27 31 0 0 0 0 999 V2000 1.3325 -3.2873 0.0000 O 0 0 2.0000 -2.2900 0.0000 C 0 0 3 0 0 0 1.2700 -1.0400 0.0000 C 0 0 2.0600 0.2200 0.0000 C 0 0 3.5700 0.1400 0.0000 C 0 0 1 0 0 0 3.0333 1.2133 0.0000 O 0 0 4.3000 1.3800 0.0000 C 0 0 1 0 0 0 5.7800 1.3300 0.0000 C 0 0 6.4800 0.0200 0.0000 C 0 0 7.9700 0.0200 0.0000 C 0 0 8.7200 -1.2400 0.0000 C 0 0 7.9300 -2.4700 0.0000 C 0 0 8.4503 -3.5513 0.0000 O 0 0 6.4200 -2.4500 0.0000 C 0 0 4.8400 -3.3800 0.0000 O 0 0 3.5000 -2.3300 0.0000 C 0 0 3 0 0 0 4.2600 -1.1100 0.0000 C 0 0 1 0 0 0 5.1200 0.0000 0.0000 C 0 0 5.1700 2.6400 0.0000 C 0 0 3.6300 2.6400 0.0000 N 0 0 2.3776 3.4450 0.0000 C 0 0 2.4474 4.9442 0.0000 C 0 0 1.4374 6.0038 0.0000 C 0 0 2.5487 7.0113 0.0000 C 0 0 3.5562 5.9000 0.0000 C 0 0 5.6700 -1.1900 0.0000 C 0 0 11.2200 1.6057 0.0000 Cl 0 0 2 1 1 4 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 6 5 7 1 0 7 8 1 6 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 16 15 1 4 16 2 1 0 16 17 1 0 17 5 1 0 17 18 1 6 18 19 1 0 19 20 1 0 20 7 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 22 1 0 17 26 1 0 26 14 2 0 26 9 1 0 M END > SAM001247063 > OC1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5OC1[C@]2(CCN3CC6CCC6)c54.Cl > CPD000449281 > 23581814 > NGP-104-01 > C21H27NO4.HCl > 393.9122 > 357.4513 > 357.1940 > Tocris Bioscience > 100313 > NCP002237 > A02 > DMSO > 10.0 > mM > 50.0 > uL > 46386933 > 29-SEP-2011 > 3 > 5 > 1 > 3.1E-3 > 99.7 > SUPPLIER_QC_DATA > 16-NOV-2007 > CPD000449281 Nalbuphine > 6 > 73.16 $$$$ 22 23 0 0 1 0 999 V2000 7.4196 -6.4563 0.0000 C 0 0 6.5256 -5.6559 0.0000 C 0 0 5.1017 -6.1218 0.0000 N 0 0 4.6332 -7.5468 0.0000 C 0 0 3.1332 -7.5416 0.0000 C 0 0 2.6747 -6.1134 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 1 0 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 O 0 0 1.0432 -3.5993 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 1 1 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 12 1 0 20 21 1 0 21 22 1 0 M END > SAM001247072 > CCN1CCC[C@H]1CNC(=O)c2c(O)c(Cl)cc(Cl)c2OC > CPD000449275 > 3033769 > NGP-104-01 > C15H20Cl2N2O3 > 347.2426 > 347.2426 > 346.0850 > Tocris Bioscience > 100155 > NCP002237 > B02 > DMSO > 10.0 > mM > 50.0 > uL > 46386981 > 29-SEP-2011 > 2 > 5 > 4 > 1.0E-4 > 98.5 > SUPPLIER_QC_DATA > 16-NOV-2007 > 3.20 > CPD000449275 Raclopride > 2 > 61.80 > -3.45 $$$$ 23 23 0 0 0 0 999 V2000 -3.9064 -4.3824 0.0000 C 0 0 -2.8596 -3.7958 0.0000 O 0 0 -2.8394 -2.2951 0.0000 C 0 0 -4.1299 -1.5304 0.0000 C 0 0 -4.1129 -0.0305 0.0000 C 0 0 -5.1453 0.5812 0.0000 N 0 0 -2.8055 0.7047 0.0000 C 0 0 -2.7919 1.9047 0.0000 Cl 0 0 -1.5150 -0.0599 0.0000 C 0 0 -1.5319 -1.5599 0.0000 C 0 0 -0.2392 -2.3223 0.0000 C 0 0 -0.2507 -3.5223 0.0000 O 0 0 1.0679 -1.5848 0.0000 N 0 0 2.3652 -2.3502 0.0000 C 0 0 3 0 0 0 2.3502 -3.9220 0.0000 C 0 0 3.7124 -4.7004 0.0000 N 0 0 5.0746 -3.9070 0.0000 C 0 0 5.0746 -2.3203 0.0000 C 0 0 3.7124 -1.5269 0.0000 C 0 0 3.1735 -2.6646 0.0000 C 0 0 4.2214 -3.2933 0.0000 C 0 0 10.0746 -1.2475 0.0000 O 0 0 7.5746 -1.2475 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 3 1 0 10 11 1 0 11 12 2 0 11 13 1 0 14 13 1 4 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 14 1 0 19 20 1 0 20 21 1 0 21 16 1 0 M END > SAM001247069 > COc1cc(N)c(Cl)cc1C(=O)NC2CN3CCC2CC3.O.Cl > CPD000449271 > 19849157 > NGP-104-01 > C15H20ClN3O2.H2O.HCl > 364.2731 > 309.7969 > 309.1244 > Tocris Bioscience > 100111 > NCP002237 > C02 > DMSO > 10.0 > mM > 50.0 > uL > 46386978 > 29-SEP-2011 > 3 > 5 > 3 > 4.1E-1 > 99.6 > SUPPLIER_QC_DATA > 16-NOV-2007 > CPD000449271 Zacopride > 3 > 67.59 $$$$ 21 22 0 0 0 0 999 V2000 4.1404 -0.0031 0.0000 C 0 0 2.9404 0.0000 0.0000 N 0 0 2.2325 -1.4158 0.0000 C 0 0 0.7442 -1.6517 0.0000 C 0 0 0.0000 -0.7623 0.0000 C 0 0 -1.4884 -1.5247 0.0000 C 0 0 -2.8315 -0.7623 0.0000 C 0 0 -3.8685 -1.3662 0.0000 Br 0 0 -2.8315 0.7623 0.0000 C 0 0 -3.8685 1.3662 0.0000 O 0 0 -1.4884 1.5247 0.0000 C 0 0 0.0000 0.7623 0.0000 C 0 0 0.7805 1.6880 0.0000 C 0 0 3 0 0 0 2.2507 1.3976 0.0000 C 0 0 0.2833 3.1040 0.0000 C 0 0 1.2528 4.2482 0.0000 C 0 0 0.7464 5.6602 0.0000 C 0 0 -0.7296 5.9276 0.0000 C 0 0 -1.6992 4.7831 0.0000 C 0 0 -1.1928 3.3712 0.0000 C 0 0 6.9412 2.1380 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 5 1 0 12 13 1 0 13 14 1 0 14 2 1 0 13 15 1 4 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > SAM001247068 > CN1CCc2cc(Br)c(O)cc2C(C1)c3ccccc3.Br > CPD000449276 > 23581817 > NGP-104-01 > C17H18BrNO.HBr > 413.1530 > 332.2411 > 331.0571 > Tocris Bioscience > 100174 > NCP002237 > D02 > DMSO > 10.0 > mM > 50.0 > uL > 46386977 > 29-SEP-2011 > 1 > 2 > 1 > 5.2E-3 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > CPD000449276 SKF 83566 > 3 > 23.47 $$$$ 19 20 0 0 1 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 2.1852 -2.6281 0.0000 C 0 0 2 0 0 0 1.2071 -3.7498 0.0000 O 0 0 1.9971 -5.0249 0.0000 C 0 0 2 0 0 0 1.4277 -6.4107 0.0000 C 0 0 0.2385 -6.5715 0.0000 O 0 0 3.4539 -4.6676 0.0000 C 0 0 3.5643 -3.1717 0.0000 C 0 0 2 0 0 0 4.5805 -2.5334 0.0000 O 0 0 7.3352 -1.7989 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 2 1 0 10 6 2 0 11 7 1 1 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 13 16 1 0 16 17 1 0 17 11 1 0 17 18 1 1 M END > SAM001246964 > Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)C[C@@H]3O.O > CPD000449316 > 23581797 > NGP-104-01 > C10H13N5O3.0.25H2O > 255.7495 > 251.2457 > 251.1018 > Tocris Bioscience > 101399 > NCP002237 > E02 > DMSO > 10.0 > mM > 50.0 > uL > 46386791 > 29-SEP-2011 > 4 > 8 > 2 > 6.7E-2 > 99.8 > SUPPLIER_QC_DATA > 16-NOV-2007 > CPD000449316 3'-deoxydenosine > 3 > 119.31 $$$$ 29 29 0 0 0 0 999 V2000 15.1248 -23.7908 0.0000 C 0 0 14.2598 -23.2891 0.0000 C 0 0 14.2619 -21.7882 0.0000 C 0 0 12.9637 -21.0352 