CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -0.3572 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.8243 0.0000 C 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 1.0717 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7837 0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -1.6464 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7837 1.6464 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0693 -0.8229 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7837 -0.4104 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 3 8 1 0 0 7 9 2 0 0 2 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 > 152.147 > MB, ACR, APO, FLR, SIG > SB01291 > Sigma: ?62/100g > 5 > Apomorhine 1 > 1.2g > 621-59-0 > 3-hydroxy-4-methoxybenzaldehyde > C8H8O3 > GBP > 1 > g $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -1.0729 0.6208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0729 -0.2042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3585 -0.6167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 -0.2042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 0.6208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3585 1.0333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0680 1.0319 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0680 1.8542 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0706 -0.6167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0706 -1.4417 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 -1.8542 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4994 -1.4417 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4994 -0.6167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 -0.2042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7849 -0.6152 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4994 -0.2027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3585 -1.4388 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 -1.8513 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 2 0 0 4 9 1 0 0 3 17 1 0 0 2 15 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 15 16 1 0 0 17 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 9-206 > 242.27 > Not available > Apomorhine 1 > 200mg > 5,6-dimethoxy-[1,1'-biphenyl]-2-carbaldehyde > C15H14O3 > GBP > Untitled Document > POA $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -0.7132 1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7132 0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 -0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7157 0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7157 1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 1.4423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4277 1.4409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1397 1.0298 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4277 -0.2063 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 -1.0298 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7132 -1.4423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4253 -0.2063 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1397 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 4 9 1 0 0 2 12 1 0 0 3 10 1 0 0 10 11 1 0 0 12 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 2 > 10-128 > 247.086 > Not available > Apomorhine 1 > 10g > (2-bromo-3,4-dimethoxyphenyl)methanol > C9H11BrO3 > GBP > 500 > mg > 130 > 1 > g > 200 $$$$ CDXL12 20 23 0 0 0 0 0 0 0 0999 V2000 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1409 -0.4139 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1409 -2.0611 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 5 1 0 0 3 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 7 1 0 0 11 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 12 1 0 0 14 18 1 0 0 15 19 1 0 0 8 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 10-1127 > 267.322 > 50 > Apomorhine 1 > 100mg > 6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol > C17H17NO2 > GBP > POA $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -1.0705 1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 1.4423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 1.4409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 -0.2063 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 0.2048 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4970 1.4423 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -1.0298 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 -1.4423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -0.2063 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4970 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 4 8 1 0 0 2 14 1 0 0 3 12 1 0 0 7 9 1 0 0 9 10 2 0 0 9 11 1 0 0 12 13 1 0 0 14 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 10-132 > 275.096 > Not available > Apomorhine 1 > 1g > 2-(2-bromo-3,4-dimethoxyphenyl)acetic acid > C10H11BrO4 > GBP > POA $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -1.0729 0.0028 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0729 -0.8222 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3585 -1.2347 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 -0.8222 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 0.0028 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3585 0.4153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0680 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0680 1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3559 1.6470 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0706 -1.2347 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0706 -2.0597 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 -2.4722 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4994 -2.0597 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4994 -1.2347 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 -0.8222 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7849 -1.2333 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4994 -0.8208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3585 -2.0568 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0729 -2.4693 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7798 1.6472 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7798 2.4722 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 8 9 2 0 0 8 20 1 0 0 4 10 1 0 0 3 18 1 0 0 2 16 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 16 17 1 0 0 18 19 1 0 0 20 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 10-127 // 10-161 > 286.322 > Not available > Apomorhine 1 > 5.5g > methyl 2-(5,6-dimethoxy-[1,1'-biphenyl]-2-yl)acetate > C17H18O4 > GBP > 500 > mg > 90 > 1 > g > 140 > POA $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -2.1421 1.6493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1421 0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4277 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7132 0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7132 1.6493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4277 2.0618 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7157 0.8243 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7157 1.6493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 2.0618 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4277 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1421 0.8257 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4277 -0.4117 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7132 -0.8242 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7132 -1.6493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4277 -2.0618 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1421 -1.6493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1421 -0.8242 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 -0.4102 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 -1.2352 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 2 0 0 10 5 1 0 0 8 11 1 0 0 11 12 2 0 0 7 19 1 0 0 11 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 13 18 1 0 0 19 20 3 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 1 > 10-185 > 260.29 > MB, SIG (10) > XBX00102 > Sigma: ?47/250mg > 150 > Apomorhine 2 > 49g > 844-25-7 > 2-benzoyl-1,2-dihydroisoquinoline-1-carbonitrile > C17H12N2O > GBP > 500 > mg > 90 > 1 > g > 130 > 5 > g > 560 $$$$ CDXL12 20 23 0 0 0 0 0 0 0 0999 V2000 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1409 -0.4139 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1409 -2.0611 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 5 1 0 0 3 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 7 1 0 0 11 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 12 1 0 0 14 18 1 0 0 15 19 1 0 0 8 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 267.322 > Apomorhine 2 > 15g > Slight Impurity /// > 6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol > C17H17NO2 > GBP > 500 > mg > 90 > 1 > g > 150 > 2.5 > g > 310 $$$$ CDXL12 20 23 0 0 0 0 0 0 0 0999 V2000 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1409 -0.4139 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1409 -2.0611 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 6 0 8 9 1 0 0 9 10 1 0 0 10 5 1 0 0 3 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 7 1 0 0 11 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 12 1 0 0 14 18 1 0 0 15 19 1 0 0 8 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 267.322 > SIG, TOC > 70 > Apomorhine 2 > 100mg > (R)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol > C17H17NO2 > GBP > POA $$$$ CDXL12 20 23 0 0 0 0 0 0 0 0999 V2000 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1409 -0.4139 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1409 -2.0611 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 6 0 8 9 1 0 0 9 10 1 0 0 10 5 1 0 0 3 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 7 1 0 0 11 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 12 1 0 0 14 18 1 0 0 15 19 1 0 0 8 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 267.322 > Apomorhine 2 > 100g > (R)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol > C17H17NO2 > GBP > POA $$$$ CDXL12 26 27 0 0 0 0 0 0 0 0999 V2000 -1.2925 2.3091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2925 1.4841 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5781 1.0716 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1364 1.4841 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1364 2.3091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5781 2.7216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8509 1.0716 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5654 1.4841 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 1.5654 2.3091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8509 2.7216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8509 0.2495 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2675 -0.3338 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4811 -1.1307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1023 -1.7140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8992 -1.5005 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1127 -0.7036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5293 -0.1202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2774 1.0731 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2752 -1.3434 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 1.8586 -0.7600 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4887 -2.1403 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -1.4805 -2.0818 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.2774 -1.8683 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1105 -2.5081 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.9074 -2.7216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5654 0.6591 0.0000 I 0 5 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 2 0 0 10 5 1 0 0 7 11 1 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 12 1 0 0 8 18 1 0 0 13 19 1 0 0 14 24 1 0 0 15 22 1 0 0 19 20 2 0 0 19 21 1 0 0 22 23 1 0 0 24 25 1 0 0 M CHG 4 8 1 19 1 21 -1 26 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 19 V 20 20 V 21 21 V 22 22 V 23 23 V 24 24 V 25 25 V 26 18 M END > 468.286 > Not available > Apomorhine 2 > 50mg > 1-(3,4-dimethoxy-2-nitrobenzyl)-2-methyl-1,2-dihydroisoquinolin-2-ium iodide > C19H21IN2O4 > GBP > POA $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -1.0701 0.4106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0712 -0.4166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3564 -0.8295 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3600 -0.4162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.4143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3582 0.8234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0752 -0.8275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7843 0.8230 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0701 0.8295 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7843 0.4170 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 5 9 1 0 0 1 2 2 0 0 4 7 1 0 0 3 4 2 0 0 1 8 1 0 0 4 5 1 0 0 9 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 1-210 > 137.179 > KO, SIG, ALF (~10) > AS-0004 > Sigma: ?57/1g; Alfa: ?59/250mg; ?211.80/1g > 50 > Tray 1 (KO Building blocks) > 10g > 16452-01-0 > CP-2082 > 3-methoxy-4-methylaniline > GBP > C8H11NO > GBP > 500 > mg > 30 > 1 > g > 50 $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 1.4287 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7110 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0013 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4287 1.2376 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1437 -0.0000 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7164 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4287 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7164 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1437 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4287 -1.2376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1437 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 2 0 0 4 1 2 0 0 5 1 1 0 0 6 3 1 0 0 7 6 2 0 0 8 6 1 0 0 9 7 1 0 0 10 8 2 0 0 11 10 1 0 0 9 11 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 3-093 > 147.174 > KO, ACR, ACR, SIG > AS-0058 > TCI UK: ?62.50/25g > 2 > Tray 1 (KO Building blocks) > 4g > 22031-64-7 > SC-3301 > Cinnamide > cinnamamide > GBP > C9H9NO > GBP > POA $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -2.1418 0.0013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4269 0.4130 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7129 -0.0004 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7139 -0.8254 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0021 0.4113 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7160 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7127 -0.8247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4259 -1.2380 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1418 -0.8263 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1402 0.0029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4264 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4259 1.2380 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 3 5 1 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 6 1 0 0 2 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 3-078 > 161.2 > KO (7) > AS-0038 > TCI UK: ?62/25g > 2 > Tray 1 (KO Building blocks) > 7.5g > 1611-83-2 > 3-078 > N-phenylmethacrylamide > GBP > C10H11NO > GBP > 500 > mg > 5 > 1 > g > 7 > POA $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -1.4210 -0.0021 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4210 -0.8271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7089 -1.2356 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0032 -0.8271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0032 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7089 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7168 1.2397 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7126 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4251 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1377 0.4188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1377 -1.2356 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7126 -1.2397 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5 6 1 0 0 6 7 2 0 0 1 2 1 0 0 5 8 1 0 0 1 6 1 0 0 8 9 1 0 0 2 3 2 0 0 9 10 2 0 0 3 4 1 0 0 2 11 1 0 0 4 5 2 0 0 4 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 1 > 1-072 > 167.165 > Not available > Tray 1 (KO Building blocks) > 9g > 52998-22-8 > CP-2036 > 5-allyl-2-amino-6-hydroxypyrimidin-4(3H)-one > GBP > C7H9N3O2 > GBP > 500 > mg > 160 > 1 > g > 260 $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -2.4949 -0.2110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4960 -1.0384 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7812 -1.4513 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0648 -1.0379 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0676 -0.2074 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7830 0.2016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3559 0.2097 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3565 -0.2027 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0690 0.2138 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7815 -0.1986 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4960 0.2138 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0648 1.0388 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3503 1.4513 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 5 7 1 0 0 3 4 2 0 0 7 8 2 0 0 8 9 1 0 0 9 12 1 0 0 9 10 1 0 0 4 5 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 10 11 1 0 0 12 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 3-051 > 180.204 > TCI UK: ?61.35/25g > 2 > Tray 1 (KO Building blocks) > 15g > CP-2044 > (E)-1,1-dimethoxy-N-(pyridin-3-ylmethylene)methanamine > GBP > C9H12N2O2 > GBP > 1 > g > 10 > 5 > g > 15 $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 0.3573 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3707 0.5945 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3707 -0.2304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3573 -0.6187 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0852 -0.2304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0852 0.5945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0986 -0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3573 1.8562 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8131 -0.6187 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0718 -1.8562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3573 -1.4436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8131 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0986 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 13 1 0 0 4 11 1 0 0 2 3 1 0 0 5 9 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 3 7 2 0 0 1 2 1 0 0 1 8 2 0 0 10 11 1 0 0 12 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 3-089 > 183.208 > KO (6) > AS-0055 > Toronto Res Chem: $110/500mg; $880/5g > 100 > Tray 1 (KO Building blocks) > 5g > 41740-15-2 > CP-1200 > 6-amino-1,3-diethylpyrimidine-2,4(1H,3H)-dione > GBP > C8H13N3O2 > GBP > 500 > mg > 65 > 1 > g > 100 $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -1.0696 0.0013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0707 -0.8260 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -1.2388 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3604 -0.8255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3576 0.0049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3578 0.4141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0755 -1.2369 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0704 0.4201 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7863 0.0103 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4992 0.4255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7894 -0.8146 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7847 0.4138 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -1.7847 1.2388 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4992 0.0013 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 12 1 0 0 4 7 1 0 0 5 8 1 0 0 8 9 1 0 0 9 10 1 0 0 9 11 2 0 0 1 2 2 0 0 2 3 1 0 0 12 13 2 0 0 12 14 1 0 0 M CHG 2 12 1 14 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 2 > 7-110 > 195.172 > Not available > Tray 1 (KO Building blocks) > 8.5g > 7-110 > 2-methyl-5-nitrophenyl acetate > GBP > C9H9NO4 > GBP > 500 > mg > 135 > 1 > g > 210 > POA $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -1.0696 0.0013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0707 -0.8260 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -1.2388 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3604 -0.8255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3576 0.0049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3578 0.4141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0755 -1.2369 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0704 0.4201 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7863 0.0103 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4992 0.4255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7894 -0.8146 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7847 0.4138 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -1.7847 1.2388 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4992 0.0013 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 12 1 0 0 4 7 1 0 0 5 8 1 0 0 8 9 1 0 0 9 10 1 0 0 9 11 2 0 0 1 2 2 0 0 2 3 1 0 0 12 13 2 0 0 12 14 1 0 0 M CHG 2 12 1 14 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 2 > 7-110 > 195.172 > Not available > Tray 1 (KO Building blocks) > 10g > 7-110 > 2-methyl-5-nitrophenyl acetate > GBP > C9H9NO4 > GBP > POA $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 0.3573 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3707 0.5945 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3707 -0.2304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3573 -0.6187 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0852 -0.2304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0852 0.5945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0986 -0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3573 1.8561 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8130 -0.6187 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.8130 1.0312 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0718 -1.8561 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3573 -1.4436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8130 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0986 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 14 1 0 0 4 12 1 0 0 2 3 1 0 0 5 9 1 0 0 3 4 1 0 0 6 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 3 7 2 0 0 1 2 1 0 0 1 8 2 0 0 11 12 1 0 0 13 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 0-053 > 198.222 > KO (3) > AS-0045 > Toronto Res Chem: $140/250mg; $1120/2.5g > 200 > Tray 1 (KO Building blocks) > 10g > 52998-22-8 > CP-1202 > 5,6-diamino-1,3-diethylpyrimidine-2,4(1H,3H)-dione > GBP > C8H14N4O2 > GBP > 250 > mg > 100 > 500 > mg > 150 > 1 > g > 250 $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -2.1410 0.0016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1410 -0.8234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4291 -1.2318 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7169 -0.8234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7169 0.0016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4291 0.4182 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0013 0.4120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0011 1.2370 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0031 -1.2370 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7115 -0.8245 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4259 -1.2370 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7121 -0.0026 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4266 0.4099 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1410 -0.0026 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 6 1 0 0 4 9 1 0 0 5 7 1 0 0 7 12 1 0 0 7 8 2 0 0 1 2 1 0 0 1 6 1 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 9 10 1 0 0 10 11 1 0 0 12 13 1 0 0 13 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 2 > 3-105 > 198.259 > Not available > Tray 1 (KO Building blocks) > 20g > 3-105 > ethyl 2-ethoxycyclohex-2-enecarboxylate > GBP > C11H18O3 > GBP > 500 > mg > 80 > 1 > g > 140 > 2.5 > g > 250 $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -2.8564 -0.0045 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8576 -0.8319 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1428 -1.2448 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4263 -0.8314 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4292 -0.0008 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1446 0.4083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7163 0.4144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0003 0.0046 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7127 0.4198 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4287 0.0100 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7095 1.2448 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4318 -0.8151 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1416 0.4252 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8576 0.0154 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1478 -1.2249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 1 0 0 9 11 2 0 0 10 12 1 0 0 10 13 1 0 0 13 14 1 0 0 12 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 3-102 > 203.28 > KO (3) > AS-0066 > Available (3) > Tray 1 (KO Building blocks) > 3g > 3-102 > N,N-diethylcinnamamide > GBP > C13H17NO > GBP > 250 > mg > 55 > 500 > mg > 80 $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -1.7781 0.4066 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0637 0.8191 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7823 -0.4184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0698 -0.8309 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0708 -1.6559 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7858 -2.0675 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3568 -2.0693 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3492 0.4066 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0637 1.6441 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3594 0.8274 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0777 0.4213 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7858 0.8414 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7760 1.6663 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0523 2.0693 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3472 1.6469 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 1 3 2 0 0 3 4 1 0 0 4 5 1 0 0 5 6 2 0 0 5 7 1 0 0 2 8 1 0 0 2 9 2 0 0 8 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 2 > 0-032 > 205.21 > Available (2) > 375 > Tray 1 (KO Building blocks) > 10g > 15329-69-8 > 0-032 > (Z)-5-oxo-5-(phenylamino)pent-3-enoic acid > GBP > C11H11NO3 > GBP > 500 > mg > 220 > 1 > g > 375 > 2.5 > g > 800 $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0699 -0.0018 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0711 -0.8291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3563 -1.2420 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3600 -0.8286 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3571 0.0018 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3581 0.4109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7845 0.4105 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1.0750 -1.2400 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0700 0.4170 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 1.7845 0.0045 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1.0700 1.2420 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 5 9 1 0 0 4 8 1 0 0 1 2 2 0 0 2 3 1 0 0 9 10 1 0 0 9 11 2 0 0 M CHG 2 9 1 10 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 7-157 > 217.02 > MB, KO, ACR, ALF, SIG, APO, (~20) > KM06414 > AS-0017 > TCI UK: ?54.80/5g; 193.50/25g /// Sigma: ?34.30/25g /// Acros: ?14/1g /// Alfa: ?99/100g > 2 > Tray 1 (KO Building blocks) > 418g > 875-51-4 > 7-157 > 4-bromo-2-nitroaniline > GBP > C6H5BrN2O2 > GBP > 5 > g > 15 > 10 > g > 25 > 25 > g > 45 $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -1.0709 -0.2083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3565 0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7855 0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3580 -0.2083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3580 -1.0333 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0725 0.2041 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7870 -0.2083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7847 -1.0344 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4983 -1.4468 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2138 -1.0342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2112 -0.2050 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4969 0.2036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7847 1.0343 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4983 1.4468 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2138 1.0342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2111 0.2049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4969 -0.2037 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 1 3 1 0 0 2 4 1 0 0 4 5 2 0 0 4 6 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 7 1 0 0 3 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 3 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 3-084 > 223.27 > MB, KO, SIG, (10) > BTB11744 > AS-0046 > Sigma: ?47.10/250mg > 150 > Tray 1 (KO Building blocks) > 500mg > 25775-89-7 > 3-084 > CINNAMANILIDE > N-phenylcinnamamide > GBP > C15H13NO > GBP > 50 > mg > 25 > 250 > mg > 40 > POA $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -1.4134 -1.2418 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4145 -2.0688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7000 -2.4815 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0161 -2.0683 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0133 -1.2382 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7018 -0.8292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7081 -0.0007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0041 0.4158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7163 0.0035 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4244 0.4116 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.2405 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7122 1.6569 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7080 2.4815 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4244 1.2446 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7247 -2.4788 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 7 8 1 0 0 8 9 1 0 0 4 5 1 0 0 7 10 2 0 0 2 3 1 0 0 8 11 1 0 0 5 6 2 0 0 11 12 1 0 0 6 1 1 0 0 12 13 2 0 0 1 2 2 0 0 12 14 1 0 0 6 7 1 0 0 4 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 2 > 3-12 > 226.656 > Not available > Tray 1 (KO Building blocks) > 10g > CP-2018 > 1-(3-chlorophenyl)-1-oxopropan-2-yl acetate > GBP > C11H11ClO3 > GBP > 500 > mg > 90 > 1 > g > 160 $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -2.1409 0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1409 -0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.6195 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.6195 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7170 -0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7170 0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 1.8527 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -1.4416 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -1.8527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0179 -1.3300 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 -1.0291 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.8400 0.0940 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 5 1 0 0 10 11 1 0 0 3 12 1 0 0 12 13 1 0 0 8 14 1 0 0 14 15 1 0 0 14 16 1 0 0 14 17 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 14 15 16 17 M SBL 1 1 15 M SMT 1 CF3 M SBV 1 15 -0.7120 0.4111 M END > 1 > 1-560 > 243.182 > KO, APO (6) > AS-0032 > Acros: ?125/500mg; ?210/1g; ?625/5g /// Accela: $120/1g; $350/5g > 100 > Tray 1 (KO Building blocks) > 148g > 41192-84-1 > CP-1153 > 8-methoxy-2-(trifluoromethyl)quinolin-4-ol > GBP > C11H8F3NO2 > GBP > 1 > g > 125 > 5 > g > 500 > 10 > g > 875 $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -1.7814 0.4084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -0.4190 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0677 -0.8319 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3513 -0.4185 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3541 0.4120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0695 0.8211 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0758 -1.6542 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.3575 0.8292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0700 0.4167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 0.8333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0658 -0.4083 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.3533 1.6542 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 6 1 1 0 0 1 2 2 0 0 3 7 1 0 0 3 4 2 0 0 5 8 1 0 0 8 9 1 0 0 4 5 1 0 0 9 10 1 0 0 2 3 1 0 0 9 11 1 0 0 5 6 2 0 0 8 12 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 1 > ? > 247.516 > KO (4) > AS-0006 > Toronto Res Chem: $90/250mg; $720/2.5g > 160 > Tray 1 (KO Building blocks) > 117g > 34911-51-8 > CP-2032 > 2-bromo-1-(3-chlorophenyl)propan-1-one > GBP > C9H8BrClO > GBP > 500 > mg > 100 > 1 > g > 160 > 5 > g > 480 $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -0.7087 0.4189 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7140 -0.4043 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0049 -0.8187 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7101 -0.4110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7114 0.4154 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0016 0.8260 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1378 0.4189 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1390 -0.4085 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4242 -0.8213 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4260 0.8317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4212 -1.6463 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4231 -0.8260 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4202 -1.6510 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.1390 -0.4160 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 0.8377 -1.4073 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 0.0034 1.6510 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 7 8 1 0 0 8 9 2 0 0 9 2 1 0 0 1 10 1 0 0 10 7 2 0 0 9 11 1 0 0 4 12 1 0 0 12 13 1 0 0 12 14 1 0 0 12 15 1 0 0 6 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 1-373 > 247.601 > KO (2) > AS-0033 > Available (2) > Tray 1 (KO Building blocks) > 1g > 1-373 > 4-chloro-2-(trifluoromethyl)quinolin-8-ol > GBP > C10H5ClF3NO > GBP > POA $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -0.7980 0.7675 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8022 -0.0575 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0189 -0.3164 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4695 0.3486 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0121 1.0184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2188 0.7679 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2188 -0.0571 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5068 -0.4654 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5068 1.1846 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2468 1.8018 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2321 -1.1023 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2945 0.3445 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7034 -0.3721 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2844 -1.0812 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6927 -1.7972 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5185 -1.8018 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9345 -1.0844 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5239 -0.3713 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9345 1.1783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9327 -0.4706 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 1 1 0 0 6 7 2 0 0 6 9 1 0 0 7 8 1 0 0 8 2 1 0 0 1 9 1 0 0 5 10 2 0 0 3 11 2 0 0 4 12 1 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 13 1 0 0 6 19 1 0 0 7 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 3-082 > 269.338 > KO, SIG (10) > AS-0043 > Sigma: ?47.10/250mg > 160 > Tray 1 (KO Building blocks) > 1.7g > 3-082 > 2-benzyl-5,6-dimethyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione > GBP > C17H19NO2 > GBP > 50 > mg > 25 > 250 > mg > 40 > 500 > mg > 80 $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 -1.8251 -1.4486 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8263 -2.2759 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1114 -2.6888 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3950 -2.2754 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3979 -1.4449 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1132 -1.0358 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3151 -1.0297 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0311 -1.4395 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.3119 -0.2047 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0249 0.2103 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4041 0.2050 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0342 -2.2645 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2430 -0.6361 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8263 -1.6486 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0180 1.0388 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7341 1.4484 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7341 2.2734 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0180 2.6888 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3019 2.2734 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3019 1.4484 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 7 9 1 0 0 9 10 1 0 0 9 11 2 0 0 8 12 1 0 0 8 13 2 0 0 8 14 2 0 0 10 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 20 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 2 > 3-104 > 291.322 > MATRIX (1) > Available (2) > Tray 1 (KO Building blocks) > 5.6g > 3-104 > phenyl methylsulfonyl(phenyl)carbamate > GBP > C14H13NO4S > GBP > 500 > mg > 120 > 1 > g > 200 $$$$ CDXL12 18 20 0 0 0 0 0 0 0 0999 V2000 1.3143 0.1952 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8977 -0.5172 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4465 -1.1337 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2022 -0.8022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1204 0.0191 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7749 0.6195 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7791 -0.2054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0042 -0.4643 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4925 0.2006 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0109 0.8704 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2010 0.6199 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2022 -0.2074 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4876 -0.6202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4894 1.0327 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4918 1.8575 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1.5249 0.9990 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4878 -1.4451 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.2022 -1.8575 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 1 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 2 0 0 10 6 1 0 0 11 12 2 0 0 12 13 1 0 0 13 7 2 0 0 6 14 2 0 0 14 11 1 0 0 14 15 1 0 0 13 17 1 0 0 9 1 1 0 0 1 16 1 0 0 1 2 1 0 0 17 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 1 > 3-079 > 313.144 > KO (2) > AS-0041 > Available (2) > Tray 1 (KO Building blocks) > 15g > 3-079 > 4-bromo-7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)benzofuran > GBP > C13H13BrO4 > GBP > 500 > mg > 90 > 1 > g > 150 > 2.5 > g > 310 $$$$ CDXL12 24 26 0 0 0 0 0 0 0 0999 V2000 -1.0731 0.1521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3585 0.5646 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7875 0.5646 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0731 -0.6729 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.6564 -0.4312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 1.3949 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4962 1.8073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2117 1.3948 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2090 0.5654 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4948 0.1567 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4536 -0.2147 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0367 -0.7974 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8234 -1.5953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0217 -1.8073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4421 -1.2232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3559 0.1521 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 0.5646 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 0.1521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 1.3897 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7826 -0.6782 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4963 -1.0906 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2117 -0.6780 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2091 0.1512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4949 0.5599 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 1 3 1 0 0 1 4 1 0 0 1 5 1 0 0 3 6 2 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 3 1 0 0 5 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 5 1 0 0 2 16 1 0 0 16 17 1 0 0 17 18 1 0 0 17 19 2 0 0 18 20 2 0 0 20 21 1 0 0 21 22 2 0 0 22 23 1 0 0 23 24 2 0 0 24 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 3-091 > 317.381 > KO (2) > AS-0057 > Available (2) > Tray 1 (KO Building blocks) > 140mg > 55275-59-7 > 3-091 > N-(2-hydroxy-2,2-diphenylethyl)benzamide > GBP > C21H19NO2 > GBP > POA $$$$ CDXL12 24 27 0 0 0 0 0 0 0 0999 V2000 2.2114 -0.8274 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2072 -1.6524 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9906 -1.9113 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.4790 -1.2464 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9974 -0.5765 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6193 1.6523 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6246 0.8291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0846 0.4147 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7995 0.8224 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.8009 1.6488 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0911 2.0594 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0485 1.6523 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0496 0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3349 0.4121 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3367 2.0651 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0802 -0.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7925 -0.8267 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7834 -1.6489 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4950 -2.0651 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5023 -0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7632 2.0646 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.4776 1.6521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7645 0.4130 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.4790 0.8255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 5 1 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 6 1 0 0 12 13 1 0 0 13 14 2 0 0 14 7 1 0 0 6 15 1 0 0 15 12 2 0 0 13 23 1 0 0 12 21 1 0 0 8 16 1 0 0 16 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 2 2 0 0 1 20 2 0 0 20 17 1 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 21 22 1 0 0 23 24 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 3-086 > 323.343 > MATRIX (1) > Available (2) > Tray 1 (KO Building blocks) > 1.9g > 3-086 > 1-(benzo[d][1,3]dioxol-5-ylmethyl)-6,7-dimethoxyisoquinoline > GBP > C19H17NO4 > GBP > POA $$$$ CDXL12 24 25 0 0 0 0 0 0 0 0999 V2000 0.0003 1.2887 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0009 0.4614 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7139 0.0485 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4304 0.4618 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4275 1.2924 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7121 1.7015 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7157 0.0494 0.0000 P 0 0 0 0 0 0 0 2 0 0 0 0 -1.4298 0.4625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7163 -0.7756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4312 -1.1858 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4322 -2.0101 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7176 -2.4240 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0004 -2.0076 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0029 -1.1847 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4246 1.2874 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1379 1.7004 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8537 1.2884 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8517 0.4591 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1378 0.0500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1392 1.7095 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 2.5517 0.9950 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8537 2.1220 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7267 2.4240 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 0.9017 2.4240 0.0000 Na 0 3 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 6 1 1 0 0 5 20 1 0 0 2 7 1 0 0 7 8 1 0 0 7 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 9 1 0 0 8 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 8 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 20 21 2 0 0 20 22 2 0 0 20 23 1 0 0 M CHG 2 23 -1 24 1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > 364.33 > KO, MAT > AS-0003 > Available (2) > Tray 1 (KO Building blocks) > 0-001 > sodium 4-(diphenylphosphino)benzenesulfonate > GBP > C18H14NaO3PS > ##### > POA $$$$ CDXL12 29 32 0 0 0 0 0 0 0 0999 V2000 1.4956 -0.9210 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0810 -0.3340 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8800 -0.5479 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0947 -1.3481 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5042 -1.9345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7075 -1.7175 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 1.4402 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 1.4439 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2361 1.8530 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2336 2.6780 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6691 0.2023 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4827 -1.5050 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3795 -0.2095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3781 -1.0345 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.0947 0.2018 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4821 3.0884 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0695 -2.0826 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8608 -2.8773 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0667 -3.0944 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5185 -2.5107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3068 -1.7183 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9486 3.0944 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.6628 2.6819 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 > 3-100 > 390.385 > MATRIX (1) > Available (2) > Tray 1 (KO Building blocks) > 50mg > 3-100 > methyl 7-acetoxy-2,2-diphenylbenzo[d][1,3]dioxole-5-carboxylate > GBP > C23H18O6 > GBP > POA $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 -2.1426 -0.2094 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1438 -1.0367 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -1.4494 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7127 -1.0363 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7156 -0.2057 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4307 0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0026 0.2095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7134 -0.2003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7131 -1.0230 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4281 -1.4325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1420 -1.0175 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1362 -0.1882 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4205 0.2178 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0058 1.0345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7072 1.4494 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -0.7218 1.4441 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.7919 0.8239 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -2.8587 -1.4485 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 2.8587 -1.4261 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 8 1 0 0 7 14 1 0 0 14 15 1 0 0 14 16 1 0 0 14 17 1 0 0 2 18 1 0 0 11 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 1-012 > 443.388 > KO, SIG (5) > AS-0037 > Sigma: ?47.10/250mg > 150 > Tray 1 (KO Building blocks) > 3.5g > 2990-17-2 > 1-012 > 4,4'-(2,2,2-trichloroethane-1,1-diyl)bis(bromobenzene) > GBP > C14H9Br2Cl3 > GBP > 500 > mg > 90 > 1 > g > 150 $$$$ CDXL12 34 36 0 0 0 0 0 0 0 0999 V2000 -1.0692 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 -0.8229 0.0000 P 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -1.2339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 -0.0007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -2.0589 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -2.4714 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 -2.0589 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 -1.2339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.8214 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3597 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3597 1.2368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 1.6493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 1.2368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7837 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4982 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4982 -2.0604 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7837 -2.4729 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 -2.0604 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 2.4714 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.4674 2.4714 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1769 2.4714 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 3.2936 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0667 3.7046 0.0000 Na 0 0 0 0 0 0 0 2 0 0 0 0 -3.2102 -2.4714 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -3.6212 -1.7594 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.7991 -3.1834 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.9221 -2.8825 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.9221 -3.7046 0.0000 Na 0 0 0 0 0 0 0 2 0 0 0 0 2.4982 -2.4700 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 2.0871 -3.1820 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.9092 -1.7580 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.2102 -2.8811 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.9221 -2.4700 0.0000 Na 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 2 4 1 0 0 3 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 3 1 0 0 4 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 4 1 0 0 1 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 1 1 0 0 12 20 1 0 0 20 21 2 0 0 20 22 2 0 0 20 23 1 0 0 23 24 1 0 0 17 25 1 0 0 25 26 2 0 0 25 27 2 0 0 25 28 1 0 0 28 29 1 0 0 7 30 1 0 0 30 31 2 0 0 30 32 2 0 0 30 33 1 0 0 33 34 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 20 21 22 23 24 M SBL 1 1 22 M SMT 1 SO3Na M SBV 1 22 0.0000 -0.8221 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 5 25 26 27 28 29 M SBL 2 1 27 M SMT 2 ^SO3Na M SBV 2 27 0.7120 0.4111 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 5 30 31 32 33 34 M SBL 3 1 32 M SMT 3 SO3Na M SBV 3 32 -0.7120 0.4111 M END > 0-001 > 568.421 > Alfa: ?180/1g > 140 > Tray 1 (KO Building blocks) > 10g > 63995-70-0 > sodium 4,4',4''-phosphinetriyltribenzenesulfonate > GBP > 500 > mg > 85 > 1 > g > 145 > POA $$$$ CDXL12 40 39 0 0 0 0 0 0 0 0999 V2000 1.4148 0.7327 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.8019 0.4868 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 2.6871 -0.2895 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0930 -0.9987 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9114 -1.0026 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.3253 -0.2925 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9123 0.4176 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1493 0.2938 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6738 0.2938 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2599 -0.2923 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.8608 -0.1260 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -3.7216 0.6965 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.7232 -0.1298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0035 -0.5449 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2875 -0.1292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2915 0.7017 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0061 1.1114 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0096 1.9344 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.4370 -0.5435 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5804 1.1200 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.5732 -0.5421 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2981 2.4351 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.7247 2.3518 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2139 1.7291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -5.1499 -0.1282 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.4380 -1.3665 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.6507 0.2576 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8657 -0.9496 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2540 -1.1154 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9705 0.1281 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6815 1.1301 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.0835 0.4182 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.3268 1.1309 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.3224 -1.7239 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5.1499 1.1308 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9125 1.8502 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.9071 0.5505 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9044 -2.4351 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5.1454 -1.7220 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5264 -1.9346 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 7 1 0 0 32 3 1 0 0 8 9 1 0 0 9 10 1 0 0 8 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 17 12 1 0 0 17 18 1 0 0 13 19 1 0 0 16 20 1 0 0 15 21 1 0 0 21 11 1 0 0 18 22 1 0 0 18 23 1 0 0 18 24 1 0 0 19 25 1 0 0 19 26 1 0 0 19 27 1 0 0 11 28 1 0 0 10 29 1 0 0 10 30 1 0 0 30 3 1 0 0 32 31 1 0 0 7 32 2 0 0 7 33 1 0 0 5 34 1 0 0 33 35 1 0 0 33 36 1 0 0 33 37 1 0 0 34 38 1 0 0 34 39 1 0 0 34 40 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 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 V 40 39 M END > 1-067 > 597.743 > Not available > Tray 1 (KO Building blocks) > 500mg > 1-067 > Racemate > 6,6'-((ethane-1,2-diylbis(methylazanediyl))bis(methylene))bis(2,4-di-tert-butylphenol) dihydrochloride > GBP > C34H58Cl2N2O2 > GBP $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Tray 10 > 30g > Estimate > Powder > Brown > aesculus hippocastanum = horse chestnut > NA > GBP $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > ??? > Tray 10 > 25g > Label > Solid > Off-white > NA > GBP $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Tray 10 > 250g > Estimate > Powder > Brown > Probably from "Terminalia bellirica" > NA > GBP $$$$ CDXL12 9 9 0 0 0 0 0 0 0 0999 V2000 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.8236 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.8236 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 4 8 1 0 0 7 9 1 0 0 M END > 122.168 > SIG, TOR (5) > Sigma: ?40/5ml > Tray 10 > 25ml > Estimate > 4760-34-3 > Hydrochloride salt: 25148-68-9, similar prices > N1-methylbenzene-1,2-diamine > GBP > 5 > ml > 35 > 10 > ml > 50 $$$$ CDXL12 9 9 0 0 0 0 0 0 0 0999 V2000 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.8236 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.8236 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 4 8 1 0 0 7 9 1 0 0 M END > 122.168 > SIG, TOR (5) > Tray 10 > 100ml > Estimate > oil > Black > N1-methylbenzene-1,2-diamine > GBP $$$$ CDXL12 9 9 0 0 0 0 0 0 0 0999 V2000 -0.2890 0.0104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2890 -0.8146 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4956 -1.0695 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 0.9806 -0.4021 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4956 0.2654 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1066 0.8155 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3247 1.0695 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1066 0.0964 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6234 0.7615 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 1 1 0 0 5 6 1 0 0 5 7 1 0 0 1 8 1 0 0 1 9 1 0 0 M END > 127.977 > APO, ALF, ACR, SIG, FLR (20) > ?42/5g > Tray 10 > 15ml (RECOVERED) > Estimate > 25015-63-8 > Recovered material - may need cleaning > 4,4,5,5-tetramethyl-1,3,2-dioxaborolane > GBP $$$$ CDXL12 11 12 0 0 0 0 0 0 0 0999 V2000 -1.7603 0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7603 -0.1003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0458 -0.5128 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3314 -0.1003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3314 0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0458 1.1372 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4533 -0.3553 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.9382 0.3122 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4533 0.9796 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7603 0.3122 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7073 -1.1372 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 8 10 1 0 0 7 11 1 0 0 M END > 0-429 > 146.189 > TCI (15) > TCI UK: ?78/1g; ?273/5g > Tray 10 > 30g > Estimate > 2876-08-6 > 1,2-dimethyl-1H-benzo[d]imidazole > GBP > 500 > mg > 35 > 1 > g > 50 > 2.5 > g > 110 $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 0.8243 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -0.8229 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -1.6464 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 0.4132 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 2 8 1 0 0 3 9 1 0 0 5 10 1 0 0 10 11 1 0 0 10 12 2 0 0 M END > 154.12 > ALF, TCI, TOR (8) > Alfa: ?65/1g // TCI UK: ?66/1g // monohydrate Sigma: ?70/1g > 60 > Tray 10 > 48g (CRUDE) > Weighed > Powder > Brown > 13677-79-7 > Methyl Gallate // CRUDE > 3,4,5-trihydroxybenzaldehyde > GBP > 500 > mg > 35 > 1 > g > 60 $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 0.7095 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7095 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4240 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4240 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0025 0.4132 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.8200 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 2 0 0 9 11 1 0 0 8 12 2 0 0 M END > 3-078 > 161.2 > TCI UK: ?61/25g > 2 > Tray 10 > 11.5g > Weighed > Liquid > Colourless > 1611-83-2 > N-phenylmethacrylamide > GBP $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -2.1385 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7095 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7095 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 1.2354 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.4132 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 2.1385 0.0021 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 1.2354 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 7 9 1 0 0 9 10 1 0 0 10 11 2 0 0 10 12 1 0 0 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 -0.7120 -0.4111 M END > 2 > 0-269/2 > 167.162 > APO, MAT (5) > Apollo: POA // Available (3) > Tray 10 > 10g > Label > Liquid > Amber > 15990-45-1 > 2-nitro-1-phenylethanol > GBP > 500 > mg > 60 > 1 > g > 90 $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 -1.9658 0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9658 -0.1003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2514 -0.5128 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5369 -0.1003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5369 0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2514 1.1372 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2477 -0.3553 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7326 0.3122 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2477 0.9796 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.5018 -1.1372 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5548 0.3122 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9658 1.0242 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.9658 -0.3998 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 7 10 1 0 0 8 11 1 0 0 11 12 2 0 0 11 13 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 12 M SMT 1 CO2H M SBV 1 12 -0.8221 0.0000 M END > 1 > 176.172 > (3) > Available (3) // sodium monohydrate - available (1) > Tray 10 > 9g > Label > Low melting solid > Colourless > 1-methyl-1H-benzo[d]imidazole-2-carboxylic acid > GBP > 500 > mg > 160 > 1 > g > 260 $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 -2.4969 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4969 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 -0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3610 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3610 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 0.4125 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 1.7849 -0.4096 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4969 0.8236 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 5 1 0 0 9 11 1 0 0 11 12 1 0 0 12 13 2 0 0 12 14 1 0 0 M CHG 2 12 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 13 M SMT 1 NO2 M SBV 1 13 -0.7120 0.4111 M END > 2 > 1-592B > 189.171 > SIG (1) > Sigma: ?47/10mg (On demand) // no other suppliers > 250 > Tray 10 > 39g > Weighed > Solid > Brown > 2-(nitromethyl)quinoxaline > GBP > 100 > mg > 200 > 250 > mg > 350 > 1 > g > 500 $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 -0.1818 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1818 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6028 -0.6674 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0877 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6028 0.6674 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.8963 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6108 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6108 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8963 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9127 0.0000 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 2.3252 -0.7145 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.3252 0.7145 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.3252 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 1 5 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 1 9 2 0 0 2 6 2 0 0 10 11 1 0 0 10 12 1 0 0 4 10 1 0 0 7 13 1 0 0 M END > 192.043 > MB, ACR, APO (4) > MO00912 > Acros: ?106/1g; ?327/10g // Apollo: ?136/1g // Maybridge cpd > Tray 10 > 10g > Weighed > Powder > White > 136099-65-5 > CHECK STRUCTURE // MO 00912 > (5-methylbenzo[b]thiophen-2-yl)boronic acid > GBP $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 0.2070 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 7 8 1 0 0 7 9 1 0 0 5 10 1 0 0 M END > 3-075 > 199.088 > ALF, FLR, MAT, SIG (15) > TCI UK: ?49/5g; ?174/25G // Alfa: ?38/5g; ?150/25g > Tray 10 > 10g > Label > Low melting solid > Colourless > 7073-94-1 > 1-bromo-2-isopropylbenzene > GBP $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -3.1012 -0.6778 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1012 -1.5028 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.3166 -1.7577 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8316 -1.0903 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.3166 -0.4228 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0095 -1.0903 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5984 -0.3783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2237 -0.3783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6348 0.3337 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4569 0.3337 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.8680 1.0457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8680 -0.3783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6901 1.0457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1012 1.7577 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6901 -0.3783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1012 -1.0903 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 1 0 0 5 1 2 0 0 4 6 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 10 12 1 0 0 11 13 1 0 0 13 14 2 0 0 12 15 1 0 0 15 16 2 0 0 M END > 0-737 > 219.326 > Tray 10 > 20ml > Estimate > Oil > Orange > N,N-diallyl-4-(1H-imidazol-1-yl)butan-1-amine > GBP $$$$ CDXL12 15 16 0 0 0 0 0 0 0 0999 V2000 -0.6373 0.3136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6373 -0.5114 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0772 -0.9239 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7917 -0.5114 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7917 0.3136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0772 0.7261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5763 -0.7663 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.0612 -0.0989 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.5763 0.5685 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8304 -1.5482 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8304 1.3504 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0772 1.5482 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.3492 0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0612 0.3136 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3492 1.5468 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 7 10 1 0 0 9 11 1 0 0 6 12 1 0 0 1 13 1 0 0 13 14 2 0 0 13 15 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 14 M SMT 1 ^CO2H M SBV 1 14 0.7120 -0.4111 M END > 1-044 > 225.632 > MB, FLR, ACR, APO (7) > KM02255 > Acros: ?17/1g // Fluorochem: ?20/1g; ?62/5g > Tray 10 > 5g > Label > Powder > White > 175201-94-2 > 4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid > GBP $$$$ CDXL12 7 5 0 0 0 0 0 0 0 0999 V2000 -1.7862 0.6925 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.2800 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.6925 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.2800 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.6925 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 0.2800 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0838 -0.6925 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 M END > 8-077 > 232.945 > (1) > Available (1) > Tray 10 > 15g > Estimate > 4-bromobutan-1-amine hydrobromide > GBP > 500 > mg > 60 > 1 > g > 90 > 2.5 > g > 175 $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 0.7095 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7095 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4240 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4240 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8504 0.6173 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -0.0025 -1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.6188 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0025 -1.8520 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8504 -1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4240 1.4409 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 2.1360 1.8520 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 1.8520 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 1 1 0 0 5 7 1 0 0 2 8 1 0 0 8 9 1 0 0 8 10 2 0 0 9 11 1 0 0 11 12 1 0 0 12 13 1 0 0 6 14 1 0 0 14 15 2 0 0 14 16 1 0 0 M CHG 2 14 1 16 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 14 15 16 M SBL 1 1 14 M SMT 1 NO2 M SBV 1 14 0.0000 -0.8221 M END > 0-747 Resii > 248.707 > Not available > Tray 10 > 10g (PURITY?) > Estimate > 4-chloro-3-nitro-N-propylcyclohexanecarboxamide > GBP $$$$ CDXL12 13 12 0 0 0 0 0 0 0 0999 V2000 -3.2102 -0.2041 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -2.4957 -0.6166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7812 -0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0667 -0.6166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3523 -0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3622 -0.6166 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 -0.6166 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4982 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2102 -0.6166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2102 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4982 0.6166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0742 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0742 0.6166 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 12 1 0 0 7 8 1 0 0 8 9 1 0 0 8 10 1 0 0 8 11 1 0 0 12 13 2 0 0 7 12 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 6 7 8 9 10 11 12 13 M SBL 1 1 5 M SMT 1 NHBoc M SBV 1 5 -0.7145 0.4125 M END > 252.149 > SIG, TOR (2) > Sigma: ?47/500mg; ?178/2.5g // Toronto Res Chem: $125/100mg; $1000/1g > 65 > Tray 10 > 31g > Weighed > Low melting solid > White > 164365-88-2 > tert-butyl (4-bromobutyl)carbamate > GBP > 500 > mg > 40 > 1 > g > 70 > 2.5 > g > 150 $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -0.3560 0.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 1.6479 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7849 0.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7849 -0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4994 -0.8271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2139 -0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2139 0.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4994 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 0.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7874 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5019 0.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5019 -0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7874 -0.8271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 -0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2139 -0.8257 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 3.9259 -0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2139 -1.6479 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0729 -0.8257 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.9259 -0.8257 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 2 4 1 0 0 4 5 1 0 0 5 6 2 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 4 9 2 0 0 1 10 2 0 0 10 11 1 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 11 16 2 0 0 14 17 1 0 0 17 18 1 0 0 17 19 1 0 0 5 20 1 0 0 7 21 1 0 0 M END > 1 > 0-777 > 283.322 > (2) > Available (2) > Tray 10 > 15g > Estimate > Crystals > Amber > Structure from lab book is different to name on bottle // name of bottle = 4'-dimethylamino-2,5-dihydroxy chalcone // actual name = 2',4'-dihydroxy-4-dimethylamino chalcone > (E)-1-(2,4-dihydroxyphenyl)-3-(4-(dimethylamino)phenyl)prop-2-en-1-one > GBP > 500 > mg > 100 > 1 > g > 180 > 2.5 > g > 395 $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -2.1385 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -1.0284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -1.4409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7095 -1.0284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7095 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 0.2091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8504 0.2077 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.8504 -1.4395 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.2077 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -1.4395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8504 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8504 1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 1.4409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 2 8 1 0 0 5 9 1 0 0 9 10 1 0 0 4 11 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 12 17 1 0 0 10 12 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 12 13 14 15 16 17 M SBL 1 1 18 M SMT 1 Ph M SBV 1 18 -0.7120 -0.4111 M END > 1-327 > 292.171 > MB, KO, APO, MAT (4) > MO00837 > AS-0001 > Acros: ?47/1g; ?219/5g > Tray 10 > 73g (PURITY?) > Weighed > 499770-88-6 > May require recrystalliation > 5-(benzyloxy)-2-bromo-4-methylaniline > GBP $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -2.1385 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -1.0284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -1.4409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7095 -1.0284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7095 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 0.2091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8504 0.2077 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.8504 -1.4395 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.2077 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -1.4395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8504 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8504 1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 1.4409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 2 8 1 0 0 5 9 1 0 0 4 10 1 0 0 9 11 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 12 17 1 0 0 11 12 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 12 13 14 15 16 17 M SBL 1 1 18 M SMT 1 Ph M SBV 1 18 -0.7120 -0.4111 M END > 1-327 > 292.171 > MB, KO, APO, MAT (4) > MO00837 > AS-0001 > Acros: ?47/1g; ?219/5g > Tray 10 > 5g > Label > 5-(benzyloxy)-2-bromo-4-methylaniline > GBP $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -2.1385 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -1.0284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -1.4409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7095 -1.0284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7095 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 0.2091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8504 0.2077 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.8504 -1.4395 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.2077 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -1.4395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8504 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8504 1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 1.4409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 2 8 1 0 0 5 9 1 0 0 9 10 1 0 0 4 11 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 12 17 1 0 0 10 12 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 12 13 14 15 16 17 M SBL 1 1 18 M SMT 1 Ph M SBV 1 18 -0.7120 -0.4111 M END > 1-327 > 292.171 > MB, KO, APO, MAT (4) > MO00837 > AS-0001 > Acros: ?47/1g; ?219/5g > Tray 10 > 19g (PURITY?) > Estimate > 499770-88-6 > May require recrystalliation > 5-(benzyloxy)-2-bromo-4-methylaniline > GBP $$$$ CDXL12 21 21 0 0 0 0 0 0 0 0999 V2000 -3.8157 -0.3425 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.8157 -1.1675 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1012 -1.5800 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3867 -1.1675 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3867 -0.3425 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1012 0.0700 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6021 -1.4225 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.1172 -0.7550 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6021 -0.0876 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.2950 -0.7550 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1160 -0.0430 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9382 -0.0430 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3492 0.6690 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1714 0.6690 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.5824 1.3810 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4046 1.3810 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.8157 2.0929 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5824 -0.0430 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4046 -0.0430 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.8157 -0.7550 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1734 -2.0929 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 8 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 2 0 0 14 18 1 0 0 18 19 1 0 0 19 20 2 0 0 M END > 0-764 > 305.846 > Not available > Tray 10 > 7.5g > Label > Powder > Pink > N,N-diallyl-4-(1H-benzo[d]imidazol-2-yl)butan-1-amine hydrochloride > GBP > 500 > mg > 130 > 1 > g > 225 $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -1.9658 0.8934 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9658 0.0684 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2514 -0.3441 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5369 0.0684 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5369 0.8934 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2514 1.3059 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2477 -0.1866 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7326 0.4809 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2477 1.1483 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.5548 0.4809 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9658 1.1928 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.5018 -0.9685 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6626 -1.3059 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 8 10 1 0 0 10 11 1 0 0 7 12 1 0 0 M END > 0-478 > 305.997 > MB, ACR, MAT (3) > CC03858 > Acros: ?129/1g > 110 > Tray 10 > 60g > Estimate > May require recryst from MeOH:EtOAc, 1:3, (260ml) > 2-(bromomethyl)-1-methyl-1H-benzo[d]imidazole hydrobromide > GBP > 500 > mg > 70 > 1 > g > 110 > 5 > g > 450 $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -1.9658 0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9658 -0.1003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2514 -0.5128 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5369 -0.1003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5369 0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2514 1.1372 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2477 -0.3553 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7326 0.3122 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2477 0.9796 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.5018 -1.1372 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5548 0.3122 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9658 1.0242 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1.7416 -0.9885 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 7 10 1 0 0 8 11 1 0 0 11 12 1 0 0 M END > 0-478 > 305.997 > MB, ACR, MAT (3) > CC03858 > Tray 10 > 14g > Weighed > Powder > Green > 2-(bromomethyl)-1-methyl-1H-benzo[d]imidazole hydrobromide > GBP $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -1.9658 0.8934 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9658 0.0684 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2514 -0.3441 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5369 0.0684 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5369 0.8934 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2514 1.3059 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2477 -0.1866 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7326 0.4809 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2477 1.1483 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.5548 0.4809 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9658 1.1928 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.5018 -0.9685 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6626 -1.3059 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 8 10 1 0 0 10 11 1 0 0 7 12 1 0 0 M END > 305.997 > MB, ACR, MAT (3) > CC03858 > Acros: ?129/1g > 110 > Tray 10 > 50g > Label > 934570-40-8 > 2-(bromomethyl)-1-methyl-1H-benzo[d]imidazole hydrobromide > GBP > 500 > mg > 70 > 1 > g > 110 > 5 > g > 450 $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 0.3572 -0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.8207 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 -0.0029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7837 0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7837 -0.0029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 -0.4154 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4957 1.2332 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4957 -0.4139 0.0000 I 0 0 0 0 0 0 0 2 0 0 0 0 1.7837 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4957 -0.0014 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7837 -1.2346 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 6 0 1 4 1 0 0 4 5 2 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 9 4 1 0 0 7 10 1 0 0 8 11 1 0 0 2 12 1 0 0 12 13 2 0 0 12 14 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 12 M SMT 1 CO2H M SBV 1 12 -0.7120 0.4111 M END > 307.085 > ACR, SIG, TOR (10) > TCI UK: ?29/1g; ?100/5g // Acros: ?29/1g; ?117/5g; ?367/25g > Tray 10 > 1.5g > Estimate > Powder > Off-white > 70-78-0 > (S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid > GBP $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -2.8529 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8529 -1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -1.4423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.2062 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.4423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.0298 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 0.2062 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 -1.4409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8529 -1.0298 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 -2.2630 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 1.0298 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.8504 2.2630 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8504 1.4409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 8 1 0 0 13 14 1 0 0 12 15 1 0 0 11 16 1 0 0 16 17 1 0 0 16 18 2 0 0 6 19 1 0 0 19 21 1 0 0 20 21 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 19 20 21 M SBL 1 1 20 M SMT 1 OEt M SBV 1 20 0.0000 -0.8221 M END > 1 > 1-192 > 327.226 > Not available > Tray 10 > 14g > Label > Powder > Off-white > 2,3-dichloro-4-((2-ethoxyphenyl)thio)benzaldehyde > GBP > 500 > mg > 130 > 1 > g > 205 $$$$ CDXL12 24 25 0 0 0 0 0 0 0 0999 V2000 1.4240 -1.2332 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 -0.8221 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.2332 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1360 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1360 -0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -1.2332 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1360 -0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8480 -1.2332 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5600 -0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5600 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8480 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1360 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8480 0.4111 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -2.8480 1.2332 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.5600 0.0000 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1.4240 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4240 1.2332 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1360 -0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.5600 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8480 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 2 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 9 4 1 0 0 2 10 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 11 16 1 0 0 1 11 1 0 0 7 17 1 0 0 17 18 2 0 0 17 19 1 0 0 10 20 1 0 0 20 21 2 0 0 20 22 1 0 0 22 24 1 0 0 23 24 1 0 0 M CHG 2 17 1 19 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 11 12 13 14 15 16 M SBL 1 1 17 M SMT 1 Ph M SBV 1 17 -0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 17 18 19 M SBL 2 1 18 M SMT 2 ^NO2 M SBV 2 18 0.7120 -0.4111 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 5 20 21 22 23 24 M SBL 3 1 21 M SMT 3 CO2Et M SBV 3 21 -0.7120 -0.4111 M END > 0-640B > 328.362 > Not available > Tray 10 > 1g > Estimate > Oil > Orange > ethyl 2-(benzyl(4-nitrobenzyl)amino)acetate > GBP $$$$ 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 > 3-100 > 390.385 > Available (1) > Tray 10 > 2g > Label > Powder > White > AS-0064 > methyl 7-acetoxy-2,2-diphenylbenzo[d][1,3]dioxole-5-carboxylate > GBP $$$$ CDXL12 31 30 0 0 0 0 0 0 0 0999 V2000 -3.8157 0.1239 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.8157 -0.7011 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1012 -1.1136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3867 -0.7011 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3867 0.1239 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1012 0.5364 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6021 -0.9560 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.1172 -0.2886 