0 0 26 16 1 0 0 27 15 1 0 0 28 15 2 0 0 29 18 1 0 0 30 23 2 0 0 31 29 2 0 0 32 28 1 0 0 33 27 2 0 0 34 32 2 0 0 10 18 2 0 0 33 34 1 0 0 8 9 1 0 0 31 30 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 V 26 25 V 27 26 V 28 27 V 29 28 V 30 29 V 31 30 V 32 31 V 33 32 V 34 33 M END > 460.475 > SC-4017 > C27H24O7 > 2,4,6 Triacetoxy phenyl flavan $$$$ CDXL12 35 40 0 0 0 0 0 0 0 0999 V2000 -2.8376 0.3929 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8746 0.3824 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.1562 0.2505 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9031 -0.4141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.1404 0.2189 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.8345 -0.4141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0908 -0.4141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5655 0.8043 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5708 0.8359 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0117 -0.4141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0264 0.3824 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6856 0.7885 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7384 0.7885 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1626 0.7938 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1256 0.7938 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4030 0.3824 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4504 0.3771 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6856 1.6166 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7384 1.6166 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -4.2512 -1.1261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.9475 0.4615 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.9422 0.4246 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.3145 -1.1261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.7765 1.6271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6056 -1.1261 0.0000 C 0