0.0000 C 0 0 12.9658 -19.5343 0.0000 C 0 0 11.6676 -18.7813 0.0000 C 0 0 11.6698 -17.2804 0.0000 C 0 0 12.9701 -16.5310 0.0000 C 0 0 12.9722 -15.0302 0.0000 C 0 0 14.2726 -14.2808 0.0000 C 0 0 15.5722 -15.0314 0.0000 C 0 0 16.8726 -14.2821 0.0000 C 0 0 18.1722 -15.0327 0.0000 C 0 0 18.1729 -16.5335 0.0000 C 0 0 19.4726 -17.2841 0.0000 C 0 0 19.4733 -18.7849 0.0000 C 0 0 18.1744 -19.5368 0.0000 C 0 0 18.1751 -21.0376 0.0001 C 0 0 16.8762 -21.7895 0.0001 C 0 0 16.8769 -23.2903 0.0001 C 0 0 17.9166 -23.8895 0.0001 O 0 0 15.5780 -24.0422 0.0001 N 0 0 15.5787 -25.5430 0.0001 C 0 0 14.2816 -26.2963 0.0001 C 0 0 14.2854 -27.7963 0.0001 C 0 0 15.5863 -28.5430 0.0001 C 0 0 15.5894 -29.7430 0.0001 O 0 0 16.8834 -27.7897 0.0001 C 0 0 16.8796 -26.2897 0.0001 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 23 1 0 M END > SAM001246965 > CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(O)cc1 > CPD000449274 > 6604822 > NGP-104-01 > C26H37NO2 > 395.5875 > 395.5875 > 395.2824 > Tocris Bioscience > 100122 > NCP002237 > F02 > DMSO > 10.0 > mM > 50.0 > uL > 46386792 > 29-SEP-2011 > 2 > 3 > 8 > 1.1E-6 > 99.1 > SUPPLIER_QC_DATA > 16-NOV-2007 > CPD000449274 AM 404 > 1 > 49.33 $$$$ 16 16 0 0 1 0 999 V2000 1.1385 -3.3418 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1 0 0 0 1.2135 0.3943 0.0000 C 0 0 1 0 0 0 2.6394 0.8543 0.0000 C 0 0 3.7533 -0.1515 0.0000 C 0 0 3.5751 -1.6281 0.0000 C 0 0 4.9433 -2.2430 0.0000 N 0 0 5.9509 -1.1317 0.0000 C 0 0 5.2054 0.1699 0.0000 N 0 0 5.6908 1.2674 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 8.4509 -1.0370 0.0000 Cl 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 1 0 4 12 1 0 12 13 1 0 13 14 1 0 14 3 1 0 14 15 2 0 M END > SAM001246962 > CC[C@H]1[C@@H](Cc2cncn2C)COC1=O.Cl > CPD000059053 > 5909 > NGP-104-01 > C11H16N2O2.HCl > 244.7221 > 208.2612 > 208.1211 > Tocris Bioscience > 101761 > NCP002237 > G02 > DMSO > 10.0 > mM > 50.0 > uL > 46386789 > 29-SEP-2011 > 0 > 4 > 2 > 4.8E-2 > 98.7 > SUPPLIER_QC_DATA > 16-NOV-2007 > 1.15 > CPD000059053 PILOCARPINE HYDROCHLORIDE > 2 > 44.12 > -2.00 $$$$ 25 26 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 3 0 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.0438 3.5984 0.0000 O 0 0 1.2946 3.7547 0.0000 O 0 0 1.2921 4.9547 0.0000 C 0 0 2.2637 1.8997 0.0000 C 0 0 1.7485 3.3085 0.0000 C 0 0 2.7108 4.4591 0.0000 C 0 0 4.1885 4.2009 0.0000 C 0 0 4.7037 2.7922 0.0000 C 0 0 3.7414 1.6416 0.0000 C 0 0 3.7469 0.1408 0.0000 N 0 3 4.7880 -0.4560 0.0000 O 0 0 2.8826 -0.3621 0.0000 O 0 5 3.4642 -1.0046 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 5 16 1 4 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 23 2 0 22 24 1 0 3 25 1 0 M CHG 2 22 1 24 -1 M END > SAM001246963 > CO/C(=C\1/C(C(=C(C)N=C1C)C(=O)OC)c2ccccc2[N+](=O)[O-])/O > CPD000058291 > 4485 > NGP-104-01 > C17H18N2O6 > 346.3408 > 346.3408 > 346.1164 > Tocris