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6021 0.3788 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.2950 -0.2886 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1160 0.4234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9382 0.4234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3492 1.1354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1714 1.1354 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.5824 1.8474 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4046 1.8474 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.8157 2.5594 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5824 0.4234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4046 0.4234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.8157 -0.2886 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3480 -1.7379 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4031 -2.1406 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.4031 -1.3184 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4031 -2.9627 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4190 -2.1406 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.2252 -2.1406 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6303 2.1406 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.6303 2.9627 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6303 1.3184 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4524 2.1406 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1918 2.1406 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 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 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 2 0 0 14 18 1 0 0 18 19 1 0 0 19 20 2 0 0 7 21 1 0 0 22 23 2 0 0 22 24 2 0 0 22 25 1 0 0 22 26 1 0 0 27 28 2 0 0 27 29 2 0 0 27 30 1 0 0 27 31 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 22 23 24 25 26 M SMT 1 H2SO4 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 5 27 28 29 30 31 M SMT 2 H2SO4 M END > 0-735A > 479.568 > Not available > Tray 10 > 1g > Estimate > Oil > Black > N,N-diallyl-4-(1-methyl-1H-benzo[d]imidazol-2-yl)butan-1-amine bis(sulfate) > GBP $$$$ CDXL12 5 4 0 0 0 0 0 0 0 0999 V2000 -0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.2062 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 2 4 1 0 0 1 5 2 0 0 M END > 72.0627 > ACR, ALF, ATL, SIG (8) > Sigma: ?34/100g (40% w/w soln) > Tray 10 > 2ml (35% w/w Aq solution) > Estimate > Liquid > Amber > 78-98-8 > 2-oxopropanal > GBP $$$$ CDXL12 6 5 0 0 0 0 0 0 0 0999 V2000 -0.7132 0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 0.6166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7132 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 1.4387 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7132 -0.6166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7132 -1.4387 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 2 4 1 0 0 3 5 1 0 0 5 6 3 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 5 6 M SBL 1 1 4 M SMT 1 CN M SBV 1 4 0.0000 0.8221 M END > 82.1038 > ACR, ALF, SIG, TCI (9) > TCI UK: ?17/25g > Tray 10 > 10g > Label > Solid > Amber > 1118-61-2 > (E)-3-aminobut-2-enenitrile > GBP $$$$ CDXL12 7 6 0 0 0 0 0 0 0 0999 V2000 -1.7812 0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0667 0.6166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.6166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0692 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7812 0.6166 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0692 -0.6166 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 5 7 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 5 6 7 M SBL 1 1 4 M SMT 1 CO2H M SBV 1 4 -0.7120 0.4111 M END > 3-19 > 98.0999 > SIG, TOR (4) > Sigma: ?75/5g // Toronto Res Chem: $150/500mg; $1200/5g > 12 > Tray 10 > 20g > Estimate > Crystals > Amber > 626-99-3 > (E)-penta-2,4-dienoic acid > GBP $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 0-626B > Tray 11 > 3g > Estimate > Powder > White > NA $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 1-5100 > Tray 11 > 500mg > Estimate > Solid > Yellow > S,S-isomer // Final Product // Higginbottom > NA > GBP $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > ?? > Tray 11 > 2g > Estimate > Powder > Brown > NA > GBP $$$$ CDXL12 7 6 0 0 0 0 0 0 0 0999 V2000 -1.0683 -0.6149 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3557 -0.2050 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0670 0.2072 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3570 0.2050 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3570 -1.0271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0683 -0.2072 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3583 1.0271 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 2 4 1 0 0 2 5 1 0 0 4 6 1 0 0 4 7 2 0 0 M END > 1-313 > 101.147 > MB, SIG, ACR, ALF (10) > TL00202 > ACR: ?50/25g > Tray 11 > 6g > Estimate > Solid > White > 754-10-9 > 2 pots, LUCITE > pivalamide $$$$ CDXL12 7 6 0 0 0 0 0 0 0 0999 V2000 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.2062 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 2 4 1 0 0 1 5 2 0 0 1 6 1 0 0 2 7 1 0 0 M END > 1-409 > 103.12 > TCI (6) > TCI: ?75/25g > Tray 11 > 7g > Weighed > Powder > White > 13027-88-8 > 2-hydroxy-2-methylpropanamide $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -2.1385 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7095 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7095 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 0.0021 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 1.2354 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 1 0 0 9 11 2 0 0 M END > 3-093 > 147.174 > KO, ALF, ACR, SIG, TCI (10) > AS-0058 > TOR: ?63/25g > Tray 11 > 5g > Estimate > Crystals > White > 22031-64-7 > cinnamamide $$$$ CDXL12 11 12 0 0 0 0 0 0 0 0999 V2000 -1.7233 -0.0828 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7233 -0.9078 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0088 -1.3203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2944 -0.9078 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2944 -0.0828 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0088 0.3297 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4176 0.3283 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1713 -0.0073 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7233 0.6058 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3108 1.3203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5038 1.1488 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 7 1 0 0 M END > 1-103 > 150.174 > SIG (3) > SIG: ?26/25g > Tray 11 > 20ml > Estimate > Liquid > Amber > 936-51-6 > 2-phenyl-1,3-dioxolane $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.8236 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -0.8236 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 0.8236 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.8236 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 4 8 1 0 0 1 9 1 0 0 2 10 1 0 0 M END > 1-318 > 160.577 > MB, ALF, APO, FLR, MAT (10) > BTB03690 > Alfa: ?29/1g; ?478/25g // Apollo: ?24/1g; ?88/5g > 20 > Tray 11 > 1g > Label > Solid > Brown > 139512-70-2 > 4-chloro-5-fluorobenzene-1,2-diamine > GBP $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7133 0.9948 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7133 0.1698 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.0713 -0.0852 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5563 0.5823 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0713 1.2497 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.3784 1.4780 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.3784 0.5823 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3254 -0.8671 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1296 -1.0380 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 -0.2247 -1.4780 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 1 1 0 0 1 6 2 0 0 4 7 2 0 0 3 8 1 0 0 8 9 1 0 0 8 10 2 0 0 M END > 161.202 > Not available > Tray 11 > 5g CRUDE > Estimate > Powder > Brown > CRUDE > 4-oxo-2-thioxothiazolidine-5-carbaldehyde > GBP $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7133 0.9948 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7133 0.1698 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.0713 -0.0852 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5563 0.5823 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0713 1.2497 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.3784 1.4780 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.3784 0.5823 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3254 -0.8671 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1296 -1.0380 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 -0.2247 -1.4780 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 1 1 0 0 1 6 2 0 0 4 7 2 0 0 3 8 1 0 0 8 9 1 0 0 8 10 2 0 0 M END > 161.202 > Not available > Tray 11 > 1g > Estimate > Powder > Brown > COL > 4-oxo-2-thioxothiazolidine-5-carbaldehyde > GBP $$$$ CDXL12 11 12 0 0 0 0 0 0 0 0999 V2000 0.4369 0.7260 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4369 -0.0990 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2216 -0.3539 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7065 0.3135 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2216 0.9810 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.2775 -0.5115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9920 -0.0990 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9920 0.7260 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2775 1.1385 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4765 -1.1385 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7065 -0.5115 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 1 5 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 1 9 2 0 0 2 6 2 0 0 3 10 1 0 0 7 11 1 0 0 M END > KM 08543 > 166.215 > MB, ACR, ALF, APO, FLR (10) > KM08543 > Not available > Tray 11 > 2ml > Estimate > Liquid > Amber > KM08543 // R group not known > 5-fluoro-3-methylbenzo[b]thiophene > GBP $$$$ CDXL12 8 8 0 0 0 0 0 0 0 0999 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 0.8236 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.8236 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 5 8 1 0 0 M END > 172.023 > ACR, ALF, FLR, APO, ATL, SIG (20) > TCI UK: ?61/25g > 2 > Tray 11 > 5ml (RECOVERED) > Estimate > Liquid > Black > 591-19-5 > RECOVERED FROM DISTILLATION > 3-bromoaniline > GBP $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 -2.1409 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1409 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -1.2354 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7170 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7170 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.4146 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 0.0021 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 1.2354 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 5 1 0 0 9 11 1 0 0 11 12 1 0 0 11 13 2 0 0 M END > 1-258 > 174.156 > MB, APO, ATL, SIG, ACR (20) > CC03501 > ACR: ?30/100mg, ?85/500mg; Apollo: ?56/1g; Sigma: ?90/500mg; TCI: ?90/1g > Tray 11 > 3g > Estimate > Powder > Off-white > 879-65-2 > quinoxaline-2-carboxylic acid $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 -2.1409 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1409 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -1.2354 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7170 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7170 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.4146 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 1.2354 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 0.0021 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 5 1 0 0 9 11 1 0 0 11 12 2 0 0 11 13 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 12 M SMT 1 CO2H M SBV 1 12 -0.7120 -0.4111 M END > 174.156 > MB, ACR, APO, ATL, SIG (20) > CC03501 > TCI UK: ?89/1g; ?268/5g // Acros: ?41/1g; ?65/5g // Apollo: ?56/1g > 40 > Tray 11 > 3g > Estimate > Powder > Brown > 879-65-2 > quinoxaline-2-carboxylic acid > GBP > 500 > mg > 25 > 1 > g > 35 $$$$ CDXL12 13 12 0 0 0 0 0 0 0 0999 V2000 -1.7800 0.4111 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 1.6443 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0680 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7800 0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4920 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7800 -0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9578 -0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3689 -1.1231 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4920 -0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4920 -1.6443 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 2 4 2 0 0 3 5 1 0 0 5 6 1 0 0 6 7 1 0 0 7 8 1 0 0 1 9 1 0 0 9 10 1 0 0 9 11 1 0 0 9 12 1 0 0 12 13 2 0 0 M END > 2 > 0-531/1 > 183.291 > Not available > Tray 11 > 33g > Label > Liquid > Amber > N-(2-methylbut-3-en-2-yl)hexanamide > GBP > 1 > g > 150 > 2.5 > g > 310 > 5 > g > 565 $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 -1.0729 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0729 -1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3585 -1.4430 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 -1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3585 0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0680 0.2055 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 -0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4969 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4969 1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 1.4430 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0680 1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7849 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4969 0.6166 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 7 1 0 0 1 13 1 0 0 13 14 3 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 14 M SMT 1 ^CN M SBV 1 14 0.7120 -0.4111 M END > 186.253 > MB, ACR (2) > CC34016 > Acros: ?23/1g > Tray 11 > 500mg > Estimate > Oil > Amber > 175696-74-9 > CC 34016 > 3-(piperidin-1-yl)benzonitrile > GBP $$$$ CDXL12 13 12 0 0 0 0 0 0 0 0999 V2000 1.4240 -0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1360 -0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 -0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1360 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.8221 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 0.4111 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8480 0.8221 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4240 0.8221 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1360 -0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8480 -0.8221 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1360 0.4111 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 1 3 1 0 0 2 4 1 0 0 3 5 1 0 0 3 6 2 0 0 4 7 1 0 0 4 8 2 0 0 5 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 2 0 0 11 13 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 10 M SMT 1 ^CO2H M SBV 1 10 0.7120 -0.4111 M END > 187.15 > TOR (1) > Toronto: $100/1g > Tray 11 > 64g > Weighed > Powder > White > 57079-11-5 > Strong smell of acetic acid - probably needs evaporating from methanol/toluene > (Z)-4-((2-carboxyethyl)amino)-4-oxobut-2-enoic acid $$$$ CDXL12 10 11 0 0 0 0 0 0 0 0999 V2000 1.2216 0.6674 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7065 0.0000 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.2216 -0.6674 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4369 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2775 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9920 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9920 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2775 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4369 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7065 -0.8250 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 1 0 0 5 6 2 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 1 9 1 0 0 4 9 2 0 0 6 10 1 0 0 M END > 1-056 > 197.032 > MB, ACR, ATL, SIG (30) > CC 48210 > SS-3596 > Acros: ?45/250mg, ?61/1g, ?200/5g; Sigma: ?27/1g; Apollo: ?30/1g, ?126/5g > 25 > Tray 11 > 150mg > Estimate > Powder > Brown > 53857-57-1 > 5-bromo-1H-indazole $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -1.4265 0.0014 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -1.2361 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 1.2361 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -1.2346 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 5 8 1 0 0 8 9 1 0 0 9 10 2 0 0 4 11 1 0 0 2 12 1 0 0 M END > 204.057 > Not available > Tray 11 > 100ml (RESIDUE) > Estimate > Liquid > Black > Vernalis project, RESIDUE > 5-allyl-4,6-dichloropyrimidin-2-amine > GBP $$$$ CDXL12 10 9 0 0 0 0 0 0 0 0999 V2000 1.0277 -0.7120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6166 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2055 -0.0000 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.6166 0.7120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6166 -0.7120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4387 0.7120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8498 1.4240 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4387 -0.7120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8498 -1.4240 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8498 -0.7120 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 3 5 1 0 0 4 6 1 0 0 6 7 2 0 0 5 8 1 0 0 8 9 2 0 0 1 10 1 0 0 M END > 204.107 > Not available > Tray 11 > 20g > Label > Solid > Brown > N-allyl-N-(2-bromoethyl)prop-2-en-1-amine > GBP > 500 > mg > 70 > 1 > g > 110 > 2.5 > g > 230 $$$$ CDXL12 15 16 0 0 0 0 0 0 0 0999 V2000 -2.9935 0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9935 -0.1003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2790 -0.5128 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5646 -0.1003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5646 0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2790 1.1372 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7800 -0.3553 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.2950 0.3122 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7800 0.9796 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.5271 0.3122 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9382 -0.3998 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7603 -0.3998 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1714 -1.1118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9935 -1.1118 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.5259 -1.1372 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 8 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 7 15 1 0 0 M END > 1-578A > 204.268 > Tray 11 > 500mg > Estimate > Powder > Pink > 4-(1-methyl-1H-benzo[d]imidazol-2-yl)butan-1-ol $$$$ CDXL12 15 16 0 0 0 0 0 0 0 0999 V2000 -1.0729 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0729 -1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3585 -1.4430 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 -1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3585 0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0680 0.2055 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 -0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4969 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4969 1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 1.4430 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0680 1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7849 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4969 -0.2055 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7849 1.0277 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 7 1 0 0 1 13 1 0 0 13 14 2 0 0 13 15 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 14 M SMT 1 ^CO2H M SBV 1 14 0.7120 -0.4111 M END > 1-588B > 205.253 > MB, APO, ACR, MAT (10) > CC34001 > Acros: ?62/1g // Apollo: ?82/1g > 52 > Tray 11 > 1g > Estimate > Solid > White > 77940-94-4 > CC 34001 // ( not sure about physical state & colour) > 3-(piperidin-1-yl)benzoic acid > GBP > 50 > mg > 10 > 100 > mg > 15 $$$$ CDXL12 15 16 0 0 0 0 0 0 0 0999 V2000 -0.3560 0.6202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 0.6202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 1.0327 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 -0.6159 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4969 -0.6159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4969 -1.4409 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -1.8534 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 -1.4409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 1.0312 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 2.4969 0.6202 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 1.8534 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 2 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 7 1 0 0 5 13 1 0 0 13 14 2 0 0 13 15 1 0 0 M CHG 2 13 1 15 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 14 M SMT 1 NO2 M SBV 1 14 -0.7120 -0.4111 M END > 208.214 > MB, ALF, SIG (15) > BTB05771 > Alfa: ?12/5g > 2 > Tray 11 > 1g > Estimate > Crystals > Yellow > 10389-51-2 > Possibly labelled wrong - may be the pyridyl compound > 4-(4-nitrophenyl)morpholine > GBP $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -2.7375 1.0764 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7375 0.2514 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0231 -0.1611 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3086 0.2514 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3086 1.0764 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0231 1.4889 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5941 -0.1611 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1204 0.2514 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.1204 1.0764 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5941 1.4889 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8323 -0.1597 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5443 0.2514 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.8323 -0.9818 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.7375 -1.4889 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 5 1 0 0 8 11 1 0 0 11 12 2 0 0 11 13 1 0 0 M END > 211.691 > TOR, ALF, (9) > Alfa: ?20/1g, ?130/10g (HI salt); Tor res chem ?1000/1g (hemi sulfate); > Tray 11 > 1g > Estimate > Powder > Off-white > 1131-64-2? > 3,4-dihydroisoquinoline-2(1H)-carboximidamide hydrochloride $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.4132 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 -0.8200 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 -1.2311 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4944 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 1.2354 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4944 0.0021 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 2 11 1 0 0 8 12 1 0 0 12 13 2 0 0 12 14 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 12 M SMT 1 CO2H M SBV 1 12 -0.7120 -0.4111 M END > 214.646 > Zerenex, matrix (6) > Tray 11 > 9g > Weighed > Solid > White > 10310-19-7 > 2-(4-chlorophenoxy)butanoic acid $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -1.2346 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.4125 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -1.2346 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 1 8 1 0 0 2 9 1 0 0 5 10 1 0 0 4 11 1 0 0 M END > 1-335 > 215.09 > MB, ACR (3) > BTB06763 > Acros: ?20/1g > 16 > Tray 11 > 2.5g > Estimate > Solid > Brown > 107100-16-3 > 5-bromo-3,4-dimethylbenzene-1,2-diamine > GBP $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -3.1012 -0.6778 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1012 -1.5028 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.3166 -1.7577 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8316 -1.0903 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.3166 -0.4228 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0095 -1.0903 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5984 -0.3783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2237 -0.3783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6348 0.3337 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4569 0.3337 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.8680 1.0457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8680 -0.3783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6901 1.0457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1012 1.7577 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6901 -0.3783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1012 -1.0903 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 1 0 0 5 1 2 0 0 4 6 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 10 12 1 0 0 11 13 1 0 0 13 14 2 0 0 12 15 1 0 0 15 16 2 0 0 M END > 0-732 > 219.326 > Not available > Tray 11 > 1ml > Estimate > Liquid > Amber > N,N-diallyl-4-(1H-imidazol-1-yl)butan-1-amine > GBP $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -3.1012 -0.6778 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1012 -1.5028 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.3166 -1.7577 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8316 -1.0903 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.3166 -0.4228 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0095 -1.0903 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5984 -0.3783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2237 -0.3783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6348 0.3337 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4569 0.3337 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.8680 1.0457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8680 -0.3783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6901 1.0457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1012 1.7577 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6901 -0.3783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1012 -1.0903 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 1 0 0 5 1 2 0 0 4 6 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 10 12 1 0 0 11 13 1 0 0 13 14 2 0 0 12 15 1 0 0 15 16 2 0 0 M END > 0-737 > 219.326 > Not available > Tray 11 > 1.5ml > Estimate > Liquid > Amber > N,N-diallyl-4-(1H-imidazol-1-yl)butan-1-amine > GBP $$$$ CDXL12 12 13 0 0 0 0 0 0 0 0999 V2000 -1.0705 -0.6333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 -1.4583 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -1.8708 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 -1.4583 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 -0.6333 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -0.2208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 0.6013 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3114 1.0862 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0565 1.8708 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7685 1.8708 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0234 1.0862 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 -1.8694 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 7 1 0 0 4 12 1 0 0 M END > 222.081 > MB, KO, APO, ACR, MAT (10) > CC21910 > 2Y-0843 > Acros: ?50/1g // Apollo: ?60/1g; ?114/5g > 40 > Tray 11 > 3g (MIXTURE) (PURITY?) > Estimate > Solid > Colourless > 107302-22-7 > MIXTURE // colourless crystals + brown oil > 1-(3-bromophenyl)-1H-pyrrole > GBP $$$$ CDXL12 16 15 0 0 0 0 0 0 0 0999 V2000 -1.0667 -0.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 -0.8214 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0692 -0.8214 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7812 -0.4104 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.4932 -0.8214 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7812 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4932 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4932 1.6450 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2052 -0.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9172 -0.8214 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7812 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7812 -1.6450 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4932 -0.4118 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.9172 -0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2052 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 5 7 1 0 0 7 8 1 0 0 8 9 2 0 0 6 10 1 0 0 10 11 2 0 0 1 12 1 0 0 12 13 2 0 0 12 14 1 0 0 14 16 1 0 0 15 16 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 12 13 14 15 16 M SBL 1 1 11 M SMT 1 ^CO2Et M SBV 1 11 0.7145 0.4125 M END > 0-729A > 225.327 > Not available > Tray 11 > 1.8g > Label > Oil > Yellow > ethyl 5-(diallylamino)pentanoate > GBP $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8762 0.7726 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0692 0.9442 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3433 0.2297 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2088 -0.3834 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9624 -0.0478 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6769 -0.4603 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6769 -1.2853 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3914 -1.6978 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1059 -1.2853 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1059 -0.4603 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3914 -0.0478 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2663 1.6978 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1637 0.1435 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6846 0.7795 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4763 -0.6170 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.2911 -0.7265 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 3.1059 -0.8361 0.0000 N 0 5 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 2 0 0 1 5 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 6 11 2 0 0 5 6 1 0 0 2 12 1 0 0 3 13 1 0 0 13 14 2 0 0 15 16 2 0 0 16 17 2 0 0 13 15 1 0 0 M CHG 2 16 1 17 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 15 16 17 M SBL 1 1 18 M SMT 1 N3 M SBV 1 18 -0.3125 0.7604 M END > 1-610 > 227.219 > Not available > Tray 11 > 500mg > Estimate > Solid > White > intermediate? For CC 14906 // physical state not recorded > 2-methyl-5-phenylfuran-3-carbonyl azide > GBP $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 -2.1714 0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1714 -0.1003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4569 -0.5128 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7424 -0.1003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7424 0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4569 1.1372 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0422 -0.3553 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.5271 0.3122 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0422 0.9796 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.2962 -1.1372 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3492 0.3122 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.3492 1.1343 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3492 -0.5100 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1714 0.3122 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 7 10 1 0 0 8 11 1 0 0 11 12 2 0 0 11 13 2 0 0 11 14 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 12 M SMT 1 SO2Cl M SBV 1 12 -0.8221 0.0000 M END > 7-150 > 230.671 > Not available > Tray 11 > 1.5g > Estimate > Powder > White > 1-methyl-1H-benzo[d]imidazole-2-sulfonyl chloride > GBP $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -0.9739 -0.8104 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -1.7586 -0.5554 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7586 0.2696 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.9739 0.5245 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4890 -0.1429 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8209 -0.8104 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3360 -0.1429 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 0.8209 0.5245 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6055 0.2696 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6055 -0.5554 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4260 -0.6417 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9411 -1.3091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9411 1.0232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4260 0.3558 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7190 1.3091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4260 -1.0404 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 2 0 0 1 5 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 6 10 1 0 0 10 11 1 0 0 10 12 1 0 0 9 13 1 0 0 9 14 1 0 0 5 7 1 0 0 4 15 1 0 0 2 16 1 0 0 M END > CC 05839 > 239.142 > MB, ACR (3) > CC05839 > Acros: ?216/1g > 200 > Tray 11 > 500mg > Estimate > Crystals > Yellow > 859833-13-9 > 2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiazole > GBP > 100 > mg > 50 > 250 > mg > 100 $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -1.2117 0.2725 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2117 -0.5525 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4973 -0.9650 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2172 -0.5525 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2172 0.2725 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4973 0.6850 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9292 0.6836 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.6829 0.3480 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2349 0.9611 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8224 1.6756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0154 1.5040 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8538 -0.4562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2428 -1.0063 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 2.6357 -0.7102 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.9237 -0.9636 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3348 -0.2516 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -2.6357 -1.3746 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.5127 -1.6756 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 7 1 0 0 8 12 1 0 0 12 13 1 0 0 12 14 2 0 0 2 15 1 0 0 15 16 1 0 0 15 17 1 0 0 15 18 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 15 16 17 18 M SBL 1 1 16 M SMT 1 ^CF3 M SBV 1 16 0.7120 0.4111 M END > 239.193 > MB, APO, ACR (6) > SEW06046 > ACR: ?19/1g, ?127/10g, ?528/50g; APO: ?20/1g, 5g ?80 > Tray 11 > 1g > Estimate > Powder > Brown > 156496-70-7 > 1-(4-(trifluoromethyl)phenyl)-1H-pyrrole-2-carbaldehyde $$$$ CDXL12 17 17 0 0 0 0 0 0 0 0999 V2000 -1.0705 1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 0.4096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -0.0029 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.4096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 1.6471 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 2.4693 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 2.8803 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0680 2.4693 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7800 2.8803 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 -1.2361 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 -2.0582 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 -2.8803 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -2.4693 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7800 -2.4693 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 -1.2361 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 1 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 11 12 1 0 0 12 13 1 0 0 12 14 1 0 0 12 15 1 0 0 16 17 2 0 0 11 16 1 0 0 3 16 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 11 12 13 14 15 16 17 M SBL 1 1 17 M SMT 1 Boc M SBV 1 17 0.0000 0.8221 M END > 243.342 > MB, APO, ACR, FLR, ATL (10) > SPB08457 > Acros: ?91/1g; ?213/5g // Apollo: ?154/1g > 80 > Tray 11 > 500mg > Estimate > Oil > Colourless > 156185-63-6 > tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate > GBP $$$$ CDXL12 15 16 0 0 0 0 0 0 0 0999 V2000 1.0101 0.5513 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0101 -0.2737 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2956 -0.6862 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4189 -0.2737 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4189 0.5513 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2956 0.9638 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7246 0.9638 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 2.1371 0.2493 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3121 1.6782 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4390 1.3763 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.2196 -1.5067 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.0265 -1.6782 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4390 -0.9638 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.8870 -0.3507 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1333 -0.6862 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 2 0 0 5 6 1 0 0 1 6 2 0 0 7 8 2 0 0 7 9 2 0 0 7 10 1 0 0 1 7 1 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 11 15 1 0 0 4 15 1 0 0 M END > CC 14503 > 243.667 > MB, ACR, APO, ATL > CC14503 > Acros: ?140/1g // Apollo: ?155/1g > 125 > Tray 11 > 20mg > Estimate > Powder > Off-white > 337508-66-4 > CC 14503 > 4-(oxazol-5-yl)benzene-1-sulfonyl chloride > GBP $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -0.9328 -0.0765 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4479 0.5909 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3367 0.3360 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3367 -0.4890 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4479 -0.7440 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0042 -0.9739 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.5192 -1.6414 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4891 -0.3065 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6716 -1.4589 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.0042 0.8209 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6716 1.3058 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 0.9179 1.6414 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.7578 0.4853 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.7578 -0.0765 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 2 0 0 1 5 1 0 0 6 7 2 0 0 6 8 2 0 0 6 9 1 0 0 4 6 1 0 0 10 11 1 0 0 10 12 1 0 0 10 13 1 0 0 3 10 1 0 0 1 14 1 0 0 M END > 1-536 > 248.611 > MB, ACR (3) > AW00087 > Not available > Tray 11 > ?? > Estimate > Solid > White > AW 00087 > 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-sulfonyl chloride > GBP $$$$ CDXL12 18 17 0 0 0 0 0 0 0 0999 V2000 -1.0680 0.4111 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 1.6443 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0680 0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7800 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4920 0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2040 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7800 0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 -0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2458 -0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6569 -1.1231 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7800 -0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7800 -1.6443 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4920 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1910 1.5341 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3689 1.5341 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2040 0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 2 4 2 0 0 3 5 1 0 0 5 6 1 0 0 6 7 1 0 0 7 8 1 0 0 1 9 1 0 0 1 10 1 0 0 10 11 1 0 0 10 12 1 0 0 10 13 1 0 0 13 14 2 0 0 9 15 1 0 0 9 16 1 0 0 9 17 1 0 0 15 18 2 0 0 M END > 0-531/2 > 251.408 > Not available > Tray 11 > 121g (IMPURE "95%") > Label > Liquid > Black > IMPURE "95%" > N,N-bis(2-methylbut-3-en-2-yl)hexanamide > GBP $$$$ CDXL12 17 16 0 0 0 0 0 0 0 0999 V2000 -2.6342 -0.3782 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9198 0.0343 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2078 -0.3768 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5031 0.6176 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2078 -1.1990 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3364 0.6176 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2519 0.1920 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8332 0.7734 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6273 0.5606 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8401 -0.2335 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2588 -0.8149 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4646 -0.6021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6342 -0.4463 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5423 0.4048 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.3295 1.1990 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7551 -0.3893 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8803 -0.0846 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 2 4 1 0 0 3 5 2 0 0 2 6 1 0 0 6 14 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 7 12 1 0 0 10 13 1 0 0 7 14 1 0 0 14 15 2 0 0 14 16 2 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 11 6 7 8 9 10 11 12 13 14 15 16 M SBL 1 1 5 M SMT 1 OTs M SBV 1 5 -0.5834 -0.5834 M END > 0-505a > 257.349 > Not available > Tray 11 > 20mg > Estimate > Solid > Colourless > 2-methylbut-3-en-2-yl 4-methylbenzenesulfonate, ammonia salt > GBP $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -2.1409 0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1409 -0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.6195 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.6195 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7170 -0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7170 0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 1.8527 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0179 -1.3300 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 -1.0291 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.8400 0.0940 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -1.4416 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -1.8527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 5 1 0 0 10 11 1 0 0 8 12 1 0 0 12 13 1 0 0 12 14 1 0 0 12 15 1 0 0 3 16 1 0 0 16 17 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 13 M SMT 1 CF3 M SBV 1 13 -0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 16 17 M SBL 2 1 17 M SMT 2 OMe M SBV 2 17 0.0000 0.8221 M END > 1-432 > 261.628 > KO, MAT (4) > AS-0034 > Acella: $120/1g, $450/5g, $1250/25g > Tray 11 > 56g > Weighed > Powder > White > 41192-89-6 > 4-chloro-8-methoxy-2-(trifluoromethyl)quinoline $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -2.1409 0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1409 -0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.6195 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.6195 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7170 -0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7170 0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 1.8527 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -1.4416 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -1.8527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0179 -1.3300 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 -1.0291 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.8400 0.0940 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 5 1 0 0 10 11 1 0 0 3 12 1 0 0 12 13 1 0 0 8 14 1 0 0 14 15 1 0 0 14 16 1 0 0 14 17 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 13 M SMT 1 OMe M SBV 1 13 0.0000 0.8221 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 14 15 16 17 M SBL 2 1 15 M SMT 2 CF3 M SBV 2 15 -0.7120 0.4111 M END > 261.628 > KO, MAT (4) > AS-0034 > Acella: $150/1g; $450/5g > 100 > Tray 11 > 2g > Estimate > Solid > Yellow > 41192-89-6 > 4-chloro-8-methoxy-2-(trifluoromethyl)quinoline > GBP > 250 > mg > 30 > 500 > mg > 50 $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -3.6283 -0.6904 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.6283 -1.5154 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.8437 -1.7704 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3587 -1.1029 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.8437 -0.4355 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5366 -1.1029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1255 -0.3909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3034 -0.3909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1077 0.3210 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9298 0.3210 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4147 -0.3464 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1993 -0.0915 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1993 0.7335 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4147 0.9885 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9138 -0.5040 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.6283 -0.0915 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.6283 0.7335 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9138 1.1460 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1607 1.7704 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1607 -1.1283 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 1 0 0 5 1 2 0 0 4 6 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 10 1 0 0 12 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 13 1 0 0 14 19 2 0 0 11 20 2 0 0 M END > 0-731A > 269.299 > Not available > Tray 11 > 10g > Label > Solid > Yellow > 2-(4-(1H-imidazol-1-yl)butyl)isoindoline-1,3-dione > GBP $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -1.8058 -0.0812 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.5595 -0.4168 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -3.1115 0.1963 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6990 0.9108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8920 0.7392 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0913 -0.4937 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3768 -0.0812 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3376 -0.4937 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3376 -1.3187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3768 -1.7312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0913 -1.3187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1383 0.7392 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0521 -0.0812 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 1.8058 -0.4168 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.3578 0.1963 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9453 0.9108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8591 1.7312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6128 1.3957 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1115 0.5318 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0253 -0.2886 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 2 0 0 1 5 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 6 11 2 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 15 16 1 0 0 12 16 1 0 0 16 17 1 0 0 16 18 1 0 0 15 19 1 0 0 15 20 1 0 0 8 13 1 0 0 1 6 1 0 0 M END > 1-642 > 270.135 > MB, ACR, ATL (4) > CC 32939 > ACR: ?130/1g, ?370/5g; Accela: $125/1g, $465/5g > Tray 11 > 25g > Weighed > Liquid > Colourless > 852227-94-2 > 1-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-pyrazole $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -1.8058 -0.0812 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.5595 -0.4168 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -3.1115 0.1963 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6990 0.9108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8920 0.7392 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0913 -0.4937 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3768 -0.0812 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3376 -0.4937 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3376 -1.3187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3768 -1.7312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0913 -1.3187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1383 0.7392 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0521 -0.0812 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 1.8058 -0.4168 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.3578 0.1963 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9453 0.9108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8591 1.7312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6128 1.3957 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1115 0.5318 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0253 -0.2886 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 2 0 0 1 5 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 6 11 2 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 15 16 1 0 0 12 16 1 0 0 16 17 1 0 0 16 18 1 0 0 15 19 1 0 0 15 20 1 0 0 8 13 1 0 0 1 6 1 0 0 M END > 1-642 > 270.135 > MN, ACR, ATL (3) > CC32939 > Not available > Tray 11 > 24g > Estimate > Liquid > Colourless > 852227-94-2 > CC 32939; BNO 33/007 (or 331007) > 1-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-pyrazole > GBP $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -1.4243 0.2138 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4243 -0.6112 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.6397 -0.8661 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1548 -0.1987 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6397 0.4688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6674 -0.1987 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 1.1523 -0.8661 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.9369 -0.6112 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9369 0.2138 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1523 0.4688 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.2713 0.9649 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7546 0.2998 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2713 -1.3622 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7546 -0.6971 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7546 1.1803 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0894 0.6971 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -2.5727 0.0320 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.6062 1.3622 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 1 0 0 4 5 2 0 0 5 1 1 0 0 4 6 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 6 1 0 0 9 11 1 0 0 9 12 1 0 0 8 13 1 0 0 8 14 1 0 0 15 16 1 0 0 16 17 2 0 0 16 18 2 0 0 1 16 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 15 16 17 18 M SBL 1 1 19 M SMT 1 ^Ms M SBV 1 19 0.6651 -0.4832 M END > 1 > 1-342 > 273.114 > Not available > Tray 11 > 3g > Estimate > Crystals > Yellow > 2 pots > 3-(methylsulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoxazole $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -1.4243 0.2138 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4243 -0.6112 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.6397 -0.8661 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1548 -0.1987 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6397 0.4688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6674 -0.1987 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 1.1523 -0.8661 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.9369 -0.6112 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9369 0.2138 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1523 0.4688 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.2713 0.9649 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7546 0.2998 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2713 -1.3622 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7546 -0.6971 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7546 1.1803 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0894 0.6971 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -1.6062 1.3622 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.5727 0.0320 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 1 0 0 4 5 2 0 0 5 1 1 0 0 1 16 1 0 0 4 6 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 6 1 0 0 9 11 1 0 0 9 12 1 0 0 8 13 1 0 0 8 14 1 0 0 15 16 1 0 0 16 17 2 0 0 16 18 2 0 0 M END > 1 > 273.114 > Not available > Tray 11 > 50g > Estimate > Solid > Brown > 3-(methylsulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoxazole > GBP > 1 > g > 100 > 5 > g > 400 > 10 > g > 700 $$$$ CDXL12 21 23 0 0 0 0 0 0 0 0999 V2000 -3.6369 0.6314 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.6369 -0.1936 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9225 -0.6061 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2080 -0.1936 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2080 0.6314 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9225 1.0439 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4234 -0.4485 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9385 0.2189 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4234 0.8864 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0878 -1.2022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2673 -1.2884 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2176 -0.6210 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1180 0.1327 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0352 -0.7069 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.3361 -0.1277 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8193 0.5374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.6369 0.4514 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3026 1.2025 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4849 1.2884 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5184 -0.0418 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1841 0.7092 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 5 1 0 0 7 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 8 1 0 0 12 14 1 0 0 14 20 1 0 0 15 16 1 0 0 16 17 1 0 0 16 18 1 0 0 16 19 1 0 0 20 21 2 0 0 15 20 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 14 15 16 17 18 19 20 21 M SBL 1 1 16 M SMT 1 NHBoc M SBV 1 16 -0.8176 0.0859 M END > 1-658 > 281.349 > Not available > Tray 11 > 160g > Estimate > Crystals > White > tert-butyl 9H-fluoren-2-ylcarbamate $$$$ CDXL12 21 23 0 0 0 0 0 0 0 0999 V2000 -3.5674 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5674 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8529 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8529 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7095 -0.8236 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7095 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 1.2361 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8554 0.4125 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 3.5674 0.0014 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8554 1.2346 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 5 1 0 0 10 11 2 0 0 8 12 1 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 13 1 0 0 16 19 1 0 0 19 20 2 0 0 19 21 1 0 0 M CHG 2 19 1 21 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 19 20 21 M SBL 1 1 21 M SMT 1 NO2 M SBV 1 21 -0.7120 -0.4111 M END > 0-679/2 > 282.294 > Not available > Tray 11 > 2g > Estimate > Powder > Brown > 2-(4-nitrobenzyl)-2,3-dihydroisoquinolin-4(1H)-one > GBP > 250 > mg > 80 > 500 > mg > 140 $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -3.8157 -0.2868 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.8157 -1.1118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1012 -1.5243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3867 -1.1118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3867 -0.2868 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1012 0.1257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6021 -1.3668 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.1172 -0.6993 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6021 -0.0319 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.2950 -0.6993 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1160 0.0127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9382 0.0127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3492 0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1714 0.7247 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.5824 1.4367 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4046 1.4367 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.8157 2.1486 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5824 0.0127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4046 0.0127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.8157 -0.6993 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3480 -2.1486 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 8 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 2 0 0 14 18 1 0 0 18 19 1 0 0 19 20 2 0 0 7 21 1 0 0 M END > 0-729B > 283.411 > Not available > Tray 11 > 500mg > Estimate > Oil > Brown > N,N-diallyl-4-(1-methyl-1H-benzo[d]imidazol-2-yl)butan-1-amine > GBP $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -2.1385 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -1.0284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -1.4409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7095 -1.0284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7095 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 0.2091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8504 0.2077 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -2.8504 -1.4395 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.2077 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -1.4395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8504 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8504 1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 1.4409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 2 8 1 0 0 5 9 1 0 0 9 10 1 0 0 4 11 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 12 17 1 0 0 10 12 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 12 13 14 15 16 17 M SBL 1 1 18 M SMT 1 Ph M SBV 1 18 -0.7120 -0.4111 M END > 292.171 > Acros: ?47/1g; ?219/5g > 40 > Tray 11 > 25g (PURITY?) > Label > Powder > Brown > "Maybe slightly impure" > 4-(benzyloxy)-2-bromo-5-methylaniline > GBP $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 1.0754 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3610 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0754 0.6202 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 -0.2048 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 0.6202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3610 1.0327 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 -1.4423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -1.8548 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4969 -1.4423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4969 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2114 -1.8548 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.9259 -1.4423 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5019 0.6216 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.2139 1.0327 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9259 1.4437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2139 1.8548 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9259 0.6216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7899 1.0327 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7899 1.8548 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 1 3 1 0 0 2 4 1 0 0 4 5 1 0 0 5 6 1 0 0 3 6 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 7 12 2 0 0 13 14 1 0 0 10 13 1 0 0 4 7 1 0 0 15 16 1 0 0 16 17 1 0 0 16 18 1 0 0 16 19 1 0 0 20 21 2 0 0 15 20 1 0 0 3 20 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 15 16 17 18 19 20 21 M SBL 1 1 22 M SMT 1 Boc M SBV 1 22 -0.7145 -0.4125 M END > 1-589B > 292.373 > MB, ACR (2) > CC30009 > Acros: ?78/1g; ?221/5g > 70 > Tray 11 > 500mg > Estimate > Solid > Yellow > 158985-37-6 > CC 30009 > tert-butyl 4-(4-(hydroxymethyl)phenyl)piperazine-1-carboxylate > GBP $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0680 0.4125 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0680 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4969 -0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4969 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4969 0.8236 0.0000 I 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 8 1 0 0 1 14 1 0 0 M END > 1-550 > 303.139 > MB, ACR (3) > CC40111 > Acros: ?132/1g; ?525/5g > 110 > Tray 11 > 40g > Weighed > Liquid > Amber > 731812-03-6 > 4-(3-iodobenzyl)morpholine > GBP > 500 > mg > 70 > 1 > g > 115 > 2.5 > g > 250 $$$$ CDXL12 22 24 0 0 0 0 0 0 0 0999 V2000 -0.7566 -0.4916 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7566 -1.3166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0421 -1.7291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6724 -1.3166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6724 -0.4916 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0421 -0.0791 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3844 -0.0805 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0964 -0.4916 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.0964 -1.3166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8108 -1.7291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5253 -1.3166 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.5253 -0.4916 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8108 -0.0791 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4685 -0.0805 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 -1.5548 0.7399 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.3618 0.9115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7743 0.1970 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2222 -0.4161 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.0269 1.3947 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2758 1.7291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5253 0.5314 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.4394 -0.2862 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 8 1 0 0 1 14 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 17 18 1 0 0 18 14 1 0 0 16 19 1 0 0 16 20 1 0 0 17 21 1 0 0 17 22 1 0 0 M END > 1-552 > 303.204 > MB, ACR, ALF, APO, SIG (9) > CC53239 > Acros: ?33/1g; ?130/5g // Apollo: ?146/1g // Sigma: ?50/1g // hydrochloride: Frontier Scientific: $75/1g > 30 > Tray 11 > 5g (PURITY?) > Estimate > Crystals > Colourless > 364794-80-9 > Material is a mixture of colourless crystals and amber oil /// HCl salt = 1073371-76-2 > 4-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)morpholine > GBP $$$$ CDXL12 22 24 0 0 0 0 0 0 0 0999 V2000 -0.7566 -0.4916 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7566 -1.3166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0421 -1.7291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6724 -1.3166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6724 -0.4916 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0421 -0.0791 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3844 -0.0805 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0964 -0.4916 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.0964 -1.3166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8108 -1.7291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5253 -1.3166 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.5253 -0.4916 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8108 -0.0791 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4685 -0.0805 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 -1.5548 0.7399 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.3618 0.9115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7743 0.1970 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2222 -0.4161 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.0269 1.3947 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2758 1.7291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5253 0.5314 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.4394 -0.2862 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 8 1 0 0 1 14 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 17 18 1 0 0 18 14 1 0 0 16 19 1 0 0 16 20 1 0 0 17 21 1 0 0 17 22 1 0 0 M END > 1-552 > 303.204 > MB, ACR, ALF, APO, SIG (9) > CC53239 > Acros: ?33/1g; ?130/5g // Apollo: ?146/1g // Sigma: ?50/1g // hydrochloride: Frontier Scientific: $75/1g > 30 > Tray 11 > 100mg > Estimate > Solid > White > 364794-80-9 > HCl salt = 1073371-76-2 > 4-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)morpholine > GBP $$$$ CDXL12 24 26 0 0 0 0 0 0 0 0999 V2000 -3.6369 0.1360 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.6369 -0.6890 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9225 -1.1015 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2080 -0.6890 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2080 0.1360 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9225 0.5485 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4234 -0.9439 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9385 -0.2765 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4234 0.3910 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0878 -1.6976 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2673 -1.7838 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2176 -1.1164 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1180 -0.3627 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1693 1.1729 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7194 1.7838 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3652 1.3438 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 1.0352 -1.2023 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.3361 -0.6231 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8193 0.0420 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.6369 -0.0440 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3026 0.7071 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4849 0.7930 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5184 -0.5372 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1841 0.2139 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 5 1 0 0 7 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 8 1 0 0 9 14 1 0 0 14 15 2 0 0 14 16 1 0 0 12 17 1 0 0 17 23 1 0 0 18 19 1 0 0 19 20 1 0 0 19 21 1 0 0 19 22 1 0 0 23 24 2 0 0 18 23 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 17 18 19 20 21 22 23 24 M SBL 1 1 19 M SMT 1 NHBoc M SBV 1 19 -0.8176 0.0859 M END > 1-659 > 309.359 > Not available > Tray 11 > 10g > Estimate > Powder > Red > tert-butyl (9-formyl-9H-fluoren-2-yl)carbamate $$$$ CDXL12 25 27 0 0 0 0 0 0 0 0999 V2000 1.4318 0.3898 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.9167 -0.2777 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4318 -0.9451 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6472 -0.6902 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0673 -1.1027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7818 -0.6902 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7818 0.1348 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0673 0.5473 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6472 0.1348 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6867 1.1744 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1347 1.7875 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4937 1.3459 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.5825 -1.9232 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4962 -1.1027 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 -2.2499 -0.7671 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.8019 -1.3802 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3894 -2.0947 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3032 -2.9152 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0569 -2.5796 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5556 -1.7158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.4694 -0.8953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7486 2.1305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1966 2.7436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0036 2.9152 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5556 2.3021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 1 0 0 5 6 2 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 1 9 1 0 0 4 9 2 0 0 10 11 2 0 0 10 12 1 0 0 1 10 1 0 0 13 14 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 13 17 1 0 0 17 18 1 0 0 17 19 1 0 0 16 20 1 0 0 16 21 1 0 0 6 14 1 0 0 22 23 1 0 0 22 25 1 0 0 22 24 1 0 0 12 22 1 0 0 M END > CC 53239 > 344.213 > MB, ACR (5) > CC53239 > Acros: ?138/1g; ?547/5g > 120 > Tray 11 > 1g > Estimate > Powder > Off-white > CC 53239 > tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate > GBP > 50 > mg > 15 > 100 > mg > 25 $$$$ CDXL12 25 27 0 0 0 0 0 0 0 0999 V2000 1.4318 0.3898 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.9167 -0.2777 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4318 -0.9451 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6472 -0.6902 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0673 -1.1027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7818 -0.6902 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7818 0.1348 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0673 0.5473 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6472 0.1348 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6867 1.1744 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1347 1.7875 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4937 1.3459 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.5825 -1.9232 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4962 -1.1027 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 -2.2499 -0.7671 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.8019 -1.3802 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3894 -2.0947 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3032 -2.9152 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0569 -2.5796 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5556 -1.7158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.4694 -0.8953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7486 2.1305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1966 2.7436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0036 2.9152 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5556 2.3021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 1 0 0 5 6 2 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 1 9 1 0 0 4 9 2 0 0 10 11 2 0 0 10 12 1 0 0 1 10 1 0 0 13 14 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 13 17 1 0 0 17 18 1 0 0 17 19 1 0 0 16 20 1 0 0 16 21 1 0 0 6 14 1 0 0 22 23 1 0 0 22 25 1 0 0 22 24 1 0 0 12 22 1 0 0 M END > CC 53239 > 344.213 > MB, ACR (5) > CC53239 > Acros: ?138/1g; ?547/5g > 120 > Tray 11 > 10ml (IMPURE) > Estimate > Oil > Brown > 864771-44-8 > CC 53239 // IMPURE > tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate > GBP $$$$ CDXL12 25 27 0 0 0 0 0 0 0 0999 V2000 1.4318 0.3898 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.9167 -0.2777 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4318 -0.9451 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6472 -0.6902 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0673 -1.1027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7818 -0.6902 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7818 0.1348 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0673 0.5473 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6472 0.1348 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6867 1.1744 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1347 1.7875 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4937 1.3459 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.5825 -1.9232 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4962 -1.1027 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 -2.2499 -0.7671 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.8019 -1.3802 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3894 -2.0947 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3032 -2.9152 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0569 -2.5796 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5556 -1.7158 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.4694 -0.8953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7486 2.1305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1966 2.7436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0036 2.9152 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5556 2.3021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 1 0 0 5 6 2 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 1 9 1 0 0 4 9 2 0 0 10 11 2 0 0 10 12 1 0 0 1 10 1 0 0 13 14 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 13 17 1 0 0 17 18 1 0 0 17 19 1 0 0 16 20 1 0 0 16 21 1 0 0 6 14 1 0 0 22 23 1 0 0 22 25 1 0 0 22 24 1 0 0 12 22 1 0 0 M END > CC 53239 > 344.213 > MB, ACR (5) > CC53239 > Acros: ?138/1g; ?547/5g > 120 > Tray 11 > 100mg > Estimate > Powder > Off-white > CC 53239 > tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate > GBP > 50 > mg > 15 > 100 > mg > 25 $$$$ CDXL12 26 29 0 0 0 0 0 0 0 0999 V2000 -2.1100 2.1068 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1100 1.2818 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3956 0.8693 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6811 1.2818 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6811 2.1068 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3956 2.5193 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1035 1.0269 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.5884 1.6943 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.1035 2.3618 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3576 0.2450 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1945 -0.3681 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0605 -1.1527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8675 -1.3242 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4195 -0.7111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1645 0.0735 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1215 -2.1061 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8220 2.5179 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4110 3.2299 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -3.5340 2.9290 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -3.2331 1.8059 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.9257 -2.2771 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1797 -3.0590 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9839 -3.2299 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5340 -2.6189 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2800 -1.8370 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4758 -1.6661 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 7 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 15 10 1 0 0 13 16 1 0 0 1 17 1 0 0 17 18 1 0 0 17 19 1 0 0 17 20 1 0 0 21 22 2 0 0 22 23 1 0 0 23 24 2 0 0 24 25 1 0 0 25 26 2 0 0 21 26 1 0 0 16 21 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 17 18 19 20 M SBL 1 1 19 M SMT 1 ^CF3 M SBV 1 19 0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 21 22 23 24 25 26 M SBL 2 1 29 M SMT 2 Ph M SBV 2 29 -0.8042 0.1709 M END > 1-609 > 360.376 > (2) > Available (2) > Tray 11 > 1g > Estimate > Solid > Brown > KM10140 > 1-(1-benzylpiperidin-4-yl)-5-(trifluoromethyl)-1H-benzo[d][1,2,3]triazole > GBP $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -0.7375 0.9098 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0209 1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0536 2.0562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8581 2.2392 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2807 1.5307 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8253 1.0515 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2480 1.7601 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7048 2.3810 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1817 2.9950 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1.1490 0.2958 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1636 -1.0205 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4872 -1.7763 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0054 -2.4344 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8218 -2.3368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1454 -1.5811 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6527 -0.9229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3144 -2.9950 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6563 -0.3624 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.3144 -0.8551 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0019 0.1303 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 1 1 0 0 2 6 1 0 0 6 7 1 0 0 7 8 1 0 0 8 3 1 0 0 4 9 1 6 0 6 10 1 6 0 10 18 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 11 16 1 0 0 14 17 1 0 0 11 18 1 0 0 18 19 2 0 0 18 20 2 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 11 10 11 12 13 14 15 16 17 18 19 20 M SBL 1 1 11 M SMT 1 OTs M SBV 1 11 -0.3236 0.7558 M END > 1-646 > 363.224 > Not available > Tray 11 > 85g > Weighed > Crystals > White > (3S,6S)-6-bromohexahydrofuro[3,2-b]furan-3-yl 4-methylbenzenesulfonate $$$$ CDXL12 28 30 0 0 0 0 0 0 0 0999 V2000 1.7442 0.7000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0297 0.2875 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7442 1.5250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3152 0.7000 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3152 1.5250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0297 1.9375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4586 1.9375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4586 2.7625 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.1731 1.5250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3993 0.2875 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3993 -0.5375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1137 -0.9500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8282 -0.5375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8282 0.2875 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1137 0.7000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6289 -1.7705 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.5427 -0.9500 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 -3.2963 -0.6144 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.8484 -1.2275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.4359 -1.9420 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3496 -2.7625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.1033 -2.4269 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.6020 -1.5631 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.5158 -0.7426 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.8876 1.9375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.8876 2.7625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.6020 2.3500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.6020 1.5250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 1 3 1 0 0 2 4 1 0 0 4 5 1 0 0 5 6 1 0 0 3 6 1 0 0 7 8 2 0 0 7 9 1 0 0 3 7 1 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 10 15 2 0 0 16 17 1 0 0 17 18 1 0 0 18 19 1 0 0 19 20 1 0 0 16 20 1 0 0 20 21 1 0 0 20 22 1 0 0 19 23 1 0 0 19 24 1 0 0 13 17 1 0 0 4 10 1 0 0 25 26 1 0 0 25 28 1 0 0 25 27 1 0 0 9 25 1 0 0 M END > 1-546 > 388.309 > MB, ACR (7) > CC 30039 > ACR: ?66/250mg, ?147/1g, ?565/5g > Tray 11 > 30g > Label > Powder > Off-white > 470478-90-1 > tert-butyl 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine-1-carboxylate $$$$ CDXL12 28 30 0 0 0 0 0 0 0 0999 V2000 1.7442 0.7000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0297 0.2875 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7442 1.5250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3152 0.7000 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3152 1.5250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0297 1.9375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4586 1.9375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4586 2.7625 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.1731 1.5250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3993 0.2875 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3993 -0.5375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1137 -0.9500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8282 -0.5375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8282 0.2875 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1137 0.7000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6289 -1.7705 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.5427 -0.9500 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 -3.2963 -0.6144 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.8484 -1.2275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.4359 -1.9420 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3496 -2.7625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.1033 -2.4269 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.6020 -1.5631 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.5158 -0.7426 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.8876 1.9375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.8876 2.7625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.6020 2.3500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.6020 1.5250 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 2 4 1 0 0 4 5 1 0 0 5 6 1 0 0 3 6 1 0 0 7 8 2 0 0 7 9 1 0 0 3 7 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 16 17 1 0 0 17 18 1 0 0 18 19 1 0 0 19 20 1 0 0 16 20 1 0 0 20 21 1 0 0 20 22 1 0 0 19 23 1 0 0 19 24 1 0 0 13 17 1 0 0 4 10 1 0 0 25 26 1 0 0 25 28 1 0 0 25 27 1 0 0 9 25 1 0 0 M END > 2 > CC 30039 > 388.309 > MB, ACR, APO (8) > CC30039 > Acros: ?147/1g; ?565/5g // Apollo: ?195/1g > 125 > Tray 11 > 10g > Estimate > Crystals > Brown > 470478-90-1 > CC 30039 > tert-butyl 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine-1-carboxylate > GBP > 500 > mg > 80 > 1 > g > 125 $$$$ CDXL12 32 35 0 0 0 0 0 0 0 0999 V2000 -1.0271 0.0788 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0271 -0.7462 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2425 -1.0012 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2425 -0.3337 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2425 0.3337 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0271 -0.0788 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0271 0.7462 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2425 1.0012 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7257 0.9988 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 0.7257 -0.9988 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 1.6922 -0.5620 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.5203 -2.1973 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1855 -2.6805 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0995 -3.4982 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3485 -3.8325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6833 -3.3493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7693 -2.5317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2625 -4.6502 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6063 -1.3797 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 2.4239 -1.4656 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7886 -1.2937 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.6922 0.5620 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.5203 2.1973 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1855 2.6805 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0995 3.4982 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3485 3.8325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6833 3.3493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7693 2.5317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2625 4.6502 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6063 1.3797 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -2.4239 1.4656 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7886 1.2937 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 4 6 1 0 0 6 7 1 0 0 7 8 1 0 0 8 5 1 0 0 5 9 1 6 0 4 10 1 6 0 6 11 1 6 0 11 19 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 15 18 1 0 0 12 19 1 0 0 19 20 2 0 0 19 21 2 0 0 1 22 1 1 0 22 30 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 26 29 1 0 0 23 30 1 0 0 30 31 2 0 0 30 32 2 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 11 11 12 13 14 15 16 17 18 19 20 21 M SBL 1 1 12 M SMT 1 OTs M SBV 1 12 -0.6651 0.4832 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 11 22 23 24 25 26 27 28 29 30 31 32 M SBL 2 1 24 M SMT 2 ^OTs M SBV 2 24 0.6651 -0.4832 M END > 1-645 > 454.514 > MB ONLY > NRB04851, NRB04852 > Tray 11 > 659g > Weighed > Powder > White > (3R,3aS,6S,6aS)-hexahydrofuro[3,2-b]furan-3,6-diyl bis(4-methylbenzenesulfonate) $$$$ CDXL12 31 30 0 0 0 0 0 0 0 0999 V2000 -3.8157 0.1239 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.8157 -0.7011 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1012 -1.1136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3867 -0.7011 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3867 0.1239 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1012 0.5364 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6021 -0.9560 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.1172 -0.2886 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6021 0.3788 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.2950 -0.2886 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1160 0.4234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9382 0.4234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3492 1.1354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1714 1.1354 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.5824 1.8474 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4046 1.8474 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.8157 2.5594 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5824 0.4234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4046 