Bioscience > 101709 > NCP002237 > H02 > DMSO > 10.0 > mM > 50.0 > uL > 46386790 > 29-SEP-2011 > 1 > 8 > 4 > 1.4E-4 > 98.6 > SUPPLIER_QC_DATA > 16-NOV-2007 > 2.43 > CPD000058291 NIFEDIPINE > 2 > 111.26 > -3.97 $$$$ 18 19 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3 0 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 1.5548 -3.6021 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 F 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 2 1 1 4 2 3 1 0 3 4 2 0 3 5 1 0 2 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 6 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > SAM001246961 > CC(C(=O)O)c1ccc(c(F)c1)c2ccccc2 > CPD000042823 > 3394 > NGP-104-01 > C15H13FO2 > 244.2662 > 244.2662 > 244.0899 > Tocris Bioscience > 101507 > NCP002237 > A03 > DMSO > 10.0 > mM > 50.0 > uL > 46386788 > 29-SEP-2011 > 1 > 2 > 2 > 6.2E-2 > 99.5 > SUPPLIER_QC_DATA > 16-NOV-2007 > 3.57 > CPD000042823 Flurbiprofen 5104-49-4 > 2 > 37.30 > -3.99 $$$$ 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 2 1 0 9 10 1 0 M END > SAM001247015 > Cc1c(O)c(=O)ccn1C > CPD000059136 > 2972 > NGP-104-01 > C7H9NO2 > 139.1545 > 139.1545 > 139.0633 > Tocris Bioscience > 101427 > NCP002237 > B03 > DMSO > 10.0 > mM > 50.0 > uL > 46386865 > 29-SEP-2011 > 1 > 3 > 0 > 3.6E-1 > 99.8 > SUPPLIER_QC_DATA > 16-NOV-2007 > -0.60 > CPD000059136 3-HYDROXY-1,2-DIMETHYL-4(1H)-PYRIDONE > 1 > 42.23 > 0.28 $$$$ 31 33 0 0 0 0 999 V2000 -2.5546 6.9627 0.0000 C 0 0 -1.9775 5.9106 0.0000 N 0 0 -2.7559 4.6283 0.0000 C 0 0 -2.0346 3.3131 0.0000 C 0 0 -0.5312 3.2789 0.0000 N 0 0 0.2434 4.5624 0.0000 C 0 0 -0.4779 5.8776 0.0000 C 0 0 0.1244 1.9290 0.0000 C 0 0 1.6490 1.9290 0.0000 N 0 0 2.5823 0.7000 0.0000 C 0 0 4.0135 1.1200 0.0000 C 0 0 5.1180 0.0933 0.0000 C 0 0 4.7913 -1.3067 0.0000 C 0 0 3.3446 -1.7734 0.0000 C 0 0 2.2245 -0.7311 0.0000 C 0 0 0.8711 -1.3689 0.0000 O 0 0 -0.4667 -0.7156 0.0000 C 0 0 -1.5712 -1.7423 0.0000 C 0 0 -3.0179 -1.2445 0.0000 C 0 0 -3.3290 0.1556 0.0000 C 0 0 -4.4762 0.5077 0.0000 Cl 0 0 -2.2245 1.1978 0.0000 C 0 0 -0.7934 0.7623 0.0000 C 0 0 8.9180 4.3015 0.0000 O 0 0 8.9180 3.1015 0.0000 C 0 0 7.8786 2.5018 0.0000 O 0 0 10.2180 2.3515 0.0000 C 0 0 11.5180 3.1015 0.0000 C 0 0 12.8180 2.3515 0.0000 C 0 0 13.8574 2.9512 0.0000 O 0 0 12.8180 1.1515 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 8 1 0 23 17 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 M END > SAM001247061 > CN1CCN(CC1)C2=Nc3ccccc3Oc4ccc(Cl)cc24.OC(=O)CCC(=O)O > CPD000058470 > 71399 > NGP-104-01 > C18H18ClN3O.C4H6O4 > 445.9025 > 327.8145 > 327.1138 > Tocris Bioscience > 100738 > NCP002237 > C03 > DMSO > 10.0 > mM > 50.0 > uL > 46386931 > 29-SEP-2011 > 0 > 4 > 1 > 2.6E-4 > 99.8 > SUPPLIER_QC_DATA > 16-NOV-2007 > 3.19 > CPD000058470 > 4 > 28.07 > -3.50 $$$$ 22 23 0 0 1 0 999 V2000 -2.9730 -4.4693 0.0000 C 0 0 -3.6016 -3.4471 0.0000 O 0 0 -2.8900 -2.1300 0.0000 C 0 0 -3.6900 -0.8600 0.0000 C 0 0 -2.9600 0.3900 0.0000 C 0 0 -1.4800 0.3900 0.0000 C 0 0 -0.7800 1.6800 0.0000 C 0 0 0.6500 1.7000 0.0000 C 0 0 1 0 0 0 1.4200 0.4600 0.0000 C 0 0 1 0 0 0 2.9000 0.5000 0.0000 C 0 0 3.6800 -0.7900 0.0000 C 0 0 2.9700 -2.0400 0.0000 C 0 0 1.4800 -2.0400 0.0000 C 0 0 0.7000 -0.8000 0.0000 C 0 0 2 0 0 0 -0.1200 0.2700 0.0000 C 0 0 -0.1900 2.9600 0.0000 C 0 0 1.3400 2.9600 0.0000 N 0 0 2.3844 3.5510 0.0000 C 0 0 -0.6700 -0.8400 0.0000 C 0 0 -1.4200 -2.1000 0.0000 C 0 0 8.6800 -0.5178 0.0000 O 0 0 6.1800 -0.5178 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 7 1 6 8 9 1 0 9 10 1 1 10 11 1 0 11 12 1 0 12 13 1 0 14 13 1 6 14 9 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 8 1 0 17 18 1 0 14 19 1 0 19 6 1 0 19 20 2 0 20 3 1 0 M END > SAM001247062 > COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1.O.Br > CPD000326694 > 5462351 > NGP-104-01 > C18H25NO.H2O.HBr > 370.3313 > 271.4041 > 271.1936 > Tocris Bioscience > 101433 > NCP002237 > D03 > DMSO > 10.0 > mM > 50.0 > uL > 46386932 > 29-SEP-2011 > 0 > 2 > 1 > 6.0E-3 > 99.7 > SUPPLIER_QC_DATA > 16-NOV-2007 > 3.75 > CPD000326694 d-3-Methoxy-N-methylmorphinan hydrobromide > 4 > 12.47 > -4.51 $$$$ 21 23 0 0 1 0 999 V2000 -5.1975 -0.4415 0.0000 C 0 0 -5.1941 0.7585 0.0000 N 0 0 -3.8927 1.5061 0.0000 C 0 0 -3.8884 3.0069 0.0000 C 0 0 -2.5870 3.7544 0.0000 C 0 0 2 0 0 0 -1.2906 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -2.5811 5.2553 0.0000 C 0 0 -1.3667 6.1137 0.0000 C 0 0 -1.8286 7.5408 0.0000 C 0 0 -3.3286 7.5425 0.0000 C 0 0 -3.7937 6.1164 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 11 1 0 5 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 17 1 0 M END > SAM001247059 > CNCC[C@H](Oc1cccc2ccccc12)c3cccs3 > CPD000449282 > 60835 > NGP-104-01 > C18H19NOS > 297.4161 > 297.4161 > 297.1187 > Tocris Bioscience > 100318 > NCP002237 > E03 > DMSO > 10.0 > mM > 50.0 > uL > 46386929 > 29-SEP-2011 > 1 > 2 > 3 > 2.2E-2 > 99.5 > SUPPLIER_QC_DATA > 16-NOV-2007 > CPD000449282 Duloxetine > 3 > 21.26 $$$$ 27 28 0 0 0 0 999 V2000 -1.3116 -4.9403 0.0000 C 0 0 -1.3074 -3.7403 0.0000 C 0 0 -2.3448 -3.1371 0.0000 O 0 0 -0.0048 -2.9949 0.0000 S 0 0 1.2925 -3.7494 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3 0 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 3.8912 -5.2578 0.0000 N 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 4.1470 -8.1099 0.0000 O 0 0 6.4855 -8.2648 0.0000 O 0 0 6.4833 -9.7656 0.0000 C 0 0 7.7815 -10.5187 0.0000 C 0 0 7.7816 -12.0187 0.0000 C 0 0 9.0806 -12.7688 0.0000 C 0 0 10.3797 -12.0188 0.0000 C 0 0 10.3797 -10.5188 0.0000 C 0 0 9.0807 -9.7688 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 6 5 1 4 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 6 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 M END > SAM001247060 > CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc2ccccc2 > CPD000449320 > 107751 > NGP-104-01 > C21H23NO4S > 385.4793 > 385.4793 > 385.1347 > Tocris Bioscience > 101458 > NCP002237 > F03 > DMSO > 10.0 > mM > 50.0 > uL > 46386930 > 29-SEP-2011 > 1 > 5 > 6 > 2.9E-5 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > CPD000449320 Glycine, N-[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]-,phenylmethyl ester [CAS] > 2 > 72.47 $$$$ 20 21 0 0 0 0 999 V2000 6.2387 -0.8917 0.0000 Na 0 0 5.2003 -1.4932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 3.8969 0.4545 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3092 -5.2494 0.0000 C 0 0 -0.2720 -5.8530 0.0000 Cl 0 0 -2.6108 -5.9949 0.0000 C 0 0 -3.9072 -5.2404 0.0000 C 0 0 -3.9020 -3.7404 0.0000 C 0 0 -2.6004 -2.9949 0.0000 C 0 0 -2.5963 -1.7949 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 M END > SAM001247057 > [Na]OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl > CPD000449318 > 5018304 > NGP-104-01 > C14H10Cl2NNaO2 > 318.1352 > 318.1352 > 316.9986 > Tocris Bioscience > 101435 > NCP002237 > G03 > DMSO > 10.0 > mM > 50.0 > uL > 46386927 > 29-SEP-2011 > 1 > 3 > 3 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > 4.75 > CPD000449318 Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-, monosodium salt [CAS] > 2 > 38.33 > -4.84 $$$$ 23 26 0 0 1 0 999 V2000 2.2604 4.6358 0.0000 C 0 0 3.3007 4.0378 0.0000 C 0 0 4.3386 4.6401 0.0000 O 0 0 3.3032 2.5367 0.0000 C 0 0 1 0 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 1 0 0 0 0.8030 -0.3650 0.0000 C 0 0 2 0 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 1 0 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 1 0 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2 0 0 0 2.0413 2.9885 0.0000 C 0 0 1 2 1 0 2 3 2 0 4 2 1 1 4 5 1 0 5 6 1 0 7 6 1 1 7 8 1 0 8 9 1 6 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 11 1 0 17 18 1 1 17 19 1 0 19 8 1 0 19 20 1 1 20 21 1 0 21 22 1 0 22 4 1 0 22 7 1 0 22 23 1 1 M END > SAM001247039 > CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C > CPD000058345 > 5994 > NGP-104-01 > C21H30O2 > 314.4698 > 314.4698 > 314.2245 > Tocris Bioscience > 101771 > NCP002237 > H03 > DMSO > 10.0 > mM > 50.0 > uL > 46386909 > 29-SEP-2011 > 0 > 2 > 1 > 2.1E-5 > 99.4 > SUPPLIER_QC_DATA > 16-NOV-2007 > 3.58 > CPD000058345 PROGESTERONE > 4 > 34.14 > -4.77 $$$$ 20 20 0 0 0 0 999 V2000 -0.1779 -3.7398 0.0000 N 0 0 1.0157 -3.6164 0.0000 C 0 0 1.7191 -4.5887 0.0000 N 0 0 1.6281 -2.2462 0.0000 N 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -0.0031 2.7742 0.0000 C 0 0 -1.3040 3.5228 0.0000 S 0 0 -1.3071 5.0236 0.0000 C 0 0 -2.6079 5.7721 0.0000 C 0 0 -2.6111 7.2729 0.0000 C 0 0 -1.5729 7.8748 0.0000 N 0 0 -3.9119 8.0215 0.0000 N 0 0 -3.9150 9.5223 0.0000 S 0 0 -4.9551 10.1208 0.0000 O 0 0 -3.9169 10.7223 0.0000 O 0 0 -2.8768 10.1241 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 S 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 7 19 2 0 19 20 1 0 20 5 1 0 M END > SAM001247033 > NC(=N)Nc1nc(CSCCC(=N)NS(=O)(=O)N)cs1 > CPD000058961 > 5702160 > NGP-104-01 > C8H15N7O2S3 > 337.4337 > 337.4337 > 337.0449 > Tocris Bioscience > 101156 > NCP002237 > A04 > DMSO > 10.0 > mM > 50.0 > uL > 46386903 > 29-SEP-2011 > 8 > 9 > 5 > 1.8E-2 > 98.