0.4234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.8157 -0.2886 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3480 -1.7379 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4031 -2.1406 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.4031 -1.3184 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4031 -2.9627 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4190 -2.1406 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.2252 -2.1406 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6303 2.1406 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.6303 2.9627 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6303 1.3184 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4524 2.1406 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1918 2.1406 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 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 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 2 0 0 14 18 1 0 0 18 19 1 0 0 19 20 2 0 0 7 21 1 0 0 22 23 2 0 0 22 24 2 0 0 22 25 1 0 0 22 26 1 0 0 27 28 2 0 0 27 29 2 0 0 27 30 1 0 0 27 31 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 22 23 24 25 26 M SMT 1 H2SO4 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 5 27 28 29 30 31 M SMT 2 H2SO4 M END > 0-735b > 479.568 > Not available > Tray 11 > 1g (STRUCTURE CORRECT?) > Estimate > Crystals > Off-white > Reference sample > N,N-diallyl-4-(1-methyl-1H-benzo[d]imidazol-2-yl)butan-1-amine bis(sulfate) > GBP $$$$ CDXL12 28 25 0 0 0 0 0 0 0 0999 V2000 -4.1107 2.1360 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2885 2.1360 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -2.8775 2.8480 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2885 3.5600 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8775 4.2719 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.5217 2.8480 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -5.3439 2.8480 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4664 2.1360 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8775 1.4240 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0553 1.4240 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6443 0.7120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8221 0.7120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4111 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4111 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8221 -0.7120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6443 -0.7120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0553 -1.4240 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8775 -1.4240 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2885 -2.1360 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 4.1107 -2.1360 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8775 -2.8480 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2885 -3.5600 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.5217 -2.8480 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5.3439 -2.8480 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8775 -4.2719 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.6996 -2.8480 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5787 0.6978 0.0000 I 0 5 0 0 0 0 0 2 0 0 0 0 3.6400 -0.6772 0.0000 I 0 5 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 2 0 0 1 6 1 0 0 6 7 2 0 0 2 8 1 0 0 2 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 17 18 1 0 0 18 19 1 0 0 19 20 1 0 0 19 21 1 0 0 21 22 1 0 0 20 23 1 0 0 23 24 2 0 0 22 25 2 0 0 19 26 1 0 0 M CHG 4 2 1 19 1 27 -1 28 -1 M END > 616.444 > Tray 11 > 1g > Estimate > Solid > Yellow $$$$ CDXL12 7 6 0 0 0 0 0 0 0 0999 V2000 -1.4252 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7108 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7108 0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 -0.6159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7132 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4252 -0.6159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7132 0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 2 4 2 0 0 4 5 1 0 0 5 6 2 0 0 5 7 1 0 0 M END > 96.1702 > ACR, SIG (3) > Sigma: ?43/5g > 6 > Tray 11 > 65g (PURITY?) > Weighed > Liquid > Colourless > 1000-86-8 > ">94oC" // PURITY? > 2,4-dimethylpenta-1,3-diene > GBP $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 0.7145 0.6166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.6195 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -1.0320 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.6195 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.4387 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.2055 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 0.6166 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -0.6166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -1.4387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 -1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 7 1 0 0 2 7 2 0 0 1 8 2 0 0 1 9 1 0 0 4 10 1 0 0 9 11 1 0 0 11 12 1 0 0 11 13 1 0 0 11 14 1 0 0 M END > 1-227 > 193.242 > MB, APO, ATL, SIG (8) > KM08419 > Sigma: ?52/5g // Apollo: ?90/1g; ?384/5g // Focus synthesis: $195/1g > 10 > Tray 11 - Maybridge Refs > 5g > Estimate > Solid > White > 92146-82-2 > tert-butyl 3-aminobenzoate > GBP $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -0.2452 0.0216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2452 -0.8034 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.5395 -1.0584 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0244 -0.3909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5395 0.2765 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7935 -1.8403 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7935 1.0584 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.0116 1.3124 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.5754 0.8043 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0476 1.8403 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -0.9103 0.5048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4270 1.1699 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.5754 0.9880 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.3935 -0.1603 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 1 0 0 4 5 2 0 0 5 1 1 0 0 3 6 1 0 0 5 7 1 0 0 7 8 2 0 0 7 9 2 0 0 7 10 1 0 0 1 11 1 0 0 11 12 1 0 0 11 13 1 0 0 11 14 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 7 8 9 10 M SBL 1 1 7 M SMT 1 SO2Cl M SBV 1 7 -0.2541 -0.7819 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 11 12 13 14 M SBL 2 1 11 M SMT 2 ^CF3 M SBV 2 11 0.6651 -0.4832 M END > 248.611 > ?? > Acros: ?167/1g; ?474/5g > 145 > Tray 11 - Maybridge Refs > 50ml (PURITY?) > Estimate > Liquid > Black > 519056-67-8 > AW 00087 // fuming liquid > 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-sulfonyl chloride > GBP $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -0.3560 0.6753 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -0.1497 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 -0.5622 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 -0.1497 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 0.6753 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 1.0878 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 -0.5608 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -0.1483 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4969 -0.5608 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4969 -1.3858 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -1.7983 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 -1.3858 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 1.0863 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.3739 1.7983 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1960 0.3743 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4969 1.4974 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 2 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 7 1 0 0 5 13 1 0 0 13 14 2 0 0 13 15 2 0 0 13 16 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 13 14 15 16 M SBL 1 1 14 M SMT 1 SO2Cl M SBV 1 14 -0.7120 -0.4111 M END > 1-533A > 262.713 > MB, ACR, APO (3) > CC17503 > Acros: ?143/1g; ?416/5g // Apollo: ?120/1g > 105 > Tray 11 - Maybridge Refs > 200mg + 10mg (PURITY?) > Estimate > Solid > White > 337508-68-6 > CC 17503 // colourless crystals + yellow oil // PURITY ? > 6-morpholinopyridine-3-sulfonyl chloride > GBP $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -2.5287 2.0992 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5287 1.2742 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7440 1.0192 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.2591 1.6867 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.7440 2.3541 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4900 0.2373 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0420 -0.3758 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7871 -1.1604 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9801 -1.3319 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4281 -0.7188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6830 0.0658 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3761 -0.8898 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 0.7117 -1.6434 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.5321 -1.5572 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7037 -0.7502 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9892 -0.3377 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.2870 -0.1669 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5287 -0.7502 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7457 -2.3541 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2466 -1.9697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 1 0 0 4 5 2 0 0 5 1 1 0 0 3 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 6 1 0 0 10 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 15 16 1 0 0 16 12 1 0 0 15 17 1 0 0 15 18 1 0 0 14 19 1 0 0 14 20 1 0 0 M END > 270.135 > Acros: ?130/1g; ?370/5g > 115 > Tray 11 - Maybridge Refs > 1g > Estimate > Crystals > Colourless > 852227-94-2 > CC 32959 > 1-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-pyrazole > GBP > 50 > mg > 15 > 100 > mg > 25 $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Tray 12 > 500mg > Estimate > Powder > White > NA $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > MB only > BTB14913 > Tray 12 > 10g > Estimate > Crystals > White > NA $$$$ CDXL12 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.2361 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.4125 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 0.4125 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 5 8 1 0 0 1 9 1 0 0 M END > 0-590 > 130.095 > KO, APO, MAT (5) > AS-0054 > APO: ?140/100mg, ?334/500mg; Synthonix: $880/1g > Tray 12 > 3g > Estimate > Powder > White > 159783-22-9 > 3,5-difluoropyridin-4-amine $$$$ CDXL12 8 8 0 0 0 0 0 0 0 0999 V2000 -0.9214 -0.2839 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9214 -1.1089 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1368 -1.3639 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3481 -0.6964 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1368 -0.0290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1173 0.7529 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9214 0.9238 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -0.4329 1.3639 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 1 0 0 4 5 2 0 0 5 1 1 0 0 5 6 1 0 0 6 7 1 0 0 6 8 2 0 0 M END > 1-321 > 130.529 > MB, KO, APO, ACR (7) > CC02102 > 7X-0706 > ACR ?56/1g, ?181/10g; APO: ?52/1g, ?180/10g > Tray 12 > 500mg > Estimate > Crystals > White > 26214-65-3 $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.0305 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.6195 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.8527 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 0.0000 1.4416 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 0.7120 1.8527 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 1.8527 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 3 7 1 0 0 6 8 1 0 0 8 9 2 0 0 8 10 1 0 0 M CHG 4 3 1 7 -1 8 1 10 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 NO2 M SBV 1 8 0.0000 -0.8221 M END > 140.097 > ACR, APO, SIG, TCI (20) > TCI: ?79/100g > Tray 12 > 9g > Label > Crystals > Brown > 1124-33-0 $$$$ CDXL12 10 11 0 0 0 0 0 0 0 0999 V2000 -0.7145 -0.2223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -1.0473 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.4598 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.0473 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.2223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.1902 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6674 0.6752 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4125 1.4598 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4125 1.4598 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6674 0.6752 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 1 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 6 1 0 0 M END > 142.196 > SIG (3) > Tray 12 > 20ml > Estimate > Liquid > Yellow > 177-10-6 > 1,4-dioxaspiro[4.5]decane $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 0.0733 0.2805 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0733 -0.5445 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.8579 -0.7995 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.3429 -0.1320 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8579 0.5354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5918 0.7637 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1120 1.3173 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.1120 -1.5814 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3429 0.4293 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 -0.5059 1.5814 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 1 0 0 4 5 2 0 0 5 1 1 0 0 1 6 1 0 0 5 7 1 0 0 3 8 1 0 0 6 9 1 0 0 6 10 2 0 0 M END > 7-098 > 144.559 > MB, ACR, FLR, APO, ATL (10) > APO: ?130/1g; ACR: ?82/1g, ?212/10g; > Tray 12 > 5g > Estimate > Solid > Brown > 175204-81-6 $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6724 -0.6993 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0396 -0.2882 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 0.7933 -0.6238 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3453 -0.0107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9328 0.7038 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1258 0.5323 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3844 -1.1104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0964 -1.5214 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 1.5979 1.1870 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8469 1.5214 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0104 -0.4939 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0964 0.3237 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 2 1 0 0 1 7 3 0 0 7 8 1 0 0 5 9 1 0 0 5 10 1 0 0 4 11 1 0 0 4 12 1 0 0 M END > 151.999 > (1) > Tray 12 > 30ml > Estimate > Liquid > Off-white > 2-ethynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.8229 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -1.6464 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.6464 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.4132 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 3 8 1 0 0 5 9 1 0 0 9 10 2 0 0 9 11 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 CO2H M SBV 1 9 -0.7120 -0.4111 M END > 1-051 > 155.126 > KO, MAT, APO, FLU, ATL (15) > TCI: ?30/1g, ?100/5g; APO: ?38/1g, ?96,5g > Tray 12 > 1.5g > Estimate > Powder > Brown > 825-22-9 $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.8229 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -1.6464 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.6464 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.4132 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 3 8 1 0 0 5 9 1 0 0 9 10 2 0 0 9 11 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 CO2H M SBV 1 9 -0.7120 -0.4111 M END > 1-052 > 155.126 > APO, TCI, DUR, MAT, ATL (15) > KC-0713 > APO: ?38/1g, ?96/5g, ; TCI: ?100/5g > Tray 12 > 200mg > Estimate > Powder > Off-white > 825-22-9 > 2-amino-3-fluorobenzoic acid $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4265 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 1.2361 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.2346 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.0014 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.2346 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 4 8 1 0 0 5 9 1 0 0 9 10 1 0 0 9 11 2 0 0 M END > 1-073 > 155.126 > MB, ALF, APO, ACR, TCI, SIG (20) > BTB07342 > ALF: ?21/1g, ?78/5g, ?318/25g; APO: ?55/25g > Tray 12 > 1g > Estimate > Powder > Off-white > 434-76-4 > 2-amino-6-fluorobenzoic acid $$$$ CDXL12 12 13 0 0 0 0 0 0 0 0999 V2000 -1.9658 0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9658 -0.1003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2514 -0.5128 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5369 -0.1003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5369 0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2514 1.1372 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2477 -0.3553 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7326 0.3122 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2477 0.9796 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.5548 0.3122 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9658 1.0242 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5018 -1.1372 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 8 10 1 0 0 10 11 1 0 0 7 12 1 0 0 M END > 162.189 > (15) > Tray 12 > 300mg > Estimate > Powder > Brown > 7467-35-8 > (1-methyl-1H-benzo[d]imidazol-2-yl)methanol $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -1.0705 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 -1.0284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -1.4409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 -1.0284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 0.2091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -1.4395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 -1.4395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 -0.2034 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 1.0298 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 1.4409 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 6 8 1 0 0 2 9 1 0 0 4 10 1 0 0 7 11 1 0 0 7 12 2 0 0 12 13 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 NOH M SBV 1 12 0.0000 -0.8221 M END > 163.216 > SIG, CHEMBRIDGE (3) > SIG: ?47/5mg > Tray 12 > 2g > Estimate > Powder > White > 2,4,6-trimethylbenzaldehyde oxime $$$$ CDXL12 12 13 0 0 0 0 0 0 0 0999 V2000 -1.3492 -0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3492 -1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6348 -1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0797 -1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0797 -0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6348 0.2084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8643 -1.2840 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3492 -0.6166 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.8643 0.0508 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1184 0.8327 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.6348 1.0305 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3468 1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 9 10 1 0 0 6 11 1 0 0 11 12 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 12 M SMT 1 OMe M SBV 1 12 0.0000 -0.8221 M END > 7-125 > 164.161 > MB, APO, ACR, (4) > MO00345 > APO: ?95/1g; > Tray 12 > 200mg > Estimate > Powder > Off-white > 177995-40-3 > 4-methoxybenzo[d]isoxazol-3-amine $$$$ CDXL12 11 12 0 0 0 0 0 0 0 0999 V2000 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 -0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 0.8236 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 5 1 0 0 9 11 1 0 0 M END > 1-435 > 164.592 > SIG, ATL, KO (10) > 1D-008 > ATL: ?125/10g > Tray 12 > 1.5g > Estimate > Solid > Brown > 1448-87-9 > 2-chloroquinoxaline $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -1.0705 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 1.6464 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 0.8229 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 -0.8243 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 1.0705 -1.6464 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 -0.4132 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 1 8 1 0 0 5 9 1 0 0 4 10 1 0 0 10 11 2 0 0 10 12 1 0 0 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 -0.7120 0.4111 M END > 166.177 > MB, ACR, TCI , SIG (10) > MB SP00708 > TCI: ?38/25g > Tray 12 > 2g > Estimate > Powder > Yellow > 59146-96-2 $$$$ CDXL12 14 16 0 0 0 0 0 0 0 0999 V2000 -2.1781 -0.7580 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3720 -0.9338 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8168 -0.3235 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0677 0.4624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8737 0.6381 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4289 0.0279 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0082 -0.3279 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2672 0.4554 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3977 0.9438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5570 -0.9438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3649 -0.7765 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6239 0.0068 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0751 0.6227 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4289 0.1735 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 3 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 4 1 0 0 7 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 8 1 0 0 12 14 1 0 0 M END > 181.233 > ALF, SIG, ACR (15) > ALF: ?100/25g > Tray 12 > 50mg > Estimate > Powder > White > 153-78-6 > 9H-fluoren-2-amine $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 0.4132 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 2.4944 0.0021 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 1.2354 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4944 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 1 0 0 9 11 1 0 0 2 12 1 0 0 M END > 1-6148 > 182.412 > SIG (4) > SIG: ?80/1g, ?470/10g; Synthonix $160/1g, $480/5g > Tray 12 > 1g > Estimate > Powder > Yellow > 154230-29-2 $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 -1.6098 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6098 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8954 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1809 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1809 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8954 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6037 -0.6674 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.0886 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6037 0.6674 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9108 0.0000 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 2.3218 -0.7120 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.3218 0.7120 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.3218 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 8 10 1 0 0 10 11 1 0 0 10 12 1 0 0 1 13 1 0 0 M END > 1-572 > 192.043 > MB, ACR, APO, (4) > MO00912 > APO: ?136/1g; ACR: ?106/1g > Tray 12 > 5g (CRUDE) > Estimate > Solid > Off-white > 136099-65-5 $$$$ CDXL12 10 11 0 0 0 0 0 0 0 0999 V2000 -0.9932 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9932 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2788 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4357 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4357 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2788 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2203 -0.6674 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7052 0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2203 0.6674 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.7052 0.8236 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 1 2 0 0 4 7 2 0 0 7 8 1 0 0 8 9 1 0 0 9 5 2 0 0 1 10 1 0 0 M END > 1-6151 > 199.005 > MB, ACR, APO, ALF (5) > CC09710 > ACR: ?65/1g, ?363/10g; APO: ?74/1g, ?226/5g; ALF: ?29/1g > Tray 12 > 50g > Estimate > Powder > Yellow > 51376-06-8 $$$$ CDXL12 15 16 0 0 0 0 0 0 0 0999 V2000 0.6516 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0629 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7773 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6516 1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3661 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0806 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7950 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7950 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0806 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3661 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4893 0.0014 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.2430 0.3370 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7950 -0.2761 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3825 -0.9906 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5756 -0.8190 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 5 10 2 0 0 1 4 2 0 0 1 5 1 0 0 3 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 15 11 1 0 0 M END > 1-647 > 203.28 > Not available > Tray 12 > 58g > Label > Powder > White > 1-phenyl-3-(pyrrolidin-1-yl)propan-1-one $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -1.4265 0.0014 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -1.2361 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -1.2346 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 1.2361 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -0.8207 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 2 7 1 0 0 6 8 1 0 0 4 9 1 0 0 5 10 1 0 0 10 11 1 0 0 11 12 2 0 0 11 13 1 0 0 M END > SC-10-04 > 206.029 > Not available > Tray 12 > 500mg > Estimate > Powder > White $$$$ CDXL12 11 8 0 0 0 0 0 0 0 0999 V2000 -2.1372 0.3975 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4227 0.8100 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7107 0.3989 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 0.8100 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7132 0.3989 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4252 0.8100 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1372 0.3989 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.8492 0.8085 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.8492 0.8100 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.2751 -0.7670 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 2.3656 -0.8100 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 7 1 0 0 1 8 1 0 0 7 9 1 0 0 M END > 12-113 > 209.072 > Not available > Tray 12 > 1.5g > Estimate > Powder > Yellow $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -0.0012 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7132 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4252 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1372 0.8236 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7132 0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7132 1.6443 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4252 2.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1372 1.6443 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1372 0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4252 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0012 -0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7132 -0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7132 -1.6443 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0012 -2.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7108 -1.6443 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7108 -0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 1 0 0 5 6 2 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 5 10 1 0 0 1 5 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 11 16 1 0 0 1 11 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 5 6 7 8 9 10 M SBL 1 1 10 M SMT 1 ^Ph M SBV 1 10 0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 11 12 13 14 15 16 M SBL 2 1 17 M SMT 2 Ph M SBV 2 17 0.0000 0.8221 M END > SC-3504 > 210.271 > Not available > Tray 12 > 5ml > Estimate > Oil > Yellow > 3,3-diphenylprop-2-en-1-ol $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 1.6471 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -1.6471 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.8236 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 0.7145 -1.6457 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -0.4125 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 3 8 1 0 0 4 9 1 0 0 9 10 2 0 0 9 11 1 0 0 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 NO2 M SBV 1 9 -0.7120 0.4111 M END > 1-6149 > 217.02 > MB, KO, ACR, APO, TCI, SIG (25) > KM06414 > AS-0017 > ACR: ?14/1g; TCI: ?55/5g, ?194/25g; SIG: ?35/5g > Tray 12 > 300g > Estimate > Powder > Orange > 875-51-4 $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -2.1409 1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1409 0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.2084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.2084 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7170 0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7170 1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -1.0305 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0179 -0.9190 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 -0.6180 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.8400 0.5050 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 5 1 0 0 3 11 1 0 0 11 12 1 0 0 8 13 1 0 0 13 14 1 0 0 13 15 1 0 0 13 16 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 13 14 15 16 M SBL 1 1 14 M SMT 1 CF3 M SBV 1 14 -0.7120 0.4111 M END > 1-325 > 227.183 > Indofine only > Tray 12 > 560mg > Estimate > Powder > Off-white > 8-methoxy-2-(trifluoromethyl)quinoline $$$$ CDXL12 18 20 0 0 0 0 0 0 0 0999 V2000 -2.8529 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8529 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7095 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0050 -0.8236 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0050 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7095 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7170 -1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7095 1.2361 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 -1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8529 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8529 -0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 0.4096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 5 1 0 0 8 11 1 0 0 10 12 2 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 13 18 1 0 0 11 13 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 13 14 15 16 17 18 M SBL 1 1 20 M SMT 1 Ph M SBV 1 20 -0.7120 -0.4111 M END > 0-177 > 237.296 > Not available > Tray 12 > 400mg > Label > Crystals > Off-white > 2-benzyl-2,3-dihydroisoquinolin-4(1H)-one $$$$ CDXL12 18 20 0 0 0 0 0 0 0 0999 V2000 0.0351 -0.4916 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0351 -1.3166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7496 -1.7291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4641 -1.3166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4641 -0.4916 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7496 -0.0791 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2487 -1.5715 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.7336 -0.9041 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.2487 -0.2367 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.6769 -0.0805 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 -0.7631 0.7399 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.5701 0.9115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9826 0.1970 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4305 -0.4161 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.2352 1.3947 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4841 1.7291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7336 0.5314 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6477 -0.2862 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 1 2 0 0 4 7 2 0 0 7 8 1 0 0 8 9 1 0 0 9 5 2 0 0 1 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 10 1 0 0 12 15 1 0 0 12 16 1 0 0 13 17 1 0 0 13 18 1 0 0 M END > 1-6153 > 246.07 > SIG, ALF (4) > SIG: ?71/1g; ALF: ?38/ > Tray 12 > 2g > Estimate > Solid > Yellow > 1073355-14-2 $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -2.1434 -1.2318 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -2.0568 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -2.4693 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -2.0568 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -1.2318 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -0.8193 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -2.4693 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -2.0568 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.2318 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.8193 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -2.4693 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -2.0568 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -1.2318 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.8193 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.0029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 1.6471 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.6471 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 2.4693 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 5 1 0 0 8 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 9 1 0 0 10 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 17 19 1 0 0 19 20 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 19 20 M SBL 1 1 21 M SMT 1 OMe M SBV 1 21 -0.7120 -0.4111 M END > 3-109 > 262.303 > (2) > Tray 12 > 180g > Label > Crystals > Yellow > (E)-methyl 3-(anthracen-9-yl)acrylate $$$$ CDXL12 14 16 0 0 0 0 0 0 0 0999 V2000 -1.3194 0.8494 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8749 0.2395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6244 -0.5466 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8184 -0.7227 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2629 -0.1128 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5134 0.6733 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5621 -0.1174 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8215 0.6657 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1568 1.1544 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.1106 -0.7337 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9186 -0.5667 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1780 0.2164 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6294 0.8327 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1780 -1.1544 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 6 1 0 0 7 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 8 1 0 0 3 14 1 0 0 M END > 1-6159 > 263.153 > TCI, SIG (3) > TCI: ?79/5g; SIG: ?47/50mg (Rare chemical library) > Tray 12 > USED > Estimate > Powder > Yellow > 22439-61-8 $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -2.4548 -0.4916 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4548 -1.3166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7404 -1.7291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0259 -1.3166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0259 -0.4916 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7404 -0.0791 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3139 -0.0805 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3981 -0.4916 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1101 -0.0805 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 -3.1668 -1.7277 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.8637 -0.4161 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4158 0.1970 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0033 0.9115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1963 0.7399 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.6684 1.3947 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9173 1.7291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1668 0.5314 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0809 -0.2862 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 2 0 0 8 9 1 0 0 2 10 1 0 0 9 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 9 1 0 0 13 15 1 0 0 13 16 1 0 0 12 17 1 0 0 12 18 1 0 0 M END > 1-6146 > 264.556 > SIG, ALF (2) > SIG: ?43/1g; ALF: ?43/1g, ?173/5g > Tray 12 > 10g > Estimate > Powder > Yellow $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -1.7281 0.8762 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7281 0.0512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0136 -0.3613 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2991 0.0512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2991 0.8762 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0136 1.2887 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4855 -0.2037 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.9704 0.4637 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4855 1.1311 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7395 -0.9856 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1521 -1.4984 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6019 -2.1094 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7978 -1.9385 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5437 -1.1566 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0938 -0.5456 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8980 -0.7165 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1894 -1.5966 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4401 1.2873 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -2.4401 2.1094 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.1521 0.8762 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 16 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 16 15 1 0 0 14 10 1 0 0 10 17 2 0 0 7 10 1 0 0 1 18 1 0 0 18 19 2 0 0 18 20 1 0 0 M CHG 2 18 1 20 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 10 11 12 13 14 15 16 17 M SBL 1 1 19 M SMT 1 Bz M SBV 1 19 -0.2541 0.7819 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 18 19 20 M SBL 2 1 20 M SMT 2 ^NO2 M SBV 2 20 0.7120 -0.4111 M END > 1-212 > 266.251 > Not available > Tray 12 > 700mg > Estimate > Powder > Brown $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -3.2102 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2102 -0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4957 -0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7812 -0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7812 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4957 0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 -0.8229 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.9221 -0.8229 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 1.6464 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0692 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0692 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7837 -0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4982 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4982 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7837 0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2102 -0.8243 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 3.9221 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2102 -1.6464 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 4 8 1 0 0 2 9 1 0 0 7 10 1 0 0 10 11 2 0 0 7 12 2 0 0 11 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 13 1 0 0 16 19 1 0 0 19 20 1 0 0 19 21 1 0 0 M END > 0-777 > 283.322 > (2) > Tray 12 > 200mg > Estimate > Crystals > Brown $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -2.1385 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -1.0284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -1.4409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7095 -1.0284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7095 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 0.2091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8504 -1.4395 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -1.4395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8504 0.2077 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.2077 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8504 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8504 1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 1.4409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 2 7 1 0 0 4 8 1 0 0 1 9 1 0 0 5 10 1 0 0 10 11 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 12 17 1 0 0 11 12 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 12 13 14 15 16 17 M SBL 1 1 18 M SMT 1 Ph M SBV 1 18 -0.7120 -0.4111 M END > 292.171 > Not available > Tray 12 > 2g > Estimate > Powder > Yellow > 4-(benzyloxy)-2-bromo-5-methylaniline $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 -3.9209 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.9209 -1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2064 -1.4430 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4920 -1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4920 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2064 0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2064 1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7800 -1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7800 0.2055 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0680 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7800 -0.2055 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4920 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2064 -0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9209 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9209 1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2064 1.4430 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4920 1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7800 1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2064 -1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 4 8 1 0 0 5 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 20 15 1 0 0 20 21 1 0 0 16 22 1 0 0 M END > 298.419 > Not available > Tray 12 > 2g > Estimate > Solid > Colourless > "180oC @ 0.6mmgHg" > 1,4-bis(2,6-dimethylphenoxy)butane $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 2.8480 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8480 1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1360 1.4387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4240 1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4240 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1360 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 -0.2055 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -0.2055 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.0277 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1360 1.4387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8480 1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8480 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1360 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1360 -1.0277 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -2.8480 -1.4387 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -1.4387 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 2.1360 -1.0277 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 1.4240 -1.4387 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8480 -1.4387 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 8 9 1 0 0 8 10 2 0 0 9 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 11 1 0 0 16 17 1 0 0 17 18 2 0 0 17 19 1 0 0 6 20 1 0 0 20 21 2 0 0 20 22 1 0 0 M CHG 4 17 1 19 -1 20 1 22 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 17 18 19 M SBL 1 1 18 M SMT 1 NO2 M SBV 1 18 0.0000 0.8221 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 20 21 22 M SBL 2 1 21 M SMT 2 NO2 M SBV 2 21 0.0000 0.8221 M END > 302.242 > SIG, Chembridge (4) > SIG: ?47/1mg !! (rare cpd library) > Tray 12 > 3g > Estimate > Powder > Yellow > 1,3-bis(2-nitrophenyl)urea $$$$ CDXL12 24 26 0 0 0 0 0 0 0 0999 V2000 0.3548 -0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0692 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0692 0.8236 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.0000 0.0000 P 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 1.2332 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7812 1.6443 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4932 1.2332 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4932 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7812 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7683 -0.7120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5904 -0.7120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0015 -1.4240 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5904 -2.1360 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7683 -2.1360 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -1.4240 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0538 0.7120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8760 0.7120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2870 1.4240 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8760 2.1360 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0538 2.1360 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 1.4240 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7812 -0.4096 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4932 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 1 4 2 0 0 4 5 1 0 0 4 11 1 0 0 4 17 1 0 0 5 6 2 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 5 10 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 11 16 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 20 21 1 0 0 21 22 2 0 0 17 22 1 0 0 2 23 1 0 0 23 24 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SAL 1 4 19 20 21 22 M SBL 1 1 3 M SMT 1 ^PPh3 M SBV 1 3 0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 23 24 M SBL 2 1 25 M SMT 2 OMe M SBV 2 25 -0.7120 0.4111 M END > 334.348 > ACR, APO, ALF, TCI, SIG, TOR (10) > ALF: ?30/5g > Tray 12 > 5g > Estimate > Powder > White > 2605-67-6 > methyl 2-(triphenylphosphoranylidene)acetate $$$$ CDXL12 25 28 0 0 0 0 0 0 0 0999 V2000 -2.2904 0.1793 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2904 -0.6457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5759 -1.0582 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8615 -0.6457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8615 0.1793 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5759 0.5918 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0768 -0.9006 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4081 -0.2332 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0768 0.4343 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6376 0.8468 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4893 1.1487 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1772 -1.6825 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2302 -0.2332 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2862 1.3623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4990 2.1564 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2931 2.3692 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8745 1.7878 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6617 0.9937 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8676 0.7809 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6413 -0.9452 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2302 -1.6572 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6413 -2.3692 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4634 -2.3692 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8745 -1.6572 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4634 -0.9452 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 5 1 0 0 9 10 1 0 0 9 11 1 0 0 7 12 2 0 0 8 13 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 14 19 1 0 0 11 14 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 23 24 1 0 0 24 25 2 0 0 20 25 1 0 0 13 20 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 14 15 16 17 18 19 M SBL 1 1 21 M SMT 1 ^Ph M SBV 1 21 0.7969 -0.2135 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 20 21 22 23 24 25 M SBL 2 1 28 M SMT 2 Ph M SBV 2 28 -0.4111 0.7120 M END > DPC 10:55/4 > 335.439 > Not available > Tray 12 > 1g > Label > Powder > Yellow > 2,3-dibenzyl-3-hydroxyoctahydro-1H-isoindol-1-one $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 -2.4969 0.4125 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.4969 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 1.6471 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -3.2089 -0.8236 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 -1.6471 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 2.4969 0.8236 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4969 1.6457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4969 -0.8236 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.2089 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 2 8 1 0 0 5 9 1 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 10 1 0 0 12 16 1 0 0 14 17 1 0 0 17 18 1 0 0 13 19 1 0 0 19 20 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 17 18 M SBL 1 1 18 M SMT 1 OMe M SBV 1 18 -0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 19 20 M SBL 2 1 20 M SMT 2 OMe M SBV 2 20 -0.7120 0.4111 M END > 1-698 > 339.188 > Not available > Tray 12 > 1.2g > Weighed > Powder > White $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -0.2798 -1.0480 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2798 -1.8730 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.5048 -2.1279 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.9897 -1.4605 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5048 -0.7930 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7589 -0.0111 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1.5435 0.2438 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.5435 1.0688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7589 1.3237 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2739 0.6563 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1479 1.8739 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9298 2.1279 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8779 1.8199 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3611 1.1547 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9449 -0.5647 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8590 0.2529 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5241 0.7361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2752 0.4017 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3611 -0.4159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6960 -0.8991 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 1 0 0 4 5 2 0 0 5 1 1 0 0 5 6 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 6 1 0 0 9 11 1 0 0 9 12 1 0 0 8 13 1 0 0 8 14 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 15 20 1 0 0 1 15 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 15 16 17 18 19 20 M SBL 1 1 22 M SMT 1 ^Ph M SBV 1 22 0.6651 -0.4832 M END > 340.212 > Not available > Tray 12 > 112g > Weighed > Liquid > Colourless $$$$ CDXL12 26 27 0 0 0 0 0 0 0 0999 V2000 -3.2089 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2089 -1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4944 -1.4430 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7800 -1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7800 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4944 0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4944 1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2064 1.4402 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 -1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -1.0305 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 0.2055 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0680 -0.2055 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7800 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4944 -0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2089 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2089 1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4944 1.4430 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7800 1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0680 1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4944 -1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2064 -1.4402 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 1.0305 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.9209 1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.9209 -1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 7 8 1 0 0 4 9 1 0 0 9 10 1 0 0 5 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 20 15 1 0 0 20 21 1 0 0 16 22 1 0 0 22 23 1 0 0 21 24 1 0 0 18 25 1 0 0 2 26 1 0 0 M END > 362.417 > Not available > Tray 12 > 10g > Estimate > Powder > White > ((ethane-1,2-diylbis(oxy))bis(5-methylbenzene-3,2,1-triyl))tetramethanol $$$$ CDXL12 27 28 0 0 0 0 0 0 0 0999 V2000 -3.5600 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5600 -1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8480 -1.4387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1360 -1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1360 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8480 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 0.2055 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -1.4387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -1.0277 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.8480 1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5600 1.4387 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -4.2719 -1.4387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4240 0.2055 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1360 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8480 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5600 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5600 -1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8480 -1.4387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1360 -1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8480 1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5600 1.4387 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4240 -1.4387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 -1.0277 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 4.2719 -1.4387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 4 9 1 0 0 9 10 1 0 0 6 11 1 0 0 11 12 1 0 0 2 13 1 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 20 15 1 0 0 16 21 1 0 0 21 22 1 0 0 20 23 1 0 0 23 24 1 0 0 18 25 1 0 0 26 27 1 0 0 14 27 1 0 0 8 26 1 0 0 M END > 376.443 > Not available > Tray 12 > 12g > Weighed > Powder > Off-white > ((propane-1,3-diylbis(oxy))bis(5-methylbenzene-3,2,1-triyl))tetramethanol $$$$ CDXL12 28 30 0 0 0 0 0 0 0 0999 V2000 -1.7453 -0.6993 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7453 -1.5243 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0309 -1.9368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3164 -1.5243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3164 -0.6993 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0309 -0.2868 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3956 -0.2882 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1101 -0.7007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8245 -0.2882 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8245 0.5368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1101 0.9493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3956 0.5368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5365 0.9478 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 3.2902 0.6123 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.8422 1.2254 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4297 1.9399 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6228 1.7683 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.3438 2.7575 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.0949 2.4231 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.5933 1.5598 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.5074 0.7421 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1693 -1.5243 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.8813 -1.9354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.5933 -2.3464 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.8813 -2.7575 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.5933 -1.5243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4573 -1.9354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4573 -2.7575 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 1 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 12 7 1 0 0 10 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 13 1 0 0 16 18 1 0 0 16 19 1 0 0 15 20 1 0 0 15 21 1 0 0 22 23 1 0 0 23 24 1 0 0 23 25 1 0 0 23 26 1 0 0 27 28 2 0 0 22 27 1 0 0 2 27 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 22 23 24 25 26 27 28 M SBL 1 1 30 M SMT 1 ^Boc M SBV 1 30 0.7120 0.4111 M END > 388.309 > Not available > Tray 12 > CRUDE > Estimate > Liquid > Black > tert-butyl 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine-1-carboxylate $$$$ CDXL12 28 29 0 0 0 0 0 0 0 0999 V2000 0.7120 1.6443 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4240 2.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 1.6428 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8529 2.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8529 2.8803 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 3.2928 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4240 2.8803 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 0.8207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8504 0.4096 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 3.2914 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 4.1135 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.5649 3.2914 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8529 -2.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8529 -2.8803 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -3.2928 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -2.8803 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -2.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -1.6428 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -1.6443 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -3.2914 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -4.1135 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -0.8207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8504 -0.4096 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.5649 -3.2914 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 2 0 0 5 6 1 0 0 6 7 2 0 0 7 2 1 0 0 3 8 1 0 0 8 9 1 0 0 7 10 1 0 0 10 11 1 0 0 5 12 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 13 1 0 0 17 19 1 0 0 19 20 1 0 0 20 21 1 0 0 21 22 1 0 0 16 23 1 0 0 23 24 1 0 0 18 25 1 0 0 25 26 1 0 0 14 27 1 0 0 22 28 1 0 0 1 28 1 0 0 M END > 390.47 > Not available > Tray 12 > 10g > Weighed > Powder > White > ((butane-1,4-diylbis(oxy))bis(5-methylbenzene-3,2,1-triyl))tetramethanol $$$$ CDXL12 34 36 0 0 0 0 0 0 0 0999 V2000 -1.5566 2.0596 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5566 1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8422 0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1277 1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1277 2.0596 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8422 2.4721 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.8422 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2686 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5566 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5566 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8422 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1277 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1277 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8422 -2.4721 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -2.9806 1.2346 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.6926 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.4071 1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -5.1215 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -5.1215 -0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.4071 -0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.6926 -0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -5.9062 1.0785 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -6.3911 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -5.9062 -0.2564 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.5407 1.0026 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.2551 1.4151 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.9671 1.0040 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5.6791 1.4151 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 6.3911 1.0040 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8287 1.4137 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.5407 0.1805 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5.6791 2.2372 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 4.9671 0.1819 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 4.2551 2.2372 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 1 1 0 0 3 7 1 6 0 2 8 1 1 0 7 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 7 1 0 0 11 14 1 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 20 21 2 0 0 21 16 1 0 0 18 22 1 0 0 22 23 1 0 0 23 24 1 0 0 24 19 1 0 0 25 26 1 0 0 26 27 1 0 0 27 28 1 0 0 28 29 1 0 0 25 30 1 0 0 25 31 2 0 0 28 32 2 0 0 27 33 1 0 0 26 34 1 0 0 M END > 10-1151 > 479.452 > PAROXETINE > Tray 12 > 200mg > Estimate > Powder > White > Paroxetine (+) $$$$ CDXL12 29 30 0 0 0 0 0 0 0 0999 V2000 -4.2719 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.2719 -1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5600 -1.4387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8480 -1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8480 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5600 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1360 0.2055 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1360 -1.4387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -1.0277 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -3.5600 1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.2719 1.4387 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -4.9839 -1.4387 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 2.1360 0.2055 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8480 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5600 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.2719 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.2719 -1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5600 -1.4387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8480 -1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5600 1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.2719 1.4387 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 2.1360 -1.4387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4240 -1.0277 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 4.9839 -1.4387 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4240 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 8 9 1 0 0 4 10 1 0 0 10 11 1 0 0 6 12 1 0 0 12 13 1 0 0 2 14 1 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 21 16 1 0 0 17 22 1 0 0 22 23 1 0 0 21 24 1 0 0 24 25 1 0 0 19 26 1 0 0 27 28 1 0 0 28 29 1 0 0 15 29 1 0 0 27 9 1 0 0 M END > 785.822 > Not available > Tray 12 > 3g > Estimate > Powder > Off-white > 1,5-bis(4-bromo-2,6-bis(bromomethyl)phenoxy)pentane $$$$ CDXL12 7 6 0 0 0 0 0 0 0 0999 V2000 -1.4252 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7108 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7108 0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 -0.6159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7132 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4252 -0.6159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7132 0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 2 4 2 0 0 4 5 1 0 0 5 6 1 0 0 5 7 2 0 0 M END > 1-407 > 96.1702 > SIG, ACR, MP > ACR: ?43/5g, ?143/25g, ?468/100g; SIG: ?45/5g, ?150/25g; MP:$58/5g > Tray 12 > 81g > Weighed > Liquid > Colourless > 1000-86-8 $$$$ CDXL12 7 6 0 0 0 0 0 0 0 0999 V2000 -1.4252 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7108 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7108 0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 -0.6159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7132 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4252 -0.6159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7132 0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 2 4 2 0 0 4 5 1 0 0 5 6 1 0 0 5 7 2 0 0 M END > 96.1702 > SIG, ACR, MP > ACR: ?43/5g, ?143/25g, ?468/100g; SIG: ?45/5g, ?150/25g; MP:$58/5g > Tray 12 > 185g (FORE RUN - NOT PRODUCT?) > Estimate > Liquid > Colourless > 1000-86-8 $$$$ CDXL12 10 11 0 0 0 0 0 0 0 0999 V2000 0.9456 -0.0267 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4608 -0.6765 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4608 0.6765 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3489 -0.4048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3489 0.4048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7552 -0.0373 0.0000 H 1 0 0 0 0 0 0 2 0 0 0 0 -1.0521 -0.8363 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0521 0.8363 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7552 0.4048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7552 -0.4048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 2 1 0 0 5 3 1 0 0 6 1 1 0 0 7 4 2 0 0 8 5 2 0 0 9 8 1 0 0 10 7 1 0 0 5 4 1 0 0 10 9 2 0 0 M ISO 1 6 2 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > CP/3V-015 > 119.142 > Not available > Tray 13 > 5g > Estimate > Crystals > brown $$$$ CDXL12 12 13 0 0 0 0 0 0 0 0999 V2000 0.5783 0.0541 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0693 -0.6116 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5825 -1.2814 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.2038 -0.2080 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8279 0.8363 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2038 -1.0318 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2704 1.4478 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9195 0.2039 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6309 1.0152 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9195 -1.4478 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6309 -0.2080 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6309 -1.0360 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 2 0 0 4 1 1 0 0 5 1 1 0 0 6 4 1 0 0 7 5 2 0 0 8 4 2 0 0 9 5 1 0 0 10 6 2 0 0 11 8 1 0 0 12 11 2 0 0 3 6 1 0 0 12 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > CP/3V-056 > 160.173 > Tray 13 > 100mg > Estimate > Powder > White > 1-(1H-benzo[d]imidazol-1-yl)ethanone $$$$ CDXL12 14 16 0 0 0 0 0 0 0 0999 V2000 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.4125 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 6 1 0 0 9 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 10 1 0 0 M END > CP/3V-057 > 179.217 > SIG, ACR, TCI (8) > SIG: ?32/1g; TCI: ?80/10g > Tray 13 > 100mg > Estimate > Powder > White > 229-87-8 > also contains Ph2C2O, GAT 485 > phenanthridine $$$$ CDXL12 13 12 0 0 0 0 0 0 0 0999 V2000 0.3515 0.4048 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3515 -0.4049 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4049 0.8418 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1081 0.4048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8113 -0.0266 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0494 -0.8365 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0494 -1.6462 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8113 -0.4049 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8113 0.4048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0494 0.8418 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0494 1.6462 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8113 0.4048 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8113 -0.4049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 3 1 0 0 1 2 1 0 0 3 4 1 0 0 4 5 3 0 0 6 7 2 0 0 6 8 1 0 0 8 9 1 0 0 6 2 1 0 0 10 11 2 0 0 10 12 1 0 0 12 13 1 0 0 10 1 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 0 V 7 1 V 8 2 V 9 3 V 10 0 V 11 1 V 12 2 V 13 3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 6 7 8 9 M SBL 1 1 8 M SMT 1 CO2Me M SBV 1 8 -0.6979 0.4315 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 10 11 12 13 M SBL 2 1 12 M SMT 2 CO2Me M SBV 2 12 -0.6979 -0.4370 M END > CP/4V-013 > 186.165 > Not available > Tray 13 > 70mg > Label > Oil > Amber > dimethyl 1-(prop-2-yn-1-yl)hydrazine-1,2-dicarboxylate $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.6195 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 1.8527 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -1.0291 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.8527 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -1.0291 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 1.8527 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 7 8 2 0 0 4 9 1 0 0 3 10 1 0 0 2 11 1 0 0 7 12 1 0 0 12 13 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 ^OMe M SBV 1 12 0.7120 -0.4111 M END > 188.178 > (2) > Tray 13 > 10g > Estimate > Powder > White > methyl 3,4,5-trihydroxycyclohex-1-enecarboxylate $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.6471 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -1.6457 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -1.6457 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.6471 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 2 8 1 0 0 4 9 1 0 0 9 10 1 0 0 8 11 1 0 0 3 12 1 0 0 M END > 188.608 > (3) > Tray 13 > 70g > Weighed > Solid > Off-white > (5-chloro-2-hydroxy-1,3-phenylene)dimethanol $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -0.7145 0.1103 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.7147 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.1272 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.7147 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.1103 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.5228 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4125 1.2373 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -1.1257 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.9493 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -1.1257 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4125 1.2373 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0014 1.9493 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2346 1.2373 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 1 1 0 0 6 7 1 6 0 4 8 1 1 0 3 9 1 6 0 2 10 1 6 0 6 11 1 1 0 11 12 2 0 0 11 13 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 CO2H M SBV 1 11 -0.4125 -0.7145 M END > 192.167 > SIG, TCI, ACR, ALF (20) including isomers & racemate > ALF: ?23/25g > Tray 13 > 100g > Label > Powder > White > 77-95-2 > (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid $$$$ CDXL12 15 17 0 0 0 0 0 0 0 0999 V2000 -2.4437 0.5347 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4437 -0.3155 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7539 -0.6897 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0587 -0.3155 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0587 0.5347 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7539 0.9037 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3154 0.9037 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.2619 -0.5293 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3208 0.2674 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0640 0.3208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0640 -0.4759 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7539 -0.9037 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4437 -0.4759 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4437 0.3208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7539 0.6897 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 9 2 0 0 8 9 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 5 7 1 0 0 1 2 2 0 0 4 8 1 0 0 2 3 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 10 9 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 0 V 11 1 V 12 2 V 13 3 V 14 4 V 15 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 10 11 12 13 14 15 M SBL 1 1 17 M SMT 1 Ph M SBV 1 17 -0.7432 -0.0534 M END > CP/3V-048 > 194.232 > ACR, ALF, SIG, TCI (20) > ALF: ?38/25g, ?94/100g > Tray 13 > 300mg > Estimate > Crystals > White > 716-79-0 > mp = 298oC > 2-phenyl-1H-benzo[d]imidazole $$$$ CDXL12 15 16 0 0 0 0 0 0 0 0999 V2000 -1.4356 1.6512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4356 0.8377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7354 0.4013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0242 0.8377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0242 1.6512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7354 2.0875 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7354 -0.4068 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4356 -0.8430 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4356 -1.6565 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7354 -2.0875 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0242 -1.6565 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0242 -0.8430 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7298 -0.4068 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7298 0.4013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4356 0.8377 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 7 12 1 0 0 1 6 1 0 0 3 7 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 13 14 1 0 0 14 15 2 0 0 13 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 0 V 14 1 V 15 2 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 16 M SMT 1 NHCHO M SBV 1 16 -0.7057 -0.4362 M END > CP/3V-062 > 197.233 > SIG (2) > SIG: ?47/50mg > Tray 13 > 500mg > Estimate > Crystals > Off-white > mp = 75oC > N-([1,1'-biphenyl]-2-yl)formamide $$$$ CDXL12 16 18 0 0 0 0 0 0 0 0999 V2000 -2.3469 -0.1892 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3469 -0.9989 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6489 -1.4305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9458 -0.9989 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9458 -0.1892 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6489 0.2424 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1359 -1.2707 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3489 -0.6206 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1359 0.0825 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0825 0.8923 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8871 1.0521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8871 0.2424 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5903 -0.1892 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3469 0.2424 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3469 1.0521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6435 1.4305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 7 8 2 0 0 8 9 1 0 0 5 9 1 0 0 3 4 2 0 0 9 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 4 7 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 11 16 1 0 0 11 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 0 V 12 1 V 13 2 V 14 3 V 15 4 V 16 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 11 12 13 14 15 16 M SBL 1 1 18 M SMT 1 Ph M SBV 1 18 -0.8045 -0.1598 M END > CP/3V-023 > 208.258 > (10) > Tray 13 > 3g > Estimate > Crystals > White > 1-benzyl-1H-benzo[d]imidazole $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 0.3191 0.5024 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1145 0.5024 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6953 1.0883 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.5383 -0.1832 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.2668 -0.0785 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0621 -0.0785 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4859 -0.8214 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0621 -1.5121 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2668 -1.5121 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1570 -0.8214 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2668 1.0883 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9524 1.5121 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6953 1.0883 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6953 0.2930 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0097 -0.1308 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2668 0.2930 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 2 4 1 0 0 5 6 2 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 5 10 1 0 0 5 1 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 11 16 1 0 0 1 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 0 V 6 1 V 7 2 V 8 3 V 9 4 V 10 5 V 11 0 V 12 1 V 13 2 V 14 3 V 15 4 V 16 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 5 6 7 8 9 10 M SBL 1 1 10 M SMT 1 Ph M SBV 1 10 0.5859 0.5809 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 11 12 13 14 15 16 M SBL 2 1 17 M SMT 2 Ph M SBV 2 17 0.5859 -0.5859 M END > CP/3V-058 > 211.259 > SIG, ALF (10) > SIG: ?47/250mg; ?40/5g > Tray 13 > 3g > Estimate > Crystals > White > 4695-13-0 > mp = 169oC > 2,2-diphenylacetamide $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 1.3112 -0.2702 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4583 -0.2702 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6344 -0.9695 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9827 -1.5098 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2781 -1.0807 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1933 0.3179 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0874 0.9748 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9085 -0.0900 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9827 -2.3203 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.6555 0.4291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6701 1.5257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4860 1.2396 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4078 -0.7787 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2383 -1.5893 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4078 0.1112 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5747 2.3203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 3 1 0 0 5 2 1 0 0 6 2 1 0 0 7 6 2 0 0 8 6 1 0 0 9 4 2 0 0 10 8 2 0 0 11 7 1 0 0 12 10 1 0 0 13 3 1 0 0 14 3 1 0 0 15 10 1 0 0 16 11 1 0 0 4 5 1 0 0 12 11 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > CP/6V-034 > 215.291 > Not available > Tray 13 > 30mg > Label > Crystals > Off-white > 5-(3,5-dimethylphenyl)-2,2-dimethyl-2H-pyrrol-3(4H)-one $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 0.3462 -0.4207 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3727 -0.8200 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0650 -0.8254 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0757 -0.4207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3462 0.4207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0757 0.4207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3727 0.8254 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0650 -1.6561 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7839 -0.4207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7945 -0.8200 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3727 1.6561 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7839 0.8254 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5028 -0.8254 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7839 0.4207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4975 -0.4207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5028 0.4207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 1 1 0 0 6 7 1 0 0 7 5 1 0 0 8 3 2 0 0 9 3 1 0 0 10 4 1 0 0 11 7 1 0 0 12 6 1 0 0 13 9 1 0 0 14 9 1 0 0 15 10 2 0 0 16 12 2 0 0 6 4 2 0 0 15 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > CP/10V-099 > 218.295 > Not available > Tray 13 > 50mg > Label > Powder > Brown > 2-methyl-1-(4-methyl-3,4-dihydrocinnolin-2(1H)-yl)propan-1-one $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -2.0509 0.4049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0509 -0.4048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3478 -0.8364 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6500 -0.4048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6500 0.4049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3478 0.8364 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1065 0.8364 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1065 1.6460 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8097 0.4049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3782 -0.2930 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8097 -0.9962 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6193 -0.9962 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0509 -0.2930 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6193 0.4049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1065 -0.8364 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1065 -1.6460 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8097 -0.4048 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 7 8 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 5 7 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 9 7 1 0 0 15 16 2 0 0 15 17 1 0 0 15 4 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 0 V 10 1 V 11 2 V 12 3 V 13 4 V 14 5 V 15 0 V 16 1 V 17 2 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 9 10 11 12 13 14 M SBL 1 1 15 M SMT 1 Ph M SBV 1 15 -0.7032 0.4315 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 15 16 17 M SBL 2 1 18 M SMT 2 CO2H M SBV 2 18 -0.7565 0.4316 M END > CP/3V-010 > 226.227 > ALF, ACR, SIG, TCI (15) > ALF: ?30/250g > Tray 13 > 10g > Estimate > Powder > White > 85-52-9 > 2 vials > 2-benzoylbenzoic acid $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -2.1096 -0.7914 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1096 -1.6353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3707 -2.0022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6840 -1.6353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6840 -0.7914 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3707 -0.4246 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0027 -0.4246 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7416 -0.7914 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0027 0.4246 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7416 0.7915 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7416 1.6353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0027 2.0022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6840 1.6353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6840 0.7915 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4230 -0.4246 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4230 0.4246 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1096 -0.7914 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 5 7 1 0 0 1 2 2 0 0 7 8 1 0 0 2 3 1 0 0 7 9 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 15 16 2 0 0 15 17 1 0 0 15 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 0 V 16 1 V 17 2 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 15 16 17 M SBL 1 1 18 M SMT 1 CO2H M SBV 1 18 -0.6814 -0.3668 M END > CP/3V-005 > 226.27 > SIG, TCI (10) > SIG: ?50/100g; TCI: ?222/250g > Tray 13 > 5g > Estimate > Powder > Off-white > 606-83-7 > mp = 154-155oC > 3,3-diphenylpropanoic acid $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -2.5883 -0.1936 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5883 -1.0883 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8628 -1.4755 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1427 -1.0883 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1427 -0.1936 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8628 0.1936 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3626 0.1936 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3628 -0.1936 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0828 0.1936 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8083 -0.1936 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5883 0.1936 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5883 1.0828 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8083 1.4755 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0828 1.0828 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3626 1.0828 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3628 -1.0883 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.3083 1.4755 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3083 -1.4755 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 5 7 1 0 0 7 15 2 0 0 1 2 2 0 0 8 16 1 0 0 12 17 1 0 0 2 18 1 0 0 7 8 1 0 0 2 3 1 0 0 8 9 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > CP/3V-066 > 240.297 > SIG, ATL, TCI (10) > TCI: ?40/5g > Tray 13 > 200mg > Estimate > Solid > Yellow > 1218-89-9 > 2-hydroxy-1,2-di-p-tolylethanone $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 0.6513 0.0976 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.3687 0.5090 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6408 -0.7252 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0712 0.5195 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0607 1.3423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3687 1.3423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5564 -1.5005 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6513 1.7590 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1788 -1.9647 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6513 2.5818 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1187 -1.0944 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4953 -0.8043 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1715 -1.8065 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7832 0.0976 