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > -0.24 > CPD000058961 FAMOTIDINE 76824-35-6 > 1 > 170.83 > -3.49 $$$$ 15 15 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -6.2352 0.8946 0.0000 Cl 0 0 -3.8967 0.7484 0.0000 N 0 0 5.0987 1.1240 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 8 1 0 M END > SAM001246999 > NC1CCN(CC1)c2cccc(Cl)n2.Cl > CPD000449299 > 131746 > NGP-104-01 > C10H14ClN3.HCl > 248.1560 > 211.6951 > 211.0876 > Tocris Bioscience > 100714 > NCP002237 > B04 > DMSO > 10.0 > mM > 50.0 > uL > 46386849 > 29-SEP-2011 > 2 > 3 > 1 > 3.2E0 > 99.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > 2.02 > CPD000449299 SR 57,227A > 2 > 42.15 > -1.21 $$$$ 42 46 0 0 0 0 999 V2000 0.9618 4.1854 0.0000 C 0 0 2.0002 4.7868 0.0000 C 0 0 1.9982 5.9868 0.0000 O 0 0 3.3007 4.0378 0.0000 O 0 0 3.3032 2.5367 0.0000 C 0 0 3 0 0 0 4.5625 1.8067 0.0000 C 0 0 3 0 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 1 0 0 0 0.8030 -0.3650 0.0000 C 0 0 3 0 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 1 0 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 2 0 0 0 -5.4808 -2.5919 0.0000 O 0 0 -5.4842 -4.0927 0.0000 C 0 0 -6.5244 -4.6910 0.0000 O 0 0 -4.4461 -4.6947 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 3 0 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 3 0 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 1 0 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 3 0 0 0 2.0413 2.9885 0.0000 C 0 0 -5.4770 0.3538 0.0000 N 0 3 -5.4704 1.5538 0.0000 C 0 0 -5.4477 -1.1256 0.0000 C 0 0 -6.7502 -1.8697 0.0000 C 0 0 -8.0458 -1.1139 0.0000 C 0 0 -8.0390 0.3861 0.0000 C 0 0 -6.7366 1.1303 0.0000 C 0 0 5.8601 2.5615 0.0000 N 0 3 6.9001 1.9629 0.0000 C 0 0 4.5595 3.2670 0.0000 C 0 0 4.5561 4.7670 0.0000 C 0 0 5.8535 5.5200 0.0000 C 0 0 7.1542 4.7729 0.0000 C 0 0 7.1576 3.2729 0.0000 C 0 0 9.6612 0.7232 0.0000 Br 0 5 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 4 5 6 1 0 6 7 1 0 8 7 1 1 8 9 1 0 9 10 1 4 10 11 1 0 12 11 1 1 12 13 1 0 13 14 1 0 14 15 1 6 15 16 1 0 16 17 2 0 16 18 1 0 14 19 1 0 19 20 1 0 20 21 1 0 21 12 1 0 21 22 1 4 21 23 1 0 23 9 1 0 23 24 1 1 24 25 1 0 25 26 1 0 26 5 1 0 26 8 1 0 26 27 1 4 19 28 1 4 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 28 1 0 6 35 1 4 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 35 1 0 M CHG 3 28 1 35 1 42 -1 M END > SAM001247003 > CC(=O)OC1C(C[C@H]2C3CC[C@H]4C[C@H](OC(=O)C)C(CC4(C)[C@H]3CCC12C)[N+]5(C)CCCCC5)[N+]6(C)CCCCC6.