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7832 1.7537 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2611 -2.5818 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4953 1.3423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4953 0.5090 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 4 1 0 0 6 2 2 0 0 7 3 1 0 0 8 5 1 0 0 9 7 2 0 0 10 8 2 0 0 11 3 1 0 0 12 3 1 0 0 13 7 1 0 0 14 4 2 0 0 15 5 2 0 0 16 13 1 0 0 17 18 2 0 0 18 14 1 0 0 8 6 1 0 0 17 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > CP/10V-101 > 246.262 > Not available > Tray 13 > 50mg > Label > Crystals > White > methyl 2-methyl-2-(4-oxocinnolin-1(4H)-yl)propanoate $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 1.1409 -0.3267 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1409 -1.1408 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8425 -1.5748 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5497 -1.1408 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5497 -0.3267 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8425 0.1071 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4339 0.1071 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4339 0.1071 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1409 -0.3267 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8425 0.1071 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6031 -0.3267 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6031 -1.1408 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8425 -1.5748 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1409 -1.1408 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8142 0.8142 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.3102 -1.5748 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3102 -1.5748 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8141 0.8142 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4339 1.5748 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 1 7 1 0 0 8 15 2 0 0 1 2 2 0 0 4 16 1 0 0 7 8 1 0 0 12 17 1 0 0 2 3 1 0 0 8 9 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 9 10 2 0 0 18 19 1 0 0 18 7 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 0 V 19 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 18 19 M SBL 1 1 20 M SMT 1 NNH2 M SBV 1 20 -0.3803 -0.7070 M END > CP/3V-041 > 252.311 > SIG (2) > ?47/100mg > Tray 13 > 1g > Estimate > Crystals > White > mp = 138oC > 2-hydrazono-1,2-di-p-tolylethanone $$$$ CDXL12 19 21 0 0 0 0 0 0 0 0999 V2000 -0.4179 -0.1582 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4071 -0.1582 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4221 -0.9832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4029 -0.9832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9848 -1.5681 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4263 -1.8082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1389 -1.3916 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9999 0.4266 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7802 1.2245 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1571 1.6007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3747 0.8040 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3581 1.8082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7936 0.2147 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9919 0.4237 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7910 0.2036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1673 1.5804 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3705 1.7981 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3747 0.7815 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7812 1.2169 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 5 2 0 0 1 3 1 0 0 3 6 1 0 0 1 2 1 0 0 3 7 1 0 0 2 4 1 0 0 3 4 1 0 0 8 9 2 0 0 10 11 1 0 0 8 13 1 0 0 9 12 1 0 0 12 10 2 0 0 11 13 2 0 0 8 1 1 0 0 16 17 1 0 0 14 19 1 0 0 15 18 1 0 0 18 16 2 0 0 17 19 2 0 0 14 15 2 0 0 14 2 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 0 V 9 1 V 10 2 V 11 3 V 12 4 V 13 5 V 14 0 V 15 1 V 16 2 V 17 3 V 18 4 V 19 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 8 9 10 11 12 13 M SBL 1 1 14 M SMT 1 Ph M SBV 1 14 0.5819 -0.5848 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 14 15 16 17 18 19 M SBL 2 1 21 M SMT 2 Ph M SBV 2 21 -0.5848 -0.5819 M END > CP/4V-009 > 252.311 > Not available > Tray 13 > 48mg > Label > Powder > White > 4,4-dimethyl-1,2-diphenyl-1,2-diazetidin-3-one $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 -0.4200 -1.0910 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4200 -0.1909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1400 -1.4782 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1400 0.1909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3600 0.1909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3600 -1.4782 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.5855 -1.0910 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0855 -1.0910 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1400 1.0855 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3600 1.0855 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0855 -0.1909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8655 -0.1909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8001 -1.4782 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8001 0.1909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0855 1.4782 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5855 0.1909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8655 1.4782 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8001 1.0855 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5855 1.0855 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 2 0 0 4 2 1 0 0 5 2 1 0 0 6 1 1 0 0 7 13 1 0 0 8 6 1 0 0 9 4 1 0 0 10 5 2 0 0 11 5 1 0 0 12 4 2 0 0 13 8 1 0 0 14 11 2 0 0 15 10 1 0 0 16 12 1 0 0 17 9 2 0 0 18 14 1 0 0 19 16 2 0 0 18 15 2 0 0 19 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > CP/3V-020 > 255.312 > (7) > Tray 13 > 500mg > Estimate > Powder > White > N-(2-hydroxyethyl)-2,2-diphenylacetamide $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 -0.3625 -0.4944 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4625 -0.4944 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8242 -1.2176 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6493 -1.2176 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0109 -0.4944 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6493 0.1780 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8242 0.1780 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7750 -1.2089 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6000 -1.2089 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3625 -1.9234 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7750 0.2200 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3619 0.9314 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5962 1.6480 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0109 0.9336 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7709 1.6437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6003 0.2151 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3069 1.0438 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 0.7957 1.9234 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -0.7037 1.0274 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 8 9 1 0 0 2 3 2 0 0 8 10 2 0 0 3 4 1 0 0 4 5 2 0 0 5 6 1 0 0 6 7 2 0 0 2 7 1 0 0 1 8 1 0 0 1 2 1 0 0 11 12 2 0 0 13 14 1 0 0 11 16 1 0 0 12 15 1 0 0 15 13 2 0 0 14 16 2 0 0 11 1 1 0 0 17 18 1 0 0 17 19 2 0 0 17 7 1 0 0 M CHG 2 17 1 18 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 0 V 12 1 V 13 2 V 14 3 V 15 4 V 16 5 V 17 0 V 18 1 V 19 2 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 11 12 13 14 15 16 M SBL 1 1 17 M SMT 1 Ph M SBV 1 17 0.4124 -0.7144 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 17 18 19 M SBL 2 1 20 M SMT 2 NO2 M SBV 2 20 0.5173 -0.8657 M END > CP/3V-002 > 256.257 > Tray 13 > 5g > Estimate > Crystals > Yellow > N-(2-nitrophenyl)-N-phenylacetamide $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -0.5038 0.5038 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2916 0.5038 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.1402 0.5038 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1402 -0.3447 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8295 -0.7689 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5190 -0.3447 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5190 0.5038 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8295 0.9280 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0871 -0.0796 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8826 -0.0796 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3069 -0.7689 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8826 -1.4584 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0871 -1.4584 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6629 -0.7689 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0871 1.0871 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7766 1.4584 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5190 1.0871 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5190 0.2916 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8296 -0.1326 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0871 0.2386 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 7 1 0 0 7 8 2 0 0 3 8 1 0 0 3 2 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 9 1 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 15 20 1 0 0 1 15 1 0 0 V 1 0 V 2 1 V 3 0 V 4 1 V 5 2 V 6 3 V 7 4 V 8 5 V 9 0 V 10 1 V 11 2 V 12 3 V 13 4 V 14 5 V 15 0 V 16 1 V 17 2 V 18 3 V 19 4 V 20 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 3 4 5 6 7 8 M SBL 1 1 8 M SMT 1 Ph M SBV 1 8 -0.8485 0.0000 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 9 10 11 12 13 14 M SBL 2 1 15 M SMT 2 Ph M SBV 2 15 0.5833 0.5834 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 15 16 17 18 19 20 M SBL 3 1 22 M SMT 3 Ph M SBV 3 22 0.5833 -0.5833 M END > CP/3V-006 > 257.329 > SIG (8) > SIG: ?47/50mg > Tray 13 > 1.5g > Estimate > Crystals > Yellow > mp = 114-115oC > N-(diphenylmethylene)aniline $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 0.2743 0.6153 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0254 0.1838 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0254 -0.6259 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4289 0.1838 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4289 -0.6259 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2743 -1.0574 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1320 0.6153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2743 1.4303 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7286 0.6153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2743 -1.8618 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1320 1.4303 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4289 1.8618 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2385 -0.8390 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8604 -1.3770 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8298 0.1838 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5330 0.3969 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7286 1.4303 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8298 1.8618 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5330 0.6153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5330 1.4303 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 2 1 0 0 4 1 1 0 0 5 4 1 0 0 6 5 1 0 0 7 4 1 0 0 8 1 1 0 0 9 2 2 0 0 10 6 2 0 0 11 12 1 0 0 12 8 1 0 0 13 5 1 0 0 14 5 1 0 0 15 7 2 0 0 16 9 1 0 0 17 9 1 0 0 18 11 2 0 0 19 15 1 0 0 20 18 1 0 0 11 7 1 0 0 3 6 1 0 0 19 20 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > CP/6V-062 > 271.354 > Not available > Tray 13 > 35mg > Label > Powder > red > 1,1-dimethyl-4-(propan-2-ylidene)-1,6,7,11b-tetrahydro-[1,3]oxazino[4,3-a]isoquinolin-2(4H)-one $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -0.2182 0.3167 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.2076 -0.3700 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2609 1.1684 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0061 -0.5776 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1072 0.9555 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5863 0.2103 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2715 1.7433 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.9528 0.5297 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9528 1.3707 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3779 -0.9555 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3794 0.2103 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.5330 1.6421 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9057 1.1684 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6927 0.1570 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6927 1.7433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0646 -0.5297 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3779 -1.7433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3794 0.5297 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3794 1.3707 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8464 1.7433 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 2 1 0 0 5 3 1 0 0 6 5 1 0 0 7 3 1 0 0 8 1 1 0 0 9 8 1 0 0 10 2 2 0 0 11 6 2 0 0 12 5 1 0 0 13 5 1 0 0 14 8 2 0 0 15 9 2 0 0 16 10 1 0 0 17 10 1 0 0 18 14 1 0 0 19 18 2 0 0 20 3 1 0 0 7 9 1 0 0 4 6 1 0 0 19 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > CP/3V-046 > 275.366 > Not available > Tray 13 > 50mg > Label > Powder > White > 4,4-dimethyl-1-(propan-2-ylidene)-4,4a-dihydrobenzo[4,5]thiazolo[3,2-c][1,3]oxazin-3(1H)-one $$$$ CDXL12 21 23 0 0 0 0 0 0 0 0999 V2000 -2.4884 0.5697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2734 -0.2418 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4618 -0.2418 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.1393 0.5697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7897 1.1071 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4352 0.9996 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2687 0.5697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4352 1.8112 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7897 1.9187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2687 -0.2418 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4352 -0.6772 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4352 -1.4888 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2687 -1.9187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0266 -1.4888 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0266 -0.6772 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0803 0.7846 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0803 -0.0270 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7844 -0.4569 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4884 -0.0270 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4884 0.7846 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7844 1.2201 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 1 5 1 0 0 5 9 1 0 0 4 6 1 0 0 1 2 2 0 0 6 7 1 0 0 2 3 1 0 0 6 8 2 0 0 3 4 2 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 10 7 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 16 21 1 0 0 16 7 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 0 V 11 1 V 12 2 V 13 3 V 14 4 V 15 5 V 16 0 V 17 1 V 18 2 V 19 3 V 20 4 V 21 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 10 11 12 13 14 15 M SBL 1 1 16 M SMT 1 Ph M SBV 1 16 0.0000 0.8116 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 16 17 18 19 20 21 M SBL 2 1 23 M SMT 2 Ph M SBV 2 23 -0.8116 -0.2149 M END > CP/3V-034 > 276.332 > Tray 13 > 1g > Estimate > Powder > White > GAT 497 > 1-(1-methyl-1H-imidazol-2-yl)-2,2-diphenylethanone $$$$ CDXL12 21 23 0 0 0 0 0 0 0 0999 V2000 1.1567 1.1809 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1567 0.3019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8683 -0.0809 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5855 0.3019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5855 1.1809 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8683 1.5691 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8683 -0.9598 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3317 0.0809 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4395 1.5691 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3317 -0.7441 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4933 0.0809 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4933 -0.7441 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9355 -1.3481 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3183 -0.9598 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -1.5691 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1027 0.6847 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8683 1.1269 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5855 0.6847 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5855 -0.1403 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8683 -0.5769 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1566 -0.1403 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 7 1 0 0 12 15 1 0 0 1 2 2 0 0 2 8 1 0 0 2 3 1 0 0 1 9 1 0 0 3 4 2 0 0 8 10 1 0 0 4 5 1 0 0 8 11 1 0 0 5 6 2 0 0 11 12 1 0 0 10 12 1 0 0 1 6 1 0 0 10 13 2 0 0 12 14 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 16 21 1 0 0 16 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 0 V 17 1 V 18 2 V 19 3 V 20 4 V 21 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 16 17 18 19 20 21 M SBL 1 1 23 M SMT 1 Ph M SBV 1 23 0.6094 -0.6038 M END > CP/3V-038 > 279.376 > Tray 13 > 250mg > Estimate > Powder > White > GAT 424 > 1-(2,6-dimethylphenyl)-3,3-dimethyl-4-phenylazetidin-2-one $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 2.3439 1.5080 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5349 1.5080 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1062 0.8063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5349 0.0509 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3439 0.0509 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7777 0.8063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2973 0.8063 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.9455 2.1027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1062 -0.6510 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5349 -1.3527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4045 -0.2170 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5116 -1.2402 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3439 -1.3527 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1062 -2.1027 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.5651 0.8063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3740 0.8063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0759 1.1866 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7777 0.8063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7777 -0.0563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0759 -0.4312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3740 -0.0563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 9 10 1 0 0 4 5 1 0 0 9 11 1 0 0 5 6 2 0 0 9 12 1 0 0 1 6 1 0 0 10 13 1 0 0 10 14 2 0 0 3 7 1 0 0 7 15 2 0 0 1 2 2 0 0 2 8 1 0 0 2 3 1 0 0 4 9 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 16 21 1 0 0 16 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 0 V 17 1 V 18 2 V 19 3 V 20 4 V 21 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 16 17 18 19 20 21 M SBL 1 1 22 M SMT 1 Ph M SBV 1 22 0.8090 0.0000 M END > CP/9V-003 > 281.349 > Not available > Tray 13 > 50mg > Label > Powder > Yellow > 2-(2-(benzylideneamino)-3-methylphenyl)-2-methylpropanoic acid $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 -2.4196 -0.2915 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6752 -0.0805 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8751 -0.2915 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4528 0.4529 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.0474 0.4529 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2529 0.6694 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6752 1.3585 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1360 0.9863 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4528 1.5696 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7194 1.5696 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1361 -0.7694 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1361 -1.5695 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5639 -0.3472 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7139 -2.1528 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3972 -2.1528 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9806 0.5640 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9806 -0.2915 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6806 0.9306 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4196 2.1528 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6806 1.7862 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 11 1 0 0 5 6 1 0 0 11 12 1 0 0 4 6 1 0 0 11 13 2 0 0 1 2 1 0 0 12 14 1 0 0 6 7 1 0 0 12 15 1 0 0 2 7 1 0 0 3 4 1 0 0 4 8 1 0 0 8 9 1 0 0 1 5 1 0 0 8 10 1 0 0 16 17 2 0 0 16 18 1 0 0 18 20 1 0 0 19 20 1 0 0 16 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 0 V 17 1 V 18 2 V 19 3 V 20 4 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 16 17 18 19 20 M SBL 1 1 21 M SMT 1 CO2Et M SBV 1 21 -0.8446 0.4223 M END > CP/4V-006 > 282.379 > Not available > Tray 13 > 50mg > Label > Powder > Off-white > ethyl 2-((1S,4R)-3-isobutyryl-2,3-diazabicyclo[2.2.1]heptan-2-yl)-2-methylpropanoate $$$$ CDXL12 21 23 0 0 0 0 0 0 0 0999 V2000 0.3276 0.3010 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3809 -0.1305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0254 -0.1305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0254 -0.9456 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3276 1.1054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3809 -0.9456 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3276 -1.3771 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3809 1.5369 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1320 0.3010 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1320 1.1054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7286 0.3010 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7286 -1.3771 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0254 1.5369 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1906 -0.7324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9669 -1.5369 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8352 -0.1305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8352 1.5369 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7286 1.1054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5330 0.0772 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5330 0.3010 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5330 1.1054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 1 0 0 5 1 1 0 0 6 2 1 0 0 7 4 1 0 0 8 5 2 0 0 9 2 1 0 0 10 8 1 0 0 11 3 2 0 0 12 4 2 0 0 13 5 1 0 0 14 6 1 0 0 15 6 1 0 0 16 9 2 0 0 17 10 2 0 0 18 11 1 0 0 19 11 1 0 0 20 16 1 0 0 21 17 1 0 0 10 9 1 0 0 7 6 1 0 0 20 21 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > CP/8V-063 > 283.365 > Not available > Tray 13 > 50mg > Label > Solid > Brown > 1,1,6-trimethyl-4-(propan-2-ylidene)-1,11b-dihydro-[1,4]oxazino[3,4-a]isoquinolin-3(4H)-one $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -2.0058 1.5962 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0058 0.7172 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2941 0.3290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5770 0.7172 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5770 1.5962 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2941 1.9790 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7230 1.9790 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2373 1.9466 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2941 -0.5499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0271 0.1134 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1941 -0.6578 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5231 -1.1540 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1809 -0.6038 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8521 0.1134 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.5231 -1.9790 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8980 -0.1618 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1192 0.6040 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6099 0.2212 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7230 -0.5499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8980 -1.0460 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6099 -1.4288 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 13 14 1 0 0 10 14 2 0 0 1 7 1 0 0 12 15 2 0 0 1 2 2 0 0 13 16 1 0 0 5 8 1 0 0 16 17 1 0 0 2 3 1 0 0 16 18 1 0 0 3 9 1 0 0 16 19 1 0 0 3 4 2 0 0 4 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 20 21 3 0 0 20 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 0 V 21 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 22 M SMT 1 CN M SBV 1 22 -0.7171 0.4422 M END > CP/6V-032 > 284.353 > Not available > Tray 13 > 6mg > Label > Crystals > White > 4-(tert-butyl)-2-mesityl-5-oxo-4,5-dihydrooxazole-4-carbonitrile $$$$ CDXL12 22 25 0 0 0 0 0 0 0 0999 V2000 -2.8337 1.3449 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8337 0.5352 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1306 0.1039 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4275 0.5352 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4275 1.3449 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1306 1.7817 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6179 0.2689 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.1863 0.9135 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6179 1.6166 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6233 0.7004 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3796 1.1319 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3796 0.2689 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0774 -0.1624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8337 0.2689 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8337 1.1319 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0774 1.5100 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6233 -0.1092 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0798 -0.5407 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0798 -1.3503 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6233 -1.7817 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3796 -1.3503 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3796 -0.5407 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 1 6 1 0 0 1 2 2 0 0 2 3 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 5 9 1 0 0 3 4 2 0 0 8 10 1 0 0 4 5 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 11 16 1 0 0 11 10 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 20 21 1 0 0 21 22 2 0 0 17 22 1 0 0 17 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 0 V 12 1 V 13 2 V 14 3 V 15 4 V 16 5 V 17 0 V 18 1 V 19 2 V 20 3 V 21 4 V 22 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 11 12 13 14 15 16 M SBL 1 1 18 M SMT 1 Ph M SBV 1 18 -0.7563 -0.4316 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 17 18 19 20 21 22 M SBL 2 1 25 M SMT 2 Ph M SBV 2 25 0.0000 0.8096 M END > CP/3V-014 > 284.354 > Tray 13 > 500mg > Estimate > Crystals > pink > 2-benzhydryl-1H-benzo[d]imidazole $$$$ CDXL12 22 25 0 0 0 0 0 0 0 0999 V2000 -2.5824 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5824 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8680 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1535 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1535 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8680 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3689 -0.6674 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.1160 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3689 0.6674 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.9382 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3492 0.7120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1714 0.7120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5824 1.4240 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1714 2.1360 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3492 2.1360 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9382 1.4240 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3492 -0.7120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9382 -1.4240 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3492 -2.1360 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1714 -2.1360 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5824 -1.4240 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1714 -0.7120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 5 1 0 0 8 10 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 11 16 1 0 0 10 11 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 20 21 1 0 0 21 22 2 0 0 17 22 1 0 0 10 17 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 11 12 13 14 15 16 M SBL 1 1 18 M SMT 1 Ph M SBV 1 18 -0.4111 -0.7120 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 17 18 19 20 21 22 M SBL 2 1 25 M SMT 2 Ph M SBV 2 25 -0.4111 0.7120 M END > CP/3V-021 > 284.354 > SIG (4) > SIG: ?47/10mg > Tray 13 > 3g > Estimate > Crystals > Off-white > 2-benzhydryl-1H-benzo[d]imidazole $$$$ CDXL12 22 24 0 0 0 0 0 0 0 0999 V2000 -2.1310 2.3202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1310 1.4572 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4279 1.0256 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7299 1.4572 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7299 2.3202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4279 2.6985 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0266 1.0256 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7299 1.4572 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7299 2.3202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4279 1.0256 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1310 1.4572 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1310 2.3202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4279 2.6985 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0266 0.2157 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7299 -0.1624 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7299 -0.1624 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7299 -1.0256 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0266 -1.4038 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0266 -2.2669 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7299 -2.6985 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4279 -2.2669 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4279 -1.4570 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 14 15 1 0 0 2 3 1 0 0 14 16 2 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 8 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 9 13 1 0 0 7 14 1 0 0 17 18 2 0 0 18 19 1 0 0 19 20 2 0 0 20 21 1 0 0 21 22 2 0 0 17 22 1 0 0 17 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 0 V 18 1 V 19 2 V 20 3 V 21 4 V 22 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 17 18 19 20 21 22 M SBL 1 1 24 M SMT 1 Ph M SBV 1 24 0.0000 0.8632 M END > CP/3V-068 > 287.355 > SIG (10) > SIG: ?47/250mg > Tray 13 > 10g > Estimate > Crystals > White > mp = 181-2oC > N,2,2-triphenylacetamide $$$$ CDXL12 22 25 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.0027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7032 0.4288 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4315 -0.7059 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1347 -0.3223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5913 0.7538 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5913 -0.7538 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2945 -0.3223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2945 0.3809 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2945 0.9722 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8272 -0.7059 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8044 -1.4570 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3302 -1.1373 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5913 -1.5635 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5913 1.6168 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2945 1.8351 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.9976 -0.7538 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9976 0.7538 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9976 0.5886 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2945 2.0003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2945 -2.0003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9976 -1.5635 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9976 1.6168 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 1 0 0 5 1 1 0 0 6 1 1 0 0 7 6 1 0 0 8 5 2 0 0 9 2 1 0 0 10 4 2 0 0 11 3 1 0 0 12 3 1 0 0 13 6 2 0 0 14 5 1 0 0 15 9 1 0 0 16 7 2 0 0 17 8 1 0 0 18 9 1 0 0 19 14 2 0 0 20 13 1 0 0 21 20 2 0 0 22 19 1 0 0 7 8 1 0 0 4 2 1 0 0 21 16 1 0 0 17 22 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > CP/8V-055 > 293.36 > Not available > Tray 13 > 6mg > Label > Crystals > White > 1-(1-hydroxyethyl)-3,3-dimethylspiro[azetidine-2,9'-fluoren]-4-one $$$$ CDXL12 23 26 0 0 0 0 0 0 0 0999 V2000 -2.4689 -1.2859 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4689 -2.1109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7544 -2.5234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0399 -2.1109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0399 -1.2859 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7544 -0.8734 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3255 -2.5234 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3890 -2.1109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3890 -1.2859 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3255 -0.8734 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3255 -0.0512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3865 0.3598 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2045 0.4675 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.9667 0.1518 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9956 1.0087 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4689 0.8063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7067 1.1221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3121 1.2855 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8144 1.9400 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0375 0.3598 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1556 0.9780 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 1.2310 2.5234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4341 2.3098 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 5 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 12 15 1 0 0 14 16 1 0 0 15 17 1 0 0 17 16 1 0 0 13 18 1 0 0 17 19 1 0 0 19 18 1 0 0 11 20 1 1 0 12 21 1 1 0 19 22 1 0 0 22 23 2 0 0 M END > 294.391 > (~10) [EACH ISOMER]; ACR, APO, MB, SIG [RACEMATE] > SB01387 (racemate) > SIG: ?47/1g; > Tray 13 > 30g > Estimate > Powder > White > 485-71-2 > (R)-quinolin-4-yl((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol $$$$ CDXL12 22 24 0 0 0 0 0 0 0 0999 V2000 -0.0437 0.6479 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.5229 1.3104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2979 -0.1396 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7437 0.8979 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7437 1.7229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1062 -0.3104 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0437 1.9771 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3604 -1.0896 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3479 1.3146 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2520 -0.7521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4562 0.4854 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1687 -1.2646 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4562 2.1479 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1687 1.7271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8104 -1.7104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1687 0.8979 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0063 -1.5354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0562 -0.5771 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4562 -0.3396 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5437 -2.1479 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6062 -1.1896 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3562 -1.9771 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 4 2 0 0 6 3 1 0 0 7 2 1 0 0 8 6 1 0 0 9 2 2 0 0 10 3 1 0 0 11 4 1 0 0 12 8 2 0 0 13 5 1 0 0 14 16 1 0 0 15 8 1 0 0 16 11 2 0 0 17 10 2 0 0 18 10 1 0 0 19 11 1 0 0 20 17 1 0 0 21 18 2 0 0 22 21 1 0 0 7 5 1 0 0 13 14 2 0 0 22 20 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > CP/9V-006 > 295.332 > Not available > Tray 13 > 30mg > Label > Powder > Off-white > (7-methyl-2-oxoindolin-1-yl)(phenyl)methyl acetate $$$$ CDXL12 23 26 0 0 0 0 0 0 0 0999 V2000 -2.7781 1.5901 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7781 0.7803 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0268 0.3490 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3238 0.7803 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3238 1.5901 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0268 2.0216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6205 2.0216 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0293 1.4303 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4607 0.7271 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7805 1.4303 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2119 0.7271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0217 0.7271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4531 1.4303 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0217 2.1335 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2119 2.1335 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9988 -0.0825 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1892 -0.2956 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.5901 -0.6740 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1586 -1.4303 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5369 -2.1335 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3998 -2.1335 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7781 -1.4303 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3998 -0.7271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 1 2 2 0 0 11 16 1 0 0 7 8 1 0 0 16 17 2 0 0 2 3 1 0 0 8 9 2 0 0 4 9 1 0 0 3 4 2 0 0 8 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 5 7 1 0 0 10 11 2 0 0 11 12 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 18 23 1 0 0 18 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 0 V 19 1 V 20 2 V 21 3 V 22 4 V 23 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 18 19 20 21 22 23 M SBL 1 1 26 M SMT 1 Ph M SBV 1 26 -0.5913 0.5914 M END > CP/3V-001 > 298.338 > Tray 13 > 1g > Estimate > Powder > Yellow > (2-(1H-benzo[d]imidazol-2-yl)phenyl)(phenyl)methanone $$$$ CDXL12 23 25 0 0 0 0 0 0 0 0999 V2000 -2.4632 -1.0537 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4632 -1.8659 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7571 -2.3013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0564 -1.8659 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0564 -1.0537 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7571 -0.6237 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3504 -0.6237 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3504 0.1885 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3504 -1.0537 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3504 -1.8659 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0565 -2.3013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8156 -1.8659 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8156 -1.0537 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0565 -0.6237 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3504 0.6237 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3504 1.4359 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0564 0.6237 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0565 1.8714 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0565 1.0592 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7625 0.6237 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4632 1.0592 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4632 1.8714 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7625 2.3013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 7 1 0 0 8 15 1 0 0 1 2 2 0 0 15 16 1 0 0 7 8 1 0 0 8 17 2 0 0 2 3 1 0 0 7 9 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 18 23 1 0 0 18 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 0 V 19 1 V 20 2 V 21 3 V 22 4 V 23 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 18 19 20 21 22 23 M SBL 1 1 25 M SMT 1 Ph M SBV 1 25 -0.7061 -0.4355 M END > CP/3V-036 > 301.382 > SIG (10) > SIG: ?47/50mg > Tray 13 > 5g > Estimate > Powder > White > mp = 128oC > N-benzyl-2,2-diphenylacetamide $$$$ CDXL12 22 24 0 0 0 0 0 0 0 0999 V2000 0.3730 0.1932 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3730 1.0292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3413 -0.2090 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0556 0.1932 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1668 1.2831 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3413 -1.0345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3413 1.4419 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1614 -0.0662 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0556 1.0292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6430 0.6059 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3677 -1.4472 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4684 0.6006 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0556 -1.4472 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3730 1.8441 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7594 -0.2090 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7594 1.4313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3413 2.2673 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0556 -2.2673 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7594 -1.0345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0820 2.2673 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4684 0.2037 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4684 1.0292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 1 0 0 5 2 1 0 0 6 3 1 0 0 7 2 1 0 0 8 1 1 0 0 9 4 1 0 0 10 8 1 0 0 11 6 2 0 0 12 10 2 0 0 13 6 1 0 0 14 2 1 0 0 15 4 2 0 0 16 9 2 0 0 17 7 1 0 0 18 13 1 0 0 19 13 1 0 0 20 14 1 0 0 21 15 1 0 0 22 21 2 0 0 5 10 1 0 0 9 7 1 0 0 16 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > CP/10V-096 > 302.368 > Not available > Tray 13 > 35mg > Label > Powder > White > 10a-ethyl-5-isobutyryl-10-methyl-3,5,10,10a-tetrahydro-2H-oxazolo[3,2-b]cinnolin-2-one $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 -0.3570 0.3649 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3570 0.7774 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3570 -0.4601 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0709 0.3702 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0709 0.7774 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1080 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3516 1.6077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0709 -0.4548 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.8007 -0.3649 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0709 1.6024 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3623 2.0149 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 0.7827 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4522 -1.2322 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4944 -0.5341 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1661 -1.6500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7902 0.3649 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7902 2.0149 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4988 0.3808 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7795 1.6077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9012 -2.0149 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4988 0.7774 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4988 1.6024 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 2 0 0 3 1 1 0 0 4 2 1 0 0 5 1 1 0 0 6 3 1 0 0 7 2 1 0 0 8 4 2 0 0 9 6 2 0 0 10 5 1 0 0 11 10 1 0 0 12 4 1 0 0 13 3 1 0 0 14 3 1 0 0 15 6 1 0 0 16 5 2 0 0 17 10 2 0 0 18 12 1 0 0 19 12 1 0 0 20 15 1 0 0 21 16 1 0 0 22 21 2 0 0 11 7 2 0 0 22 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > CP/10V-107 > 302.368 > Not available > Tray 13 > 29mg > Label > Solid > Brown $$$$ TBU TBU CDXL12 22 24 0 0 0 0 0 0 0 0999 V2000 -2.6290 1.4261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6290 0.5506 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9148 0.1638 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2058 0.5506 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2058 1.4261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9148 1.8072 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3841 0.3303 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1101 0.9855 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3841 1.6461 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1101 -0.3839 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8781 -0.1100 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8781 0.7117 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6579 -0.7653 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6998 -0.3303 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3515 -0.2335 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3357 -1.5900 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4161 -1.0399 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4914 -1.0929 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1101 -1.8072 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3721 -1.0929 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.6290 -0.3839 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7535 -0.3839 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 4 7 1 0 0 11 14 2 0 0 7 8 1 0 0 8 9 1 0 0 5 9 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 7 10 1 0 0 13 15 1 0 0 13 16 1 0 0 13 17 1 0 0 10 11 1 0 0 11 12 1 0 0 8 12 1 0 0 1 6 1 0 0 10 13 1 0 0 18 19 2 0 0 18 20 1 0 0 20 22 1 0 0 21 22 1 0 0 18 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 0 V 19 1 V 20 2 V 21 3 V 22 4 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 18 19 20 21 22 M SBL 1 1 24 M SMT 1 CO2Et M SBV 1 24 -0.3813 0.7089 M END > CP/6V-039 > 303.353 > Not available > Tray 13 > 15mg > Label > Powder > White > ethyl 3-(tert-butyl)-2-oxo-2,3,3a,8-tetrahydroisoxazolo[3,2-a]isoindole-3-carboxylate $$$$ CDXL12 22 23 0 0 0 0 0 0 0 0999 V2000 -2.5247 1.5233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5247 0.7084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7631 0.2716 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0599 0.7084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0599 1.5233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7631 1.9547 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3514 0.2716 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3515 0.7084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3515 1.5233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3514 1.9547 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3514 -0.5433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3515 -0.9215 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1133 0.2716 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9481 -1.1398 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7631 -0.9215 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9481 -1.9547 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6564 0.8682 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8749 0.0532 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1133 -0.5433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3515 -0.9215 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8216 -0.9215 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5247 -0.5433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 9 10 1 0 0 5 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 7 11 1 0 0 11 12 2 0 0 8 13 1 0 0 11 14 1 0 0 1 2 2 0 0 14 15 1 0 0 2 3 1 0 0 14 16 1 0 0 3 4 2 0 0 13 17 1 0 0 4 7 1 0 0 13 18 1 0 0 7 8 1 0 0 8 9 1 0 0 19 20 2 0 0 19 21 1 0 0 21 22 1 0 0 19 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 0 V 20 1 V 21 2 V 22 3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 19 20 21 22 M SBL 1 1 23 M SMT 1 CO2Me M SBV 1 23 0.0000 0.8149 M END > CP/8V-041 > 303.396 > Not available > Tray 13 > 28mg > Label > Powder > Off-white > methyl 2-(1-isobutyryl-1,2,3,4-tetrahydroquinolin-2-yl)-2-methylpropanoate $$$$ CDXL12 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1870 0.8365 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1870 0.0266 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4837 -0.4048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7859 0.0266 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7859 0.8365 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4837 1.2680 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0825 -0.4048 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6739 0.0266 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6739 0.8365 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0825 1.2680 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3771 1.2680 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3771 2.0778 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6739 2.4559 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0825 2.0778 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0825 -1.2147 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7859 -1.6461 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4837 -1.2147 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7859 -2.4559 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3771 -0.4048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9684 0.1864 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1870 -0.6233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4303 -1.3212 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7272 -1.7527 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 10 14 1 0 0 1 2 2 0 0 7 15 1 0 0 2 3 1 0 0 15 16 1 0 0 3 4 2 0 0 16 17 1 0 0 4 7 1 0 0 16 18 1 0 0 7 8 1 0 0 8 19 1 0 0 8 9 1 0 0 19 20 1 0 0 9 10 2 0 0 19 21 1 0 0 5 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 9 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 22 23 1 0 0 22 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 0 V 23 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 22 23 M SBL 1 1 25 M SMT 1 CH2OH M SBV 1 25 -0.0532 0.9164 M END > CP/8V-042 > 309.445 > Not available > Tray 13 > 40mg > Label > Powder > Off-white > 2-(5-isobutyl-5,6-dihydrophenanthridin-6-yl)-2-methylpropan-1-ol $$$$ CDXL12 24 27 0 0 0 0 0 0 0 0999 V2000 -2.5965 1.3278 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5965 0.5160 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8922 0.1344 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1881 0.5160 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1881 1.3278 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8922 1.7578 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4354 1.7578 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3764 0.3009 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.1613 1.1665 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9193 0.9460 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3547 0.2473 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1665 0.2473 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5965 0.9460 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1665 1.7042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3547 1.7042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9193 -0.4569 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1075 -0.4569 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2151 2.5696 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3547 -1.1612 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9193 -1.8654 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3547 -2.5696 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1665 -2.5696 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5965 -1.8654 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1665 -1.1612 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 11 16 1 0 0 4 8 1 0 0 16 17 2 0 0 7 18 1 0 0 2 3 1 0 0 7 9 1 0 0 8 9 2 0 0 3 4 2 0 0 9 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 5 7 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 1 2 2 0 0 19 20 2 0 0 20 21 1 0 0 21 22 2 0 0 22 23 1 0 0 23 24 2 0 0 19 24 1 0 0 19 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 0 V 20 1 V 21 2 V 22 3 V 23 4 V 24 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 19 20 21 22 23 24 M SBL 1 1 27 M SMT 1 Ph M SBV 1 27 -0.4354 0.7043 M END > CP/3V-067 > 311.376 > Tray 13 > 500mg > Estimate > Powder > orange > mp = 158-9oC > (2-(3-methyl-3H-indol-2-yl)phenyl)(phenyl)methanone $$$$ CDXL12 24 27 0 0 0 0 0 0 0 0999 V2000 0.3993 0.5335 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3995 0.5335 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6622 -0.2654 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0262 -0.7436 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6675 -0.2654 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2507 -0.7961 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4663 -0.2654 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4663 -1.0642 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1547 -1.4899 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9010 -1.0642 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9010 -0.2654 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1547 0.1604 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4610 -0.0499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2073 0.3233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9010 -0.0499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9010 -0.9013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2073 -1.2744 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4610 -0.9013 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9828 1.1168 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7290 1.4899 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4228 1.1168 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4228 0.3233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7290 -0.1078 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0354 0.2654 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 3 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 7 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 13 3 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 19 2 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 0 V 8 1 V 9 2 V 10 3 V 11 4 V 12 5 V 13 0 V 14 1 V 15 2 V 16 3 V 17 4 V 18 5 V 19 0 V 20 1 V 21 2 V 22 3 V 23 4 V 24 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 7 8 9 10 11 12 M SBL 1 1 13 M SMT 1 Ph M SBV 1 13 -0.7988 0.0000 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 13 14 15 16 17 18 M SBL 2 1 20 M SMT 2 Ph M SBV 2 20 0.7988 -0.2156 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 19 20 21 22 23 24 M SBL 3 1 27 M SMT 3 Ph M SBV 3 27 0.5834 -0.5834 M END > CP/5V-033 > 311.376 > Not available > Tray 13 > 50mg > Label > Powder > Yellow > 2,3,5-triphenyl-2H-pyrrol-2-ol $$$$ CDXL12 24 26 0 0 0 0 0 0 0 0999 V2000 -2.0787 -1.3953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0787 -2.2371 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3926 -2.6062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -2.2371 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -1.3953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3926 -1.0263 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8166 -2.6062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0261 -1.0263 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0261 -0.1845 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7119 -1.3953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7119 -2.2371 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3928 -2.6062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0787 -2.2371 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0787 -1.3953 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3928 -1.0263 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8166 -2.6062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7119 0.1846 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.1846 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7119 1.0263 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3928 1.3954 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3928 2.2373 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7119 2.6062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0261 2.2373 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0261 1.3954 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 14 15 2 0 0 10 15 1 0 0 1 2 2 0 0 13 16 1 0 0 5 8 1 0 0 9 17 1 0 0 2 3 1 0 0 9 18 2 0 0 8 9 1 0 0 3 4 2 0 0 8 10 1 0 0 4 5 1 0 0 5 6 2 0 0 1 6 1 0 0 2 7 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 19 20 2 0 0 20 21 1 0 0 21 22 2 0 0 22 23 1 0 0 23 24 2 0 0 19 24 1 0 0 19 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 0 V 20 1 V 21 2 V 22 3 V 23 4 V 24 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 19 20 21 22 23 24 M SBL 1 1 26 M SMT 1 Ph M SBV 1 26 0.0000 -0.8417 M END > CP/3V-064 > 315.408 > Tray 13 > 1g > Estimate > Crystals > White > mp = 170oC > N-phenyl-2,2-di-p-tolylacetamide $$$$ CDXL12 24 26 0 0 0 0 0 0 0 0999 V2000 -1.8679 1.3600 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8679 0.5504 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1642 0.1165 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4656 0.5504 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4656 1.3600 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1642 1.7886 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0055 -0.6931 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.1959 -0.7989 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1852 -0.0423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8837 -0.4233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1006 -1.2329 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4762 0.1165 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6933 -0.6402 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2382 -1.5027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1959 -2.2012 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2382 -2.9579 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0478 -2.9579 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4762 -2.2012 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0478 -1.5027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1165 0.8573 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8679 0.4762 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1165 1.7197 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4127 2.9579 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4127 2.0954 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 9 10 1 0 0 4 5 1 0 0 10 11 1 0 0 5 6 2 0 0 10 12 1 0 0 1 6 1 0 0 10 13 1 0 0 1 2 2 0 0 2 3 1 0 0 3 7 1 0 0 7 8 1 0 0 8 9 1 0 0 4 9 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 14 19 1 0 0 14 8 1 0 0 20 21 2 0 0 20 22 1 0 0 22 24 1 0 0 23 24 1 0 0 20 9 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 0 V 15 1 V 16 2 V 17 3 V 18 4 V 19 5 V 20 0 V 21 1 V 22 2 V 23 3 V 24 4 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 14 15 16 17 18 19 M SBL 1 1 21 M SMT 1 Ph M SBV 1 21 -0.4341 0.7038 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 5 20 21 22 23 24 M SBL 2 1 26 M SMT 2 CO2Et M SBV 2 26 -0.9312 -0.8996 M END > CP/6V-033 > 323.429 > Not available > Tray 13 > 12mg > Label > Crystals > Off-white > ethyl 3-(tert-butyl)-2-phenylindoline-3-carboxylate $$$$ CDXL12 25 26 0 0 0 0 0 0 0 0999 V2000 -2.4582 0.8079 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4582 -0.0556 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7589 -0.4317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0542 -0.0556 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0542 0.8079 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7589 1.1894 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3549 1.1894 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3549 -0.4317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5086 1.1894 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2133 1.6185 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 -0.3549 -1.2954 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0542 -1.6768 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4557 -1.5125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2438 -1.8888 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2133 0.8079 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7841 0.0556 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2133 -0.6490 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0239 -0.6490 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4582 0.0556 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0239 0.7550 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4557 -0.2146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8901 -0.9723 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8901 0.4848 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8901 1.8888 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4557 1.1894 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 8 11 1 0 0 5 6 2 0 0 11 12 1 0 0 1 6 1 0 0 11 13 1 0 0 11 14 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 9 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 15 9 1 0 0 21 22 2 0 0 21 23 1 0 0 23 25 1 0 0 24 25 1 0 0 21 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 0 V 16 1 V 17 2 V 18 3 V 19 4 V 20 5 V 21 0 V 22 1 V 23 2 V 24 3 V 25 4 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 15 16 17 18 19 20 M SBL 1 1 21 M SMT 1 Ph M SBV 1 21 -0.7047 0.3816 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 5 21 22 23 24 25 M SBL 2 1 26 M SMT 2 CO2Et M SBV 2 26 -0.8106 -0.2172 M END > CP/6V-042 > 323.429 > Not available > Tray 13 > 24mg > Label > Powder > orange > (Z)-ethyl 2-(2-(benzylideneamino)phenyl)-3,3-dimethylbutanoate $$$$ CDXL12 24 26 0 0 0 0 0 0 0 0999 V2000 0.7032 0.3729 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.0639 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.3957 -0.0639 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7032 1.1826 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 1.6141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7617 0.3729 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7617 1.1826 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0228 -0.7617 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2717 -1.1986 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7260 -1.1986 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1574 -0.4954 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1574 0.3729 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3957 1.6141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 2.4185 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0533 -2.0082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4649 1.6141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4649 -0.0639 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8630 -1.7899 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5434 -1.4063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0533 -2.8127 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7032 2.8127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3957 2.4185 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1574 1.1826 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1574 0.3729 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 4 2 0 0 6 2 1 0 0 7 5 1 0 0 8 3 1 0 0 9 8 1 0 0 10 8 1 0 0 11 3 1 0 0 12 3 1 0 0 13 4 1 0 0 14 5 1 0 0 15 9 1 0 0 16 7 2 0 0 17 6 2 0 0 18 9 1 0 0 19 9 1 0 0 20 15 1 0 0 21 22 1 0 0 22 13 2 0 0 23 16 1 0 0 24 17 1 0 0 7 6 1 0 0 21 14 2 0 0 24 23 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > CP/8V-054 > 325.445 > Not available > Tray 13 > 25mg > Label > Powder > Off-white > 4-(5,6-dihydrophenanthridin-6-yl)-2,2,4-trimethylpentane-1,3-diol $$$$ CDXL12 25 28 0 0 0 0 0 0 0 0999 V2000 -3.1707 -0.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1707 -0.8685 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4633 -1.2487 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7610 -0.8685 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7610 -0.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4633 0.3776 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0007 -1.0849 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.5149 -0.4355 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0007 0.2192 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.2982 -0.6521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8950 -0.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5148 -1.4652 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7841 1.0324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7082 0.1611 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7082 -0.6521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4684 -1.0849 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1707 -0.6521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1707 0.1611 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4684 0.5941 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6784 0.7579 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2982 1.4652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5677 1.4652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9478 0.7579 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5677 0.0556 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2982 0.0556 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 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 14 11 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 20 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 0 V 15 1 V 16 2 V 17 3 V 18 4 V 19 5 V 20 0 V 21 1 V 22 2 V 23 3 V 24 4 V 25 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 14 15 16 17 18 19 M SBL 1 1 21 M SMT 1 Ph M SBV 1 21 -0.8132 -0.2164 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 20 21 22 23 24 25 M SBL 2 1 28 M SMT 2 Ph M SBV 2 28 0.2166 -0.8132 M END > CP/3V-051 > 326.391 > Tray 13 > 100mg > Estimate > Powder > White > 1-(1-methyl-1H-benzo[d]imidazol-2-yl)-2,2-diphenylethanone $$$$ CDXL12 25 28 0 0 0 0 0 0 0 0999 V2000 -3.0719 -0.6186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0719 -1.4275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3702 -1.8559 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6149 -1.4275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6149 -0.6186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3702 -0.1849 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9185 -0.1849 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.8649 -1.6418 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3776 -0.7793 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4313 -0.9936 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0259 -0.4043 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6455 -1.8025 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9185 0.6240 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8346 -0.6186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4009 -1.3204 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8346 -2.0756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6435 -2.0756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0719 -1.3204 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6435 -0.6186 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0259 0.4044 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7275 0.8383 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7275 1.6472 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0259 2.0756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3241 1.6472 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3241 0.8383 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 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 14 11 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 20 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 0 V 15 1 V 16 2 V 17 3 V 18 4 V 19 5 V 20 0 V 21 1 V 22 2 V 23 3 V 24 4 V 25 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 14 15 16 17 18 19 M SBL 1 1 21 M SMT 1 Ph M SBV 1 21 -0.8087 0.2143 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 20 21 22 23 24 25 M SBL 2 1 28 M SMT 2 Ph M SBV 2 28 0.0000 -0.8087 M END > CP/3V-065 > 328.407 > Tray 13 > 100mg > Estimate > Solid > White > 1-(1-methyl-1H-benzo[d]imidazol-2-yl)-2,2-diphenylethanol $$$$ CDXL12 24 25 0 0 0 0 0 0 0 0999 V2000 0.4072 0.1983 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3067 -0.2142 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4072 1.0392 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1317 -0.2089 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0260 0.1983 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3226 1.4517 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3067 -1.0392 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0365 1.0233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7558 -0.6743 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4072 -1.4517 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4644 -0.3675 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0207 -1.4517 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1212 1.4411 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6130 0.4892 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0682 -1.0497 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6606 -1.4517 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3226 2.2767 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7505 -0.2142 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7505 1.4358 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7399 -1.0392 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0207 -2.2767 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1212 2.2767 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4644 0.1983 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4644 1.0233 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 1 1 0 0 5 2 1 0 0 6 3 2 0 0 7 2 1 0 0 8 6 1 0 0 9 4 1 0 0 10 7 2 0 0 11 9 2 0 0 12 7 1 0 0 13 3 1 0 0 14 4 1 0 0 15 4 1 0 0 16 9 1 0 0 17 6 1 0 0 18 5 2 0 0 19 8 2 0 0 20 12 1 0 0 21 12 1 0 0 22 13 1 0 0 23 18 1 0 0 24 19 1 0 0 5 8 1 0 0 23 24 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 M END > CP/10V-066 > 330.421 > Not available > Tray 13 > 50mg > Label > Crystals > Off-white > 2-(3-ethyl-1-isobutyryl-4-methylcinnolin-2(1H)-yl)-2-methylpropanoic acid $$$$ CDXL12 25 26 0 0 0 0 0 0 0 0999 V2000 0.3596 -0.0053 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3596 -0.4178 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3596 0.8303 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3596 1.2428 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3596 -1.2428 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0841 -0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0736 -0.4231 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0736 0.8303 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4495 -2.0043 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3596 2.0678 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0736 -1.2481 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1693 -2.4697 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7875 -0.0106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1529 -0.6240 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1634 -2.3111 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1158 -1.5971 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4866 -1.3116 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7822 -0.4072 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7822 1.2322 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0682 2.4697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3596 2.4697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4961 -0.4231 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7875 0.8144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4961 0.0053 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4961 0.8303 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 2 0 0 5 2 1 0 0 6 2 1 0 0 7 1 1 0 0 8 4 1 0 0 9 5 1 0 0 10 4 1 0 0 11 7 2 0 0 12 9 2 0 0 13 7 1 0 0 14 2 1 0 0 15 9 1 0 0 16 5 1 0 0 17 5 1 0 0 18 6 2 0 0 19 8 2 0 0 20 10 1 0 0 21 10 1 0 0 22 13 1 0 0 23 13 1 0 0 24 18 1 0 0 25 19 1 0 0 6 8 1 0 0 24 25 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > CP/10V-052 > 345.436 > Not available > Tray 13 > 38mg > Label > Powder > White > 2-(4-(dimethylamino)-2-isobutyryl-1-methyl-1,2-dihydrophthalazin-1-yl)-2-methylpropanoic acid $$$$ CDXL12 26 29 0 0 0 0 0 0 0 0999 V2000 -2.4051 1.6754 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4051 0.8107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7024 0.4323 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0538 0.8107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0538 1.6754 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7024 2.1078 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0538 -0.7567 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3513 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7024 -0.4325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4051 -0.8107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4051 -1.6214 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7024 -2.1078 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0538 -1.6214 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2972 -0.6486 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9458 -0.2162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8377 0.5945 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0270 0.7025 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0270 1.5673 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6484 -0.6486 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6484 -1.4593 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4051 -0.2162 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4051 0.5945 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2972 -1.4593 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4053 -1.8917 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.9999 -1.8917 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7565 -1.4593 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 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 19 15 1 0 0 23 24 2 0 0 23 25 1 0 0 25 26 1 0 0 23 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 0 V 20 1 V 21 2 V 22 3 V 23 0 V 24 1 V 25 2 V 26 3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 19 20 21 22 M SBL 1 1 25 M SMT 1 CO2Me M SBV 1 25 -0.7026 0.4323 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 23 24 25 26 M SBL 2 1 29 M SMT 2 CO2Me M SBV 2 29 0.0000 0.8107 M END > CP/7V-013 > 351.353 > Not available > Tray 13 > 30mg > Label > Solid > orange > dimethyl 2'-methyl-2'H-spiro[fluorene-9,3'-isoxazole]-4',5'-dicarboxylate $$$$ CDXL12 25 27 0 0 0 0 0 0 0 0999 V2000 -1.4808 0.3777 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7792 -0.0562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0294 0.3777 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6721 -0.0562 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.3736 0.3777 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1289 -0.0562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8303 0.3777 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8303 1.1863 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1289 1.6147 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3736 1.1863 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5320 1.6147 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0829 -0.6453 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2666 -0.6453 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.0753 -0.2169 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8839 -0.2169 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3178 -0.9184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8839 -1.6147 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0218 -1.6147 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6469 -0.9184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0753 0.9720 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7768 1.3470 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5320 0.9720 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5320 0.1634 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7768 -0.2704 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0753 0.1098 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 2 3 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 14 1 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 20 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 0 V 15 1 V 16 2 V 17 3 V 18 4 V 19 5 V 20 0 V 21 1 V 22 2 V 23 3 V 24 4 V 25 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 14 15 16 17 18 19 M SBL 1 1 20 M SMT 1 Ph M SBV 1 20 0.5945 0.5946 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 20 21 22 23 24 25 M SBL 2 1 27 M SMT 2 Ph M SBV 2 27 0.5945 -0.5943 M END > CP/3V-004 > 352.447 > Tray 13 > 8g > Estimate > Crystals > White > 2 vials, mp = 116oC > 2,2-diphenylethyl 4-methylbenzenesulfonate $$$$ CDXL12 27 30 0 0 0 0 0 0 0 0999 V2000 -2.4324 1.3490 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4339 0.5181 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7152 0.1063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9943 0.5187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9980 1.3538 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7175 1.7607 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2832 1.7711 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1570 1.7711 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7254 -0.7182 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2832 0.1097 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1961 -0.7059 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6065 -0.8750 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0155 -0.1638 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4655 0.4447 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0148 -1.5889 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.5970 0.4250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3981 0.2136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7634 1.5979 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9623 1.8093 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9786 0.7984 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3763 1.2211 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7306 -0.5739 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7309 -1.3992 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1570 -1.3985 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1566 -0.5732 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4419 -1.8093 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4412 -0.1587 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 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 16 13 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 22 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 0 V 17 1 V 18 2 V 19 3 V 20 4 V 21 5 V 22 0 V 23 1 V 24 2 V 25 3 V 26 4 V 27 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 16 17 18 19 20 21 M SBL 1 1 23 M SMT 1 Ph M SBV 1 23 -0.5815 -0.5888 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 22 23 24 25 26 27 M SBL 2 1 30 M SMT 2 Ph M SBV 2 30 -0.7151 0.4101 M END > CP/6V-015 > 355.429 > Not available > Tray 13 > 4mg > Label > Solid > White > 2-mesityl-4,4-diphenyloxazol-5(4H)-one $$$$ CDXL12 27 30 0 0 0 0 0 0 0 0999 V2000 -2.1104 1.6486 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1104 0.8378 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4070 0.4028 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7034 0.8378 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7034 1.6486 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4070 2.0782 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2405 -0.4081 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3758 -0.4618 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0536 0.2955 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6218 -1.1115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2405 -1.8095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3758 -1.8095 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -1.1115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6497 -0.1342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2459 0.4028 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9183 1.1600 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1075 1.1064 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.1104 0.4028 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1075 1.9171 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8108 2.3521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5961 2.3521 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6659 -1.2458 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8431 -2.3521 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.3532 -0.5692 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0514 -0.1342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7828 -1.2726 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6497 -1.0040 0.0000 C 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 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 3 0 0 22 14 1 0 0 24 25 1 0 0 24 26 1 0 0 24 27 1 0 0 24 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 0 V 23 1 V 24 0 V 25 1 V 26 2 V 27 3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 22 23 M SBL 1 1 26 M SMT 1 CN M SBV 1 26 -0.0162 1.1116 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 24 25 26 27 M SBL 2 1 30 M SMT 2 t-Bu M SBV 2 30 -0.7035 0.4350 M END > CP/5V-032 > 360.449 > Not available > Tray 13 > 50mg > Label > Crystals > White > 4'-(tert-butyl)-2'-isopropyl-5'-oxospiro[fluorene-9,3'-isoxazolidine]-4'-carbonitrile $$$$ CDXL12 27 30 0 0 0 0 0 0 0 0999 V2000 -2.4949 0.2161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4964 -0.6091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7828 -1.0232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7851 0.6250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0759 0.2207 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0774 -0.6116 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3589 0.2181 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3580 0.6359 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3574 -0.6143 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3653 -1.0248 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3700 -1.8522 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3403 -2.2717 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0629 -1.8665 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0752 -1.0311 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3342 -3.0937 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7905 -2.5527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1936 -1.8472 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7875 -0.6247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4964 -1.0458 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7959 0.1973 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0733 0.6243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3580 1.4580 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3599 1.8626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3537 3.0937 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0639 2.6867 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3573 2.6855 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0686 1.8612 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 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 22 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 0 V 23 1 V 24 2 V 25 3 V 26 4 V 27 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 22 23 24 25 26 27 M SBL 1 1 30 M SMT 1 Ph M SBV 1 30 0.0000 -0.8221 M END > CP/10V-051 > 362.465 > Not available > Tray 13 > 50mg > Label > Crystals > orange > 1,1,6-trimethyl-7-phenyl-4-(propan-2-ylidene)-6,7-dihydro-1H-[1,3,4]oxadiazino[4,3-a]cinnolin-2(4H)-one $$$$ CDXL12 25 26 0 0 0 0 0 0 0 0999 V2000 -4.2624 0.4032 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.2624 -0.4218 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5479 -0.8343 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8335 -0.4218 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8335 0.4032 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5479 0.8157 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0488 -0.6767 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -1.5639 -0.0093 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0488 0.6581 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.4095 0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4095 -0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1239 -0.6195 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8384 -0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8384 0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1239 1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1239 1.8527 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 3.5504 1.0291 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 4.2624 0.6180 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.5504 1.8512 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 0.6975 1.0291 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 0.6975 1.8512 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0145 0.6180 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 2.1239 -1.4416 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 1.4120 -1.8527 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8359 -1.8527 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 5 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 10 1 0 0 15 16 1 0 0 14 17 1 0 0 17 18 2 0 0 17 19 1 0 0 10 20 1 0 0 20 21 2 0 0 20 22 1 0 0 12 23 1 0 0 23 24 2 0 0 23 25 1 0 0 M CHG 8 7 1 16 -1 17 1 19 -1 20 1 22 -1 23 1 25 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 17 18 19 M SBL 1 1 18 M SMT 1 NO2 M SBV 1 18 -0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 20 21 22 M SBL 2 1 21 M SMT 2 ^NO2 M SBV 2 21 0.7120 -0.4111 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 3 23 24 25 M SBL 3 1 24 M SMT 3 NO2 M SBV 3 24 0.0000 0.8221 M END > CP/3V-050 > 364.29 > Tray 13 > 2g > Estimate > Powder > Yellow > mp = 172oC $$$$ CDXL12 27 29 0 0 0 0 0 0 0 0999 V2000 -2.3144 0.6540 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3144 -0.2068 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6121 -0.5870 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8623 -0.2068 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8623 0.6540 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6121 1.0289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4843 0.6540 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4843 -0.1539 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1866 -0.5870 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9417 -0.1539 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9417 0.6540 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1866 1.0817 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1600 1.0289 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1600 -0.5870 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7513 1.6203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4315 1.6203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4315 2.4282 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2708 2.0533 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1600 -1.4476 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5371 -1.8226 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9151 -1.8226 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6121 -1.4476 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9151 -2.6833 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1178 1.9688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5188 2.6833 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.5113 1.2705 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.3144 1.2612 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 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 24 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 0 V 25 1 V 26 2 V 27 3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 24 25 26 27 M SBL 1 1 29 M SMT 1 CO2Me M SBV 1 29 -0.6864 -0.3485 M END > CP/4V-051 > 365.465 > Not available > Tray 13 > 15mg > Label > Powder > Off-white > methyl 2-(10-isobutyryl-9-methyl-9,10-dihydroacridin-9-yl)-2-methylpropanoate $$$$ CDXL12 28 30 0 0 0 0 0 0 0 0999 V2000 -2.5244 0.6113 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5244 -0.2389 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8316 -0.6115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1440 -0.2389 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1440 0.6113 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8316 0.9839 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2172 0.9839 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3989 0.9839 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8316 -1.4618 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3989 -0.6115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3989 -1.4618 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2939 -0.2389 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.9867 -0.6115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1967 -1.4093 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8895 -1.7819 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4514 -1.7819 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.9867 0.1862 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7320 0.6113 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7320 1.4091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9867 1.8343 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2939 1.4091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2939 0.6113 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8369 -0.6115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8369 -1.4093 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5297 -1.8343 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2172 -1.4093 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2172 -0.6115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5297 -0.1865 0.0000 C 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 1 7 1 0 0 1 2 2 0 0 14 15 2 0 0 14 16 1 0 0 14 13 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 17 13 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 23 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 0 V 15 1 V 16 2 V 17 0 V 18 1 V 19 2 V 20 3 V 21 4 V 22 5 V 23 0 V 24 1 V 25 2 V 26 3 V 27 4 V 28 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 14 15 16 M SBL 1 1 16 M SMT 1 CO2H M SBV 1 16 -0.2100 0.7978 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 17 18 19 20 21 22 M SBL 2 1 23 M SMT 2 Ph M SBV 2 23 0.0000 -0.7977 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 23 24 25 26 27 28 M SBL 3 1 30 M SMT 3 Ph M SBV 3 30 -0.8502 0.0000 M END > CP/6V-038 > 373.444 > Not available > Tray 13 > 10mg > Label > Powder > White > 2,2-diphenyl-2-(2,4,6-trimethylbenzamido)acetic acid $$$$ CDXL12 25 28 0 0 0 0 0 0 0 0999 V2000 -0.9689 1.4704 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5518 2.0586 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7724 1.2551 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3755 -0.5619 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3702 -0.1838 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3702 -1.7908 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3755 -1.4232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0739 -0.5619 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0739 -1.4232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4656 0.7195 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0687 -1.7908 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0687 -0.1838 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7724 -0.5619 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7724 -1.4232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2652 1.9011 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -0.5908 0.7772 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.3702 0.5566 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3702 -2.6520 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4656 -0.1838 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8586 2.4315 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1401 2.6520 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7724 -1.7908 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7724 -0.1838 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4656 -0.5619 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4656 -1.4232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 12 1 0 0 5 4 1 0 0 6 7 1 0 0 7 11 1 0 0 8 5 1 0 0 9 6 1 0 0 10 3 1 0 0 11 14 1 0 0 12 13 1 0 0 13 19 1 0 0 14 13 2 0 0 15 1 1 0 0 16 1 1 0 0 17 5 2 0 0 18 6 2 0 0 19 10 1 0 0 20 2 1 0 0 21 2 1 0 0 22 9 1 0 0 23 8 1 0 0 24 23 2 0 0 25 22 2 0 0 2 3 1 0 0 7 4 1 0 0 9 8 2 0 0 24 25 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 V 24 23 V 25 24 M END > CP/3V-033 > 377.304 > Tray 13 > 750mg > Estimate > Crystals > orange > mp = 153-154oC, light sensitive > 2-(2-(2,2-dichloro-3,3-dimethylcyclopropyl)ethyl)-1,4,4a,9a-tetrahydroanthracene-9,10-dione $$$$ CDXL12 28 30 0 0 0 0 0 0 0 0999 V2000 -2.4955 0.3581 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4969 -0.4699 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7852 -0.8828 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7875 0.7710 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0699 0.3627 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0714 -0.4666 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3622 -0.8798 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3595 -0.4693 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3610 0.3601 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3593 0.7791 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0691 -0.8843 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0662 -1.7093 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7871 -0.4744 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4969 -0.8840 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7900 0.3506 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3600 -1.7020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1160 -2.0692 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4844 -1.7813 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4581 -2.4728 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8036 -1.6041 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1799 -2.8915 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.9153 -3.2488 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3593 1.6041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3593 2.0109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3524 3.2488 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0658 2.8378 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3618 2.8313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0704 2.0095 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 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 23 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 V 22 21 V 23 0 V 24 1 V 25 2 V 26 3 V 27 4 V 28 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 23 24 25 26 27 28 M SBL 1 1 30 M SMT 1 Ph M SBV 1 30 0.0000 -0.8250 M END > CP/10V-112 > 378.464 > Not available > Tray 13 > 25mg > Label > Crystals > White > methyl 2-(2-isobutyryl-4-phenylcinnolin-1(2H)-yl)-2-methylpropanoate $$$$ 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 > CP/3V-040 > 387.472 > Tray 13 > 2g > Estimate > Powder > Yellow > (2-(3-benzyl-3H-indol-2-yl)phenyl)(phenyl)methanone $$$$ CDXL12 30 34 0 0 0 0 0 0 0 0999 V2000 -0.7031 0.7058 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1650 0.7058 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7617 1.3024 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8681 0.2690 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4648 0.8708 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2797 0.8708 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4648 -0.2743 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0333 -0.9773 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4648 -1.7391 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2797 -1.7391 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6632 -0.9773 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2797 -0.2743 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2464 1.3024 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9549 1.7391 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6632 1.3024 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6632 0.4874 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9549 0.0559 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2464 0.4874 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2717 -0.2743 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5433 -0.2743 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9749 -0.9773 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5433 -1.7391 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3248 -1.7391 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7084 -0.9773 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2464 0.1092 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1201 0.1092 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4982 -0.6525 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1201 -1.3610 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2464 -1.3610 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8151 -0.6525 0.0000 C 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 3 5 1 0 0 1 2 2 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 7 4 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 1 13 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 19 4 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 25 1 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 0 V 8 1 V 9 2 V 10 3 V 11 4 V 12 5 V 13 0 V 14 1 V 15 2 V 16 3 V 17 4 V 18 5 V 19 0 V 20 1 V 21 2 V 22 3 V 23 4 V 24 5 V 25 0 V 26 1 V 27 2 V 28 3 V 29 4 V 30 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 7 8 9 10 11 12 M SBL 1 1 13 M SMT 1 Ph M SBV 1 13 -0.5966 0.5433 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 13 14 15 16 17 18 M SBL 2 1 20 M SMT 2 Ph M SBV 2 20 0.5433 -0.5966 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 19 20 21 22 23 24 M SBL 3 1 27 M SMT 3 Ph M SBV 3 27 0.5965 0.5433 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 6 25 26 27 28 29 30 M SBL 4 1 34 M SMT 4 Ph M SBV 4 34 0.5433 0.5966 M END > CP/3V-053 > 388.457 > Tray 13 > 1.5g > Estimate > Crystals > White > 4-(diphenylmethylene)-3,3-diphenyloxetan-2-one $$$$ CDXL12 30 34 0 0 0 0 0 0 0 0999 V2000 -1.1330 -0.1072 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1330 -0.9162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4312 -1.3500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2706 -0.9162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2706 -0.1072 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4312 0.3214 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1330 -0.1072 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1330 -0.9162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7278 0.4875 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.9420 -0.9162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5366 -0.3214 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7508 -0.9162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5366 -1.5107 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8597 1.0232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5616 0.5946 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3705 0.8090 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1045 1.4571 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1045 0.6483 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6509 0.2142 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3474 0.6483 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3474 1.4571 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6509 1.8856 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0794 1.8320 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5079 2.5875 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3169 2.5875 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7508 1.8320 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3169 1.1304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5079 1.1304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1330 -1.7785 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1330 -2.5875 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 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 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 17 14 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 23 14 1 0 0 29 30 3 0 0 29 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 0 V 18 1 V 19 2 V 20 3 V 21 4 V 22 5 V 23 0 V 24 1 V 25 2 V 26 3 V 27 4 V 28 5 V 29 0 V 30 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 17 18 19 20 21 22 M SBL 1 1 25 M SMT 1 Ph M SBV 1 25 -0.7552 -0.4339 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 23 24 25 26 27 28 M SBL 2 1 32 M SMT 2 Ph M SBV 2 32 0.2197 -0.8088 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 29 30 M SBL 3 1 34 M SMT 3 CN M SBV 3 34 0.0000 0.8623 M END > CP/4V-016 > 397.509 > Not available > Tray 13 > 5mg > Label > Solid > Brown > 4-(tert-butyl)-3,9-dioxo-10,10-diphenyltricyclo[6.2.0.02,5]decane-4-carbonitrile $$$$ CDXL12 31 35 0 0 0 0 0 0 0 0999 V2000 -3.1077 -0.1351 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1077 -0.9458 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4051 -1.3781 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7024 -0.9458 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7024 -0.1351 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4051 0.2972 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9999 0.2972 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.8917 -1.1620 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4053 -0.2972 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9999 1.1079 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4054 -0.5135 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1079 -0.0810 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6215 -1.3242 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2431 1.5404 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2431 0.7297 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4594 0.2972 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1620 0.7297 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1620 1.5404 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4594 1.9727 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8647 -0.5135 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4322 -1.2160 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8647 -1.9727 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6754 -1.9727 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1077 -1.2160 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6754 -0.5135 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3242 0.6756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7565 -0.0270 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5672 -0.0270 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9997 0.6756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5672 1.3783 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7565 1.3783 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 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 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 14 10 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 20 12 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 26 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 0 V 15 1 V 16 2 V 17 3 V 18 4 V 19 5 V 20 0 V 21 1 V 22 2 V 23 3 V 24 4 V 25 5 V 26 0 V 27 1 V 28 2 V 29 3 V 30 4 V 31 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 14 15 16 17 18 19 M SBL 1 1 21 M SMT 1 Ph M SBV 1 21 -0.7567 -0.4325 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 20 21 22 23 24 25 M SBL 2 1 28 M SMT 2 Ph M SBV 2 28 -0.7567 0.4325 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 26 27 28 29 30 31 M SBL 3 1 35 M SMT 3 Ph M SBV 3 35 -0.2162 -0.7566 M END > CP/3V-045 > 402.487 > Tray 13 > 2g > Estimate > Powder > White > 1-(1-benzyl-1H-benzo[d]imidazol-2-yl)-2,2-diphenylethanone $$$$ 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 -1.3879 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6486 1.3346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4173 0.0801 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4173 0.8968 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0507 -1.9324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3639 -1.7616 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0739 -1.3879 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0098 -1.7136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6486 -1.5534 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2572 -2.1460 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0739 -0.5125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.0098 -0.8968 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3639 -0.1281 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4653 -0.7367 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7607 1.3346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6486 2.1514 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1220 1.3346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1220 -0.3469 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5419 -2.5303 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6486 -2.5303 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8266 -1.7616 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7199 -2.1460 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0507 2.5303 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7607 2.1514 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8266 0.8968 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8266 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 > CP/8V-061 > 409.518 > Not available > Tray 13 > 38mg > Label > Powder > White > 4-(5,6-dihydrophenanthridin-6-yl)-2,2,4-trimethylpentane-1,3-diyl diacetate $$$$ CDXL12 33 37 0 0 0 0 0 0 0 0999 V2000 -2.6786 1.0278 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6786 0.1623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9779 -0.2199 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2717 0.1623 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2717 1.0278 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9779 1.4047 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6786 -1.3030 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6786 -2.1684 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9779 -2.5454 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2717 -2.1684 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2717 -1.3030 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9779 -0.9208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8363 -0.5437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6239 -1.3560 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1885 -1.3560 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5176 -0.5437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1355 -0.0023 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6237 -2.0570 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2184 -0.1084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6538 0.5924 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9245 0.2686 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0307 -0.1084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2184 -0.9739 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2184 -1.7862 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.9245 -0.5437 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.6786 0.7039 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9245 0.2686 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1408 0.8472 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5963 1.2781 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1456 2.5454 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8828 2.1198 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5930 2.1239 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8811 1.2676 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 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 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 23 25 1 0 0 25 27 1 0 0 26 27 1 0 0 23 16 1 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 28 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 0 V 24 1 V 25 2 V 26 3 V 27 4 V 28 0 V 29 1 V 30 2 V 31 3 V 32 4 V 33 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 23 24 25 26 27 M SBL 1 1 30 M SMT 1 CO2Et M SBV 1 30 -0.7008 0.4302 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 28 29 30 31 32 33 M SBL 2 1 37 M SMT 2 Ph M SBV 2 37 0.0054 -0.8495 M END > CP/6V-029 > 441.518 > Not available > Tray 13 > 50mg > Label > Crystals > Yellow > ethyl 4'-(tert-butyl)-5'-oxo-3'-phenylspiro[fluorene-9,2'-oxazolidine]-4'-carboxylate $$$$ CDXL12 35 40 0 0 0 0 0 0 0 0999 V2000 -0.3477 0.8388 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3477 0.0266 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4644 0.0266 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1652 -0.4087 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4644 0.8388 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.1652 1.2687 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8711 0.8388 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6249 1.2687 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6249 2.0809 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8711 2.5161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1652 2.0809 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3477 -0.8386 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0538 -1.2208 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0538 -2.0860 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3477 -2.5161 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3531 -2.0860 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3531 -1.2738 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0538 -0.4087 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9189 -0.4087 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3011 -1.1094 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9189 -1.8154 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1068 -1.8154 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6768 -1.1094 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5653 1.6509 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9475 2.4100 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8128 2.4100 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1896 1.6509 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8128 0.9449 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9475 0.9449 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1599 1.0564 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9189 1.4863 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6249 1.0564 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6249 0.2442 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9189 -0.1911 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1599 0.2442 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 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 5 1 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 12 2 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 18 2 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 24 1 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 30 1 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 0 V 6 1 V 7 2 V 8 3 V 9 4 V 10 5 V 11 6 V 12 0 V 13 1 V 14 2 V 15 3 V 16 4 V 17 5 V 18 0 V 19 1 V 20 2 V 21 3 V 22 4 V 23 5 V 24 0 V 25 1 V 26 2 V 27 3 V 28 4 V 29 5 V 30 0 V 31 1 V 32 2 V 33 3 V 34 4 V 35 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 5 6 7 8 9 10 11 M SBL 1 2 11 12 M SMT 1 NPh M SBV 1 11 -0.8121 0.0000 M SBV 1 12 0.0000 -0.8121 M SAP 1 2 5 1 Al 5 3 Br M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 12 13 14 15 16 17 M SBL 2 1 19 M SMT 2 Ph M SBV 2 19 0.0000 0.8653 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 18 19 20 21 22 23 M SBL 3 1 26 M SMT 3 Ph M SBV 3 26 0.7060 0.4353 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 6 24 25 26 27 28 29 M SBL 4 1 33 M SMT 4 Ph M SBV 4 33 0.2176 -0.8121 M STY 1 5 SUP M SLB 1 5 5 M SAL 5 6 30 31 32 33 34 35 M SBL 5 1 40 M SMT 5 Ph M SBV 5 40 0.8121 -0.2176 M END > CP/3V-055 > 451.558 > Tray 13 > 250mg > Estimate > Powder > White > 1,3,3,4,4-pentaphenylazetidin-2-one $$$$ CDXL12 36 42 0 0 0 0 0 0 0 0999 V2000 -2.6480 1.0808 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6480 0.2162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9455 -0.1621 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2430 0.2162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2430 1.0808 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9455 1.5132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2430 -1.3511 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5945 -0.5944 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9455 -1.0268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6480 -1.4051 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6480 -2.2157 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9455 -2.6481 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2430 -2.2157 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0001 -1.1890 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7566 -0.8106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5945 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2161 0.1080 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.2971 -1.4051 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2971 -0.4323 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9187 -1.1349 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2971 -1.8375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1617 -1.8375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5400 -1.1349 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1617 -0.4323 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0268 0.7026 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4051 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2698 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6480 0.7026 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2698 1.4051 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4051 1.4051 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2161 0.9728 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4864 1.4051 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4864 2.2157 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2161 2.6481 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9727 2.2157 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9727 1.4051 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 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 1 2 2 0 0 2 3 1 0 0 3 4 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 5 1 0 0 15 18 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 19 16 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 25 16 1 0 0 31 32 2 0 0 32 33 1 0 0 33 34 2 0 0 34 35 1 0 0 35 36 2 0 0 31 36 1 0 0 31 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 0 V 20 1 V 21 2 V 22 3 V 23 4 V 24 5 V 25 0 V 26 1 V 27 2 V 28 3 V 29 4 V 30 5 V 31 0 V 32 1 V 33 2 V 34 3 V 35 4 V 36 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 19 20 21 22 23 24 M SBL 1 1 28 M SMT 1 Ph M SBV 1 28 -0.7026 0.4323 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 25 26 27 28 29 30 M SBL 2 1 35 M SMT 2 Ph M SBV 2 35 -0.4323 -0.7026 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 31 32 33 34 35 36 M SBL 3 1 42 M SMT 3 Ph M SBV 3 42 0.0000 -0.8647 M END > CP/7V-034 > 465.541 > Not available > Tray 13 > 13mg > Label > Powder > Brown > 3',4',4'-triphenylspiro[fluorene-9,2'-oxazolidin]-5'-one $$$$ CDXL12 33 35 0 0 0 0 0 0 0 0999 V2000 0.6438 -2.8617 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.4714 1.1143 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.6545 -2.0502 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0920 -3.2349 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4660 1.9420 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7574 0.7086 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4497 -2.6832 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8168 -3.6569 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3740 -1.6608 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6824 0.3191 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.2611 1.3307 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3740 -0.6708 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1190 -1.6608 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7844 -2.7751 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1352 -4.0626 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1800 2.3639 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7519 2.3477 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7681 -0.1136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5146 -3.1376 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1692 3.1916 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7411 3.1753 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8817 -4.4304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5796 -3.9652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4552 3.5973 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3153 -1.2171 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0881 -0.2813 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8385 -2.0502 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1190 -0.7790 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3153 -4.3385 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4497 4.4304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8385 -0.3949 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5525 -1.6608 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5525 -0.7790 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 2 1 0 0 6 18 1 0 0 7 1 2 0 0 8 1 2 0 0 9 3 1 0 0 10 2 2 0 0 11 2 2 0 0 12 9 1 0 0 13 3 1 0 0 14 4 1 0 0 15 4 2 0 0 16 5 2 0 0 17 5 1 0 0 18 12 1 0 0 19 14 2 0 0 20 16 1 0 0 21 17 2 0 0 22 15 1 0 0 23 22 2 0 0 24 21 1 0 0 25 12 1 0 0 26 12 1 0 0 27 13 2 0 0 28 13 1 0 0 29 23 1 0 0 30 24 1 0 0 31 28 2 0 0 32 27 1 0 0 33 31 1 0 0 19 23 1 0 0 32 33 2 0 0 24 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 M END > CP/6V-030 > 487.631 > Not available > Tray 13 > 25mg > Label > Solid > White > 2,2-dimethyl-3-(4-methyl-N-phenylphenylsulfonamido)propyl 4-methylbenzenesulfonate $$$$ CDXL12 40 46 0 0 0 0 0 0 0 0999 V2000 -2.7986 1.8472 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7986 1.0551 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0596 0.6352 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3740 1.0551 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3740 1.8472 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0596 2.2724 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6884 2.2724 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.5821 0.8425 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.1037 1.6877 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4226 2.2724 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 0.7415 1.4271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1614 0.6884 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1568 0.1037 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7415 -0.4225 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5821 -0.0504 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.9533 0.6884 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1083 2.1661 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5335 1.4803 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3254 1.4803 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7454 2.1661 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3254 2.8516 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5335 2.8516 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7415 -1.2678 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4271 -1.6344 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4271 -2.4795 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7415 -2.8516 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0505 -2.4795 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0505 -1.6344 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4803 -0.0504 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1660 0.3162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9048 -0.0504 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9048 -0.8956 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1660 -1.2678 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4803 -0.8956 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4803 1.6397 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4803 0.8425 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1660 0.4226 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9048 0.8425 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9048 1.6397 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1660 2.0597 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 8 9 1 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 11 12 1 0 0 1 6 1 0 0 8 13 1 0 0 13 14 2 0 0 5 7 1 0 0 13 15 1 0 0 12 15 1 0 0 1 2 2 0 0 12 16 2 0 0 4 8 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 17 11 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 23 14 1 0 0 29 30 2 0 0 30 31 1 0 0 31 32 2 0 0 32 33 1 0 0 33 34 2 0 0 29 34 1 0 0 29 14 1 0 0 35 36 2 0 0 36 37 1 0 0 37 38 2 0 0 38 39 1 0 0 39 40 2 0 0 35 40 1 0 0 35 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 0 V 18 1 V 19 2 V 20 3 V 21 4 V 22 5 V 23 0 V 24 1 V 25 2 V 26 3 V 27 4 V 28 5 V 29 0 V 30 1 V 31 2 V 32 3 V 33 4 V 34 5 V 35 0 V 36 1 V 37 2 V 38 3 V 39 4 V 40 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 17 18 19 20 21 22 M SBL 1 1 25 M SMT 1 Ph M SBV 1 25 -0.3668 -0.7390 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 23 24 25 26 27 28 M SBL 2 1 32 M SMT 2 Ph M SBV 2 32 0.0000 0.8453 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 29 30 31 32 33 34 M SBL 3 1 39 M SMT 3 Ph M SBV 3 39 0.7387 -0.3721 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 6 35 36 37 38 39 40 M SBL 4 1 46 M SMT 4 Ph M SBV 4 46 -0.7387 -0.2127 M END > CP/3V-063 > 507.578 > Not available > Tray 13 > 50mg > Label > Crystals > White > 1-(diphenylmethylene)-4,4-diphenyl-4,4a-dihydrobenzo[4,5]oxazolo[3,2-c][1,3]oxazin-3(1H)-one $$$$ CDXL12 40 46 0 0 0 0 0 0 0 0999 V2000 -2.7986 1.8472 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7986 1.0551 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0596 0.6352 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3740 1.0551 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3740 1.8472 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0596 2.2724 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6884 2.2724 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.5821 0.8425 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.1037 1.6877 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4226 2.2724 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 0.7415 1.4271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1614 0.6884 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1568 0.1037 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7415 -0.4225 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5821 -0.0504 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.9533 0.6884 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4803 1.6397 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4803 0.8425 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1660 0.4226 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9048 0.8425 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9048 1.6397 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1660 2.0597 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7415 -1.2678 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4271 -1.6344 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4271 -2.4795 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7415 -2.8516 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0505 -2.4795 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0505 -1.6344 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4803 -0.0504 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1660 0.3162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9048 -0.0504 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9048 -0.8956 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1660 -1.2678 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4803 -0.8956 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1083 2.1661 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5335 1.4803 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3254 1.4803 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7454 2.1661 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3254 2.8516 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5335 2.8516 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 8 9 1 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 11 12 1 0 0 1 6 1 0 0 8 13 1 0 0 13 14 2 0 0 5 7 1 0 0 13 15 1 0 0 12 15 1 0 0 1 2 2 0 0 12 16 2 0 0 4 8 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 17 11 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 23 14 1 0 0 29 30 2 0 0 30 31 1 0 0 31 32 2 0 0 32 33 1 0 0 33 34 2 0 0 29 34 1 0 0 29 14 1 0 0 35 36 2 0 0 36 37 1 0 0 37 38 2 0 0 38 39 1 0 0 39 40 2 0 0 35 40 1 0 0 35 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 0 V 18 1 V 19 2 V 20 3 V 21 4 V 22 5 V 23 0 V 24 1 V 25 2 V 26 3 V 27 4 V 28 5 V 29 0 V 30 1 V 31 2 V 32 3 V 33 4 V 34 5 V 35 0 V 36 1 V 37 2 V 38 3 V 39 4 V 40 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 17 18 19 20 21 22 M SBL 1 1 25 M SMT 1 Ph M SBV 1 25 -0.7387 -0.2127 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 23 24 25 26 27 28 M SBL 2 1 32 M SMT 2 Ph M SBV 2 32 0.0000 0.8453 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 29 30 31 32 33 34 M SBL 3 1 39 M SMT 3 Ph M SBV 3 39 0.7387 -0.3721 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 6 35 36 37 38 39 40 M SBL 4 1 46 M SMT 4 Ph M SBV 4 46 -0.3668 -0.7390 M END > CP/3V-063 > 507.578 > Tray 13 > 3.5g > Estimate > Powder > White > 1-(diphenylmethylene)-4,4-diphenyl-4,4a-dihydrobenzo[4,5]oxazolo[3,2-c][1,3]oxazin-3(1H)-one $$$$ CDXL12 28 29 0 0 0 0 0 0 0 0999 V2000 0.1119 0.6206 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5433 -0.0826 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3584 -0.0826 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7953 0.6206 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3584 1.3292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5433 1.3292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1119 -0.8444 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7953 -0.8444 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6104 -0.8444 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1934 -1.3879 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0085 -1.6062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2071 -0.2478 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8236 -1.6062 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1735 -0.3010 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2718 -0.3010 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.1119 -1.6595 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5967 -2.0910 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8150 -2.0910 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9750 0.0772 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7032 0.6206 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6104 0.6206 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1.7953 2.0910 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -1.7368 0.5141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4454 0.8923 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2071 0.5141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2071 -0.3543 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4986 -0.7326 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7368 -0.3543 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 16 18 2 0 0 8 9 1 0 0 15 19 2 0 0 3 4 1 0 0 1 20 1 0 0 8 10 1 0 0 4 21 1 0 0 4 5 1 0 0 5 22 1 0 0 8 11 1 0 0 5 6 1 0 0 9 12 1 0 0 1 6 2 0 0 9 13 2 0 0 3 14 1 0 0 2 7 1 0 0 2 15 1 0 0 1 2 1 0 0 7 16 1 0 0 3 8 1 0 0 16 17 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 23 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 0 V 24 1 V 25 2 V 26 3 V 27 4 V 28 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 23 24 25 26 27 28 M SBL 1 1 29 M SMT 1 Ph M SBV 1 29 0.7618 -0.4369 M END > CP/9V-010 > 515.236 > Not available > Tray 13 > 3mg > Label > Powder > Off-white > 2-(2-acetoxy-2-(benzylideneamino)-5,6-dibromo-1,3-dimethylcyclohex-3-en-1-yl)-2-methylpropanoic acid $$$$ CDXL12 40 45 0 0 0 0 0 0 0 0999 V2000 0.1456 -0.6722 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5530 -1.3837 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5533 0.0338 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1680 -0.0124 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.9528 -0.2701 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9491 -1.0967 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1610 -1.3473 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.6805 -0.6747 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3798 -0.2714 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3814 -1.0984 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6660 -1.5082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6683 0.1383 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5452 0.8609 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2547 1.2799 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1725 1.2756 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9593 0.7866 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2469 2.1049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9592 2.5229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2369 3.7538 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5246 3.3358 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9535 3.3443 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5287 2.5083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3709 -1.3854 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7767 -2.0989 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0054 -1.3972 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5993 -0.6860 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5911 -2.1027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7788 -0.6807 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9646 0.8715 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9639 0.0517 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3807 0.0505 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3814 0.8704 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6697 -0.3566 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6710 1.2832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3325 -2.1746 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4640 -2.3773 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1136 -3.7538 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6831 -3.5509 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6854 -3.1642 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9076 -2.7585 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 11 6 2 0 0 3 1 1 0 0 5 12 2 0 0 12 9 1 0 0 8 1 1 0 0 5 6 1 0 0 3 13 1 0 0 4 5 1 0 0 13 14 1 0 0 6 7 1 0 0 13 15 2 0 0 7 8 2 0 0 4 16 1 0 0 8 4 1 0 0 1 2 2 0 0 9 10 2 0 0 10 11 1 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 17 18 2 0 0 17 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 23 2 1 0 0 29 30 2 0 0 31 32 1 0 0 29 34 1 0 0 30 33 1 0 0 33 31 2 0 0 32 34 2 0 0 29 14 1 0 0 35 36 2 0 0 37 38 1 0 0 35 40 1 0 0 36 39 1 0 0 39 37 2 0 0 38 40 2 0 0 35 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 V 13 12 V 14 13 V 15 14 V 16 15 V 17 0 V 18 1 V 19 2 V 20 3 V 21 4 V 22 5 V 23 0 V 24 1 V 25 2 V 26 3 V 27 4 V 28 5 V 29 0 V 30 1 V 31 2 V 32 3 V 33 4 V 34 5 V 35 0 V 36 1 V 37 2 V 38 3 V 39 4 V 40 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 17 18 19 20 21 22 M SBL 1 1 24 M SMT 1 Ph M SBV 1 24 0.0078 -0.8250 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 23 24 25 26 27 28 M SBL 2 1 31 M SMT 2 Ph M SBV 2 31 -0.8179 0.0018 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 29 30 31 32 33 34 M SBL 3 1 38 M SMT 3 Ph M SBV 3 38 -0.7099 0.4084 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 6 35 36 37 38 39 40 M SBL 4 1 45 M SMT 4 Ph M SBV 4 45 0.2205 0.7909 M END > CP/3V-052 > 520.62 > Tray 13 > 1g > Estimate > Powder > White > mp=211-212oC > 1-(1-methyl-1H-benzo[d]imidazol-2-yl)-2,2-diphenylvinyl 2,2-diphenylacetate $$$$ CDXL12 29 30 0 0 0 0 0 0 0 0999 V2000 -4.2719 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.2719 -1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5600 -1.4387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8480 -1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8480 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5600 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1360 0.2055 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1360 -1.4387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -1.0277 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.5600 1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.2719 1.4387 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -4.9839 -1.4387 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 2.1360 0.2055 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8480 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5600 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.2719 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.2719 -1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5600 -1.4387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8480 -1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5600 1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.2719 1.4387 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1360 -1.4387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4240 -1.0277 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 4.9839 -1.4387 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4240 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 8 9 1 0 0 4 10 1 0 0 10 11 1 0 0 6 12 1 0 0 12 13 1 0 0 2 14 1 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 21 16 1 0 0 17 22 1 0 0 22 23 1 0 0 21 24 1 0 0 24 25 1 0 0 19 26 1 0 0 27 28 1 0 0 28 29 1 0 0 15 29 1 0 0 27 9 1 0 0 M END > 534.236 > Not available > Tray 13 > 3g > Estimate > Powder > White > ((pentane-1,5-diylbis(oxy))bis(5-bromobenzene-3,2,1-triyl))tetramethanol $$$$ CDXL12 40 45 0 0 0 0 0 0 0 0999 V2000 -2.7832 0.8106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7832 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0806 -0.3782 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3780 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3780 0.8106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0806 1.2431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6215 1.2431 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.5134 -0.2161 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0270 0.6485 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6755 1.0809 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2700 0.4864 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1351 -0.9187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7296 -0.9187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7295 -1.5131 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0806 0.2703 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.8377 -0.2161 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1351 -2.1076 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5674 -2.8642 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1351 -3.5668 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6755 -3.5668 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1078 -2.8642 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6755 -2.1616 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5401 -1.5131 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2427 -1.1349 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9453 -1.5131 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9453 -2.3237 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2427 -2.7562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5401 -2.3237 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4862 1.2970 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4862 0.4324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1888 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9453 0.4324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9453 1.2431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1888 1.6754 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6755 1.8916 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3781 2.3239 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3781 3.1345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6755 3.5668 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0270 3.1345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0270 2.3239 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 10 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 5 7 1 0 0 11 15 1 0 0 1 2 2 0 0 11 16 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 9 10 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 17 14 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 23 14 1 0 0 29 30 2 0 0 30 31 1 0 0 31 32 2 0 0 32 33 1 0 0 33 34 2 0 0 29 34 1 0 0 29 10 1 0 0 35 36 2 0 0 36 37 1 0 0 37 38 2 0 0 38 39 1 0 0 39 40 2 0 0 35 40 1 0 0 35 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 0 V 18 1 V 19 2 V 20 3 V 21 4 V 22 5 V 23 0 V 24 1 V 25 2 V 26 3 V 27 4 V 28 5 V 29 0 V 30 1 V 31 2 V 32 3 V 33 4 V 34 5 V 35 0 V 36 1 V 37 2 V 38 3 V 39 4 V 40 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 17 18 19 20 21 22 M SBL 1 1 24 M SMT 1 Ph M SBV 1 24 -0.5944 0.5946 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 23 24 25 26 27 28 M SBL 2 1 31 M SMT 2 Ph M SBV 2 31 0.8106 0.0000 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 29 30 31 32 33 34 M SBL 3 1 38 M SMT 3 Ph M SBV 3 38 -0.8106 -0.2161 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 6 35 36 37 38 39 40 M SBL 4 1 45 M SMT 4 Ph M SBV 4 45 0.0000 -0.8106 M END > CP/3V-042 > 539.666 > Not available > Tray 13 > 100mg > Label > Powder > Off-white $$$$ CDXL12 40 45 0 0 0 0 0 0 0 0999 V2000 -2.7832 0.8106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7832 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0806 -0.3782 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3780 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3780 0.8106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0806 1.2431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6215 1.2431 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.5134 -0.2161 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0270 0.6485 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6755 1.0809 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2700 0.4864 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1351 -0.9187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7296 -0.9187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7295 -1.5131 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0806 0.2703 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.8377 -0.2161 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.5401 -1.5131 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2427 -1.1349 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9453 -1.5131 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9453 -2.3237 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2427 -2.7562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5401 -2.3237 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1351 -2.1076 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5674 -2.8642 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1351 -3.5668 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6755 -3.5668 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1078 -2.8642 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6755 -2.1616 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4862 1.2970 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4862 0.4324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1888 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9453 0.4324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9453 1.2431 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1888 1.6754 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6755 1.8916 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3781 2.3239 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3781 3.1345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6755 3.5668 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0270 3.1345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0270 2.3239 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4 5 1 0 0 10 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 5 7 1 0 0 11 15 1 0 0 1 2 2 0 0 11 16 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 9 10 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 17 14 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 23 14 1 0 0 29 30 2 0 0 30 31 1 0 0 31 32 2 0 0 32 33 1 0 0 33 34 2 0 0 29 34 1 0 0 29 10 1 0 0 35 36 2 0 0 36 37 1 0 0 37 38 2 0 0 38 39 1 0 0 39 40 2 0 0 35 40 1 0 0 35 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 0 V 18 1 V 19 2 V 20 3 V 21 4 V 22 5 V 23 0 V 24 1 V 25 2 V 26 3 V 27 4 V 28 5 V 29 0 V 30 1 V 31 2 V 32 3 V 33 4 V 34 5 V 35 0 V 36 1 V 37 2 V 38 3 V 39 4 V 40 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 17 18 19 20 21 22 M SBL 1 1 24 M SMT 1 Ph M SBV 1 24 0.8106 0.0000 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 23 24 25 26 27 28 M SBL 2 1 31 M SMT 2 Ph M SBV 2 31 -0.5944 0.5946 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 29 30 31 32 33 34 M SBL 3 1 38 M SMT 3 Ph M SBV 3 38 -0.8106 -0.2161 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 6 35 36 37 38 39 40 M SBL 4 1 45 M SMT 4 Ph M SBV 4 45 0.0000 -0.8106 M END > CP/3V-042 > 539.666 > Tray 13 > 200mg > Estimate > Powder > White > 2 vials, mp = 145-146oC $$$$ CDXL12 40 44 0 0 0 0 0 0 0 0999 V2000 -2.8517 2.0563 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -2.1378 1.6429 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.8726 -2.0647 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 2.1586 -1.6514 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7056 0.8204 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1336 0.8204 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7056 1.6472 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4196 0.4071 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4196 2.0563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0084 0.4071 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7223 -1.6514 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0084 -0.4196 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4363 -2.0647 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7307 -0.8247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4467 2.7703 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.2734 1.3423 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.5740 2.4697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2776 -1.3507 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4509 -2.7787 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.5866 -2.4781 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1586 -0.8247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4363 -0.4113 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7098 2.4739 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0084 2.0688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4113 -0.4238 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8475 0.4071 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0084 -1.2380 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0084 -2.0647 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5740 3.3006 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.2880 2.0563 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5783 -3.3006 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.2922 -2.0647 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1336 -0.8372 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8475 -0.4238 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -5.0062 2.4697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.2922 -3.7139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5.0020 -2.4739 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.2880 3.7139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -5.0062 3.3006 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5.0062 -3.3006 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 21 1 0 0 5 7 1 0 0 6 2 1 0 0 7 9 1 0 0 8 6 2 0 0 9 2 1 0 0 10 5 2 0 0 11 14 1 0 0 12 10 1 0 0 13 11 1 0 0 14 12 2 0 0 15 1 2 0 0 16 1 2 0 0 17 1 1 0 0 18 3 2 0 0 19 3 2 0 0 20 3 1 0 0 21 22 1 0 0 22 14 1 0 0 23 7 1 0 0 24 7 1 0 0 25 8 1 0 0 26 6 1 0 0 27 11 1 0 0 28 11 1 0 0 29 17 2 0 0 30 17 1 0 0 31 20 2 0 0 32 20 1 0 0 33 34 1 0 0 34 26 2 0 0 35 30 2 0 0 36 31 1 0 0 37 32 2 0 0 38 29 1 0 0 39 35 1 0 0 40 37 1 0 0 5 8 1 0 0 39 38 2 0 0 25 33 2 0 0 4 13 1 0 0 40 36 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 V 35 34 V 36 35 V 37 36 V 38 37 V 39 38 V 40 39 M END > CP/6V-041 > 578.745 > Not available > Tray 13 > 30mg > Label > Crystals > Yellow > (Z)-4-((E)-(3,3-dimethyl-1-(phenylsulfonyl)piperidin-4-ylidene)hydrazono)-3,3-dimethyl-1-(phenylsulfonyl)-1,2,3,4-tetrahydroquinoline $$$$ CDXL12 46 53 0 0 0 0 0 0 0 0999 V2000 -2.0451 1.8820 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0451 1.0640 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3339 0.6256 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6283 1.0640 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6283 1.8820 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3339 2.2616 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1897 0.7913 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6817 1.4436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1897 2.1547 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.5213 0.0268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3393 -0.0801 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8258 0.6256 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4997 1.3902 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6438 0.5187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1358 1.1709 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8096 1.9354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9916 2.0424 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1363 -0.6843 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7352 -0.6843 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5213 -1.4436 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1148 -1.4436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1202 2.2082 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 -1.8793 -1.8285 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6973 -1.8285 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1358 -2.5342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6973 -3.2988 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8793 -3.2988 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4410 -2.5931 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5532 -0.8447 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8474 -1.2832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8474 -2.1012 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5532 -2.5342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3177 -2.1012 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3177 -1.2832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4090 2.9139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7940 2.2082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6654 2.2082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0451 2.9139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6654 3.6250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7940 3.6250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7352 -2.1547 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1681 -2.8603 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7352 -3.6250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0828 -3.6250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5213 -2.8603 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0828 -2.1547 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 19 21 1 0 0 4 5 1 0 0 8 22 1 0 0 5 6 2 0 0 1 6 1 0 0 7 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 8 13 1 0 0 1 2 2 0 0 2 3 1 0 0 4 7 1 0 0 12 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 13 17 1 0 0 7 8 1 0 0 10 18 1 0 0 8 9 1 0 0 18 19 1 0 0 5 9 1 0 0 18 20 2 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 23 21 1 0 0 29 30 2 0 0 30 31 1 0 0 31 32 2 0 0 32 33 1 0 0 33 34 2 0 0 29 34 1 0 0 29 11 1 0 0 35 36 2 0 0 36 37 1 0 0 37 38 2 0 0 38 39 1 0 0 39 40 2 0 0 35 40 1 0 0 35 9 1 0 0 41 42 2 0 0 42 43 1 0 0 43 44 2 0 0 44 45 1 0 0 45 46 2 0 0 41 46 1 0 0 41 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 0 V 24 1 V 25 2 V 26 3 V 27 4 V 28 5 V 29 0 V 30 1 V 31 2 V 32 3 V 33 4 V 34 5 V 35 0 V 36 1 V 37 2 V 38 3 V 39 4 V 40 5 V 41 0 V 42 1 V 43 2 V 44 3 V 45 4 V 46 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 23 24 25 26 27 28 M SBL 1 1 32 M SMT 1 Ph M SBV 1 32 0.7645 0.3850 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 29 30 31 32 33 34 M SBL 2 1 39 M SMT 2 Ph M SBV 2 39 -0.2139 0.7646 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 35 36 37 38 39 40 M SBL 3 1 46 M SMT 3 Ph M SBV 3 46 -0.2193 -0.7591 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 6 41 42 43 44 45 46 M SBL 4 1 53 M SMT 4 Ph M SBV 4 53 -0.3796 0.7111 M END > CP/3V-032 > 582.689 > Not available > Tray 13 > 35mg > Label > Powder > White > benzhydryl 5,12-diphenyl-12,12a-dihydrobenzo[4,5]imidazo[2,1-a]isoquinoline-6-carboxylate $$$$ CDXL12 46 53 0 0 0 0 0 0 0 0999 V2000 -2.0451 1.8820 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0451 1.0640 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3339 0.6256 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6283 1.0640 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6283 1.8820 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3339 2.2616 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1897 0.7913 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6817 1.4436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1897 2.1547 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.5213 0.0268 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3393 -0.0801 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8258 0.6256 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4997 1.3902 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6438 0.5187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1358 1.1709 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8096 1.9354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9916 2.0424 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1363 -0.6843 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7352 -0.6843 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.5213 -1.4436 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.1148 -1.4436 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1202 2.2082 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 -1.8793 -1.8285 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6973 -1.8285 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1358 -2.5342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6973 -3.2988 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8793 -3.2988 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4410 -2.5931 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5532 -0.8447 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8474 -1.2832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8474 -2.1012 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5532 -2.5342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3177 -2.1012 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3177 -1.2832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7352 -2.1547 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1681 -2.8603 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7352 -3.6250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0828 -3.6250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5213 -2.8603 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0828 -2.1547 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4090 2.9139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7940 2.2082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6654 2.2082 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0451 2.9139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6654 3.6250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7940 3.6250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 19 21 1 0 0 4 5 1 0 0 8 22 1 0 0 5 6 2 0 0 1 6 1 0 0 7 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 8 13 1 0 0 1 2 2 0 0 2 3 1 0 0 4 7 1 0 0 12 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 13 17 1 0 0 7 8 1 0 0 10 18 1 0 0 8 9 1 0 0 18 19 1 0 0 5 9 1 0 0 18 20 2 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 23 21 1 0 0 29 30 2 0 0 30 31 1 0 0 31 32 2 0 0 32 33 1 0 0 33 34 2 0 0 29 34 1 0 0 29 11 1 0 0 35 36 2 0 0 36 37 1 0 0 37 38 2 0 0 38 39 1 0 0 39 40 2 0 0 35 40 1 0 0 35 21 1 0 0 41 42 2 0 0 42 43 1 0 0 43 44 2 0 0 44 45 1 0 0 45 46 2 0 0 41 46 1 0 0 41 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 V 21 20 V 22 21 V 23 0 V 24 1 V 25 2 V 26 3 V 27 4 V 28 5 V 29 0 V 30 1 V 31 2 V 32 3 V 33 4 V 34 5 V 35 0 V 36 1 V 37 2 V 38 3 V 39 4 V 40 5 V 41 0 V 42 1 V 43 2 V 44 3 V 45 4 V 46 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 23 24 25 26 27 28 M SBL 1 1 32 M SMT 1 Ph M SBV 1 32 0.7645 0.3850 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 29 30 31 32 33 34 M SBL 2 1 39 M SMT 2 Ph M SBV 2 39 -0.2139 0.7646 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 35 36 37 38 39 40 M SBL 3 1 46 M SMT 3 Ph M SBV 3 46 -0.3796 0.7111 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 6 41 42 43 44 45 46 M SBL 4 1 53 M SMT 4 Ph M SBV 4 53 -0.2193 -0.7591 M END > CP/3V-032 > 582.689 > Tray 13 > 1g > Estimate > Powder > pink > mp = 209-210oC > benzhydryl 5,12-diphenyl-12,12a-dihydrobenzo[4,5]imidazo[2,1-a]isoquinoline-6-carboxylate $$$$ CDXL12 46 52 0 0 0 0 0 0 0 0999 V2000 -3.6167 0.3203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.6167 -0.4777 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9238 -0.9028 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1784 -0.4777 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1784 0.3203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9238 0.7453 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4331 -0.7453 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.9553 -0.1049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4331 0.5827 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.1575 -0.3203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2230 1.3805 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0525 -1.0656 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2153 0.4252 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0132 0.2100 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5958 0.7979 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2230 -0.5878 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.3937 0.5827 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9686 -0.1049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3937 -0.7979 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1917 -0.7979 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.6167 -0.1049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1917 0.6352 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7980 -1.2756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4252 -1.9685 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7980 -2.6614 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6484 -2.6614 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0210 -1.9685 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6484 -1.2230 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3727 -1.8110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1706 -1.8110 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5957 -2.4986 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1706 -3.2441 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3727 -3.2441 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0525 -2.4986 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6482 2.0734 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0209 2.7665 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8713 2.7665 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2441 2.0734 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8713 1.3281 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0209 1.3281 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5958 1.5958 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2887 2.0209 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2887 2.8189 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5958 3.2441 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9029 2.8189 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9029 2.0209 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 10 12 2 0 0 1 6 1 0 0 10 13 1 0 0 13 14 1 0 0 1 2 2 0 0 14 15 1 0 0 2 3 1 0 0 14 16 2 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 4 5 1 0 0 9 11 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 17 15 1 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 23 24 2 0 0 23 12 1 0 0 30 31 1 0 0 31 32 2 0 0 32 33 1 0 0 33 34 2 0 0 29 34 1 0 0 29 30 2 0 0 29 12 1 0 0 38 39 1 0 0 39 40 2 0 0 35 40 1 0 0 35 36 2 0 0 36 37 1 0 0 37 38 2 0 0 35 11 1 0 0 42 43 1 0 0 43 44 2 0 0 44 45 1 0 0 45 46 2 0 0 41 46 1 0 0 41 42 2 0 0 41 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 0 V 18 1 V 19 2 V 20 3 V 21 4 V 22 5 V 23 0 V 24 1 V 25 2 V 26 3 V 27 4 V 28 5 V 29 0 V 30 1 V 31 2 V 32 3 V 33 4 V 34 5 V 35 0 V 36 1 V 37 2 V 38 3 V 39 4 V 40 5 V 41 0 V 42 1 V 43 2 V 44 3 V 45 4 V 46 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 17 18 19 20 21 22 M SBL 1 1 24 M SMT 1 Ph M SBV 1 24 -0.7979 0.2152 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 23 24 25 26 27 28 M SBL 2 1 31 M SMT 2 Ph M SBV 2 31 -0.7454 0.2100 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 29 30 31 32 33 34 M SBL 3 1 38 M SMT 3 Ph M SBV 3 38 0.4252 0.7454 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 6 35 36 37 38 39 40 M SBL 4 1 45 M SMT 4 Ph M SBV 4 45 0.4252 -0.6929 M STY 1 5 SUP M SLB 1 5 5 M SAL 5 6 41 42 43 44 45 46 M SBL 5 1 52 M SMT 5 Ph M SBV 5 52 0.0000 -0.7980 M END > CP/3V-024 > 596.716 > Not available > Tray 13 > 1g > Estimate > Powder > white > Ethanol present according to label, GAT 477 > 1-(1-benzyl-1H-benzo[d]imidazol-2-yl)-2,2-diphenylvinyl 2,2-diphenylacetate $$$$ CDXL12 47 53 0 0 0 0 0 0 0 0999 V2000 -3.0759 2.5088 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.7790 2.0773 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.7790 1.2677 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0759 0.8363 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3729 1.2677 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3729 2.0773 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5686 1.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0786 1.6458 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5686 2.3490 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2690 1.4860 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1318 0.2982 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5686 -0.4047 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3275 0.2982 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1092 2.1839 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9135 2.4022 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.2690 2.8868 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6697 1.9708 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3502 -1.2143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0534 -1.6458 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0534 -2.4554 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3502 -2.8868 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6471 -2.4554 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6471 -1.6458 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3729 -0.4047 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1292 0.0267 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.8323 -0.4047 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.8323 -1.2143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1292 -1.6458 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3729 -1.2143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1092 0.7298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2690 0.0267 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1092 -0.6711 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9722 -0.6711 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3502 0.0267 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9722 0.7298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5406 1.6458 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5406 0.7830 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2384 0.4048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9947 0.7830 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9947 1.6458 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2384 2.0773 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3729 2.4022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3729 1.5925 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1292 1.1612 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.8323 1.5925 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.8323 2.4022 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1292 2.8336 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 11 12 1 0 0 1 6 1 0 0 11 13 2 0 0 10 14 1 0 0 1 2 2 0 0 14 15 1 0 0 2 3 1 0 0 14 16 2 0 0 5 7 1 0 0 15 17 1 0 0 7 8 1 0 0 8 9 1 0 0 6 9 1 0 0 3 4 2 0 0 8 10 1 0 0 4 5 1 0 0 7 11 1 0 0 5 6 2 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 18 12 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 24 12 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 30 10 1 0 0 36 37 2 0 0 37 38 1 0 0 38 39 2 0 0 39 40 1 0 0 40 41 2 0 0 36 41 1 0 0 36 10 1 0 0 42 43 2 0 0 43 44 1 0 0 44 45 2 0 0 45 46 1 0 0 46 47 2 0 0 42 47 1 0 0 42 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 0 V 19 1 V 20 2 V 21 3 V 22 4 V 23 5 V 24 0 V 25 1 V 26 2 V 27 3 V 28 4 V 29 5 V 30 0 V 31 1 V 32 2 V 33 3 V 34 4 V 35 5 V 36 0 V 37 1 V 38 2 V 39 3 V 40 4 V 41 5 V 42 0 V 43 1 V 44 2 V 45 3 V 46 4 V 47 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 18 19 20 21 22 23 M SBL 1 1 25 M SMT 1 Ph M SBV 1 25 -0.2185 0.8096 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 24 25 26 27 28 29 M SBL 2 1 32 M SMT 2 Ph M SBV 2 32 0.8043 0.0000 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 30 31 32 33 34 35 M SBL 3 1 39 M SMT 3 Ph M SBV 3 39 -0.3781 0.7563 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 6 36 37 38 39 40 41 M SBL 4 1 46 M SMT 4 Ph M SBV 4 46 -0.8096 -0.1598 M STY 1 5 SUP M SLB 1 5 5 M SAL 5 6 42 43 44 45 46 47 M SBL 5 1 53 M SMT 5 Ph M SBV 5 53 -0.7032 -0.4314 M END > CP/3V-027 > 613.743 > Not available > Tray 13 > 50mg > Label > Powder > Off-white > N-benzyl-2-(3-(2,2-diphenylacetyl)-2,3-dihydrobenzofuran-2-yl)-2,2-diphenylacetamide $$$$ CDXL12 66 76 0 0 0 0 0 0 0 0999 V2000 -1.9815 0.8287 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9815 -0.0450 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.2784 -0.4232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5699 -0.0450 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5699 0.8287 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2784 1.2069 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5701 0.8287 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5701 0.0137 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2786 -0.4232 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9818 0.0137 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9818 0.8287 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2786 1.2602 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0799 -0.4232 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.7435 -0.4232 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.6901 1.2069 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2786 2.0752 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0799 -1.2382 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2837 -1.2222 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7244 -1.7816 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9273 -2.5475 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3899 -2.9033 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5981 -2.1375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3717 -3.1057 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0394 -1.5739 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8752 -1.0198 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4384 -1.7284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8752 -2.4847 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6902 -2.4847 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0685 -1.7816 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6902 -1.0198 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6818 1.8036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6818 0.9352 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0267 0.5569 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7884 0.9352 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7884 1.8036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0267 2.1870 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8484 -1.7816 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6169 -1.5687 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9808 -2.8958 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2123 -3.1086 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1805 -2.1243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6434 -2.5501 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1134 -1.2914 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4049 -1.7284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4049 -2.5434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1134 -2.9748 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8220 -2.5434 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8220 -1.7284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8750 1.8036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5782 2.1870 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3400 1.8036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3400 0.9352 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5782 0.5569 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8750 0.9352 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8752 2.6718 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8752 1.8567 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6316 1.4253 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3400 1.8567 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3400 2.6718 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5783 3.1086 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6767 2.6718 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0266 3.1086 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7883 2.6718 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7883 1.8567 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0266 1.4253 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6767 1.8567 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 10 14 2 0 0 1 2 1 0 0 1 15 2 0 0 2 3 1 0 0 12 16 2 0 0 3 4 1 0 0 13 17 1 0 0 4 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 7 12 1 0 0 5 7 1 0 0 1 6 1 0 0 4 13 1 0 0 8 13 1 0 0 3 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 19 18 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 25 9 1 0 0 31 32 2 0 0 32 33 1 0 0 33 34 2 0 0 34 35 1 0 0 35 36 2 0 0 31 36 1 0 0 31 6 1 0 0 37 38 2 0 0 39 40 1 0 0 37 42 1 0 0 38 41 1 0 0 41 39 2 0 0 40 42 2 0 0 37 18 1 0 0 44 45 1 0 0 45 46 2 0 0 46 47 1 0 0 47 48 2 0 0 43 48 1 0 0 43 44 2 0 0 43 9 1 0 0 49 50 2 0 0 50 51 1 0 0 51 52 2 0 0 52 53 1 0 0 53 54 2 0 0 49 54 1 0 0 49 6 1 0 0 55 56 2 0 0 56 57 1 0 0 57 58 2 0 0 58 59 1 0 0 59 60 2 0 0 55 60 1 0 0 55 16 1 0 0 61 62 2 0 0 62 63 1 0 0 63 64 2 0 0 64 65 1 0 0 65 66 2 0 0 61 66 1 0 0 61 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 0 V 20 1 V 21 2 V 22 3 V 23 4 V 24 5 V 25 0 V 26 1 V 27 2 V 28 3 V 29 4 V 30 5 V 31 0 V 32 1 V 33 2 V 34 3 V 35 4 V 36 5 V 37 0 V 38 1 V 39 2 V 40 3 V 41 4 V 42 5 V 43 0 V 44 1 V 45 2 V 46 3 V 47 4 V 48 5 V 49 0 V 50 1 V 51 2 V 52 3 V 53 4 V 54 5 V 55 0 V 56 1 V 57 2 V 58 3 V 59 4 V 60 5 V 61 0 V 62 1 V 63 2 V 64 3 V 65 4 V 66 5 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 19 20 21 22 23 24 M SBL 1 1 27 M SMT 1 Ph M SBV 1 27 -0.5593 0.5593 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 25 26 27 28 29 30 M SBL 2 1 34 M SMT 2 Ph M SBV 2 34 -0.5965 0.5967 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 31 32 33 34 35 36 M SBL 3 1 41 M SMT 3 Ph M SBV 3 41 -0.5965 -0.5967 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 6 37 38 39 40 41 42 M SBL 4 1 48 M SMT 4 Ph M SBV 4 48 0.5647 0.5593 M STY 1 5 SUP M SLB 1 5 5 M SAL 5 6 43 44 45 46 47 48 M SBL 5 1 55 M SMT 5 Ph M SBV 5 55 0.1652 0.8682 M STY 1 6 SUP M SLB 1 6 6 M SAL 6 6 49 50 51 52 53 54 M SBL 6 1 62 M SMT 6 Ph M SBV 6 62 0.5967 -0.5967 M STY 1 7 SUP M SLB 1 7 7 M SAL 7 6 55 56 57 58 59 60 M SBL 7 1 69 M SMT 7 Ph M SBV 7 69 -0.5965 -0.5965 M STY 1 8 SUP M SLB 1 8 8 M SAL 8 6 61 62 63 64 65 66 M SBL 8 1 76 M SMT 8 Ph M SBV 8 76 0.6019 -0.5965 M END > CP/4V-021 > 858.03 > Not available > Tray 13 > 40mg > Label > Crystals > orange > 1,6-bis(diphenylmethylene)-5-methyl-4,4,9,9-tetraphenylhexahydro-1H-dipyrano[3,4-b:3',4'-d]pyrrole-3,8(4H,9bH)-dione $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 0.3560 0.4118 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0729 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7874 0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5018 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5018 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7874 -0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0729 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3584 0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7874 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7874 -0.4119 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5018 0.8257 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 1 9 1 0 0 2 10 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 7 1 0 0 7 8 2 0 0 3 8 1 0 0 3 9 1 0 0 10 11 2 0 0 10 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 0-634 > 165.189 > SIG, TCI (8) > Alfa: ?32/5g > 5 > Tray 2 (Assorted) > 4g > 498-69-2 > N-Benzylglycine > 2-(benzylamino)acetic acid > C9H11NO2 > GBP $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -2.5029 0.8264 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5029 -0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 -0.4153 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0691 -0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0691 0.8264 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 1.2403 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3547 -0.4139 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3597 -0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0741 -0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3597 0.8235 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7886 -0.0014 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.5029 -0.4139 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 -1.2403 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 8 10 2 0 0 9 11 2 0 0 11 12 1 0 0 3 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 1 > 1-524 > 182.152 > (3) > Available (3) > Tray 2 (Assorted) > 100g > (E)-N-(2-fluorophenyl)-2-(hydroxyimino)acetamide > C8H7FN2O2 > GBP > 1 > g > 95 > 5 > g > 400 > 10 > g > 720 $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 1.2354 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 0.4132 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 7 9 2 0 0 8 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 199.045 > ACR, APO, ALF, SIG (20) > TCI UK: ?6/1g > 5 > Tray 2 (Assorted) > 10ml > 70-11-1 > 2-bromo-1-phenylethanone > C8H7BrO > GBP $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -2.1447 0.4110 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -1.4277 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7132 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4302 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7157 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7157 -0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4302 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1447 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1447 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 6 1 0 0 5 6 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 5 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 209.081 > SIG, TCI (8) > Acros: ?39/5ml > 5 > Tray 2 (Assorted) > 79g > 2-(2-bromoethoxy)tetrahydro-2H-pyran > C7H13BrO2 > GBP > 1 > g > 10 > 5 > g > 35 $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7145 0.6194 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.2056 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.6181 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.2056 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.6194 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.0319 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 1.8527 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.6166 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 1.0305 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.4402 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -1.8527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 2 0 0 2 9 1 0 0 1 10 1 0 0 3 11 1 0 0 11 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 0-784A > 231.043 > MB, ACR, ALF, APO, SIG (25) > BTB06293 > TCI UK: ?40/25g > 1.5 > Tray 2 (Assorted) > 380g > 2973-76-4 > 5-Bromovanillin > 3-bromo-4-hydroxy-5-methoxybenzaldehyde > C8H7BrO3 > GBP > 25 > g > 40 $$$$ CDXL12 15 16 0 0 0 0 0 0 0 0999 V2000 -2.9936 0.4252 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9936 -0.3998 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2791 -0.8123 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5647 -0.3998 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5647 0.4252 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2791 0.8377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7800 -0.6548 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.2950 0.0127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7800 0.6801 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.5271 0.0127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9382 0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7604 0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1715 1.4368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9936 1.4368 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -0.5259 -1.4368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 8 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 7 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 1 > 267.165 > Not available > Tray 2 (Assorted) > 20g > 2-(4-bromobutyl)-1-methyl-1H-benzo[d]imidazole > C12H15BrN2 > GBP > 500 > mg > 130 > 1 > g > 205 > 2.5 > g > 450 $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -3.2091 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2091 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4946 -0.8251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7801 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7801 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4946 0.8251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0681 0.8237 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0681 1.6458 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 0.8237 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0681 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0681 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7826 -0.8251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4971 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4971 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7826 0.8251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2091 -0.8237 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 3.9212 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2091 -1.6458 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0681 -0.8237 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.9212 -0.8237 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 7 9 2 0 0 8 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 11 1 0 0 14 17 1 0 0 17 18 1 0 0 17 19 1 0 0 4 20 1 0 0 2 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 0-777 > 283.322 > Available (1) > Tray 2 (Assorted) > 10g > (E)-1-(2,4-dihydroxyphenyl)-3-(4-(dimethylamino)phenyl)prop-2-en-1-one > C17H17NO3 > GBP > 500 > mg > 100 > 1 > g > 180 > 2.5 > g > 395 $$$$ CDXL12 24 23 0 0 0 0 0 0 0 0999 V2000 2.1226 3.3134 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.1174 4.1384 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8397 2.9054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8293 4.5554 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8241 5.3804 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5515 3.3224 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.2686 2.9144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4107 2.8964 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4159 2.0714 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7041 1.6545 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7093 0.8295 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0026 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0026 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7093 -0.8295 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7041 -1.6545 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4159 -2.0714 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4107 -2.8964 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1226 -3.3134 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.1174 -4.1384 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8397 -2.9054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5515 -3.3224 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.2686 -2.9144 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8293 -4.5554 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8241 -5.3804 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 1 3 1 0 0 2 4 1 0 0 4 5 2 0 0 3 6 1 0 0 6 7 2 0 0 1 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 17 18 1 0 0 18 19 1 0 0 18 20 1 0 0 20 21 1 0 0 21 22 2 0 0 19 23 1 0 0 23 24 2 0 0 M END > 332.566 > Not available > Tray 2 (Assorted) > 5g > N1,N1,N10,N10-tetraallyldecane-1,10-diamine > C22H40N2 > GBP $$$$ CDXL12 7 6 0 0 0 0 0 0 0 0999 V2000 -0.7133 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 0.0007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7157 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4301 -0.0007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1446 -0.4132 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4301 0.0007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1446 -0.4118 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 6 1 0 0 1 4 1 0 0 4 5 3 0 0 6 7 3 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 M END > 94.1145 > ALF, ACR, SIG (9) > Acros: ?35/25g > 1 > Tray 2 (Assorted) > 70g > 544-13-8 > Glutaronitrile > glutaronitrile > C5H6N2 > GBP > 5 > g > 15 > 10 > g > 25 $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -0.0013 -1.2421 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7149 -0.0019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7161 -0.8292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7151 -0.8288 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7122 0.0018 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0032 0.4109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4302 -1.2401 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.1439 -0.8265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4251 0.4170 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 2.1395 0.0045 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1.4251 1.2421 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4295 0.4105 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1439 -0.0020 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5 6 2 0 0 6 2 1 0 0 2 12 1 0 0 5 9 1 0 0 4 7 1 0 0 7 8 1 0 0 2 3 2 0 0 3 1 1 0 0 1 4 2 0 0 4 5 1 0 0 9 10 1 0 0 9 11 2 0 0 12 13 1 0 0 M CHG 2 9 1 10 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 7-162 > 182.177 > KO, MAT, APO (7) > AS-0016 > Apollo: ?80/1g ; (6) > 70 > Tray 3 (KO Building blocks) > 40g > 3360-79-0 > 7-162 > 4-methoxy-N-methyl-2-nitroaniline > GBP > C8H10N2O3 > GBP > 1 > g > 75 > 2.5 > g > 165 > 5 > g > 290 $$$$ CDXL12 14 13 0 0 0 0 0 0 0 0999 V2000 -0.3551 0.4083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3551 -0.4167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3570 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0690 0.4083 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3570 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3570 1.6500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3570 -1.6500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0690 -0.8302 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7841 -0.4188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7853 0.4062 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4979 -0.8323 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0690 -0.4167 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7835 -0.8292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4979 -0.4167 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 12 1 0 0 4 5 1 0 0 5 6 2 0 0 3 7 2 0 0 2 8 1 0 0 8 9 1 0 0 9 10 2 0 0 9 11 1 0 0 1 2 1 0 0 1 5 1 0 0 12 13 1 0 0 13 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 1 > 3-106 > 204.177 > KO, MAT (2) > AS-0070 > Available (2) > 150 > Tray 3 (KO Building blocks) > 33g > 3-106 > 3-acetoxy-4-ethoxy-4-oxobutanoic acid > GBP > C8H12O6 > GBP > 500 > mg > 90 > 1 > g > 150 > 5 > g > 600 $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -1.0729 1.2217 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0740 0.3943 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3592 -0.0184 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.3948 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3544 1.2253 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3610 1.6345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7887 -0.0175 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.0724 -0.0165 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0736 -0.8415 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.7887 -1.2528 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3598 -1.2551 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7880 1.6342 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2805 -1.6345 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 12 1 0 0 2 7 1 0 0 4 8 1 0 0 8 9 1 0 0 9 10 2 0 0 9 11 2 0 0 9 13 1 0 0 1 2 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 3-087 > 219.688 > KO, MAT (12) > AS-0049 > Available (12) > 120 > Tray 3 (KO Building blocks) > 15g > 3-087 > N-(3-chloro-4-methylphenyl)methanesulfonamide > GBP > C8H10ClNO2S > GBP > 500 > mg > 75 > 1 > g > 125 > 2.5 > g > 275 $$$$ CDXL12 10 9 0 0 0 0 0 0 0 0999 V2000 -0.9305 0.2064 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9317 -0.6209 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2169 -1.0338 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 0.4995 -0.6204 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4966 0.2100 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2187 0.6191 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2211 1.4441 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4920 1.8588 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2171 -1.8588 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9317 -0.9977 0.0000 I 0 5 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 7 8 1 0 0 3 9 1 0 0 M CHG 2 3 1 10 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 3-003 > 251.065 > KO, MAT (3) > AS-0018 > Available (3) > Tray 3 (KO Building blocks) > 115g > 3-003 > 4-(hydroxymethyl)-1-methylpyridin-1-ium iodide > GBP > C7H10INO > GBP > 25 > g > 65 $$$$ CDXL12 19 19 0 0 0 0 0 0 0 0999 V2000 -2.4990 -0.0045 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5002 -0.8319 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7853 -1.2447 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0689 -0.8314 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0718 -0.0009 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7871 0.4083 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3588 0.4143 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.0045 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0701 0.4197 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0670 1.2447 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.2150 -1.2438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3603 -0.8205 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3526 -1.2357 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0763 -1.2303 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7908 -0.8178 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5052 -1.2303 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 0.0099 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 0.4224 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2150 0.0099 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 6 1 1 0 0 5 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 2 11 1 0 0 8 12 1 0 0 12 13 2 0 0 12 14 1 0 0 9 17 1 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 14 15 1 0 0 15 16 1 0 0 17 18 1 0 0 18 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 1 > 3-103 > 262.301 > KO, MAT (3) > AS-0067 > Available (3) > Tray 3 (KO Building blocks) > 20g > 14111-33-2 > 3-103 > diethyl 2-(4-methylbenzylidene)malonate > GBP > C15H18O4 > GBP > 500 > mg > 80 > 1 > g > 130 > 2.5 > g > 280 $$$$ Untitled Document CDXL12 19 19 0 0 0 0 0 0 0 0999 V2000 -2.4919 -0.6200 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4931 -1.4469 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7786 -1.8596 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0625 -1.4465 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0654 -0.6163 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7804 -0.2074 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3541 -0.1994 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3582 0.6252 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3581 -0.6117 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0702 -0.1952 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7847 -0.6077 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0702 0.6298 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4991 -0.1952 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2137 -0.6077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0744 1.0346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7848 0.6150 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0826 1.8596 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4992 1.0275 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2137 0.6150 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 8 15 1 0 0 9 10 1 0 0 4 5 1 0 0 2 3 1 0 0 5 6 2 0 0 6 1 1 0 0 1 2 2 0 0 5 7 1 0 0 3 4 2 0 0 7 8 1 0 0 7 9 1 0 0 10 11 1 0 0 10 12 2 0 0 11 13 1 0 0 13 14 1 0 0 15 16 1 0 0 15 17 2 0 0 16 18 1 0 0 18 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 1 > 0-262 > 267.281 > KO, MAT, SIG, TOR (4) > AS-0022 > Sigma: ?47.10/250mg /// Toronto Res Chem: $90/100mg; $720/1g > 220 > Tray 3 (KO Building blocks) > 200g > 2744-17-4 > CP-2030 > BIOACTIVE: Tyrphostin AG 494 > diethyl (pyridin-3-ylmethylene)dicarbamate > GBP > C12H17N3O4 > GBP > 500 > mg > 140 > 1 > g > 225 > 5 > g > 950 $$$$ CDXL12 15 16 0 0 0 0 0 0 0 0999 V2000 1.5075 0.1952 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5819 0.6195 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5860 -0.2054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1973 -0.4643 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6857 0.2006 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2041 0.8704 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0081 0.6199 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0093 -0.2073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2946 -0.6202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2964 1.0327 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2988 1.8577 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1.7181 0.9991 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0093 -0.4595 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2948 -1.4452 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.0092 -1.8577 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3 4 1 0 0 4 5 1 0 0 5 6 2 0 0 6 2 1 0 0 7 8 2 0 0 8 9 1 0 0 9 3 2 0 0 2 10 2 0 0 10 7 1 0 0 10 11 1 0 0 9 14 1 0 0 5 1 1 0 0 1 12 2 0 0 1 13 1 0 0 2 3 1 0 0 14 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 1 > 3-074 > 269.091 > KO, MAT (2) > AS-0040 > Available (2) > Tray 3 (KO Building blocks) > 78g > 3-074 > 1-(4-bromo-7-methoxybenzofuran-2-yl)ethanone > GBP > C11H9BrO3 > GBP > 1 > g > 200 > 5 > g > 750 $$$$ Untitled Document 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 -2.1608 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 2.1608 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2121 1.7452 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2133 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 2.1583 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 2.6309 0.0641 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4281 0.2767 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.6432 1.0749 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0548 1.6604 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2598 1.4449 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5361 -2.1527 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.2506 -1.7403 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9288 0.5047 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.6432 0.9172 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9274 2.1578 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.6418 1.7454 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5254 -0.4991 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.2399 -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 > 3-085 > 439.502 > KO, MAT (2) > AS-0047 > Available (2) > Tray 3 (KO Building blocks) > 2g > 3-085 > 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-3-phenylpyrrolo[2,1-a]isoquinoline > GBP > C28H25NO4 > GBP $$$$ CDXL12 40 39 0 0 0 0 0 0 0 0999 V2000 1.4148 0.7327 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.8019 0.4868 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 2.6871 -0.2895 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0930 -0.9987 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9114 -1.0026 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.3253 -0.2925 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9123 0.4176 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1493 0.2938 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6738 0.2938 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2599 -0.2923 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.8608 -0.1260 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -3.7216 0.6965 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.7232 -0.1298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0035 -0.5449 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2875 -0.1292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2915 0.7017 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0061 1.1114 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0096 1.9344 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.4370 -0.5435 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5804 1.1200 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.5732 -0.5421 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2981 2.4351 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.7247 2.3518 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2139 1.7291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -5.1499 -0.1282 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.4380 -1.3665 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.6507 0.2576 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8657 -0.9496 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2540 -1.1154 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9705 0.1281 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6815 1.1301 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.0835 0.4182 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.3268 1.1309 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.3224 -1.7239 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5.1499 1.1308 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9125 1.8502 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.9071 0.5505 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9044 -2.4351 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 5.1454 -1.7220 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5264 -1.9346 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 7 1 0 0 32 3 1 0 0 8 9 1 0 0 9 10 1 0 0 8 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 17 12 1 0 0 17 18 1 0 0 13 19 1 0 0 16 20 1 0 0 15 21 1 0 0 21 11 1 0 0 18 22 1 0 0 18 23 1 0 0 18 24 1 0 0 19 25 1 0 0 19 26 1 0 0 19 27 1 0 0 11 28 1 0 0 10 29 1 0 0 10 30 1 0 0 30 3 1 0 0 32 31 1 0 0 7 32 2 0 0 7 33 1 0 0 5 34 1 0 0 33 35 1 0 0 33 36 1 0 0 33 37 1 0 0 34 38 1 0 0 34 39 1 0 0 34 40 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 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 V 40 39 M END > 1-067 > 597.743 > Not available > Tray 3 (KO Building blocks) > 4g > 1-067 > 6,6'-((ethane-1,2-diylbis(methylazanediyl))bis(methylene))bis(2,4-di-tert-butylphenol) dihydrochloride > GBP > C34H58Cl2N2O2 > GBP $$$$ CDXL12 15 16 0 0 0 0 0 0 0 0999 V2000 -1.0716 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0716 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.6187 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0693 -0.6173 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0693 -1.4423 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7837 -1.8548 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4981 -1.4423 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4981 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7837 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7837 1.0298 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -1.7837 1.8548 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4981 0.6173 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 7 1 0 0 1 13 1 0 0 13 14 2 0 0 13 15 1 0 0 M CHG 2 13 1 15 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 M END > 11-101 > 209.202 > MB, KO, ACR, SIG, MAT (20) > CC17525 > 9R-0322 > Sigma: ?47.10/1g /// Acros: ?32/250mg > 40 > Tray 4 (Nico's cpds.) > 6g > 4-(5-nitropyridin-2-yl)morpholine > C9H11N3O3 > GBP > 500 > mg > 30 > 1 > g > 42 $$$$ CDXL12 14 13 0 0 0 0 0 0 0 0999 V2000 -1.0705 1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -0.2085 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 1.4417 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -1.0306 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 -1.4418 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 -2.2639 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 1.0681 -1.0306 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 2.2639 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 0.3584 2.6764 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 2.6764 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1.0705 -2.6764 0.0000 Cl 0 5 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 3 7 1 0 0 7 8 1 0 0 8 9 1 0 0 8 10 2 0 0 6 11 1 0 0 11 12 2 0 0 11 13 1 0 0 M CHG 4 9 1 11 1 13 -1 14 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 11 V 12 12 V 13 13 V 14 10 M END > 2 > 10-119 > 215.637 > Tray 4 (Nico's cpds.) > 99g > C8H10ClN3O2 > GBP > 500 > mg > 160 > 1 > g > 260 > 5 > g > 820 $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -2.1421 1.6493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1421 0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4278 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7133 0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7133 1.6493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4278 2.0618 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7157 0.8243 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7157 1.6493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 2.0618 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4276 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1396 0.8243 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4276 -0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7131 -0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7131 -1.6493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4276 -2.0618 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1421 -1.6493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1421 -0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 -0.4103 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 -1.2353 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 5 1 0 0 8 11 1 0 0 11 12 2 0 0 11 13 1 0 0 7 19 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 13 18 1 0 0 19 20 3 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 10-195 > 262.306 > SIG (3) > Sigma: ?47.10/25mg > 500 > Tray 4 (Nico's cpds.) > 5g > 2-benzoyl-1,2,3,4-tetrahydroisoquinoline-1-carbonitrile > C17H14N2O > GBP > 50 > mg > 70 > 100 > mg > 120 > 500 > mg > 375 $$$$ CDXL12 20 23 0 0 0 0 0 0 0 0999 V2000 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1409 -0.4139 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1409 -2.0611 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 5 1 0 0 3 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 7 1 0 0 11 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 12 1 0 0 8 18 1 0 0 14 19 1 0 0 15 20 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 10-105 > 267.322 > Sigma: ?75/1g for (R) enantiomer /// suggest ~?50/g for our racemate > 50 > Tray 4 (Nico's cpds.) > 1.2g > 6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol > C17H17NO2 > GBP $$$$ CDXL12 22 22 0 0 0 0 0 0 0 0999 V2000 0.5886 1.0571 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1944 0.3324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6247 -0.3714 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2304 -1.0960 0.0000 P 0 0 0 0 0 0 0 2 0 0 0 0 1.4133 1.0782 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.8810 1.7578 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.6719 1.5229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6929 0.6982 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.9151 0.4234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6608 -1.7998 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6304 0.3117 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0429 1.0261 0.0000 Si 0 0 0 0 0 0 0 2 0 0 0 0 -1.8678 1.0261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3284 1.4387 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0429 1.8511 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2804 0.3117 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6929 1.0261 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2804 1.7406 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2000 -0.3922 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0249 -0.3922 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5943 -1.1167 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9703 -1.8511 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 1 5 1 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 4 10 2 0 0 4 21 1 0 0 4 19 1 0 0 2 11 1 0 0 11 12 1 0 0 12 13 1 0 0 12 14 1 0 0 12 15 1 0 0 13 16 1 0 0 13 17 1 0 0 13 18 1 0 0 19 20 1 0 0 21 22 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 M END > 10-285-1 > 349.438 > Not available > Tray 4 (Nico's cpds.) > 10ml > dimethyl (2-((tert-butyldimethylsilyl)oxy)-3-(1H-1,2,4-triazol-1-yl)propyl)phosphonate > C13H28N3O4PSi > GBP $$$$ CDXL12 28 30 0 0 0 0 0 0 0 0999 V2000 -4.3677 0.9470 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.3677 0.1220 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.6532 -0.2905 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9387 0.1220 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9387 0.9470 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.6532 1.3595 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2267 1.3581 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.5147 0.9470 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5147 0.1220 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8003 -0.2905 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0858 0.1220 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0858 0.9470 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8003 1.3595 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6262 -0.2891 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3382 0.1220 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 2.0502 0.5331 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9271 0.8340 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7493 -0.5900 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8039 0.1975 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3559 0.8106 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 2.9434 1.5251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1364 1.3536 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9748 -0.6066 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3638 -1.1568 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.7567 -0.8607 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 4.3677 -0.3106 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8003 -1.1126 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.5148 -1.5251 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 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 11 14 1 0 0 14 15 1 0 0 15 16 1 0 0 15 17 2 0 0 15 18 2 0 0 16 19 2 0 0 19 20 1 0 0 20 21 1 0 0 21 22 2 0 0 22 16 1 0 0 19 23 1 0 0 23 24 2 0 0 23 25 1 0 0 25 26 1 0 0 10 27 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 > 10-278-1 > 417.499 > GSK 0660 /// Tocris: ?95/10mg; ?405/50mg /// Sigma: ?68/5mg; ?273/25mg > 6000 > Tray 4 (Nico's cpds.) > 6g > methyl 3-((2-methoxy-4-(phenylamino)benzyl)sulfonyl)thiophene-2-carboxylate > C20H19NO5S2 > GBP > 50 > mg > 150 > 100 > mg > 250 > 250 > mg > 500 $$$$ CDXL12 34 37 0 0 0 0 0 0 0 0999 V2000 -2.1510 2.2652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1510 1.4402 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4365 1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7221 1.4402 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7221 2.2652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4365 2.6777 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0076 1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7069 1.4402 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7069 2.2652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0076 2.6777 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0076 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7196 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4340 0.2069 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1485 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1485 -1.0306 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4340 -1.4430 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7196 -1.0306 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5038 1.6537 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5038 2.4787 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1583 1.1515 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0506 0.3335 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7051 -0.1687 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4673 0.1470 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5750 0.9649 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9205 1.4672 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0076 -1.4416 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -0.0076 -2.2666 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7069 -1.0291 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -1.4340 -2.2652 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1485 -2.6777 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8605 -1.4416 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.5750 -1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7069 0.6152 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4214 0.2027 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 1 0 0 8 9 1 0 0 9 10 1 0 0 10 5 1 0 0 7 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 16 17 2 0 0 17 12 1 0 0 8 18 1 0 0 18 19 2 0 0 17 26 1 0 0 7 33 1 0 0 15 31 1 0 0 16 29 1 0 0 18 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 20 25 1 0 0 26 27 2 0 0 26 28 1 0 0 29 30 1 0 0 31 32 1 0 0 33 34 3 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 V 31 30 V 32 31 V 33 32 V 34 33 M END > 10-1107 > 457.478 > Not available > Tray 4 (Nico's cpds.) > 3g > 2-benzoyl-1-(3,4-dimethoxy-2-nitrobenzyl)-1,2,3,4-tetrahydroisoquinoline-1-carbonitrile > C26H23N3O5 > GBP $$$$ CDXL12 35 38 0 0 0 0 0 0 0 0999 V2000 -2.1510 2.2652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1510 1.4402 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4365 1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7221 1.4402 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7221 2.2652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4365 2.6777 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0076 1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7069 1.4402 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7069 2.2652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0076 2.6777 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0076 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7196 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4340 0.2069 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1485 -0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1485 -1.0306 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4340 -1.4430 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7196 -1.0306 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5038 1.6537 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5038 2.4787 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1583 1.1515 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0506 0.3335 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7051 -0.1687 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4673 0.1470 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5750 0.9649 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9205 1.4672 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7069 0.6152 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7069 -0.2098 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4214 1.0277 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0076 -1.4416 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -0.0076 -2.2666 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7069 -1.0291 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -2.8605 -1.4416 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.5750 -1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4340 -2.2652 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1485 -2.6777 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 1 0 0 9 10 1 0 0 10 5 1 0 0 7 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 16 17 2 0 0 17 12 1 0 0 8 18 1 0 0 18 19 2 0 0 17 29 1 0 0 7 26 1 0 0 16 34 1 0 0 15 32 1 0 0 18 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 20 25 1 0 0 26 27 2 0 0 26 28 1 0 0 29 30 2 0 0 29 31 1 0 0 32 33 1 0 0 34 35 1 0 0 M CHG 2 29 1 31 -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 V 31 30 V 32 31 V 33 32 V 34 33 V 35 34 M END > 10-1108 > 476.478 > Not available > Tray 4 (Nico's cpds.) > 1g > 86.6% R enantiomer > 2-benzoyl-1-(3,4-dimethoxy-2-nitrobenzyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid > C26H24N2O7 > GBP $$$$ CDXL12 10 11 0 0 0 0 0 0 0 0999 V2000 -1.2866 -0.0075 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2866 -0.8325 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.5020 -1.0874 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0171 -0.4200 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.5020 0.2475 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8034 -0.3337 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1390 0.4200 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6540 1.0874 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1665 1.0012 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2866 -0.9988 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 3 4 1 0 0 4 5 1 0 0 5 1 2 0 0 4 6 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 5 1 0 0 6 10 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 2 > 0-428 > 137.139 > Not available > Tray 5 > 5g > 7,8-dihydroimidazo[1,5-c]pyrimidin-5(6H)-one > C6H7N3O > GBP > 500 > mg > 90 > 1 > g > 150 $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7145 -1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -1.8527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -2.2652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.8527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.0277 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.6152 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.2069 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 0.6181 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.6181 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 1.4402 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 2.2652 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 7 8 1 0 0 7 9 2 0 0 8 10 1 0 0 10 11 3 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 145.158 > ACR, ALF, APO, SIG (25) > TCI UK: ?33/5g > 5 > Tray 5 > 2g > 614-16-4 > 3-oxo-3-phenylpropanenitrile > 3-oxo-3-phenylpropanenitrile > C9H7NO > GBP $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -2.1445 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4276 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7133 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7133 -0.4124 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7156 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7156 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4301 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1445 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1445 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4301 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 1 0 0 3 5 2 0 0 4 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 6 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 147.174 > SIG (4) > Sigma: ?107/10g > 8 > Tray 5 > 2g > 2210-24-4 > N-phenylacrylamide > N-phenylacrylamide > C9H9NO > GBP $$$$ CDXL12 11 12 0 0 0 0 0 0 0 0999 V2000 -1.9659 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9659 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2514 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5369 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5369 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2514 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2477 -0.6674 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7326 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2477 0.6674 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.5549 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9659 0.7120 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 8 10 1 0 0 10 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 0-472 > 147.177 > SIG, MAT (15) > Sigma: ?5/1g for dihydrochloride > 3 > Tray 5 > 2g > 5993-91-9 > (1H-benzo[d]imidazol-2-yl)methanamine > C8H9N3 > GBP $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.0021 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.2354 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -0.8200 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 2 0 0 7 9 1 0 0 8 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 7-105 > 155.582 > FLR (6) > Fluorochem: ?56/2g; ?196/10g > 15 > Tray 5 > 219g > 698-16-8 > alpha-Chlorobenzaldoxime > (E)-N-hydroxybenzimidoyl chloride > C7H6ClNO > GBP $$$$ CDXL12 12 13 0 0 0 0 0 0 0 0999 V2000 -1.7849 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7849 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 -1.2354 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0730 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0730 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.4146 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 1.2354 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 5 1 0 0 9 11 1 0 0 11 12 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 2 > 0-459 > 158.157 > MB, ACR, APO, FLR, ATL (30) > CC03504 > Atlantic Res: ?67/1g /// Acros : ?86/1g /// Apollo: ?88/1g > 60 > Tray 5 > 28g > 1593-08-4 > quinoxaline-2-carbaldehyde > C9H6N2O > GBP > 1 > g > 60 > 2.5 > g > 125 $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 0.8250 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 2.1434 1.2375 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 7 1 0 0 2 7 2 0 0 8 9 1 0 0 1 8 3 0 0 7 10 1 0 0 5 11 1 0 0 3 12 1 0 0 M CHG 2 8 1 9 -1 M END > 2 > 7-137 > 161.2 > SIG (2) > Sigma: ?54/1g; ?215/5g > 40 > Tray 5 > 30g (+28g impure) > 2904-57-6 > 2,4,6-trimethylbenzonitrile N-oxide > C10H11NO > GBP > 1 > g > 45 > 2.5 > g > 105 > 5 > g > 185 $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0012 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7157 0.0007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7157 0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7156 -0.0007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7156 0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4301 1.2368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1445 0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1445 -0.0007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4301 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4301 -0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4301 -1.2368 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1445 0.0007 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 2 10 1 0 0 1 4 1 0 0 4 5 2 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 4 9 1 0 0 10 11 2 0 0 10 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > expt 18 > 162.185 > ACR, ALF, SIG (9) > TCI UK: ?30/5g /// Sigma: ?10/5g /// Acros: ?14/10g > 2 > Tray 5 > 2g > 1199-77-5 > alpha-Methylcinnamic Acid > (E)-2-methyl-3-phenylacrylic acid > C10H10O2 > GBP $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -1.4288 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4288 1.8562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.0313 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 1.0313 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -1.4437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -1.8562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.4437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 1 3 1 0 0 2 4 1 0 0 4 5 1 0 0 5 6 2 0 0 5 7 1 0 0 2 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 8 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > F313 > 175.227 > Not available > Tray 5 > 1.5g > (Z)-N-(1-phenylprop-1-en-1-yl)acetamide > C11H13NO > GBP $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8578 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8578 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.4126 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8578 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 10 1 0 0 1 4 1 0 0 4 5 2 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 4 9 1 0 0 10 11 2 0 0 10 12 1 0 0 12 13 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 M END > 177.2 > Not available > Tray 5 > 2g > (E)-methyl styrylcarbamate > C10H11NO2 > GBP $$$$ CDXL12 10 8 0 0 0 0 0 0 0 0999 V2000 -1.6625 0.0730 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6625 -0.7520 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.8778 -1.0069 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3929 -0.3395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8778 0.3280 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.4292 -0.3395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8403 0.3725 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6625 0.3725 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.2714 -1.3321 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.1425 1.3321 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 1 2 0 0 4 6 1 0 0 6 7 1 0 0 7 8 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 0-428A > 184.067 > SIG, MAT (15) > ?5-15 / 1g > 5 > Tray 5 > 10g > Histamine dihydrochloride > 2-(1H-imidazol-4-yl)ethanamine dihydrochloride > C5H11Cl2N3 > GBP $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -1.0716 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3573 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0716 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7861 0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0716 -0.4126 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2150 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2150 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2150 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7861 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 4 6 2 0 0 5 7 1 0 0 7 8 1 0 0 1 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 191.226 > Not available > Tray 5 > 2.45g > (E)-ethyl styrylcarbamate > C11H13NO2 > GBP $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3573 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2151 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2151 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5006 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7862 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2151 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2151 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5006 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7862 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 11 1 0 0 1 5 1 0 0 5 6 2 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 5 10 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 11 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 206.282 > MB, APO, ACR, ALF, SIG (20) > NRB02401 > TCI UK: ?48/5g > 7 > Tray 5 > 100g > (1E,3E)-1,4-diphenylbuta-1,3-diene > C16H14 > GBP > 1 > g > 20 > 5 > g > 45 > 10 > g > 75 $$$$ CDXL12 15 14 0 0 0 0 0 0 0 0999 V2000 0.0000 0.3246 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.0879 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 1.4289 0.3246 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.9128 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -1.3254 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -0.0879 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.7399 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1291 1.3254 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.0879 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 0.3246 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -0.0879 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -0.9128 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -1.3254 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.9128 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.5004 0.0000 Cl 0 5 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 2 4 1 0 0 4 5 1 0 0 3 6 1 0 0 2 7 1 0 0 7 8 1 0 0 1 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 M CHG 2 2 1 15 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 9 V 10 10 V 11 11 V 12 12 V 13 13 V 14 14 V 15 8 M END > 227.773 > ACR, ALF, SIG, (10) > TCI UK: ?10/25g > 1 > Tray 5 > 4g > 56-37-1 > N-benzyl-N,N-diethylethanaminium chloride > C13H22ClN > GBP $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -2.0988 0.3320 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0988 -0.4930 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3844 -0.9055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6699 -0.4930 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6699 0.3320 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3844 0.7445 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0421 0.7430 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 0.7958 0.4075 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3478 1.0205 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9353 1.7351 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1283 1.5635 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8494 2.5526 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6004 2.2183 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0129 0.5374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0988 1.3550 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3844 -1.7276 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3844 -2.5526 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 7 1 0 0 10 12 1 0 0 10 13 1 0 0 9 14 1 0 0 9 15 1 0 0 3 16 1 0 0 16 17 3 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > 96700 > 229.083 > APO, FLR, SIG (6) > Sigma: ?57/1g; ?230/5g > 45 > Tray 5 > 12g > 214360-46-0 > 3-Cyanophenylboronic acid pinacol ester > 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile > C13H16BNO2 > GBP > 500 > mg > 30 > 1 > g > 50 $$$$ CDXL12 16 15 0 0 0 0 0 0 0 0999 V2000 -1.0704 -0.2056 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 -0.2056 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0730 -0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0704 0.6195 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3559 1.0320 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7850 1.0320 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7850 1.8571 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7875 -0.6195 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5020 -0.2070 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7875 -1.4445 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0730 -1.8571 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7875 -0.2056 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5020 -0.6181 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7875 0.6194 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0730 1.0320 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 13 1 0 0 1 9 1 0 0 1 5 1 0 0 5 6 2 0 0 5 7 1 0 0 7 8 1 0 0 9 10 2 0 0 9 11 1 0 0 11 12 1 0 0 13 14 2 0 0 13 15 1 0 0 15 16 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 232.23 > Not available > Tray 5 > 3ml > trimethyl butane-1,1,4-tricarboxylate > C10H16O6 > GBP $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -3.2103 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2103 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4958 -1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7813 -1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7813 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4958 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 0.2049 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 -1.4424 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3549 0.2049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0669 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -1.0284 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7814 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4958 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2103 0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2103 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4958 1.4438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7814 1.0313 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 4 8 1 0 0 7 9 1 0 0 9 10 1 0 0 10 11 2 0 0 9 12 2 0 0 11 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 13 18 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 M END > 0-418 > 238.284 > Tray 5 > 20g > N-(2-aminophenyl)cinnamamide > C15H14N2O > GBP $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.8236 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 0.8236 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.6471 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -2.4721 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -2.0596 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -2.0596 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.6471 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 2.4721 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 1 8 1 0 0 3 9 1 0 0 6 13 1 0 0 9 10 1 0 0 9 11 1 0 0 9 12 1 0 0 13 14 3 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 0-439 > 240.009 > MB, ACR, APO, MAT (5) > SEW01637 > Acros: ?79/1g, ?170/5g /// Fluorochem ?90/1g /// Apollo ?90/1g > 70 > Tray 5 > 30ml > 2,6-dichloro-4-(trifluoromethyl)benzonitrile > C8H2Cl2F3N > GBP > 500 > mg > 50 > 1 > g > 75 $$$$ Untitled Document CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -1.0717 1.2382 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0717 0.4131 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.0006 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3573 0.4131 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3573 1.2382 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 1.6507 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 2.4730 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 2.8840 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.3548 2.8840 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3573 -1.2341 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3573 -2.0591 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3573 -2.8840 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -2.4716 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -2.4716 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.8216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0716 -1.2341 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 1 1 0 0 6 7 1 0 0 7 8 1 0 0 7 9 2 0 0 3 15 1 0 0 10 11 1 0 0 11 12 1 0 0 11 13 1 0 0 11 14 1 0 0 15 16 2 0 0 10 15 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 M END > 2 > 1-124 // 1-145 > 248.707 > Not available > Tray 5 > 8g > tert-butyl 4-(chlorocarbonyl)piperazine-1-carboxylate > C10H17ClN2O3 > GBP > 500 > mg > 135 > 1 > g > 235 $$$$ CDXL12 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.0000 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8578 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8578 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.8250 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.5395 0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1106 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -1.2376 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8578 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 1 4 1 0 0 3 14 1 0 0 3 10 1 0 0 4 5 2 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 4 9 1 0 0 10 11 2 0 0 10 12 2 0 0 10 13 1 0 0 14 15 2 0 0 14 16 1 0 0 16 17 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 M END > DPC 456(a) > 255.29 > Tray 5 > 200mg > (E)-methyl methylsulfonyl(styryl)carbamate > C11H13NO4S > GBP $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -1.4265 0.6738 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.1512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -0.5637 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.1512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.6738 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 1.0863 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.0849 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -1.3858 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 1.0849 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.6738 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.8375 1.3858 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0154 -0.0382 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 0.2628 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 3 8 1 0 0 1 9 1 0 0 7 10 1 0 0 10 11 2 0 0 10 12 2 0 0 10 13 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 10 M SMT 1 SO2Cl M SBV 1 10 -0.7120 0.4111 M END > 1 > 10-2160 > 259.537 > APO, ALF (4) > Alfa: ?206/1g; Apollo: ?258/1g; ?72/250mg > 180 > Tray 5 > 17g > (3,5-dichlorophenyl)methanesulfonyl chloride > C7H5Cl3O2S > GBP > 500 > mg > 120 > 1 > g > 195 > 2.5 > g > 420 $$$$ CDXL12 19 19 0 0 0 0 0 0 0 0999 V2000 -2.1301 0.4853 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1301 -0.3397 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4156 -0.7522 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7011 -0.3397 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7011 0.4853 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4156 0.8978 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0109 0.8964 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0109 -0.7507 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8359 -0.7506 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.2025 -1.5476 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3809 -2.1310 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0109 1.7185 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7254 2.1310 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7036 2.1310 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4180 1.7185 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7229 0.4853 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0051 -0.2899 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3549 1.0156 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1301 0.7334 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 1 1 0 0 5 7 1 0 0 7 16 1 0 0 7 12 1 0 0 4 8 1 0 0 8 9 2 0 0 8 10 1 0 0 10 11 1 0 0 12 13 2 0 0 12 14 1 0 0 14 15 1 0 0 16 17 2 0 0 16 18 1 0 0 18 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 272.294 > Not available > Tray 5 > 2.5ml > BIOACTIVE: Tyrphostin AG 494 > dimethyl 2-(2-(methoxycarbonyl)cyclohexyl)malonate > C13H20O6 > GBP $$$$ CDXL12 19 18 0 0 0 0 0 0 0 0999 V2000 -0.3560 1.2374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3584 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3584 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0728 -0.4124 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0728 0.8235 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7873 1.2360 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0728 -0.0015 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3583 -0.4140 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 2.0624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3584 2.4749 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0704 2.4749 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7850 2.0624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0728 -1.2374 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3584 -1.6499 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7873 -1.6499 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7873 -2.4749 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0728 1.2374 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 1.7873 0.8249 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0728 2.0624 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 13 1 0 0 2 17 1 0 0 1 9 1 0 0 1 5 1 0 0 5 6 2 0 0 5 7 1 0 0 7 8 1 0 0 9 10 2 0 0 9 11 1 0 0 11 12 1 0 0 13 14 2 0 0 13 15 1 0 0 15 16 1 0 0 17 18 2 0 0 17 19 1 0 0 M CHG 2 17 1 19 -1 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > DPC 456(a) > 277.228 > Not available > Tray 5 > 2ml > trimethyl 2-nitrobutane-1,1,4-tricarboxylate > C10H15NO8 > GBP $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -2.8603 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8603 -0.8279 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -1.2418 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.8279 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7169 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4314 0.0000 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7169 1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.5748 0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.5748 -1.2404 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1458 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8603 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5748 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5748 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8603 1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1458 1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.8249 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -1.6500 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 1 0 0 9 11 2 0 0 1 12 1 0 0 2 13 1 0 0 8 20 1 0 0 10 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 14 19 1 0 0 20 21 3 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > 1 > 0-435 > 280.278 > SIG, TOC (5) > Tocris: ?239/50mg /// Sigma: ?230/25mg > 3500 > Tray 5 > 15g > 133550-35-3 > (Tyrphostin AG 494) > (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylacrylamide > C16H12N2O3 > GBP > 50 > mg > 200 > 100 > mg > 325 > 250 > mg > 550 $$$$ CDXL12 21 24 0 0 0 0 0 0 0 0999 V2000 -2.9137 -0.3922 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9137 -1.2172 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1992 -1.6297 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4847 -1.2172 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4847 -0.3922 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1992 0.0203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7001 -1.4722 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.2152 -0.8047 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7001 -0.1373 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6053 -0.7185 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9409 0.0352 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4559 0.7026 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3645 0.6164 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7903 1.4537 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6080 1.5396 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.1600 0.9265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9137 1.2621 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8274 2.0825 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.0205 2.2541 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8478 1.2815 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4460 -2.2541 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 5 1 0 0 8 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 9 1 0 0 12 14 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 15 1 0 0 13 20 2 0 0 7 21 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 M END > GR378999 > 281.352 > Not available > Tray 5 > 10g > 3-((1H-imidazol-1-yl)methyl)-9-methyl-2,3,9,9a-tetrahydro-1H-carbazol-4(4aH)-one > C17H19N3O > GBP > 250 > mg > 80 > 500 > mg > 140 > 1 > g > 220 $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 -2.8554 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8554 -1.6486 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1409 -2.0611 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -1.6486 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1409 -0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8554 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8554 1.6486 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 2.0611 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 1.6486 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 -0.4111 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2017 -1.7130 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 7 1 0 0 10 13 1 0 0 13 14 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 17 18 1 0 0 18 13 1 0 0 14 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 M END > 2 > 0-452 > 295.847 > SIG, TOC (4) > Sigma: ?155/1g /// Tocris: ?45/250mg > 120 > Tray 5 > 32g > 120447-62-3 > (?)-Vesamicol hydrochloride > 2-(4-phenylpiperidin-1-yl)cyclohexanol hydrochloride > C17H26ClNO > GBP > 250 > mg > 40 > 1 > g > 120 $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 -0.3572 -1.6478 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -2.4728 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -2.8853 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -2.4728 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -1.6478 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -1.2353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.4132 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.1541 -0.1997 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4396 -0.1997 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.4117 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.8242 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 1.6492 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 2.0617 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 1.6492 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 0.8242 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7837 -1.2368 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 2.0603 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 2.8853 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7837 1.6478 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 7 8 2 0 0 7 9 2 0 0 7 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 15 10 1 0 0 5 16 1 0 0 14 17 1 0 0 17 18 2 0 0 17 19 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 0-445 > 304.75 > Not available > Tray 5 > 2g > 4-((2-chlorophenyl)sulfonyl)piperazine-2-carboxylic acid > C11H13ClN2O4S > GBP $$$$ CDXL12 25 25 0 0 0 0 0 0 0 0999 V2000 2.0834 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0834 -0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7978 -0.8265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5124 -0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5124 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7978 0.8237 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.2244 -0.8251 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.3713 -0.8251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6592 -0.4139 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0528 -0.8251 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7649 -0.4139 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.0528 -1.6472 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7649 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4794 0.8237 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1939 0.4111 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.1939 -0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4794 -0.8265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.6204 0.4097 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -4.3348 0.8223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -5.0494 1.2348 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.3348 1.6472 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -5.0494 0.4097 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9059 0.8223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9059 1.6472 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5.0494 0.0000 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 2 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 10 12 2 0 0 11 13 1 0 0 13 14 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 17 11 1 0 0 15 23 1 0 0 18 19 1 0 0 19 20 1 0 0 19 21 1 0 0 19 22 1 0 0 23 24 2 0 0 18 23 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 18 V 19 19 V 20 20 V 21 21 V 22 22 V 23 23 V 24 24 V 25 17 M END > 0-337 > 370.874 > Not available > Tray 5 > 200mg > tert-butyl 4-((3-aminobenzyl)carbamoyl)piperazine-1-carboxylate hydrochloride > C17H27ClN4O3 > GBP $$$$ CDXL12 31 33 0 0 0 0 0 0 0 0999 V2000 -4.9918 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.9918 -1.0299 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.2772 -1.4424 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5627 -1.0299 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5627 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.2772 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.2772 1.0299 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -4.9893 1.4410 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.9893 2.2632 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8506 0.2062 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -2.1387 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1387 -1.0299 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4241 -1.4424 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7096 -1.0299 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7096 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4241 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4241 1.0299 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.2062 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -1.4410 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7146 -1.0299 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4266 -1.4410 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1387 -1.0299 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4266 -2.2632 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8531 -1.4424 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5677 -1.0299 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5677 -0.2048 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.8531 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1387 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.2797 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.9918 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.2797 1.0285 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 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 5 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 16 17 1 0 0 15 18 1 0 0 14 19 1 0 0 19 20 2 0 0 20 21 1 0 0 21 22 1 0 0 21 23 2 0 0 22 24 1 0 0 24 25 1 0 0 25 26 1 0 0 26 27 1 0 0 27 28 1 0 0 28 22 1 0 0 26 29 1 0 0 29 30 1 0 0 29 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 M END > 2 > 1-094 > 479.419 > Not available > Tray 5 > 10g > (E)-1-(4-acetylpiperazin-1-yl)-3-(2,3-dichloro-4-((2-ethoxyphenyl)thio)phenyl)prop-2-en-1-one > C23H24Cl2N2O3S > GBP > 500 > mg > 130 > 1 > g > 225 $$$$ CDXL12 8 8 0 0 0 0 0 0 0 0999 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 0.8236 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 -0.8236 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 4 8 1 0 0 M END > 108.141 > ACR, ALF, SIG (15) > Alfa: ?8/25g; ?13/250g // TCI UK: ?18/1g // Sigma: ?10/50g > 0.5 > Tray 6 > 60g > 95-54-5 > benzene-1,2-diamine > GBP > 10 > g > 10 > 20 > g > 20 $$$$ CDXL12 9 9 0 0 0 0 0 0 0 0999 V2000 -1.4265 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.6202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.0284 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.6188 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 1.0298 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 5 8 1 0 0 8 9 3 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -0.7120 -0.4111 M END > 1-059 > 118.136 > ALF, FLR, SIG (20) > TCI UK: ?35/25g > 1.5 > Tray 6 > 30g > 1885-29-6 > 2-aminobenzonitrile > GBP > 500 > mg > 8 > 2.5 > g > 12 > 10 > g > 16 $$$$ CDXL12 9 9 0 0 0 0 0 0 0 0999 V2000 -1.0705 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 0.6202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -1.0284 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 1.0298 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 2 7 1 0 0 5 8 1 0 0 8 9 3 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -0.7120 -0.4111 M END > COL12/1 > 119.121 > ACR, ALF, SIG (20) > TCI UK: ?20/25g > 1 > Tray 6 > 19g > 767-00-0 > 4-hydroxybenzonitrile > GBP > 1 > g > 5 > 5 > g > 7 $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 0.0021 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -1.2339 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 2 0 0 7 9 1 0 0 2 10 1 0 0 M END > 122.121 > ACR, ALF, APO, SIG (30) > TCI UK: ?11/25g > 1 > Tray 6 > 10g > 123-08-0 > 4-hydroxybenzaldehyde > GBP > 500 > mg > 5 > 2 > g > 5 $$$$ CDXL12 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.0305 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.6195 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.8527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 1.8527 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 3 7 1 0 0 6 8 1 0 0 8 9 1 0 0 M END > 1-296 > 127.184 > Not available > Tray 6 > 4g > (1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methanol > GBP $$$$ CDXL12 9 8 0 0 0 0 0 0 0 0999 V2000 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 1 5 2 0 0 1 6 1 0 0 3 7 2 0 0 8 9 1 0 0 6 8 1 0 0 M END > 130.142 > ACR, ALF, SIG (15) > TCI UK: ?11/25g > 1 > Tray 6 > 10ml > 141-97-9 > ethyl 3-oxobutanoate > GBP $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4265 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 1.2361 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.2346 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.8236 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 4 8 1 0 0 5 9 1 0 0 9 10 3 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -0.7120 -0.4111 M END > 136.126 > MB, ALF, APO, SIG (12) > BTB07341 > Alfa: ?41/5g // Apollo: ?16/25g > 3 > Tray 6 > 4g > 77326-36-4 > 2-amino-6-fluorobenzonitrile > GBP $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -1.7825 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.8236 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 -0.4096 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 8 9 1 0 0 8 10 2 0 0 M END > ?? > 136.148 > ACR, ALF, SIG (10) > TCI UK: ?11/25g > 1 > Tray 6 > 100ml > 122-79-2 > phenyl acetate > GBP $$$$ CDXL12 11 12 0 0 0 0 0 0 0 0999 V2000 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 -0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 5 1 0 0 9 11 1 0 0 M END > 1-311 > 144.173 > ACR, ALF, SIG (10) > TCI UK: ?74/25g // Acros: ?40/25g > 3 > Tray 6 > 65ml > 7251-61-8 > 2-methylquinoxaline > GBP $$$$ CDXL12 11 12 0 0 0 0 0 0 0 0999 V2000 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 -0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 0.8236 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 5 1 0 0 9 11 1 0 0 M END > 0-545 > 145.161 > (1) > Available (1) > Tray 6 > 170mg > 5424-05-5 > quinoxalin-2-amine > GBP $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -2.4944 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4944 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7800 -0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0655 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0655 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7800 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.4125 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4944 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 1 0 0 10 11 2 0 0 M END > 3-40B > 146.189 > Not available > Tray 6 > 15g > (E)-N-(pyridin-3-ylmethylene)prop-2-en-1-amine > GBP > 500 > mg > 70 > 1 > g > 120 > 2.5 > g > 210 $$$$ CDXL12 11 12 0 0 0 0 0 0 0 0999 V2000 -1.7603 0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7603 -0.1003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0458 -0.5128 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3314 -0.1003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3314 0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0458 1.1372 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4533 -0.3553 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.9382 0.3122 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4533 0.9796 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7603 0.3122 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7073 -1.1372 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 8 10 1 0 0 7 11 1 0 0 M END > 8-068 // 7-135 > 148.162 > Not available > Tray 6 > 5g > 1-methyl-1H-benzo[d]imidazol-2-ol > GBP > 500 > mg > 90 > 1 > g > 150 $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0692 1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 -0.2084 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3597 0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3597 1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 2.2637 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 -1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0692 -1.0305 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -2.2637 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 1 0 0 4 5 2 0 0 5 6 1 0 0 6 1 1 0 0 6 7 2 0 0 3 8 1 0 0 8 9 1 0 0 9 10 2 0 0 9 11 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 CO2H M SBV 1 9 -0.7120 0.4111 M END > 3-11 > 153.135 > MAT (7) > Chembridge/Hit2lead: $708/10g // available (6) > 60 > Tray 6 > 3.5g > 45965-36-4 > 2-(4-oxopyridin-1(4H)-yl)acetic acid > GBP > 500 > mg > 40 > 1 > g > 70 $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.8680 0.3998 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8680 -0.4252 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0834 -0.6801 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5984 -0.0127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0834 0.6548 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8293 1.4367 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2237 -0.0127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6348 0.6993 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.6348 -0.7247 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8680 -1.4367 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4569 -0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 1 1 0 0 5 6 2 0 0 4 7 1 0 0 7 8 2 0 0 7 9 1 0 0 9 11 1 0 0 10 11 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 7 8 9 10 11 M SBL 1 1 7 M SMT 1 CO2Et M SBV 1 7 -0.8221 0.0000 M END > 3-112 > 156.179 > MB, ACR, ALF, MAT, SIG (15) > JFD04002 > TCI UK: ?35/25ml > 1.5 > Tray 6 > 40g > 611-10-9 > ethyl 2-oxocyclopentanecarboxylate > GBP $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0705 0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 -0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -0.6195 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 -0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 1.8527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 -0.6180 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 -1.8527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 -1.8527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 1 1 0 0 6 7 1 1 0 4 8 1 1 0 3 9 1 6 0 9 10 1 0 0 9 11 1 0 0 M END > 156.265 > ACR, SIG (12) > TCI UK: ?11/25g > 1 > Tray 6 > 15g > 2216-51-5 > (1R,2S,5R)-2-isopropyl-5-methylcyclohexanol > GBP $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 -0.8200 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 0.4132 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 1.2354 0.0000 Na 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 8 9 2 0 0 8 10 1 0 0 10 11 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 ONa M SBV 1 10 -0.7120 -0.4111 M END > 158.13 > Not available > Tray 6 > 50g > sodium 2-phenylacetate > GBP $$$$ CDXL12 12 13 0 0 0 0 0 0 0 0999 V2000 -2.1409 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1409 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 0.6202 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -1.0298 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7170 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7170 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.6202 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 0.6187 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 1.0298 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 5 1 0 0 9 11 1 0 0 11 12 3 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 12 M SMT 1 CN M SBV 1 12 -0.7120 -0.4111 M END > 0-430 > 161.157 > MB, APO (4) > KM06484 > Apollo: ?75/1g; ?300/5g > 65 > Tray 6 > 2g > 1008-92-0 > 2,3-dihydrobenzo[b][1,4]dioxine-2-carbonitrile > GBP > 250 > mg > 25 > 500 > mg > 40 $$$$ CDXL12 12 13 0 0 0 0 0 0 0 0999 V2000 -2.1409 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1409 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7170 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7170 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 0.4125 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 5 1 0 0 9 11 1 0 0 11 12 1 0 0 M END > 2 > 1-248 > 165.189 > MB, ACR, APO, MAT, SIG (20) > CC01513 > Fluorochem: ?88/1g; ?350/5g // Acros:: ?122/5g // Sigma: ?46/1g > 40 > Tray 6 > 68g > 4442-59-5 > (2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methanamine > GBP > 1 > g > 42 > 5 > g > 115 > 10 > g > 220 $$$$ CDXL12 11 12 0 0 0 0 0 0 0 0999 V2000 -0.9932 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9932 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2788 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4357 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4357 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2788 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2203 -0.6674 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7052 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2203 0.6674 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7052 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7052 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 1 10 1 0 0 2 11 1 0 0 M END > 0-627 // 0-664 > 165.62 > (1) > Available (1) > Tray 6 > 4g > 162100-42-7 > 6-chloro-5-methyl-1H-indole > GBP $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 -1.2799 1.0302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2799 0.2052 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5654 -0.2073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1490 0.2052 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1490 1.0302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5654 1.4427 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9337 -0.0498 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4186 0.6177 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9337 1.2851 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1877 -0.8317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6376 -1.4427 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9919 -1.0026 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.9919 1.4412 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 5 1 0 0 7 10 1 0 0 10 11 1 0 0 10 12 2 0 0 1 13 1 0 0 M END > 0-287 > 177.2 > Not available > Tray 6 > 1g > 1-(5-hydroxyindolin-1-yl)ethanone > GBP $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -0.7132 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7132 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7157 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7157 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4277 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4252 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1372 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4252 -1.6457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1397 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1397 0.4125 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4277 1.6457 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 2 8 1 0 0 8 9 1 0 0 8 10 1 0 0 8 11 1 0 0 7 12 1 0 0 7 13 2 0 0 M END > 0-36 > 177.243 > MB, APO, ATL, MAT, SIG (14) > BTB08864 > Alfa: ?26/10g > 2 > Tray 6 > 1.3g > 56108-12-4 > 4-(tert-butyl)benzamide > GBP $$$$ CDXL12 10 9 0 0 0 0 0 0 0 0999 V2000 -0.9206 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9206 -0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2061 -0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5083 -0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5083 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2061 1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2203 1.2346 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.2061 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6326 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.6326 0.1490 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 3 8 1 0 0 2 9 1 0 0 M END > 3-107 > 178.059 > ACR, ALF, APO (15) (FREEBASE) > Available (1) /// freebase = 7149-75-9 // freebase: Acros: ?28/5g > 5 > Tray 6 > 54g > CP-2039 > 4-chloro-3-methylaniline hydrochloride > GBP > 1 > g > 10 > 5 > g > 25 > 10 > g > 45 $$$$ CDXL12 12 13 0 0 0 0 0 0 0 0999 V2000 -1.6806 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6806 -0.4125 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.8960 -0.6674 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4111 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8960 0.6674 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4111 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8960 -0.6674 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.6806 -0.4125 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.6806 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8960 0.6674 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6419 -1.4493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6419 1.4493 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 1 1 0 0 4 6 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 6 2 0 0 7 11 1 0 0 10 12 1 0 0 M END > 1-139 > 183.595 > Not available > Tray 6 > 1g > 5-(4-chloro-1-methyl-1H-pyrazol-5-yl)oxazole > GBP $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 1.0724 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0724 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7869 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5014 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5014 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7869 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3579 0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3566 0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0711 0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3566 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0711 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7869 -0.4126 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7869 0.4126 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.5014 -0.8250 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 7 8 1 0 0 8 9 2 0 0 8 10 1 0 0 10 11 2 0 0 11 12 1 0 0 1 2 2 0 0 2 3 1 0 0 12 13 2 0 0 12 14 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 M END > 3-113 > 191.183 > ACR, ALF, SIG (10) // MB (10) for trans isomer > Alfa: ?24/5g > 4 > Tray 6 > 11g > 555-59-9 > (Z)-4-oxo-4-(phenylamino)but-2-enoic acid > GBP $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 -1.2539 0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2539 -0.1003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5394 -0.5128 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1751 -0.1003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1751 0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5394 1.1372 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9597 -0.3553 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4446 0.3122 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9597 0.9796 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.2668 0.3122 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6778 -0.3998 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2138 -1.1372 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9658 1.1357 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.6778 0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 8 10 1 0 0 10 11 1 0 0 7 12 1 0 0 1 13 1 0 0 13 14 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 14 M SMT 1 ^OMe M SBV 1 14 0.7120 -0.4111 M END > 1 > 7-173 > 192.214 > (6) > Available (6) > 190 > Tray 6 > 84g > (5-methoxy-1-methyl-1H-benzo[d]imidazol-2-yl)methanol > GBP > 1 > g > 190 > 5 > g > 800 > 10 > g > 1280 $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -1.4265 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 1.2339 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -0.4132 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.2339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 0.4118 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.4132 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 0.7145 -1.2354 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -0.0021 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 2 8 1 0 0 5 9 1 0 0 9 10 1 0 0 10 11 3 0 0 4 12 1 0 0 12 13 2 0 0 12 14 1 0 0 M CHG 2 12 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 CN M SBV 1 10 -0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 12 13 14 M SBL 2 1 12 M SMT 2 NO2 M SBV 2 12 -0.7120 0.4111 M END > 1-099 > 198.126 > Not available > Tray 6 > 3g > 2-(4,5-difluoro-2-nitrophenyl)acetonitrile > GBP $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 -0.8229 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -1.6464 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 0.8243 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 0.4132 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 4 8 1 0 0 3 9 1 0 0 1 10 1 0 0 7 11 1 0 0 7 12 2 0 0 M END > 1-061 > 209.457 > SIG, ACR (8) > TCI UK: ?53/5g // Acros: ?122/10g // Sigma: ?68/5g > 10 > Tray 6 > 52g > 56961-75-2 > CP-2037 > 2,3,5-trichlorobenzaldehyde > GBP > 1 > g > 15 > 5 > g > 50 $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 -0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 -0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 0.8236 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -1.2361 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 1.2346 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 4 9 1 0 0 3 10 1 0 0 1 11 1 0 0 M END > 2 > 3-108 > 211.473 > (1) > Available (1) > 250 > Tray 6 > 30g (+28g impure) > CP-2042 > (2,3,5-trichlorophenyl)methanol > GBP > 500 > mg > 160 > 1 > g > 250 > 5 > g > 990 $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -0.8200 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.2339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 2 0 0 7 9 1 0 0 9 10 1 0 0 4 11 1 0 0 M END > 213.071 > (3) > Available (3) > Tray 6 > ON SILICA > 51012-65-8 > 2-bromo-1-(o-tolyl)ethanone > GBP $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.6195 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.8527 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -1.0291 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.4416 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 1.8527 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 3 8 1 0 0 2 9 1 0 0 6 10 1 0 0 10 11 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OMe M SBV 1 10 0.0000 -0.8221 M END > 1-211 > 216.075 > KO, MAT (2) > NC-0740 > Available (2) KO > Tray 6 > 3g > 2-bromo-5-methoxy-4-methylaniline > GBP $$$$ CDXL12 15 14 0 0 0 0 0 0 0 0999 V2000 -0.3634 0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3510 0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0655 0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7800 0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4944 0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2089 0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.9234 0.2048 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0754 0.6159 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.4994 0.6159 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.2114 0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.9234 0.6159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.9234 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2114 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7874 0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7874 -0.6173 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 7 1 0 0 1 8 1 0 0 8 14 1 0 0 9 10 1 0 0 10 11 1 0 0 10 12 1 0 0 10 13 1 0 0 14 15 2 0 0 9 14 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 8 9 10 11 12 13 14 15 M SBL 1 1 7 M SMT 1 ^NHBoc M SBV 1 7 0.7120 -0.4111 M END > 0-621 > 216.32 > ACR, ALF, SIG (15) > TCI UK: ?47/1g // Sigma: ?30/1g (HCl salt) > 25 > Tray 6 > 17g (IMPURE) > 51857-17-1 > May be able to purify by treatment with HCl > tert-butyl (6-aminohexyl)carbamate > GBP $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -1.0113 0.3276 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0113 -0.4974 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2969 -0.9099 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4176 -0.4974 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4176 0.3276 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2969 0.7401 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1296 0.7386 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8833 0.4031 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4353 1.0162 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.0228 1.7306 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2158 1.5591 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1296 -0.9085 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8416 -0.4974 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7233 -0.9085 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -2.4353 -0.4974 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7233 -1.7306 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 7 1 0 0 4 12 1 0 0 12 13 1 0 0 2 14 1 0 0 14 15 2 0 0 14 16 1 0 0 M CHG 2 14 1 16 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 13 M SMT 1 OMe M SBV 1 13 -0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 14 15 16 M SBL 2 1 15 M SMT 2 ^NO2 M SBV 2 15 0.7120 0.4111 M END > 0-314 > 220.182 > Not available > Tray 6 > 2.7g > 5-(2-methoxy-4-nitrophenyl)oxazole > GBP $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -2.4944 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4944 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7800 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0655 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0655 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7800 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2064 -1.2339 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.0021 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 0.0021 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4944 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2064 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2064 0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4944 1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 2 7 1 0 0 5 8 1 0 0 8 9 1 0 0 9 15 1 0 0 10 11 1 0 0 11 12 1 0 0 11 13 1 0 0 11 14 1 0 0 15 16 2 0 0 10 15 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 9 10 11 12 13 14 15 16 M SBL 1 1 9 M SMT 1 NHBoc M SBV 1 9 -0.7120 0.4111 M END > 0-335 > 222.284 > MB, APO, ACR, SIG (20) > DP01340 > Sigma: ?25/1g // Acros: ?25/1g > 20 > Tray 6 > 10g > 94838-55-8 > tert-butyl 4-aminobenzylcarbamate > GBP > 250 > mg > 15 > 1 > g > 25 > 2.5 > 58 $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -2.1409 1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1409 0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.2084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.2084 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7170 0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7170 1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -1.0305 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0179 -0.9190 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 -0.6180 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.8400 0.5050 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 5 1 0 0 3 11 1 0 0 11 12 1 0 0 8 13 1 0 0 13 14 1 0 0 13 15 1 0 0 13 16 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 13 14 15 16 M SBL 1 1 14 M SMT 1 CF3 M SBV 1 14 -0.7120 0.4111 M END > 0-607 // 0-302 > 227.183 > Available (1) > Tray 6 > 58g (CRUDE) > 8-methoxy-2-(trifluoromethyl)quinoline > GBP $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 0.4125 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 2 4 1 0 0 4 5 1 0 0 5 6 2 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 4 9 2 0 0 7 10 1 0 0 1 11 1 0 0 M END > 233.49 > TCI UK: ?36/25g > 1.5 > Tray 6 > 10g > 536-38-9 > 2-bromo-1-(4-chlorophenyl)ethanone > GBP $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -0.3572 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0692 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 1.6443 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7812 2.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4932 1.6443 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4932 0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7812 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 -0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 -1.6443 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -2.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3548 -1.6443 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3548 -0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7812 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7812 1.6457 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4932 0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 4 5 2 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 4 9 1 0 0 1 4 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 1 10 1 0 0 3 16 1 0 0 16 17 2 0 0 16 18 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 4 5 6 7 8 9 M SBL 1 1 9 M SMT 1 ^Ph M SBV 1 9 0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 10 11 12 13 14 15 M SBL 2 1 16 M SMT 2 Ph M SBV 2 16 0.0000 0.8221 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 3 16 17 18 M SBL 3 1 17 M SMT 3 CO2H M SBV 3 17 -0.7120 -0.4111 M END > 3-114 > 238.281 > SIG (4) > Available (4) // Sigma: ?47/5mg > 50 > Tray 6 > 15g > 7498-88-6 > 4,4-diphenylbut-3-enoic acid > GBP > 500 > mg > 35 > 1 > g > 50 > 2.5 > g > 105 $$$$ CDXL12 18 19 0 0 0 0 0 0 0 0999 V2000 -1.7825 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -1.0284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 -1.4409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 -1.0284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 0.2091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.2077 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 -1.4395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4944 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2064 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2064 1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4944 1.4409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4944 0.2077 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -2.4944 1.0298 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.2064 -0.2034 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 4 9 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 8 10 1 0 0 1 16 1 0 0 16 17 2 0 0 16 18 1 0 0 M CHG 2 16 1 18 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 10 11 12 13 14 15 M SBL 1 1 16 M SMT 1 Ph M SBV 1 16 -0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 16 17 18 M SBL 2 1 17 M SMT 2 ^NO2 M SBV 2 17 0.7120 -0.4111 M END > 0-397 > 243.258 > Not available > Tray 6 > 2g > 2-(benzyloxy)-1-methyl-4-nitrobenzene > GBP $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 -1.2799 1.0302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2799 0.2052 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5654 -0.2073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1490 0.2052 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1490 1.0302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5654 1.4427 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9337 -0.0498 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4186 0.6177 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9337 1.2851 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9919 1.4412 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.9919 -0.2059 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.6376 -1.4427 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1877 -0.8317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9919 -1.0026 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 5 1 0 0 1 10 1 0 0 2 11 1 0 0 12 13 2 0 0 13 14 1 0 0 7 13 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 15 M SMT 1 Ac M SBV 1 15 -0.2541 0.7819 M END > 2 > 3-52 > 256.096 > Not available > Tray 6 > 8g > CP-2062 > 1-(6-bromo-5-hydroxyindolin-1-yl)ethanone > GBP > 500 > mg > 135 > 1 > g > 235 $$$$ CDXL12 17 17 0 0 0 0 0 0 0 0999 V2000 -2.4944 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4944 -1.0284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7800 -1.4409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0655 -1.0284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0655 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7800 0.2091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7800 -2.2630 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -3.2064 -1.4395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 0.2077 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 -0.2034 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.2064 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4944 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 1.0298 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 2.2630 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 1.4409 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 3 7 1 0 0 2 8 1 0 0 5 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 14 1 0 0 13 14 1 0 0 11 15 1 0 0 15 17 1 0 0 16 17 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 12 M SMT 1 OEt M SBV 1 12 -0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 15 16 17 M SBL 2 1 15 M SMT 2 OEt M SBV 2 15 0.0000 -0.8221 M END > 1 > 3-115 > 257.756 > Not available > Tray 6 > 56g > CP-1210 > 3-chloro-N-(2,2-diethoxyethyl)-4-methylaniline > GBP > 1 > g > 180 > 5 > g > 750 > 10 > g > 1225 $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -1.0271 -0.1098 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0271 -0.9348 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2425 -1.1897 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2425 -0.5223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2425 0.1451 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0271 -0.2674 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0271 0.5576 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2425 0.8126 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.6922 0.3734 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6922 1.0409 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4433 0.7065 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1084 1.1897 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 2.5292 -0.1111 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4433 0.0391 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1084 0.5223 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.5292 -0.7786 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 1 1 0 0 4 6 1 0 0 6 7 1 0 0 7 8 1 0 0 8 5 1 0 0 1 9 1 1 0 7 10 1 1 0 10 11 1 0 0 11 12 1 0 0 11 13 2 0 0 9 14 1 0 0 14 15 2 0 0 14 16 1 0 0 M END > 1-271 // 1-128 > 271.052 > Not available > Tray 6 > 3.5g (PURITY?) > (2S,6R)-hexahydrofuro[3,2-b]furan-2,6-diyl dicarbonochloridate > GBP $$$$ CDXL12 23 23 0 0 0 0 0 0 0 0999 V2000 -0.7144 0.7488 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7144 -0.0761 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.4887 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 -0.0761 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 0.7488 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 1.1612 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0043 2.1182 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6980 2.5511 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7303 2.5102 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4326 2.0774 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1586 2.4693 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.4887 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -1.3136 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -0.4887 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 -0.0761 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8578 -0.4887 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 -1.7262 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7144 -2.5511 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 -0.0761 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8578 -0.4887 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1433 0.7488 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -1.3136 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1433 0.7488 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 7 8 2 0 0 7 9 1 0 0 9 10 1 0 0 10 11 1 0 0 6 7 1 0 0 4 12 1 0 0 3 13 1 0 0 2 14 1 0 0 12 15 1 0 0 15 16 1 0 0 13 17 1 0 0 17 18 1 0 0 14 19 1 0 0 19 20 1 0 0 19 21 2 0 0 17 22 2 0 0 15 23 2 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 V 20 19 V 21 20 V 22 21 V 23 22 M END > 3-116 > 324.283 > (1) > Available (1) > Tray 6 > 15g > 5-(ethoxycarbonyl)benzene-1,2,3-triyl triacetate > GBP $$$$ CDXL12 27 29 0 0 0 0 0 0 0 0999 V2000 -3.4625 0.6582 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -3.4625 -0.1668 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7480 -0.5793 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.0336 -0.1668 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0336 0.6582 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7480 1.0707 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.1745 1.0692 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.1745 1.8914 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7480 -1.4015 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.4600 -1.8125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.1745 -0.5779 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.7480 1.8928 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.2490 -0.4218 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7640 0.2457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2490 0.9131 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0581 0.2457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4692 -0.4663 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2913 -0.4663 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7038 -1.1808 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5288 -1.1808 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9413 -0.4663 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5288 0.2481 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7038 0.2481 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.7634 -0.4663 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 4.1745 0.2457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9399 -1.8928 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.7620 -1.8928 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 1 7 1 0 0 7 8 1 0 0 3 9 1 0 0 9 10 1 0 0 2 11 2 0 0 6 12 2 0 0 4 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 5 1 0 0 14 16 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 21 22 1 0 0 22 23 2 0 0 23 18 1 0 0 21 24 1 0 0 24 25 1 0 0 20 26 1 0 0 26 27 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 24 25 M SBL 1 1 26 M SMT 1 OMe M SBV 1 26 -0.8221 0.0000 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 26 27 M SBL 2 1 28 M SMT 2 OMe M SBV 2 28 -0.4111 0.7120 M END > 2 > 0-620b > 372.418 > Not available > Tray 6 > 12g > CP-1204 > (E)-8-(3,4-dimethoxystyryl)-1,3-diethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione > GBP > 500 > mg > 130 > 1 > g > 210 $$$$ CDXL12 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 0.8236 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 4 8 1 0 0 1 9 1 0 0 M END > 1-324 > 123.152 > APO, ACR, SIG (10) > TCI UK: ?22/25g > 1 > Tray 7 > (WET) > 2835-95-2 > 5-amino-2-methylphenol > GBP $$$$ CDXL12 9 10 0 0 0 0 0 0 0 0999 V2000 -1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2695 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4849 -0.6674 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4849 0.6674 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4849 -0.6674 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.2695 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4849 0.6674 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 1 1 0 0 4 6 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 4 1 0 0 M END > 10-1140 > 132.115 > Not available > Tray 7 > 50mg > 1,4,6,9-tetraoxaspiro[4.4]nonane > GBP $$$$ CDXL12 9 7 0 0 0 0 0 0 0 0999 V2000 -1.3061 0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5916 0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1204 0.2063 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.3061 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5941 -1.0284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5941 -1.8505 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5916 1.4395 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3036 1.8505 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3061 0.3724 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 1 4 1 0 0 4 5 2 0 0 5 6 1 0 0 2 7 1 0 0 7 8 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 6 M SMT 1 OMe M SBV 1 6 0.0000 -0.8221 M END > 3-126 > 149.619 > Not available > Tray 7 > 2.8g > (E)-methyl pent-3-enimidate hydrochloride > GBP $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0692 1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 -0.2084 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3597 0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3597 1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 2.2637 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 -1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0692 -1.0305 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -2.2637 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 1 0 0 4 5 2 0 0 5 6 1 0 0 6 1 1 0 0 6 7 2 0 0 3 8 1 0 0 8 9 1 0 0 9 10 2 0 0 9 11 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 CO2H M SBV 1 9 -0.7120 0.4111 M END > 3-11 > 153.135 > Chembridge/Hit2lead: $708/10g // available (6) > 60 > Tray 7 > 12.5g > 45965-36-4 > 2-(4-oxopyridin-1(4H)-yl)acetic acid > GBP > 500 > mg > 40 > 1 > g > 70 $$$$ CDXL12 12 13 0 0 0 0 0 0 0 0999 V2000 -1.7233 -0.0828 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7233 -0.9078 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0088 -1.3203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2944 -0.9078 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2944 -0.0828 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0088 0.3297 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4176 -1.3189 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 0.4176 0.3283 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1713 -0.0073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7233 0.6058 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.3108 1.3203 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5038 1.1488 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 5 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 8 1 0 0 M END > 1 > 1-137 > 163.148 > Not available > Tray 7 > 7g > 5-(2-fluorophenyl)oxazole > GBP > 500 > mg > 135 > 1 > g > 235 $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 -1.2339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 0.4132 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 0.0021 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1.7825 0.4132 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 1 8 1 0 0 8 9 2 0 0 8 10 1 0 0 5 11 1 0 0 11 12 1 0 0 M CHG 2 8 1 10 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 ^NO2 M SBV 1 8 0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 OMe M SBV 2 11 -0.7120 -0.4111 M END > 1-068 > 167.162 > APO, FLR, SIG (10) > TCI UK: ?22/25g > 1 > Tray 7 > 26g > 13120-77-9 > 2-methoxy-1-methyl-4-nitrobenzene > GBP $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -0.7132 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7132 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7157 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7157 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4277 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1397 0.4125 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4277 1.6457 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4252 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1372 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4252 -1.6457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1397 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 7 9 2 0 0 2 10 1 0 0 10 11 1 0 0 10 12 1 0 0 10 13 1 0 0 M END > 0-36 > 177.243 > Sigma: ?47/250mg // Alfa: ?26/10g > Tray 7 > 2g > 56108-12-4 > 4-(tert-butyl)benzamide > GBP $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 0.4125 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 1.6457 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -0.8236 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.8236 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -2.1385 -0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -1.6457 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 7 9 2 0 0 4 10 1 0 0 10 11 1 0 0 2 12 1 0 0 12 13 2 0 0 12 14 1 0 0 M CHG 2 12 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OMe M SBV 1 10 -0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 12 13 14 M SBL 2 1 12 M SMT 2 ^NO2 M SBV 2 12 0.7120 0.4111 M END > 1-087 // 1-487 > 181.145 > SIG (3) > Sigma: ?29/1g; ?100/5g > 20 > Tray 7 > 10g > 136507-15-8 > 2-methoxy-4-nitrobenzaldehyde > GBP > 500 > mg > 15 > 1 > g > 25 > 2.5 > g > 50 $$$$ CDXL12 12 10 0 0 0 0 0 0 0 0999 V2000 1.7246 -0.2898 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0101 0.1227 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2956 -0.2898 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3121 1.1148 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5051 0.9432 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4189 0.1227 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1725 -0.2128 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7246 0.4003 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.2375 -1.1148 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 -0.4125 -1.1148 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 0.4125 -1.1148 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 1.2375 -1.1148 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 2 3 1 0 0 1 2 1 0 0 4 5 2 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 4 8 1 0 0 3 6 1 0 0 9 10 1 0 0 11 12 1 0 0 M END > 184.067 > Acros: ?25/10g > 2 > Tray 7 > 10g > 56-92-8 > Histamine dihydrochloride > 2-(1H-imidazol-4-yl)ethanamine dihydrochloride > GBP $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -1.1611 0.8403 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4466 1.2528 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4466 2.0749 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2654 0.8417 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2654 0.0196 0.0000 B 0 0 0 0 0 0 0 2 0 0 0 0 -0.4021 -0.4653 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1471 -1.2499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6779 -1.2499 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9328 -0.4653 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.1611 -1.9151 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6779 -2.0749 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6304 -1.9151 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0664 -2.0468 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 2 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 5 1 0 0 8 10 1 0 0 8 11 1 0 0 7 12 1 0 0 7 13 1 0 0 M END > 7-116 > 186.056 > ACR, ALF, APO, SIG (15) > TCI UK: ?30/5g /// Sigma: ?31/5ml // Apollo: ?95/100g (min quant) > 3 > Tray 7 > 63g > 61676-62-8 > 2-isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane > GBP > 1 > g > 10 > 5 > g > 15 $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 -1.8680 0.7558 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8680 -0.0692 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0834 -0.3241 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5984 0.3433 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0834 1.0108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8293 1.7927 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.8293 -1.1060 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2237 0.3433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6348 -0.3687 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2237 -1.0807 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6348 -1.7927 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4569 -1.7927 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8680 -1.0807 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4569 -0.3687 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 1 1 0 0 5 6 2 0 0 3 7 2 0 0 4 8 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 9 14 1 0 0 8 9 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 9 10 11 12 13 14 M SBL 1 1 15 M SMT 1 Ph M SBV 1 15 -0.4111 0.7120 M END > 3-110 > 187.195 > MB, ACR, APO, SIG (30) > S01402 > TCI UK: ?29/5g // Acros: ?13/1g // MP Biomedical: $30/1g // Apollo: ?22/5g > 4 > Tray 7 > 1.5g > 1631-26-1 > 1-benzyl-1H-pyrrole-2,5-dione > GBP $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7145 1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.4096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.0029 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.6471 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 2.4693 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 -1.2361 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -2.0582 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -2.4693 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 1 1 0 0 6 7 1 0 0 3 8 1 0 0 8 9 2 0 0 8 10 1 0 0 10 11 1 0 0 11 12 1 0 0 M END > 1-024 > 189.682 > (3) > chembridge/Hit2lead: $181/5g; $304/10g > Tray 7 > 7g > 349090-42-2 > 3-chloro-1-(4-methylpiperidin-1-yl)propan-1-one > GBP > 500 > mg > 40 > 1 > g > 65 $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4265 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.2339 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 4 8 1 0 0 8 9 1 0 0 8 10 1 0 0 M END > 3-075 > 199.088 > TCI UK: ?49/5g; ?174/25g // Alfa: ?38/5g; ?150/25g > 7 > Tray 7 > 1g (IMPURE?) > 7073-94-1 > 1-bromo-2-isopropylbenzene > GBP $$$$ CDXL12 15 16 0 0 0 0 0 0 0 0999 V2000 -2.8529 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8529 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7095 -1.2354 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0050 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0050 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7095 0.4146 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7170 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7170 1.2354 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 0.0021 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8529 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 5 1 0 0 9 11 1 0 0 11 12 2 0 0 11 13 1 0 0 13 15 1 0 0 14 15 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 11 12 13 14 15 M SBL 1 1 12 M SMT 1 CO2Et M SBV 1 12 -0.7120 -0.4111 M END > 1-351 > 208.211 > SIG (6) > Sigma: ?37/5g; ?128/25g > 6 > Tray 7 > 121g > 4739-94-0 > ethyl 2,3-dihydrobenzo[b][1,4]dioxine-2-carboxylate > GBP > 5 > g > 35 > 10 > g > 60 $$$$ CDXL12 13 13 0 0 0 0 0 0 0 0999 V2000 -1.4265 0.6738 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.1512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -0.5637 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.1512 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.6738 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 1.0863 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.0849 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -0.5622 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -1.3858 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.6738 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.8375 1.3858 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0154 -0.0382 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 0.2628 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 2 8 1 0 0 3 9 1 0 0 7 10 1 0 0 10 11 2 0 0 10 12 2 0 0 10 13 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 10 M SMT 1 SO2Me M SBV 1 10 -0.7120 0.4111 M END > 1 > 0-601 > 219.688 > Available (12) > 100 > Tray 7 > 65g > N-(3-chloro-4-methylphenyl)methanesulfonamide > GBP > 1 > g > 100 > 5 > g > 360 > 10 > g > 595 $$$$ CDXL12 17 19 0 0 0 0 0 0 0 0999 V2000 -2.0841 1.2865 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0841 0.4615 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3696 0.0490 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6551 0.4615 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6551 1.2865 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3696 1.6990 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1295 0.2066 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6144 0.8740 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1295 1.5415 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3835 -0.5753 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7961 1.6976 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.1877 -0.7462 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4418 -1.5281 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2459 -1.6990 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7961 -1.0881 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5420 -0.3062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7378 -0.1353 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 7 10 1 0 0 1 11 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 12 17 1 0 0 10 12 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 12 13 14 15 16 17 M SBL 1 1 19 M SMT 1 Ph M SBV 1 19 -0.8042 0.1709 M END > 0-436 > 222.285 > MB, ACR > MO00835 > Acros: ?65/1g; ?245/10g > 50 > Tray 7 > 1.7g > 26807-73-8 > 1-benzyl-1H-indol-5-amine > GBP > 50 > mg > 10 > 100 > mg > 15 $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 0.4132 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 2 0 0 7 9 1 0 0 9 10 1 0 0 2 11 1 0 0 M END > 3-26 > 233.49 > Acros: ?18/25g; ?61/100g > 1 > Tray 7 > 10g > 536-38-9 > 2-bromo-1-(4-chlorophenyl)ethanone > GBP $$$$ CDXL12 18 20 0 0 0 0 0 0 0 0999 V2000 -2.1434 -0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1434 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -1.6486 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.6486 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -1.6486 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1434 -0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.6486 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 10 1 0 0 10 5 1 0 0 8 11 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 9 1 0 0 10 15 1 0 0 15 16 1 0 0 15 17 1 0 0 15 18 1 0 0 M END > 3-111 > 237.339 > Not available > Tray 7 > 35g (CRUDE) > 9-(tert-butyl)-9,10-dihydroacridine > GBP $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -2.8529 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8529 -0.8271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -1.2396 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -0.8271 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 0.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5649 0.4089 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.5649 -1.2382 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.4089 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 0.4089 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4240 -0.0021 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 1.2311 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1360 0.4089 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8504 -0.0036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5649 0.4089 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5649 1.2339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8504 1.6464 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1360 1.2339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.6464 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 2 8 1 0 0 5 9 1 0 0 9 10 2 0 0 10 11 1 0 0 11 12 1 0 0 11 13 2 0 0 12 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 14 1 0 0 10 20 1 0 0 20 21 3 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 21 M SMT 1 CN M SBV 1 21 0.0000 0.8221 M END > 1 > 0-435 > 280.278 > Tocris: ?239/50mg /// Sigma: ?230/25mg > 3500 > Tray 7 > 12g > 133550-35-3 > (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylacrylamide > GBP > 50 > mg > 200 > 100 > mg > 325 > 250 > mg > 550 $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 1.4215 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4215 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1360 -0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8504 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8504 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1360 0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1360 1.6464 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8480 2.0575 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4240 2.0575 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.5624 0.8229 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7095 -0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7095 -1.6464 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0025 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.8243 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8504 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5624 -0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5624 -1.6464 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8504 -2.0575 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -1.6464 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 7 8 1 0 0 7 9 2 0 0 5 10 1 0 0 2 11 1 0 0 11 12 1 0 0 11 13 1 0 0 13 14 1 0 0 14 15 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 16 21 1 0 0 15 16 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 16 17 18 19 20 21 M SBL 1 1 22 M SMT 1 ^Ph M SBV 1 22 0.7120 0.4111 M END > 286.326 > Not available > Tray 7 > 3g > 5-(2-(benzylamino)-1-hydroxyethyl)-2-hydroxybenzamide > GBP $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 -1.4265 -0.2216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -1.0466 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -1.4591 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -1.0466 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.2216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.1909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.1895 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.4576 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -0.2216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -1.0437 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1.3819 0.6744 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.1270 1.4591 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3020 1.4591 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0470 0.6744 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 4 8 1 0 0 7 9 1 0 0 9 10 1 0 0 7 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 7 1 0 0 M END > 0-333 > 289.255 > Not available > Tray 7 > 3.5g > 2-(bromomethyl)-2-(o-tolyl)-1,3-dithiolane > GBP $$$$ CDXL12 24 27 0 0 0 0 0 0 0 0999 V2000 -1.8622 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8622 -0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1477 -0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4332 -0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4332 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1477 1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6468 1.0785 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.1317 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6468 -0.2564 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2788 1.2346 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.9908 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7028 1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4172 0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1317 1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1317 2.0596 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4172 2.4721 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7028 2.0596 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4172 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7028 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7028 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4172 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1317 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1317 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4172 -2.4721 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 2 1 0 0 5 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 17 12 1 0 0 13 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 23 18 1 0 0 21 24 1 0 0 M END > 329.365 > (5) (RACEMIC) > -5 > Tray 7 > 50mg > 110429-49-8 > Paroxetine (racemic) > 3-((benzo[d][1,3]dioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine > GBP $$$$ CDXL12 25 27 0 0 0 0 0 0 0 0999 V2000 -2.8517 0.8815 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8517 0.0565 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1372 -0.3560 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4227 0.0565 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4227 0.8815 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1372 1.2940 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5637 1.2926 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -0.7107 -0.3546 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7107 -1.1796 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0037 -1.5921 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7182 -1.1796 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7182 -0.3546 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0037 0.0579 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0037 0.8801 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7157 1.2911 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4302 -1.5906 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4277 0.8801 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.8388 1.5921 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0166 0.1681 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1397 0.4690 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1397 -0.3531 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8517 -0.7642 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5637 -0.3531 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5637 0.4690 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8517 0.8801 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 8 4 1 6 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 8 1 0 0 13 14 1 1 0 14 15 1 0 0 11 16 1 0 0 15 17 1 0 0 17 18 2 0 0 17 19 2 0 0 17 20 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 23 24 1 0 0 24 25 2 0 0 20 25 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 9 17 18 19 20 21 22 23 24 25 M SBL 1 1 18 M SMT 1 SO2Ph M SBV 1 18 -0.7120 0.4111 M END > 10-1148-P > 363.446 > Not available > Tray 7 > 200mg > (3R,4R)-4-(4-fluorophenyl)-1-methyl-3-((phenylsulfonyl)methoxy)piperidine > GBP $$$$ CDXL12 28 30 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 -0.7145 -0.2063 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 0.7145 -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 0.0000 1.0312 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -0.6173 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.6173 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -0.2063 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 1.8520 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 0.6187 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8504 1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.4409 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 -1.8520 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8504 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8504 -1.4395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5624 -1.8505 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.2744 -1.4395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.2744 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5624 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8504 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5624 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.2744 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.2744 -1.4395 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5624 -1.8505 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8504 -1.4395 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 2 8 1 0 0 7 9 1 0 0 8 10 1 0 0 5 11 1 0 0 11 12 2 0 0 11 13 1 0 0 13 14 1 0 0 3 15 1 0 0 15 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 9 17 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 10 23 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 11 M SMT 1 CO2Me M SBV 1 11 -0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 15 16 M SBL 2 1 15 M SMT 2 OMe M SBV 2 15 0.0000 0.8221 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 17 18 19 20 21 22 M SBL 3 1 23 M SMT 3 Ph M SBV 3 23 -0.7120 0.4111 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 6 23 24 25 26 27 28 M SBL 4 1 30 M SMT 4 ^Ph M SBV 4 30 0.7120 0.4111 M END > 3-124 > 378.418 > Not available > Tray 7 > 1g > methyl 2,4-bis(benzyloxy)-3-methoxybenzoate > GBP $$$$ CDXL12 28 30 0 0 0 0 0 0 0 0999 V2000 -3.4625 0.6582 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -3.4625 -0.1668 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7480 -0.5793 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.0336 -0.1668 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0336 0.6582 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7480 1.0707 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.1745 1.0692 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.1745 1.8914 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7480 -1.4015 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.4600 -1.8125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.1745 -0.5779 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.7480 1.8928 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.2490 -0.4218 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7640 0.2457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2490 0.9131 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0581 0.2457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4692 -0.4663 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2913 -0.4663 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7038 -1.1808 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5288 -1.1808 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9413 -0.4663 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5288 0.2481 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7038 0.2481 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9949 1.6950 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9399 -1.8928 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.7620 -1.8928 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.7634 -0.4663 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 4.1745 0.2457 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 1 7 1 0 0 7 8 1 0 0 3 9 1 0 0 9 10 1 0 0 2 11 2 0 0 6 12 2 0 0 4 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 5 1 0 0 14 16 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 21 22 1 0 0 22 23 2 0 0 23 18 1 0 0 15 24 1 0 0 20 25 1 0 0 25 26 1 0 0 21 27 1 0 0 27 28 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 25 26 M SBL 1 1 27 M SMT 1 OMe M SBV 1 27 -0.4111 0.7120 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 27 28 M SBL 2 1 29 M SMT 2 OMe M SBV 2 29 -0.8221 0.0000 M END > 0-621 > 386.445 > Not available > Tray 7 > 0.9g > CP-1205 > (E)-8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione > GBP $$$$ CDXL12 35 39 0 0 0 0 0 0 0 0999 V2000 -4.1997 1.6471 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.1997 0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.4852 0.4096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7707 0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7707 1.6471 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.4852 2.0596 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0588 0.4111 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.3468 0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6348 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3468 1.6443 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6348 -0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0797 -0.8264 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7942 -0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7942 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0797 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5788 -0.6689 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0637 -0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5788 0.6660 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.4852 -0.4125 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -4.1972 -0.8236 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.7732 -0.8236 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 2.7757 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7757 -1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4877 -1.6457 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.1997 -1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.1997 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4877 -0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7757 0.4096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4877 -0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.1997 0.4096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.1997 1.2318 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4877 1.6428 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7757 1.2318 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0797 -1.6486 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7917 -2.0596 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 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 13 16 1 0 0 16 17 1 0 0 17 18 1 0 0 18 14 1 0 0 3 19 1 0 0 19 20 2 0 0 19 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 17 22 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 17 28 1 0 0 12 34 1 0 0 34 35 1 0 0 M CHG 2 19 1 21 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 19 20 21 M SBL 1 1 21 M SMT 1 NO2 M SBV 1 21 0.0000 0.8221 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 22 23 24 25 26 27 M SBL 2 1 30 M SMT 2 Ph M SBV 2 30 -0.7120 0.4111 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 28 29 30 31 32 33 M SBL 3 1 37 M SMT 3 Ph M SBV 3 37 -0.7120 -0.4111 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 34 35 M SBL 4 1 38 M SMT 4 OMe M SBV 4 38 0.0000 0.8221 M END > 3-121 > 469.442 > Not available > Tray 7 > 2g > 2-nitrophenyl 7-methoxy-2,2-diphenylbenzo[d][1,3]dioxole-5-carboxylate > GBP $$$$ CDXL12 34 36 0 0 0 0 0 0 0 0999 V2000 -4.3431 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.3431 -0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.6286 -0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9142 -0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9142 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.6286 1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -5.1277 1.0785 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -5.6126 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -5.1277 -0.2564 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.2022 1.2346 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4902 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7782 1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0637 0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6508 1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6508 2.0596 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0637 2.4721 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7782 2.0596 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0637 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7782 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7782 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0637 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6508 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6508 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0637 -2.4721 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 4.8982 0.4182 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.1837 -0.8193 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.4692 1.2432 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 4.1837 0.0057 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4692 0.4182 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7548 0.0057 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.8982 1.2432 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5.6126 0.0057 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 2.7548 -0.8193 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0403 0.4182 0.0000 O 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 1 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 2 1 0 0 5 10 1 0 0 10 11 1 0 0 12 11 1 6 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 12 1 0 0 13 18 1 1 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 23 18 1 0 0 21 24 1 0 0 25 28 1 0 0 26 28 1 0 0 28 29 1 0 0 27 29 1 0 0 29 30 1 0 0 25 31 2 0 0 25 32 1 0 0 30 33 2 0 0 30 34 1 0 0 M CHG 2 32 -1 34 -1 M END > 2 > 477.437 > Axxora: ?737/1g (HCl monohydrate) // Toronto Res Chem: $760/1g (HCl salt) // Sigma: ?229/50mg (Maleate salt); ?257/50mg (HCl salt) // Tocris: ?270/50mg (maleate salt) > 640 > Tray 7 > 600g > (-)-Paroxetine tartrate > (3S,4R)-3-((benzo[d][1,3]dioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine, 2,3-dihydroxysuccinate salt > GBP > 100 > mg > 100 > 250 > mg > 275 > 1 > g > 625 $$$$ CDXL12 34 36 0 0 0 0 0 0 0 0999 V2000 -4.3431 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.3431 -0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.6286 -0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9142 -0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9142 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.6286 1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -5.1277 1.0785 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -5.6126 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -5.1277 -0.2564 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.2022 1.2346 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4902 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7782 1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0637 0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6508 1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6508 2.0596 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0637 2.4721 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7782 2.0596 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0637 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7782 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7782 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0637 -1.6500 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6508 -1.2375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6508 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0637 -2.4721 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 4.8982 0.4182 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.1837 -0.8193 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.4692 1.2432 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 4.1837 0.0057 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.4692 0.4182 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7548 0.0057 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 4.8982 1.2432 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 5.6126 0.0057 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 2.7548 -0.8193 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0403 0.4182 0.0000 O 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 1 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 2 1 0 0 5 10 1 0 0 10 11 1 0 0 12 11 1 1 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 12 1 0 0 13 18 1 6 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 23 18 1 0 0 21 24 1 0 0 25 28 1 0 0 26 28 1 0 0 28 29 1 0 0 27 29 1 0 0 29 30 1 0 0 25 31 2 0 0 25 32 1 0 0 30 33 2 0 0 30 34 1 0 0 M CHG 2 32 -1 34 -1 M END > 477.437 > Tray 7 > 300g > (+)-Paroxetine tartrate "mainly (+)" > (3R,4S)-3-((benzo[d][1,3]dioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine, 2,3-dihydroxysuccinate salt > GBP $$$$ CDXL12 7 6 0 0 0 0 0 0 0 0999 V2000 -0.0012 -0.2062 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7132 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4252 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1372 0.2062 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7132 0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4252 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1372 0.2048 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 1 5 1 0 0 5 6 1 0 0 6 7 1 0 0 M END > 105.136 > ACR, SIG (10) > TCI UK: ?11/1g // Acros: ?13/1kg > Tray 8 > 100mg > 111-42-2 > 2,2'-azanediyldiethanol > GBP $$$$ CDXL12 8 8 0 0 0 0 0 0 0 0999 V2000 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -0.8250 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 5 7 1 0 0 7 8 1 0 0 M END > 109.126 > MB, ACR, APO, SIG (20) > CC04109 > TCI UK: ?36/25ml > 1.5 > Tray 8 > 10g > 100-55-0 > pyridin-3-ylmethanol > GBP > 500 > mg > 8 > 2.5 > g > 12 > 10 > g > 16 $$$$ CDXL12 10 11 0 0 0 0 0 0 0 0999 V2000 -1.7603 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7603 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0458 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3314 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3314 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0458 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4533 -0.6674 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.9382 0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4533 0.6674 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7603 0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 8 10 1 0 0 M END > 134.135 > MB, APO, ACR (15) > SB01274 > TCI UK: ?63/25g > Tray 8 > 13g > 615-16-7 > 1H-benzo[d]imidazol-2-ol > GBP $$$$ CDXL12 5 5 0 0 0 0 0 0 0 0999 V2000 -0.9738 0.2628 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9738 -0.5622 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2594 -0.1497 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5628 -0.1497 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9738 0.5622 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 1 1 0 0 3 4 1 0 0 4 5 1 0 0 M END > 10-172 > 136.975 > SIG (8) > Sigma: ?18/5g > 3 > Tray 8 > 15ml > 3132-64-7 > Epibromohydrin > 2-(bromomethyl)oxirane > GBP $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -1.1180 -0.5403 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1180 -1.3653 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3334 -1.6203 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.1516 -0.9528 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3334 -0.2854 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7831 -0.0571 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0793 0.4965 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7249 0.6674 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9789 1.4493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7831 1.6203 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 1 0 0 4 5 2 0 0 5 1 1 0 0 1 6 1 0 0 5 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 M END > 9-194 > 139.198 > (1) > Available (1) > Tray 8 > 2g > 3-(3-methyl-1H-pyrazol-4-yl)propan-1-amine > GBP $$$$ CDXL12 11 12 0 0 0 0 0 0 0 0999 V2000 -1.7603 0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7603 -0.1003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0458 -0.5128 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3314 -0.1003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3314 0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0458 1.1372 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4533 -0.3553 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.9382 0.3122 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4533 0.9796 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7603 0.3122 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7073 -1.1372 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 8 10 1 0 0 7 11 1 0 0 M END > 148.162 > Not available > Tray 8 > 200mg > 1-methyl-1H-benzo[d]imidazol-2-ol > GBP $$$$ CDXL12 11 12 0 0 0 0 0 0 0 0999 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.8236 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 5 1 0 0 10 11 1 0 0 M END > 9-202 > 149.19 > TOR (1) > Toronto Res Chem: $1000/100mg > Tray 8 > 700mg (PURITY?) > 51641-23-7 > 1,2,3,4-tetrahydroisoquinolin-4-ol > GBP $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.3572 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7837 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7812 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7837 0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7837 -1.2339 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 5 8 1 0 0 7 9 1 0 0 7 10 1 0 0 7 11 1 0 0 4 12 1 0 0 M END > 1 > 1-541 > 163.259 > SPECS (1) > Available (1) > 120 > Tray 8 > 300g > 4-(tert-butyl)-2-methylaniline > GBP > 1 > g > 120 > 5 > g > 300 > 10 > g > 515 $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.3572 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7837 0.4132 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7812 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7837 0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7837 -1.2339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 5 8 1 0 0 7 9 1 0 0 7 10 1 0 0 7 11 1 0 0 4 12 1 0 0 M END > 0-678 > 164.244 > Not available > Tray 8 > 48g (CRUDE) > 5-(tert-butyl)-2-methylphenol > GBP $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.3572 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3572 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7837 0.4132 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7812 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7837 0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7837 -1.2339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 5 8 1 0 0 7 9 1 0 0 7 10 1 0 0 7 11 1 0 0 4 12 1 0 0 M END > 0-678 > 164.244 > Not available > Tray 8 > 17g > 5-(tert-butyl)-2-methylphenol > GBP > 500 > mg > 75 > 1 > g > 120 > 2.5 > g > 250 $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.8236 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 -0.8236 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.8236 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 0.4096 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 4 8 1 0 0 2 9 1 0 0 9 11 1 0 0 10 11 2 0 0 11 12 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 9 M SMT 1 ^NHAc M SBV 1 9 0.7120 0.4111 M END > 1 > 1-565B > 168.168 > MAT (5) > Chembridge/Hit2Lead: $930/10g > Tray 8 > 25g > N-(5-amino-2-fluorophenyl)acetamide > GBP > 1 > g > 140 > 2.5 > g > 280 > 5 > g > 495 $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.9938 1.4973 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9938 0.6723 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1688 0.6723 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1688 1.4973 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5752 2.0786 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4125 0.0910 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.5752 -1.0717 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7811 -1.2845 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1997 -0.7032 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3624 -1.8658 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5683 -2.0786 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5944 -0.9160 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 1 1 0 0 1 5 2 0 0 3 6 1 0 0 6 9 1 0 0 7 8 1 0 0 8 9 1 0 0 8 10 1 0 0 8 11 1 0 0 9 12 2 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 6 7 8 9 10 11 12 M SBL 1 1 6 M SMT 1 OPiv M SBV 1 6 -0.5813 0.5813 M END > 10-207 > 170.206 > TAKEDA > Not available > Tray 8 > 10g > 3-oxocyclobutyl pivalate > GBP > 500 > mg > 90 > 1 > g > 150 $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 0.5954 0.7142 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0121 1.2976 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7821 1.0848 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5954 -0.1108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4204 -0.1108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4204 0.7142 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0018 -0.6921 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9949 0.2907 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7890 0.0779 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0018 -0.7162 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4204 -1.2976 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6263 -1.0848 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4135 -0.2907 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 1 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 1 1 0 0 5 7 2 0 0 8 9 2 0 0 9 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 8 13 1 0 0 3 8 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 8 9 10 11 12 13 M SBL 1 1 14 M SMT 1 ^Ph M SBV 1 14 0.2128 0.7941 M END > 10-182-1 > 176.212 > (1) > Available (1) > Tray 8 > 10ml > 30830-27-4 > 3-(benzyloxy)cyclobutanone > GBP > 250 > mg > 75 > 500 > mg > 125 > 1 > g > 200 $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 -1.6806 -0.2839 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6806 -1.1089 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.8960 -1.3639 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4111 -0.6964 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8960 -0.0290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4111 -0.6964 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.8960 -1.3639 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6806 -1.1089 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.6806 -0.2839 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.8960 -0.0290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6419 0.7529 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1622 0.9238 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.1921 1.3639 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 1 0 0 4 5 2 0 0 5 1 1 0 0 4 6 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 6 1 0 0 5 11 1 0 0 11 12 1 0 0 11 13 2 0 0 M END > 10-179 > 178.151 > Not available > Tray 8 > 1g > 55W89 > 5-(4H-1,2,4-triazol-4-yl)-1H-pyrazole-4-carboxamide > GBP $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 -1.6806 -0.2839 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6806 -1.1089 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.8960 -1.3639 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4111 -0.6964 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8960 -0.0290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4111 -0.6964 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.8960 -1.3639 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6806 -1.1089 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.6806 -0.2839 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.8960 -0.0290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6419 0.7529 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1622 0.9238 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.1921 1.3639 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 1 0 0 4 5 2 0 0 5 1 1 0 0 4 6 1 0 0 6 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 6 1 0 0 5 11 1 0 0 11 12 1 0 0 11 13 2 0 0 M END > 178.151 > Not available > Tray 8 > 40g (IMPURE) > 5-(4H-1,2,4-triazol-4-yl)-1H-pyrazole-4-carboxamide > GBP $$$$ CDXL12 10 11 0 0 0 0 0 0 0 0999 V2000 -0.9932 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9932 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2788 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4357 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4357 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2788 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2203 -0.6674 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7052 0.0000 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.2203 0.6674 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7052 0.8236 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 1 10 1 0 0 M END > 2 > 9-249 > 197.032 > MB, ACR, ATL (6) > CC45910 > Atlantic Res: ?48/1g /// Acros : ?55/1g > 42 > Tray 8 > 143g > 4887-88-1 > 5-bromo-1H-indazole > GBP > 1 > g > 45 > 5 > g > 185 > 10 > g > 300 $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -0.3585 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3585 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 -0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 1.2339 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 -0.4132 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 1.7825 -1.2354 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4944 -0.0021 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 -1.0705 -0.4132 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 0.8200 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4944 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 4 8 1 0 0 8 9 2 0 0 8 10 1 0 0 2 11 1 0 0 11 13 1 0 0 12 13 2 0 0 13 14 1 0 0 M CHG 2 8 1 10 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 NO2 M SBV 1 8 -0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 11 12 13 14 M SBL 2 1 11 M SMT 2 ^NHAc M SBV 2 11 0.7120 0.4111 M END > 1 (c.f. Prices with 1-565) > 1-565 > 198.151 > MB, KO, MAT (4) > AW00324 > AD-0742 > Available (4) > Tray 8 > 92g > 454-07-9 > N-(2-fluoro-5-nitrophenyl)acetamide > GBP > 1 > g > 60 > 5 > g > 240 > 10 > g > 385 $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 1.6471 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 2.0582 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 2.0582 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.8236 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 1.4265 0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.6457 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 0.7145 -0.8236 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -1.6471 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -2.0582 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 7 8 2 0 0 7 9 1 0 0 5 10 1 0 0 10 11 2 0 0 10 12 1 0 0 4 13 1 0 0 13 14 1 0 0 3 15 1 0 0 15 16 1 0 0 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 -0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 13 14 M SBL 2 1 13 M SMT 2 OMe M SBV 2 13 -0.7120 0.4111 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 15 16 M SBL 3 1 15 M SMT 3 OMe M SBV 3 15 0.0000 0.8221 M END > 2 > 9-246 > 211.171 > SIG (1) > Sigma: ?47/10mg (On demand) > 425 > Tray 8 > 11g > 3,4-dimethoxy-2-nitrobenzaldehyde > GBP > 100 > mg > 75 > 250 > mg > 150 > 1 > g > 425 $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -1.8944 0.9938 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8944 0.1688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0694 0.1688 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0694 0.9938 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4757 1.5752 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.4880 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3061 -0.1997 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8874 -0.7811 0.0000 Si 0 0 0 0 0 0 0 2 0 0 0 0 1.6816 -0.5683 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3061 -1.3624 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1002 -1.5752 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8944 0.2259 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4757 -0.3555 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2629 -1.1496 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 1 1 0 0 1 5 2 0 0 3 6 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 8 10 1 0 0 8 11 1 0 0 9 12 1 0 0 9 13 1 0 0 9 14 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 7 8 9 10 11 12 13 14 M SBL 1 1 7 M SMT 1 OTBDMS M SBV 1 7 -0.7941 -0.2128 M END > 10-216 > 214.377 > Not available > Tray 8 > 500mg > 3-(((tert-butyldimethylsilyl)oxy)methyl)cyclobutanone > GBP $$$$ CDXL12 14 16 0 0 0 0 0 0 0 0999 V2000 -1.4289 -0.2223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4289 -1.0473 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -1.4598 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -1.0473 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0000 -0.2223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 0.1902 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.4598 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -1.0473 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.2223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.1902 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3819 0.6752 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.1270 1.4598 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3020 1.4598 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0470 0.6752 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 5 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 10 1 0 0 M END > 9-220 > 223.358 > Not available > Tray 8 > 2.5g > 2',3'-dihydro-1'H-spiro[[1,3]dithiolane-2,4'-isoquinoline] > GBP $$$$ CDXL12 18 20 0 0 0 0 0 0 0 0999 V2000 -2.8529 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8529 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7095 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0050 -0.8236 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0050 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7095 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7095 1.2361 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7170 -1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 -1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8529 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8529 -0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1409 0.4096 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4289 -0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 5 1 0 0 10 11 2 0 0 8 12 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 13 18 1 0 0 12 13 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 13 14 15 16 17 18 M SBL 1 1 20 M SMT 1 Ph M SBV 1 20 -0.7120 -0.4111 M END > 237.296 > Not available > Tray 8 > 200mg > 2-benzyl-2,3-dihydroisoquinolin-4(1H)-one > GBP $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -2.4969 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4969 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 -0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3610 -0.4132 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3610 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 1.6464 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 -0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 -1.6464 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1960 -1.1252 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.4969 -0.0021 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.3739 0.2988 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 5 1 0 0 10 11 2 0 0 8 12 1 0 0 12 13 2 0 0 12 14 1 0 0 14 15 1 0 0 14 16 1 0 0 14 17 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 14 15 16 17 M SBL 1 1 15 M SMT 1 CF3 M SBV 1 15 -0.7120 -0.4111 M END > 9-215 > 243.182 > Not available > Tray 8 > 26g > 2-(2,2,2-trifluoroacetyl)-2,3-dihydroisoquinolin-4(1H)-one > GBP > 1 > g > 300 > 2.5 > g > 650 > 5 > g > 1050 $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -2.4969 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4969 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 -0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3610 -0.4132 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3610 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 1.6464 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 -0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 -1.6464 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1960 -1.1252 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.4969 -0.0021 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.3739 0.2988 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 5 1 0 0 10 11 2 0 0 8 12 1 0 0 12 13 2 0 0 12 14 1 0 0 14 15 1 0 0 14 16 1 0 0 14 17 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 14 15 16 17 M SBL 1 1 15 M SMT 1 CF3 M SBV 1 15 -0.7120 -0.4111 M END > 9-215 > 243.182 > Tray 8 > 11g (IMPURE) > 2-(2,2,2-trifluoroacetyl)-2,3-dihydroisoquinolin-4(1H)-one > GBP $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 0.3813 0.8099 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2021 1.3933 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9962 1.1805 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3813 -0.0151 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2063 -0.0151 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.2063 0.8099 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4198 -0.8120 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 2.0031 0.1985 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 2.2159 0.9926 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2139 -1.0247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8384 -1.3933 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.2090 0.3864 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0031 0.1736 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2159 -0.6205 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6346 -1.2019 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8405 -0.9891 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6277 -0.1949 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 1 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 1 1 0 0 5 7 1 0 0 5 8 1 0 0 8 9 1 0 0 7 10 1 0 0 7 11 2 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 12 17 1 0 0 3 12 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 12 13 14 15 16 17 M SBL 1 1 18 M SMT 1 ^Ph M SBV 1 18 0.2128 0.7941 M END > 10-175 > 270.411 > Not available > Tray 8 > 100ml > To re-distill > (3-(benzyloxy)-1-(methylsulfinyl)cyclobutyl)(methyl)sulfane > GBP $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 -1.1917 0.1483 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1972 1.5733 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1917 -0.6754 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4805 -1.0873 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.3982 -0.0659 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6090 0.8650 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4558 -1.9357 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9879 -0.0659 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8100 0.6507 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2746 -2.3284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3998 0.6507 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2279 -0.6645 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.9747 -1.8918 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1505 -2.3724 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3158 0.3460 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9830 2.3724 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9550 1.8891 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6996 -2.2817 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.3998 -1.8451 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2 1 1 0 0 3 1 1 0 0 4 3 1 0 0 5 1 1 0 0 6 2 1 0 0 7 4 1 0 0 8 1 1 0 0 9 5 1 0 0 10 7 1 0 0 11 8 1 0 0 12 4 2 0 0 13 10 2 0 0 14 7 2 0 0 15 5 1 0 0 16 2 1 0 0 17 2 1 0 0 18 13 1 0 0 19 18 1 0 0 11 6 1 0 0 9 6 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 V 13 12 V 14 13 V 15 14 V 16 15 V 17 16 V 18 17 V 19 18 M END > 284.414 > Not available > Tray 8 > 100mg (PURITY?) > SC-5112 > (1R,2R,4R)-1-((((E)-4-methoxybuta-1,3-dien-2-yl)sulfinyl)methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol > GBP $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 -1.2339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 1.2354 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 0.4132 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 -0.8200 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 5 8 1 0 0 8 9 1 0 0 8 10 2 0 0 9 11 1 0 0 9 12 1 0 0 M END > 1-528 > 291.967 > Not available > Tray 8 > 30ml > 2,2-dibromo-1-(o-tolyl)ethanone > GBP $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -3.1990 0.4252 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1990 -0.3998 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4846 -0.8123 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7701 -0.3998 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7701 0.4252 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4846 0.8377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9855 -0.6548 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.5006 0.0127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9855 0.6801 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.7314 -1.4367 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3216 0.0127 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7326 0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5548 0.7247 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3216 1.4367 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.9658 0.0127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7880 0.0127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1990 -0.6993 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 7 10 1 0 0 8 11 1 0 0 11 12 1 0 0 12 13 1 0 0 12 14 2 0 0 13 15 1 0 0 15 16 1 0 0 16 17 1 0 0 M END > 9-182 > 296.163 > Not available > Tray 8 > 15g (IMPURE) > 4-bromo-N-(1-methyl-1H-benzo[d]imidazol-2-yl)butanamide > GBP $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -3.7592 0.3438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3481 1.0558 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5260 1.0558 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1149 0.3438 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5260 -0.3682 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3481 -0.3682 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3107 0.1729 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.2248 -0.6447 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9758 -0.9791 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.5128 -1.0558 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.6997 0.7230 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1992 -0.6447 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9112 -1.0558 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6232 -0.6447 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3352 -1.0558 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0472 -0.6447 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.7592 -1.0558 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 8 10 1 0 0 7 11 1 0 0 10 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 M END > 296.206 > Not available > Tray 8 > 1g > N-(5-bromopentyl)-1-methyl-1H-benzo[d]imidazol-2-amine > GBP $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -1.2799 1.8120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2799 0.9870 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5654 0.5745 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1490 0.9870 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1490 1.8120 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5654 2.2245 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9337 0.7321 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4186 1.3995 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.9337 2.0670 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9919 2.2231 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.6376 -0.6608 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8917 -1.4427 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1457 -2.2245 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6958 -1.6136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3415 -2.0536 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1877 -0.0498 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9919 -0.2207 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 2 0 0 9 5 1 0 0 1 10 1 0 0 11 12 1 0 0 12 13 1 0 0 12 14 1 0 0 12 15 1 0 0 16 17 2 0 0 11 16 1 0 0 7 16 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 11 12 13 14 15 16 17 M SBL 1 1 18 M SMT 1 Boc M SBV 1 18 -0.2541 0.7819 M END > 9-250 > 297.148 > Not available > Tray 8 > 200g > Label > Oil > Black > (Slighly impure in grease region of NMR - mineral oil from NaH) > tert-butyl 5-bromo-1H-indazole-1-carboxylate > GBP $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -2.4969 0.1881 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4969 -0.6369 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -1.0494 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 -0.6369 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 0.1881 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 0.6006 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 -1.0494 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3610 -0.6369 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3610 0.1881 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3535 0.6006 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3139 1.0855 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 0.0590 1.8701 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7660 1.8701 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0210 1.0855 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 -1.0480 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0729 -1.8701 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7849 -0.6369 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1960 -1.3489 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.4969 -0.2259 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.3739 0.0751 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 5 1 0 0 10 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 10 1 0 0 8 15 1 0 0 15 16 2 0 0 15 17 1 0 0 17 18 1 0 0 17 19 1 0 0 17 20 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 17 18 19 20 M SBL 1 1 19 M SMT 1 CF3 M SBV 1 19 -0.7120 -0.4111 M END > 9-219 > 319.366 > Not available > Tray 8 > 2.5g > 2,2,2-trifluoro-1-(1'H-spiro[[1,3]dithiolane-2,4'-isoquinolin]-2'(3'H)-yl)ethanone > GBP $$$$ CDXL12 19 20 0 0 0 0 0 0 0 0999 V2000 -2.4087 -0.4599 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4087 -1.2849 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6942 -1.6974 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9797 -1.2849 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9797 -0.4599 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6942 -0.0474 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3347 -1.7992 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4696 -1.6157 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8275 -0.8724 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4696 -0.1291 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3347 0.0545 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1207 -1.6959 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 1.7951 0.3912 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.3077 1.0339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8203 1.6767 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0074 1.7992 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1207 0.9114 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9822 0.5137 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6818 1.2790 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 5 1 0 0 2 12 1 0 0 13 14 1 0 0 14 15 1 0 0 14 16 1 0 0 14 17 1 0 0 18 19 2 0 0 13 18 1 0 0 10 18 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 13 14 15 16 17 18 19 M SBL 1 1 20 M SMT 1 Boc M SBV 1 20 -0.5126 -0.6428 M END > 10-168-2 // 10-169 > 326.229 > Not available > Tray 8 > 50g (PURITY?) > [PURITY?] > tert-butyl 7-bromo-4,5-dihydro-1H-benzo[c]azepine-2(3H)-carboxylate > GBP $$$$ CDXL12 24 24 0 0 0 0 0 0 0 0999 V2000 -1.7812 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7812 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0667 -0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3523 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3523 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0667 1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4932 -0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2052 -0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4932 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2077 -0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3597 1.2339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.8229 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.7837 1.2339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.0007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3597 -0.4104 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4957 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2077 1.2339 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4957 0.0007 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.2077 -1.2325 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.2077 -0.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7837 -0.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3726 -1.1223 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.4957 -0.8214 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.1948 0.3016 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 2 7 1 0 0 7 8 1 0 0 7 9 1 0 0 7 10 1 0 0 5 11 1 0 0 11 12 1 0 0 12 13 1 0 0 12 14 1 0 0 14 15 2 0 0 13 16 1 0 0 16 17 2 0 0 16 18 1 0 0 18 20 1 0 0 19 20 1 0 0 14 21 1 0 0 21 22 1 0 0 21 23 1 0 0 21 24 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 16 17 18 19 20 M SBL 1 1 16 M SMT 1 CO2Et M SBV 1 16 -0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 21 22 23 24 M SBL 2 1 21 M SMT 2 CF3 M SBV 2 21 -0.7120 0.4111 M END > 9-227 > 345.357 > Tray 8 > 2g (IMPURE) > ethyl 2-(N-(4-(tert-butyl)benzyl)-2,2,2-trifluoroacetamido)acetate > GBP $$$$ CDXL12 26 26 0 0 0 0 0 0 0 0999 V2000 -1.2821 1.9852 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2821 1.1602 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5676 0.7477 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1469 1.1602 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1469 1.9852 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5676 2.3977 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7919 0.6458 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5962 0.8294 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9542 1.5727 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5962 2.3160 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7919 2.4995 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9941 0.7491 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 -1.2422 -1.4094 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2422 -2.2344 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5277 -2.6469 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1868 -2.2344 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1868 -1.4094 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5277 -0.9969 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8318 -2.7488 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6361 -2.5652 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9941 -1.8219 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.6361 -1.0786 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8318 -0.8950 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9542 -2.6454 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 0.7125 3.4160 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.5719 -3.4160 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 5 1 0 0 2 12 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 18 2 0 0 18 13 1 0 0 16 19 1 0 0 19 20 1 0 0 20 21 1 0 0 21 22 1 0 0 22 23 1 0 0 23 17 1 0 0 14 24 1 0 0 M END > 10-167 > 525.148 > Not available > Tray 8 > 50g > 1:1 mixture > 7-bromo-2,3,4,5-tetrahydro-1H-benzo[c]azepine compound with 7-bromo-2,3,4,5-tetrahydro-1H-benzo[d]azepine (1:1) dihydrochloride > GBP $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > 1-675 > Not available > Tray 9 > 7g > Estimate > Powder > White > 2 containers > NA > GBP > 500 > mg > 135 > 1 > g > 235 $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Tray 9 > 50g > Estimate > Powder > Brown > NA > GBP $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Tray 9 > 40g > Estimate > Powder > Brown > NA > GBP $$$$ CDXL12 7 6 0 0 0 0 0 0 0 0999 V2000 -1.7812 0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0667 0.6166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.6166 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0692 0.2055 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7812 0.6166 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0692 -0.6166 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 2 0 0 5 7 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 5 6 7 M SBL 1 1 4 M SMT 1 CO2H M SBV 1 4 -0.7120 0.4111 M END > 100.116 > ACR, AlF, SIG, MAT (20) > TCI UK: ?63/25ml > 2 > Tray 9 > 40g > Estimate > 591-80-0 > pent-4-enoic acid > GBP > 1 > GBP > 1 > g > 10 > 5 > g > 15 > 10 > g > 25 $$$$ CDXL12 9 8 0 0 0 0 0 0 0 0999 V2000 -1.0667 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3523 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3523 1.0298 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7812 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4957 -1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4957 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7837 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3597 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 1 4 3 0 0 4 5 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 2 9 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 6 7 8 9 M SBL 1 1 8 M SMT 1 Bu M SBV 1 8 -0.7120 0.4111 M END > 124.18 > Not available > Tray 9 > 25g > Estimate > oct-2-yn-4-one > GBP > 500 > mg > 50 > 1 > g > 70 > 2.5 > g > 150 $$$$ CDXL12 9 8 0 0 0 0 0 0 0 0999 V2000 -1.0667 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3523 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3523 1.0298 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7812 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4957 -1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4957 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7837 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3597 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 2 0 0 1 4 3 0 0 4 5 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 2 9 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 6 7 8 9 M SBL 1 1 8 M SMT 1 Bu M SBV 1 8 -0.7120 0.4111 M END > 124.18 > Not available > Tray 9 > 10ml > Estimate > Recovered > oct-2-yn-4-one > GBP > 500 > mg > 50 > 1 > g > 70 > 2.5 > g > 150 $$$$ CDXL12 9 8 0 0 0 0 0 0 0 0999 V2000 -0.7132 -0.6173 0.0000 Si 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7132 -0.6159 0.0000 Si 0 0 0 0 0 0 0 2 0 0 0 0 1.4252 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1397 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8530 0.6173 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 -1.4252 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1397 0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8530 0.6159 0.0000 H 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 3 0 0 5 6 1 0 0 1 7 1 0 0 7 8 3 0 0 8 9 1 0 0 M END > 124.288 > Not available > Tray 9 > 10g (+30g IMPURE) > Estimate > bis(ethynylsilyl)methane > GBP > 500 > mg > 50 > 1 > g > 70 > 2.5 > g > 150 $$$$ CDXL12 9 8 0 0 0 0 0 0 0 0999 V2000 -1.0667 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3523 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3523 1.0298 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.7812 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4957 -1.0298 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4957 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7837 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.2077 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3597 -0.2034 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 1 4 3 0 0 4 5 1 0 0 3 2 1 0 0 6 7 1 0 0 7 8 1 0 0 8 9 1 0 0 2 9 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 6 7 8 9 M SBL 1 1 8 M SMT 1 Bu M SBV 1 8 -0.7120 0.4111 M END > 126.196 > Not available > Tray 9 > 10ml > Estimate > oct-2-yn-4-ol > GBP > 500 > mg > 50 > 1 > g > 70 > 2.5 > g > 150 $$$$ CDXL12 13 14 0 0 0 0 0 0 0 0999 V2000 -1.6806 -0.2839 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6806 -1.1089 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.8960 -1.3639 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.4111 -0.6964 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8960 -0.0290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4111 -0.6964 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.6419 0.7529 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1622 0.9238 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.1921 1.3639 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8960 -1.3639 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.6806 -1.1089 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.6806 -0.2839 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.8960 -0.0290 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 1 0 0 4 5 2 0 0 5 1 1 0 0 4 6 1 0 0 5 7 1 0 0 7 8 1 0 0 7 9 2 0 0 6 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 6 1 0 0 M END > 10-1183 > 178.151 > Not available > Tray 9 > 200mg > Estimate > 55W89 - The impure sample may be able to be cleaned by washing with 1M NaOH solution - see 10-1183 > 5-(4H-1,2,4-triazol-4-yl)-1H-pyrazole-4-carboxamide > GBP $$$$ CDXL12 13 12 0 0 0 0 0 0 0 0999 V2000 -1.4252 -0.6173 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7108 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 -0.6159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7132 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4252 -0.6159 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1372 -0.2048 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1372 0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8492 -0.6159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1372 -0.2062 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8492 -0.6173 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1372 0.6159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7108 0.6173 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7132 0.6173 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 7 1 0 0 6 8 1 0 0 1 9 1 0 0 9 10 1 0 0 9 11 1 0 0 2 12 2 0 0 4 13 2 0 0 M END > 188.221 > SIG, TCI (7) > Sigma: ?18/100ml > Tray 9 > 130g > Label > Liquid > Amber > 13195-64-7 > diisopropyl malonate > GBP $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 -0.9061 0.0531 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9061 -0.7719 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1916 -1.1844 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5228 -0.7719 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5228 0.0531 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1916 0.4656 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1678 -1.2863 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9721 -1.1027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3301 -0.3594 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.9721 0.3839 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1678 0.5675 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6181 0.4642 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3301 0.0531 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.6181 1.2863 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 5 1 0 0 1 12 1 0 0 12 13 1 0 0 12 14 2 0 0 M END > 1-674 > 191.226 > Not available > Tray 9 > 13g > Weighed > 2,3,4,5-tetrahydro-1H-benzo[d]azepine-7-carboxylic acid > GBP > 500 > mg > 125 > 1 > g > 210 > 2.5 > g > 450 $$$$ CDXL12 14 15 0 0 0 0 0 0 0 0999 V2000 -0.9061 0.0531 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9061 -0.7719 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1916 -1.1844 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5228 -0.7719 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5228 0.0531 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1916 0.4656 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1678 -1.2863 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9721 -1.1027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3301 -0.3594 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.9721 0.3839 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1678 0.5675 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6181 0.4642 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3301 0.0531 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.6181 1.2863 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 5 1 0 0 1 12 1 0 0 12 13 1 0 0 12 14 2 0 0 M END > 191.226 > Not available > Tray 9 > 18g (IMPURE) + 150 ml CRUDE > Estimate > 2,3,4,5-tetrahydro-1H-benzo[d]azepine-7-carboxylic acid > GBP $$$$ CDXL12 9 8 0 0 0 0 0 0 0 0999 V2000 -0.7132 0.0545 0.0000 Si 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 0.4670 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7132 0.0560 0.0000 Si 0 0 0 0 0 0 0 2 0 0 0 0 0.7132 -0.7690 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1.1257 0.7705 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5101 -0.1575 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7132 -0.7705 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -1.1257 0.7690 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5101 -0.1590 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 3 5 1 0 0 3 6 1 0 0 1 7 1 0 0 1 8 1 0 0 1 9 1 0 0 M END > 201.242 > Not available > Tray 9 > 100ml > Estimate > bis(chlorodimethylsilyl)methane > GBP $$$$ CDXL12 15 16 0 0 0 0 0 0 0 0999 V2000 -0.9061 0.0531 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9061 -0.7719 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1916 -1.1844 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5228 -0.7719 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5228 0.0531 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1916 0.4656 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1678 -1.2863 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9721 -1.1027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3301 -0.3594 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.9721 0.3839 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1678 0.5675 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6181 0.4642 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6181 1.2863 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.3301 0.0531 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.3301 -0.7690 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 5 1 0 0 1 12 1 0 0 12 13 2 0 0 12 14 1 0 0 14 15 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 15 M SMT 1 ^OMe M SBV 1 15 0.7120 0.4111 M END > 205.253 > Not available > Tray 9 > 50mg > Estimate > methyl 2,3,4,5-tetrahydro-1H-benzo[d]azepine-7-carboxylate > GBP $$$$ CDXL12 15 15 0 0 0 0 0 0 0 0999 V2000 -1.0692 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3597 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3597 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7812 0.4132 0.0000 Si 0 0 0 0 0 0 0 2 0 0 0 0 -2.4932 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7812 1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4957 0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -1.2339 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 1.2354 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7837 0.0021 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4957 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 7 8 1 0 0 7 9 1 0 0 7 10 1 0 0 4 11 1 0 0 5 12 1 0 0 12 13 2 0 0 12 14 1 0 0 14 15 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 14 M SMT 1 OMe M SBV 1 14 -0.7120 0.4111 M END > 222.356 > Not available > Tray 9 > 3g > Estimate > methyl 2-methyl-5-(trimethylsilyl)benzoate > GBP $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -1.4265 -0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -1.4416 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -1.0291 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0025 -0.2041 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 0.2084 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 -2.2637 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.1385 -1.4402 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7120 1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4240 1.4416 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.4416 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 2.2637 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 1.0291 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -0.2041 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1385 0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 3 7 1 0 0 2 8 1 0 0 6 9 1 0 0 9 10 2 0 0 9 11 1 0 0 11 12 1 0 0 5 13 1 0 0 13 14 2 0 0 13 15 1 0 0 15 16 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 9 M SMT 1 CO2Me M SBV 1 9 0.0000 -0.8221 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 13 14 15 16 M SBL 2 1 13 M SMT 2 CO2Me M SBV 2 13 -0.7120 -0.4111 M END > 1 > 226.183 > Not available > Tray 9 > 10g > Estimate > dimethyl 4,5-dihydroxyphthalate > GBP > 500 > mg > 90 > 1 > g > 160 $$$$ CDXL12 17 19 0 0 0 0 0 0 0 0999 V2000 -1.9006 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9006 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1861 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4716 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4716 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1861 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1734 -0.9269 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9777 -0.7433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3357 -0.0000 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.9777 0.7433 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1734 0.9269 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6125 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3245 0.4125 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.1578 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7412 -0.5834 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3245 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7412 0.5834 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 5 1 0 0 1 12 1 0 0 12 13 1 0 0 9 14 1 0 0 14 15 1 0 0 15 16 1 0 0 16 17 1 0 0 17 14 1 0 0 M END > 1-678 > 230.349 > Not available > Tray 9 > 30mg > Estimate > (3-cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yl)methanamine > GBP $$$$ CDXL12 15 16 0 0 0 0 0 0 0 0999 V2000 -0.4357 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4357 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2788 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9932 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9932 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2788 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2203 0.6674 0.0000 Si 0 0 0 0 0 0 0 2 0 0 0 0 -1.7052 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2203 -0.6674 0.0000 Si 0 0 0 0 0 0 0 2 0 0 0 0 1.7052 0.8236 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7052 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6328 1.3819 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0068 1.4643 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6328 -1.3819 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0068 -1.4643 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 2 1 0 0 5 10 1 0 0 4 11 1 0 0 7 12 1 0 0 7 13 1 0 0 9 14 1 0 0 9 15 1 0 0 M END > 236.458 > Not available > Tray 9 > 50mg > Estimate > 1,1,3,3,6-pentamethyl-2,3-dihydro-1H-benzo[d][1,3]disilol-5-ol > GBP $$$$ CDXL12 16 16 0 0 0 0 0 0 0 0999 V2000 -1.0462 0.2555 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0462 -0.5695 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3318 -0.9820 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3827 -0.5695 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3827 0.2555 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3318 0.6680 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0277 -1.0838 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8320 -0.9003 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1900 -0.1570 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.8320 0.5863 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0277 0.7699 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7582 0.6666 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7582 1.4887 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4702 0.2555 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4702 -0.5666 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4702 -1.4887 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 5 1 0 0 1 12 1 0 0 12 13 2 0 0 12 14 1 0 0 14 15 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 15 M SMT 1 ^OMe M SBV 1 15 0.7120 0.4111 M END > 1-654 > 241.714 > Not available > Tray 9 > 50mg > Estimate > methyl 2,3,4,5-tetrahydro-1H-benzo[d]azepine-7-carboxylate hydrochloride > GBP $$$$ CDXL12 17 18 0 0 0 0 0 0 0 0999 V2000 -0.5501 0.0531 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5501 -0.7719 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1643 -1.1844 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8788 -0.7719 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8788 0.0531 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1643 0.4656 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5238 -1.2863 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.3281 -1.1027 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6861 -0.3594 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 2.3281 0.3839 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5238 0.5675 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2621 0.4642 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2621 1.2863 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.9741 0.0531 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3852 0.7651 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -2.6861 -0.3580 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.5630 -0.6589 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 5 1 0 0 1 12 1 0 0 12 13 2 0 0 12 14 1 0 0 14 15 1 0 0 14 16 1 0 0 14 17 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 14 15 16 17 M SBL 1 1 15 M SMT 1 ^CF3 M SBV 1 15 0.7120 0.4111 M END > TAK SM > 243.225 > Not available > Tray 9 > 2g > Estimate > Powder > White > 2,2,2-trifluoro-1-(2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yl)ethanone > GBP $$$$ CDXL12 16 17 0 0 0 0 0 0 0 0999 V2000 -0.7917 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7917 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0772 -0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6373 -0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6373 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0772 0.8250 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5763 0.6674 0.0000 Si 0 0 0 0 0 0 0 2 0 0 0 0 -2.0612 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5763 -0.6674 0.0000 Si 0 0 0 0 0 0 0 2 0 0 0 0 1.3492 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3492 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0612 0.4125 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.9888 1.3819 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3628 1.4643 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.9888 -1.3819 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3628 -1.4643 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 2 1 0 0 5 10 1 0 0 4 11 1 0 0 10 12 1 0 0 7 13 1 0 0 7 14 1 0 0 9 15 1 0 0 9 16 1 0 0 M END > 250.484 > Not available > Tray 9 > 3g > Estimate > (1,1,3,3,6-pentamethyl-2,3-dihydro-1H-benzo[d][1,3]disilol-5-yl)methanol > GBP $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 -1.8787 0.3016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8787 -0.5234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1642 -0.9359 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4498 -0.5234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4498 0.3016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1642 0.7141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1952 -1.0377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9996 -0.8542 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3575 -0.1109 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.9996 0.6324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1952 0.8160 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5907 0.7127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3027 0.3016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5907 1.5348 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1796 -0.1109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5907 0.6011 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5907 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8787 -1.2339 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 3.0018 -1.5348 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 3.3027 -0.4118 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 5 1 0 0 1 12 1 0 0 12 13 1 0 0 12 14 2 0 0 9 15 1 0 0 15 16 2 0 0 15 17 1 0 0 17 18 1 0 0 17 19 1 0 0 17 20 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 17 18 19 20 M SBL 1 1 18 M SMT 1 CF3 M SBV 1 18 -0.4111 0.7120 M END > 1-671 > 285.262 > TAKEDA > Not available > Tray 9 > 77g > Weighed > Powder > White > 1-(7-acetyl-4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2,2,2-trifluoroethanone > GBP > 1 > g > 225 > 5 > g > 875 $$$$ CDXL12 20 21 0 0 0 0 0 0 0 0999 V2000 -1.8787 0.3016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8787 -0.5234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1642 -0.9359 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4498 -0.5234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4498 0.3016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1642 0.7141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1952 -1.0377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9996 -0.8542 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3575 -0.1109 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.9996 0.6324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1952 0.8160 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5907 0.7127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3027 0.3016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5907 1.5348 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1796 -0.1109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5907 0.6011 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5907 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8787 -1.2339 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 3.0018 -1.5348 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 3.3027 -0.4118 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 5 1 0 0 1 12 1 0 0 12 13 1 0 0 12 14 2 0 0 9 15 1 0 0 15 16 2 0 0 15 17 1 0 0 17 18 1 0 0 17 19 1 0 0 17 20 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 17 18 19 20 M SBL 1 1 18 M SMT 1 CF3 M SBV 1 18 -0.4111 0.7120 M END > 285.262 > Not available > Tray 9 > 250mg (+100ml CRUDE) > Estimate > 1-(7-acetyl-4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2,2,2-trifluoroethanone > GBP $$$$ CDXL12 20 22 0 0 0 0 0 0 0 0999 V2000 -0.3548 0.3697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 -0.4553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3596 -0.8678 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0741 -0.4553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0741 0.3697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3596 0.7822 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1846 0.7822 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5971 0.0677 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.5957 1.4941 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.1469 1.5763 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6473 1.7891 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8600 2.5832 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9679 -1.0074 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6324 -1.7611 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1881 -1.6748 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.6324 -2.5832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3443 -2.1721 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2286 1.2077 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.5971 -0.1677 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0158 0.4136 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 2 3 1 0 0 3 4 1 0 0 4 5 1 0 0 5 6 1 0 0 6 1 1 0 0 6 7 1 0 0 7 8 1 0 0 8 4 1 0 0 7 9 2 0 0 6 10 1 0 0 10 11 1 0 0 11 12 2 0 0 2 13 1 0 0 13 14 1 0 0 14 15 1 0 0 15 3 1 0 0 14 16 1 0 0 14 17 1 0 0 11 18 1 0 0 18 20 1 0 0 19 20 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 18 19 20 M SBL 1 1 20 M SMT 1 ^OEt M SBV 1 20 0.5813 0.5813 M END > 286.278 > Not available > Tray 9 > 20g "NEEDS ANALYSIS" > Estimate > Powder > White > Is structure correct? > 2,2-dimethyl-6-oxohexahydro-4,7-methano[1,3]dioxolo[4,5-c]oxepin-7-yl ethyl carbonate > GBP $$$$ CDXL12 23 26 0 0 0 0 0 0 0 0999 V2000 -1.6898 1.6406 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6898 0.8156 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9753 0.4031 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2609 0.8156 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2609 1.6406 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9753 2.0531 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.8038 -0.4039 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0167 -0.4901 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3522 0.2636 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4018 0.4045 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.9753 2.8752 0.0000 R 0 0 0 0 0 0 0 2 0 0 0 0 -0.1969 -1.2870 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9910 -1.4998 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2038 -2.2939 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6224 -2.8752 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1717 -2.6625 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3845 -1.8683 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8136 -0.7036 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0263 -1.4978 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8205 -1.7105 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4018 -1.1292 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1890 -0.3351 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3949 -0.1223 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 3 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 4 1 0 0 2 10 1 0 0 6 11 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 12 17 1 0 0 8 12 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 18 23 1 0 0 8 18 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 12 13 14 15 16 17 M SBL 1 1 19 M SMT 1 ^Ph M SBV 1 19 0.2135 0.7969 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 18 19 20 21 22 23 M SBL 2 1 26 M SMT 2 Ph M SBV 2 26 -0.7969 0.2135 M END > 289.305 > Not available > Tray 9 > 100g > Estimate > Powder > White > GBP $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -2.3449 0.3016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3449 -0.5234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6304 -0.9359 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9159 -0.5234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9159 0.3016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6304 0.7141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2709 -1.0377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5334 -0.8542 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8914 -0.1109 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.5334 0.6324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2709 0.8160 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0568 0.7127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.7688 0.3016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0568 1.5348 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1246 -0.8229 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.9467 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.7688 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3578 -0.1109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3578 -1.5348 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7135 -0.1109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1246 0.6011 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 5 1 0 0 1 12 1 0 0 12 13 1 0 0 12 14 2 0 0 15 16 1 0 0 16 17 1 0 0 16 18 1 0 0 16 19 1 0 0 20 21 2 0 0 15 20 1 0 0 9 20 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 15 16 17 18 19 20 21 M SBL 1 1 22 M SMT 1 Boc M SBV 1 22 -0.8221 0.0000 M END > 1-673 > 289.369 > Not available > Tray 9 > CRUDE > Estimate > tert-butyl 7-acetyl-4,5-dihydro-1H-benzo[d]azepine-3(2H)-carboxylate > GBP $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -2.3449 0.3016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3449 -0.5234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6304 -0.9359 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9159 -0.5234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9159 0.3016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6304 0.7141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2709 -1.0377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5334 -0.8542 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8914 -0.1109 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.5334 0.6324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2709 0.8160 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0568 0.7127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.7688 0.3016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0568 1.5348 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1246 -0.8229 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.9467 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.7688 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3578 -0.1109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3578 -1.5348 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7135 -0.1109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1246 0.6011 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 5 1 0 0 1 12 1 0 0 12 13 1 0 0 12 14 2 0 0 15 16 1 0 0 16 17 1 0 0 16 18 1 0 0 16 19 1 0 0 20 21 2 0 0 15 20 1 0 0 9 20 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 15 16 17 18 19 20 21 M SBL 1 1 22 M SMT 1 Boc M SBV 1 22 -0.8221 0.0000 M END > 1-673 > 289.369 > TAKEDA > Not available > Tray 9 > 96g (+100mg in separate pot) > Weighed > tert-butyl 7-acetyl-4,5-dihydro-1H-benzo[d]azepine-3(2H)-carboxylate > GBP > 1 > g > 225 > 5 > g > 875 $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -2.3449 0.3016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3449 -0.5234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6304 -0.9359 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9159 -0.5234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9159 0.3016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6304 0.7141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2709 -1.0377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5334 -0.8542 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8914 -0.1109 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.5334 0.6324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2709 0.8160 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0568 0.7127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.7688 0.3016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0568 1.5348 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1246 -0.8229 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.9467 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.7688 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3578 -0.1109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3578 -1.5348 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7135 -0.1109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1246 0.6011 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 5 1 0 0 1 12 1 0 0 12 13 1 0 0 12 14 2 0 0 15 16 1 0 0 16 17 1 0 0 16 18 1 0 0 16 19 1 0 0 20 21 2 0 0 15 20 1 0 0 9 20 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 15 16 17 18 19 20 21 M SBL 1 1 22 M SMT 1 Boc M SBV 1 22 -0.8221 0.0000 M END > 1-673 > 289.369 > Not available > Tray 9 > 45g > Weighed > tert-butyl 7-acetyl-4,5-dihydro-1H-benzo[d]azepine-3(2H)-carboxylate > GBP $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -2.3449 0.3016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3449 -0.5234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6304 -0.9359 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9159 -0.5234 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9159 0.3016 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6304 0.7141 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2709 -1.0377 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5334 -0.8542 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8914 -0.1109 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.5334 0.6324 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2709 0.8160 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.0568 0.7127 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.7688 0.3016 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -3.0568 1.5348 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.1246 -0.8229 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.9467 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.7688 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3578 -0.1109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.3578 -1.5348 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7135 -0.1109 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1246 0.6011 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 5 1 0 0 1 12 1 0 0 12 13 1 0 0 12 14 2 0 0 15 16 1 0 0 16 17 1 0 0 16 18 1 0 0 16 19 1 0 0 20 21 2 0 0 15 20 1 0 0 9 20 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 15 16 17 18 19 20 21 M SBL 1 1 22 M SMT 1 Boc M SBV 1 22 -0.8221 0.0000 M END > 1-665 > 290.357 > Not available > Tray 9 > 550mg > Weighed > Powder > White > tert-butyl 7-carbamoyl-4,5-dihydro-1H-benzo[d]azepine-3(2H)-carboxylate > GBP $$$$ CDXL12 21 21 0 0 0 0 0 0 0 0999 V2000 -2.6026 -0.3667 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.6026 -1.1917 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8882 -1.6042 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1737 -1.1917 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1737 -0.3667 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8882 0.0458 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5287 -1.7061 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2756 -1.5225 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6336 -0.7792 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.2756 -0.0359 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5287 0.1477 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.3146 0.0444 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -4.0266 -0.3667 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -3.3146 0.8665 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.8882 0.4714 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.6026 0.8839 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6026 1.7061 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.3146 0.4729 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9036 -0.2391 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 4.0266 0.0618 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 3.7257 1.1849 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 10 1 0 0 10 11 1 0 0 11 5 1 0 0 1 12 1 0 0 12 13 1 0 0 12 14 2 0 0 15 16 1 0 0 16 17 2 0 0 16 18 1 0 0 18 19 1 0 0 18 20 1 0 0 18 21 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 18 19 20 21 M SBL 1 1 18 M SMT 1 CF3 M SBV 1 18 -0.7120 0.4111 M END > 304.265 > Not available > Tray 9 > 4g > Label > Oil > Colourless > 2,3,4,5-tetrahydro-1H-benzo[d]azepine-7-carboxamide 2,2,2-trifluoroacetate > GBP $$$$ CDXL12 21 22 0 0 0 0 0 0 0 0999 V2000 -2.4218 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4218 -0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7098 -1.2332 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9978 -0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9978 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7098 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1338 0.4111 0.0000 Si 0 0 0 0 0 0 0 2 0 0 0 0 -3.8458 0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1338 1.2332 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.8458 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2859 -1.2332 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2859 0.4111 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.4261 -0.0000 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5121 -0.8176 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3162 -0.9886 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7273 -0.2766 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1772 0.3344 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5449 -0.1906 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8793 0.5604 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.0282 -0.8558 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.8458 -0.7698 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 7 8 1 0 0 7 9 1 0 0 7 10 1 0 0 4 11 1 0 0 5 12 1 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 17 1 0 0 17 13 1 0 0 16 18 1 0 0 18 19 2 0 0 18 20 1 0 0 20 21 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 18 19 20 21 M SBL 1 1 19 M SMT 1 CO2Me M SBV 1 19 -0.8176 -0.0859 M END > 2 > 1-452 > 304.413 > Not available > Tray 9 > 7g > Label > methyl 5-(2-methyl-5-(trimethylsilyl)phenoxy)furan-2-carboxylate > GBP > 500 > mg > 135 > 1 > g > 235 $$$$ CDXL12 20 23 0 0 0 0 0 0 0 0999 V2000 -2.4560 0.7462 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4560 -0.0788 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7416 -0.4913 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0271 -0.0788 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0271 0.7462 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7416 1.1587 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2425 -0.3337 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2425 0.3337 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2425 1.0012 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.2425 -1.0012 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0271 -0.7462 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0271 0.0788 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7416 -1.1587 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4560 -0.7462 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4560 0.0788 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7416 0.4913 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7257 0.9988 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7257 -0.9988 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1680 0.4898 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 -3.1680 -0.4898 0.0000 Cl 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 1 0 0 8 9 1 0 0 9 5 1 0 0 7 10 1 0 0 10 11 1 0 0 11 12 2 0 0 12 8 1 0 0 11 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 16 2 0 0 16 12 1 0 0 8 17 1 0 0 7 18 1 0 0 15 19 1 0 0 2 20 1 0 0 M END > 307.171 > Not available > Tray 9 > 4g > Estimate > 3,8-dichloro-4b,9b-dimethyl-4b,9b-dihydrobenzofuro[3,2-b]benzofuran > GBP $$$$ CDXL12 27 30 0 0 0 0 0 0 0 0999 V2000 -2.0650 1.6493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0650 0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3505 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6360 0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6360 1.6493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3505 2.0618 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0760 2.0604 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7880 1.6493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7880 0.8271 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.5024 1.2396 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5024 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0760 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6385 0.0007 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.0760 -0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7904 -0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5024 -0.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7904 -1.6493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5049 -2.0618 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2194 -1.6493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2194 -0.8243 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0040 -1.9042 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.4889 -1.2368 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.0040 -0.5693 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.7769 2.0604 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.4889 1.6493 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.7769 0.4132 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.7769 -0.4089 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 8 9 1 0 0 9 10 1 0 0 9 11 1 0 0 4 12 1 0 0 12 13 2 0 0 12 14 1 0 0 14 15 1 0 0 11 16 1 0 0 15 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 16 2 0 0 16 15 1 0 0 19 21 1 0 0 21 22 1 0 0 22 23 1 0 0 23 20 1 0 0 1 24 1 0 0 24 25 1 0 0 2 26 1 0 0 26 27 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 24 25 M SBL 1 1 27 M SMT 1 ^OMe M SBV 1 27 0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 26 27 M SBL 2 1 29 M SMT 2 ^OMe M SBV 2 29 0.7120 0.4111 M END > 2 > 369.411 > (3) > MP Biomedicals: $55/1g > 35 > Tray 9 > 50g > Estimate > Powder > White > 482-74-6 > Cryptopine > 11,12-dimethoxy-7-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4',5':5,6]benzo[1,2-c]benzo[g]azecin-14(15H)-one > GBP > 1 > g > 30 > 5 > g > 120 > 10 > g > 200 $$$$ CDXL12 23 23 0 0 0 0 0 0 0 0999 V2000 -0.1007 2.1174 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1007 1.2924 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6839 1.0375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1688 1.7049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6839 2.3724 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.9909 1.7049 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4020 2.4169 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.7659 2.6007 0.0000 Br 0 0 0 0 0 0 0 2 0 0 0 0 2.4020 0.9929 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.2241 0.9929 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4156 -1.4762 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.4156 -2.3012 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3690 -2.5561 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8539 -1.8887 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3690 -1.2212 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6761 -1.8887 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0871 -1.1767 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0807 -0.9929 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7952 -1.4054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5097 -1.8179 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2241 -2.2304 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0871 -2.6007 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.9093 -2.6007 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 1 1 0 0 4 6 1 0 0 6 7 2 0 0 1 8 1 0 0 6 9 1 0 0 9 10 1 0 0 11 12 2 0 0 12 13 1 0 0 13 14 2 0 0 14 15 1 0 0 15 11 1 0 0 14 16 1 0 0 16 17 2 0 0 11 18 1 0 0 18 19 1 0 0 19 20 3 0 0 20 21 1 0 0 16 22 1 0 0 22 23 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 OMe M SBV 1 9 -0.4111 0.7120 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 22 23 M SBL 2 1 22 M SMT 2 OMe M SBV 2 22 -0.4111 0.7120 M END > 383.191 > Not available > Tray 9 > 15g > Estimate > methyl 5-(but-2-yn-1-yl)furan-2-carboxylate compound with methyl 5-bromofuran-2-carboxylate (1:1) > GBP $$$$ CDXL12 27 27 0 0 0 0 0 0 0 0999 V2000 -2.4932 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4932 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7787 -1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0643 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0643 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7787 0.4146 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2052 0.4132 0.0000 Si 0 0 0 0 0 0 0 2 0 0 0 0 -3.9172 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2052 1.2354 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.9197 0.8257 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3523 0.4132 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.3597 0.0021 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7837 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4957 0.4132 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0528 -0.7123 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7722 -0.7123 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.8582 1.2101 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.2852 1.2101 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.5702 -0.7947 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.1962 -0.7123 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.0832 1.1277 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 2.7092 1.2101 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 3.2077 0.0021 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7966 -0.7098 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 3.9197 -0.4089 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 3.6187 0.7141 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 1 7 1 0 0 7 8 1 0 0 7 9 1 0 0 7 10 1 0 0 5 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 15 1 0 0 12 16 2 0 0 12 17 2 0 0 13 18 1 0 0 13 19 1 0 0 14 20 1 0 0 14 21 1 0 0 15 22 1 0 0 15 23 1 0 0 15 24 1 0 0 24 25 1 0 0 24 26 1 0 0 24 27 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 24 25 26 27 M SBL 1 1 24 M SMT 1 CF3 M SBV 1 24 -0.7120 0.4111 M END > 1 > 1-615 > 448.377 > Not available > Tray 9 > 55g > Weighed > 3-(trimethylsilyl)phenyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate > GBP > 500 > mg > 120 > 1 > g > 200 > 5 > g > 825 $$$$ CDXL12 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.2361 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.4125 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 0.4125 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -1.2346 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 5 8 1 0 0 1 9 1 0 0 2 10 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 M END > 1 > 0-588A // AFCP 1-026 > 148.086 > KO, APO, MAT (3) > AS-0052 > Apollo: ?380/1g > 340 > Tray-less cpds. > 13g > 105252-95-7 > Perhaps should avoid putting this on same list as the per-fluoro compounds > 2,3,5-trifluoropyridin-4-amine > C5H3F3N2 > GBP > 500 > mg > 215 > 1 > g > 340 $$$$ CDXL12 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.2361 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -1.2346 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 0.4125 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 0.4125 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -1.2346 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 4 8 1 0 0 5 9 1 0 0 1 10 1 0 0 2 11 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 M END > 0-588 // 0-584 // 1-026 > 166.076 > ALF, APO, FLR, MAT, SIG (20) > Apollo: ?12/1g /// TCI UK: ?50/1g /// Sigma: ?30/1g > 30 > Tray-less cpds. > 49g > 1682-20-8 > Perhaps should avoid putting this on same list as the tri-fluoro compounds > 2,3,5,6-tetrafluoropyridin-4-amine > C5H2F4N2 > GBP $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7145 -0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 -1.6486 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7145 -0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -1.6472 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.4265 -0.0001 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -0.0001 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.4265 -1.6472 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0000 1.6486 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 5 8 1 0 0 1 9 1 0 0 2 10 1 0 0 6 11 1 0 0 11 12 3 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > CP-2007 > 176.071 > APO, SIG (2) > Apollo: ?60/1g /// Sigma: ?30/1g /// Need purifcation by sublimation > 30 > Tray-less cpds. > 12g > 2,3,5,6-tetrafluoroisonicotinonitrile > C6F4N2 > GBP > 250 > mg > 20 > 1 > g > 30 $$$$ CDXL12 12 12 0 0 0 0 0 0 0 0999 V2000 -1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 -1.2361 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 1.2361 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 -1.2346 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0705 0.4125 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 -0.8236 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 0.4125 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 -1.7825 -1.2346 0.0000 F 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 6 7 1 0 0 4 8 1 0 0 5 9 1 0 0 8 10 1 0 0 1 11 1 0 0 2 12 1 0 0 V 1 0 V 2 1 V 3 2 V 4 3 V 5 4 V 6 5 V 7 6 V 8 7 V 9 8 V 10 9 V 11 10 V 12 11 M END > 0-585 // 0-589 // ?? > 178.115 > (1) > Available (1) > 200 > Tray-less cpds. > 31g > 2,3,5-trifluoro-6-hydrazinylpyridin-4-amine > C5H5F3N4 > GBP > 100 > mg > 50 > 500 > mg > 150 > 1 > g > 250 $$$$ CDXL12 22 22 0 0 0 0 0 0 0 0999 V2000 0.3572 -1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 -0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7837 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7837 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7837 -1.2332 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4957 -0.8221 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7837 -2.0553 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.4957 -2.4664 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0717 0.0000 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3597 1.2332 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3523 1.6443 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3523 2.4664 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0643 2.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0643 1.2332 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3597 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3523 0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4957 -1.2346 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.4957 -2.0568 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 1 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 7 1 0 0 7 8 2 0 0 8 3 1 0 0 2 9 1 0 0 9 10 2 0 0 9 11 1 0 0 11 12 1 0 0 2 13 1 6 0 13 19 1 0 0 14 15 1 0 0 15 16 1 0 0 15 17 1 0 0 15 18 1 0 0 19 20 2 0 0 14 19 1 0 0 7 21 1 0 0 21 22 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 9 M SMT 1 CO2Me M SBV 1 9 -0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 8 13 14 15 16 17 18 19 20 M SBL 2 1 13 M SMT 2 NHBoc M SBV 2 13 0.0000 -0.8221 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 21 22 M SBL 3 1 21 M SMT 3 ^OMe M SBV 3 21 0.7120 0.4111 M END > 11-1026-1 > 309.358 > Not available > Vishal > 150mg > Weighed > Solid > Brown > (S)-methyl 2-((tert-butoxycarbonyl)amino)-3-(3-methoxyphenyl)propanoate > GBP > 50 > mg > 75 $$$$ CDXL12 23 24 0 0 0 0 0 0 0 0999 V2000 0.6360 -1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3505 -0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0760 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0760 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7904 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5049 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5049 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7904 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2895 0.2564 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.7745 -0.4111 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.2895 -1.0785 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.3505 0.0000 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.6385 1.2332 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.0735 1.6443 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0735 2.4664 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7855 2.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7855 1.2332 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6385 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0735 0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0625 -1.2332 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7745 -0.8221 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0625 -2.0553 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.7745 -2.4664 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 1 3 1 0 0 3 4 1 0 0 4 5 2 0 0 5 6 1 0 0 6 7 1 0 0 7 8 1 0 0 8 3 2 0 0 6 9 2 0 0 9 10 1 0 0 10 11 1 0 0 11 7 2 0 0 2 12 1 6 0 12 18 1 0 0 13 14 1 0 0 14 15 1 0 0 14 16 1 0 0 14 17 1 0 0 18 19 2 0 0 13 18 1 0 0 2 20 1 0 0 20 21 2 0 0 20 22 1 0 0 22 23 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 12 13 14 15 16 17 18 19 M SBL 1 1 13 M SMT 1 NHBoc M SBV 1 13 0.0000 -0.8221 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 20 21 22 23 M SBL 2 1 21 M SMT 2 CO2Me M SBV 2 21 -0.7120 0.4111 M END > 11-1027-2 > 321.328 > Not available > Vishal > 100mg > Weighed > Powder > Brown > (S)-methyl 3-(benzo[c][1,2,5]oxadiazol-5-yl)-2-((tert-butoxycarbonyl)amino)propanoate > GBP > 50 > mg > 75 $$$$ CDXL12 15 14 0 0 0 0 0 0 0 0999 V2000 -0.3585 -1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 -0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0705 -0.8236 0.0000 I 0 0 0 0 0 0 0 2 0 0 0 0 0.3560 0.0000 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 1.2332 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 1.6443 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 2.4664 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7800 2.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7800 1.2332 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3560 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0680 0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0680 -1.2332 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7800 -0.8221 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.0680 -2.0553 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.7800 -2.4664 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 1 0 0 1 3 1 0 0 2 4 1 6 0 4 10 1 0 0 5 6 1 0 0 6 7 1 0 0 6 8 1 0 0 6 9 1 0 0 10 11 2 0 0 5 10 1 0 0 2 12 1 0 0 12 13 2 0 0 12 14 1 0 0 14 15 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 4 5 6 7 8 9 10 11 M SBL 1 1 3 M SMT 1 NHBoc M SBV 1 3 0.0000 -0.8221 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 12 13 14 15 M SBL 2 1 11 M SMT 2 CO2Me M SBV 2 11 -0.7120 0.4111 M END > 11-1017 > 329.132 > SIG, ATL (6) > SIG: ?70/1g; ATL: ?50/1g, ?425/10g > Vishal > 13g > Weighed > Crystals > Off-white > 93267-04-0 > (R)-methyl 2-((tert-butoxycarbonyl)amino)-3-iodopropanoate > GBP > 1 > g > 50 > 5 > g > 210 $$$$ CDXL12 27 28 0 0 0 0 0 0 0 0999 V2000 1.4277 -1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1422 -0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7157 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7157 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7132 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.7132 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0012 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4252 -1.2346 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.1372 -0.8236 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.1372 0.0014 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8517 0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.5662 0.0014 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -3.5662 -0.8236 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.8517 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1422 0.0000 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.4302 1.2332 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 0.7182 1.6443 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7182 2.4664 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0062 2.0553 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0062 1.2332 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4302 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7182 0.0000 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8542 -1.2332 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.5662 -0.8221 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.8542 -2.0553 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.5662 -2.4664 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 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 8 3 1 0 0 7 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 10 1 0 0 2 16 1 6 0 16 22 1 0 0 17 18 1 0 0 18 19 1 0 0 18 20 1 0 0 18 21 1 0 0 22 23 2 0 0 17 22 1 0 0 2 24 1 0 0 24 25 2 0 0 24 26 1 0 0 26 27 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 16 17 18 19 20 21 22 23 M SBL 1 1 17 M SMT 1 NHBoc M SBV 1 17 0.0000 -0.8221 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 24 25 26 27 M SBL 2 1 25 M SMT 2 CO2Me M SBV 2 25 -0.7120 0.4111 M END > 11-1020 > 378.463 > Not available > Not available > Vishal > 400mg > Weighed > Oil > Amber > (S)-methyl 2-((tert-butoxycarbonyl)amino)-3-(3-(morpholinomethyl)phenyl)propanoate > GBP > 50 > mg > 75 > 100 > mg > 115 $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > CP/3V-007 > 200mg > Estimate > Powder > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END > Estimate > Crystals > Yellow $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$ CDXL12 12 13 0 0 0 0 0 0 0 0999 V2000 -1.6359 -0.2052 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.6359 -1.0302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9214 -1.4427 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2070 -1.0302 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2070 -0.2052 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9214 0.2073 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5777 -1.2851 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 1.0626 -0.6177 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.5777 0.0498 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.8317 0.8317 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2816 1.4427 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.6359 1.0026 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 5 1 0 0 9 10 1 0 0 10 11 2 0 0 10 12 1 0 0 M END > CP/3V-016 > 160.173 > Tray 13 > 250mg > Estimate > Powder > White > "Check analysis" $$$$ CDXL12 14 14 0 0 0 0 0 0 0 0999 V2000 -2.0845 0.5091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0845 -0.3159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3701 -0.7284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6556 -0.3159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6556 0.5091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.3701 0.9216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0589 -0.7284 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7733 -0.3159 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7733 0.5091 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.0589 0.9216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0845 0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0845 1.2332 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.0845 -0.4111 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0845 -1.2332 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 10 2 0 0 10 5 1 0 0 11 12 2 0 0 13 11 2 0 0 13 14 2 0 0 M END > CP/3V-043 > 182.218 > Tray 13 > 1g > Estimate > Powder > Brown > polymer $$$$ CDXL12 21 23 0 0 0 0 0 0 0 0999 V2000 -0.3548 -0.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3548 0.4118 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 -0.8214 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7812 -0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4932 -0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4932 -1.6450 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7812 -2.0561 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0692 -1.6450 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0692 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7812 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7812 1.6450 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0692 2.0561 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3572 1.6450 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0692 -0.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7812 -0.8214 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4932 -0.4104 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.4932 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7812 0.8229 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0692 0.4118 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 1 3 1 0 0 4 5 2 0 0 5 6 1 0 0 6 7 2 0 0 7 8 1 0 0 8 9 2 0 0 4 9 1 0 0 1 4 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 10 15 1 0 0 2 10 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 16 21 1 0 0 3 16 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 4 5 6 7 8 9 M SBL 1 1 9 M SMT 1 ^Ph M SBV 1 9 0.7145 0.4125 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 10 11 12 13 14 15 M SBL 2 1 16 M SMT 2 Ph M SBV 2 16 -0.7120 -0.4111 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 16 17 18 19 20 21 M SBL 3 1 23 M SMT 3 Ph M SBV 3 23 -0.7120 -0.4111 M END > CP/3V-003 > 272.344 > Tray 13 > 2.5g > Estimate > Powder > White > mp = 144-5 oC $$$$ CDXL12 23 26 0 0 0 0 0 0 0 0999 V2000 -3.1990 -0.5990 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1990 -1.4240 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4846 -1.8365 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7701 -1.4240 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7701 -0.5990 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.4846 -0.1865 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9855 -1.6789 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5006 -1.0115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9855 -0.3440 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.3216 -1.0115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7326 -0.2995 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5548 -0.2995 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9658 -1.0115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7880 -1.0115 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1990 -0.2995 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7880 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9658 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3216 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7326 1.1245 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3216 1.8365 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5006 1.8365 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9116 1.1245 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5006 0.4125 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 5 1 0 0 8 10 1 0 0 10 11 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 12 17 1 0 0 11 12 1 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 18 23 1 0 0 11 18 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 12 13 14 15 16 17 M SBL 1 1 19 M SMT 1 Ph M SBV 1 19 -0.8221 0.0000 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 18 19 20 21 22 23 M SBL 2 1 26 M SMT 2 ^Ph M SBV 2 26 0.4111 -0.7120 M END > CP/3V-022 > 297.393 > Tray 13 > 1g > Estimate > Powder > Off-white > 3 vials with same structure but differnet melting points $$$$ CDXL12 23 26 0 0 0 0 0 0 0 0999 V2000 -2.5853 1.7812 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5853 0.9562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8708 0.5437 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1564 0.9562 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.1564 1.7812 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8708 2.1937 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3717 0.7013 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.1132 1.3687 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.3717 2.0362 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.9353 1.3687 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3478 0.6542 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1728 0.6542 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5853 1.3687 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1728 2.0832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3478 2.0832 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9367 -0.0577 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1146 -0.0577 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.3478 -0.7697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9367 -1.4817 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3478 -2.1937 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1699 -2.1937 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5810 -1.4817 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.1699 -0.7697 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 5 1 0 0 8 10 1 0 0 10 11 2 0 0 11 12 1 0 0 12 13 2 0 0 13 14 1 0 0 14 15 2 0 0 15 10 1 0 0 11 16 1 0 0 16 17 2 0 0 18 19 2 0 0 19 20 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 18 23 1 0 0 16 18 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 18 19 20 21 22 23 M SBL 1 1 26 M SMT 1 Ph M SBV 1 26 -0.4111 0.7120 M END > CP/3V-017 > 298.338 > Tray 13 > 500mg > Estimate > Crystals > Yellow > mp = 184-5 oC $$$$ CDXL12 25 27 0 0 0 0 0 0 0 0999 V2000 -3.6603 1.1726 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.6603 0.3476 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9458 -0.0649 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2314 0.3476 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2314 1.1726 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.9458 1.5851 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4467 0.0926 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -0.9618 0.7601 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.4467 1.4275 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.1397 0.7601 0.0000 D 0 0 0 0 0 0 0 2 0 0 0 0 1.5243 0.8221 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.5243 1.6471 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.5243 -0.0029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8124 -0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1004 -0.0029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6116 -0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6116 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1004 -1.6471 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8124 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2363 -0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2363 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9483 -1.6471 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.6603 -1.2361 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.6603 -0.4139 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.9483 -0.0029 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1 2 2 0 0 2 3 1 0 0 3 4 2 0 0 4 5 1 0 0 5 6 2 0 0 6 1 1 0 0 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 5 1 0 0 8 10 1 0 0 11 12 2 0 0 11 13 2 0 0 14 15 2 0 0 15 16 1 0 0 16 17 2 0 0 17 18 1 0 0 18 19 2 0 0 14 19 1 0 0 13 14 1 0 0 20 21 2 0 0 21 22 1 0 0 22 23 2 0 0 23 24 1 0 0 24 25 2 0 0 20 25 1 0 0 13 20 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 14 15 16 17 18 19 M SBL 1 1 20 M SMT 1 ^Ph M SBV 1 20 0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 20 21 22 23 24 25 M SBL 2 1 27 M SMT 2 Ph M SBV 2 27 -0.7120 0.4111 M END > CP/3V-060 > 314.355 > Tray 13 > 200mg > Estimate > Powder > Off-white $$$$ CDXL12 26 27 0 0 0 0 0 0 0 0999 V2000 -3.9401 0.5321 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.9401 -0.2929 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2257 -0.7054 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5112 -0.2929 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.5112 0.5321 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.2257 0.9446 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7266 -0.5478 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 -1.2416 0.1196 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7266 0.7870 0.0000 S 0 0 0 0 0 0 0 2 0 0 0 0 -0.4166 0.1196 0.0000 D 0 0 0 0 0 0 0 2 0 0 0 0 1.0872 0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.0872 -0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8017 -0.6195 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5162 -0.2070 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.5162 0.6180 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8017 1.0305 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8017 1.8527 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 1.8017 -1.4416 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 1.0897 -1.8527 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 2.5137 -1.8527 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 3.2281 1.0291 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 3.9401 0.6180 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 3.2281 1.8512 0.0000 O 0 5 0 0 0 0 0 2 0 0 0 0 0.3752 1.0291 0.0000 N 0 3 0 0 0 0 0 2 0 0 0 0 0.3752 1.8512 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.3368 0.6180 0.0000 O 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 4 7 1 0 0 7 8 2 0 0 8 9 1 0 0 9 5 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 16 11 1 0 0 16 17 1 0 0 13 18 1 0 0 18 19 2 0 0 18 20 1 0 0 15 21 1 0 0 21 22 2 0 0 21 23 1 0 0 11 24 1 0 0 24 25 2 0 0 24 26 1 0 0 M CHG 8 7 1 17 -1 18 1 20 -1 21 1 23 -1 24 1 26 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 18 19 20 M SBL 1 1 19 M SMT 1 NO2 M SBV 1 19 0.0000 0.8221 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 21 22 23 M SBL 2 1 22 M SMT 2 NO2 M SBV 2 22 -0.7120 -0.4111 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 3 24 25 26 M SBL 3 1 25 M SMT 3 ^NO2 M SBV 3 25 0.7120 -0.4111 M END > CP/3V-059 > 365.296 > Tray 13 > 500mg > Estimate > Powder > Off-white > mp = 160-1 oC $$$$ CDXL12 36 40 0 0 0 0 0 0 0 0999 V2000 -3.1012 0.0565 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -3.1012 -0.7685 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3166 -1.0234 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -1.8316 -0.3560 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3166 0.3114 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 -2.0625 1.0933 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0095 -0.3560 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5984 0.3560 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -0.5984 -1.0680 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2237 0.3560 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6348 1.0680 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6348 -0.3560 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -1.0095 -1.7800 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8316 -1.7800 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2427 -2.4920 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.8316 -3.2040 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0095 -3.2040 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5984 -2.4920 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2237 -1.0680 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6348 -1.7800 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4569 -1.7800 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8680 -1.0680 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4569 -0.3560 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6348 -0.3560 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2237 1.7800 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6348 2.4920 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.2237 3.2040 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5984 3.2040 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.0095 2.4920 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5984 1.7800 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4569 1.0680 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8680 0.3560 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6901 0.3560 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 3.1012 1.0680 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.6901 1.7800 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.8680 1.7800 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 1 1 0 0 5 6 1 0 0 4 7 1 0 0 7 8 1 0 0 7 9 2 0 0 8 10 1 0 0 10 11 1 0 0 10 12 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 9 13 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 9 19 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 11 25 1 0 0 31 32 2 0 0 32 33 1 0 0 33 34 2 0 0 34 35 1 0 0 35 36 2 0 0 31 36 1 0 0 11 31 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 13 14 15 16 17 18 M SBL 1 1 19 M SMT 1 ^Ph M SBV 1 19 0.4111 0.7120 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 19 20 21 22 23 24 M SBL 2 1 26 M SMT 2 Ph M SBV 2 26 -0.8221 0.0000 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 25 26 27 28 29 30 M SBL 3 1 33 M SMT 3 ^Ph M SBV 3 33 0.4111 -0.7120 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 6 31 32 33 34 35 36 M SBL 4 1 40 M SMT 4 Ph M SBV 4 40 -0.8221 0.0000 M END > CP/3V-011 > 470.561 > Tray 13 > 15g > Estimate > Powder > White > 2 jars $$$$ CDXL12 40 46 0 0 0 0 0 0 0 0999 V2000 -2.6048 0.3581 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.3498 -0.4265 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.5428 -0.5980 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9908 0.0151 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2457 0.7997 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0527 0.9712 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.1658 0.0151 0.0000 N 0 0 0 0 0 0 0 2 0 0 0 0 0.0891 0.7997 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.5783 1.2846 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 -2.8999 -1.0375 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3862 -0.5980 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1932 -0.4265 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.4481 0.3581 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.8961 0.9712 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.1322 -1.3799 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2523 0.5291 0.0000 O 0 0 0 0 0 0 0 2 0 0 0 0 1.5071 1.5213 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.2890 1.2673 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.8999 1.8174 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.7290 2.6216 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.9471 2.8756 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3361 2.3255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.7252 1.7754 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.3361 2.3255 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.1652 3.1297 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.3833 3.3837 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.2277 2.8336 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.0567 2.0295 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.6823 -1.9909 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.4282 -2.7728 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 0.9783 -3.3837 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.7825 -3.2128 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 2.0366 -2.4309 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 1.4865 -1.8199 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.6720 -1.5508 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.2221 -0.9399 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.0263 -1.1108 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -2.2803 -1.8927 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -1.7302 -2.5037 0.0000 C 0 0 0 0 0 0 0 2 0 0 0 0 -0.9261 -2.3327 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 1 0 0 9 5 1 0 0 2 10 1 0 0 7 11 1 0 0 11 12 1 0 0 12 13 1 0 0 13 14 1 0 0 14 8 1 0 0 11 15 2 0 0 13 16 2 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 14 17 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 14 23 1 0 0 29 30 2 0 0 30 31 1 0 0 31 32 2 0 0 32 33 1 0 0 33 34 2 0 0 29 34 1 0 0 15 29 1 0 0 35 36 2 0 0 36 37 1 0 0 37 38 2 0 0 38 39 1 0 0 39 40 2 0 0 35 40 1 0 0 15 35 1 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 17 18 19 20 21 22 M SBL 1 1 25 M SMT 1 Ph M SBV 1 25 -0.6110 -0.5501 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 23 24 25 26 27 28 M SBL 2 1 32 M SMT 2 ^Ph M SBV 2 32 0.1709 -0.8042 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 29 30 31 32 33 34 M SBL 3 1 39 M SMT 3 Ph M SBV 3 39 -0.5501 0.6110 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 6 35 36 37 38 39 40 M SBL 4 1 46 M SMT 4 ^Ph M SBV 4 46 0.8042 0.1709 M END > CP/3V-063a > 521.604 > Tray 13 > 250mg > Estimate > Crystals > White > mp = 187-8 oC $$$$