[Br-] > CPD000466270 > 23581810 > NGP-104-01 > C35H60N2O4.2Br- > 732.6840 > 572.8760 > 572.4553 > Tocris Bioscience > 100349 > NCP002237 > C04 > DMSO > 10.0 > mM > 50.0 > uL > 46386853 > 29-SEP-2011 > 0 > 6 > 4 > 7.5E-2 > 99.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > CPD000466270 Pancuronium > 6 > 52.60 $$$$ 12 12 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.6375 0.8602 0.0000 N 0 3 -2.8853 2.0344 0.0000 O 0 0 -3.5307 0.0588 0.0000 O 0 5 -0.7500 -1.0323 0.0000 N 0 0 -1.6281 -2.2462 0.0000 C 0 0 -1.0157 -3.6164 0.0000 C 0 0 -1.7190 -4.5887 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 2 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M CHG 2 6 1 8 -1 M END > SAM001247010 > Cc1ncc([N+](=O)[O-])n1CCO > CPD000058175 > 4173 > NGP-104-01 > C6H9N3O3 > 171.1563 > 171.1563 > 171.0643 > Tocris Bioscience > 101667 > NCP002237 > D04 > DMSO > 10.0 > mM > 50.0 > uL > 46386860 > 29-SEP-2011 > 1 > 6 > 2 > 4.1E-2 > 99.8 > SUPPLIER_QC_DATA > 16-NOV-2007 > -0.15 > CPD000058175 METRONIDAZOLE 443-48-1 > 1 > 81.19 > -1.46 $$$$ 24 25 0 0 0 0 999 V2000 -2.5769 1.7563 0.0000 C 0 0 -3.7271 2.0986 0.0000 N 0 0 -2.7365 3.5760 0.0000 C 0 0 1 0 0 0 -1.3935 2.9212 0.0000 C 0 0 -1.0913 1.5110 0.0000 C 0 0 3 0 0 0 -1.9978 0.3693 0.0000 C 0 0 -3.4585 0.3693 0.0000 C 0 0 2 0 0 0 -4.4154 1.5110 0.0000 C 0 0 1 0 0 0 -5.4059 2.4008 0.0000 O 0 0 -4.0796 2.9212 0.0000 C 0 0 1 0 0 0 0.3789 1.2178 0.0000 O 0 0 0.8613 -0.2034 0.0000 C 0 0 0.0698 -1.1054 0.0000 O 0 0 2.3331 -0.4972 0.0000 C 0 0 2 0 0 0 3.3207 0.6329 0.0000 C 0 0 2.9337 1.7688 0.0000 O 0 0 2.8155 -1.9184 0.0000 C 0 0 4.2861 -2.2141 0.0000 C 0 0 4.7653 -3.6355 0.0000 C 0 0 3.7740 -4.7612 0.0000 C 0 0 2.3034 -4.4656 0.0000 C 0 0 1.8242 -3.0442 0.0000 C 0 0 9.7653 -0.5926 0.0000 O 0 0 7.2653 -0.5926 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 6 4 5 1 0 5 6 1 0 7 6 1 6 7 2 1 0 7 8 1 0 8 9 1 1 10 9 1 1 10 8 1 0 10 3 1 0 5 11 1 4 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 6 15 16 1 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > SAM001246967 > CN1[C@H]2CC(C[C@@H]1[C@H]3O[C@H]32)OC(=O)[C@H](CO)c4ccccc4.O.Br > CPD000449327 > 23581798 > NGP-104-01 > C17H21NO4.3H2O.HBr > 438.3171 > 303.3593 > 303.1470 > Tocris Bioscience > 101890 > NCP002237 > E04 > DMSO > 10.0 > mM > 50.0 > uL > 46386794 > 29-SEP-2011 > 1 > 5 > 2 > 9.1E-2 > 99.8 > SUPPLIER_QC_DATA > 16-NOV-2007 > CPD000449327 Benzeneacetic acid, Alpha-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, [7(S)-(1Alpha,2ÿ,4ÿ,5Alpha,7ÿ)]- [CAS] > 4 > 62.30 $$$$ 35 34 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 N 0 0 -5.2024 2.6932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.0990 0.7364 0.0000 C 0 0 -10.4003 1.4841 0.0000 C 0 0 3 0 0 0 -9.0763 2.2508 0.0000 C 0 0 -8.0378 2.8521 0.0000 N 0 0 -10.4029 2.9849 0.0000 C 0 0 -11.4428 3.5837 0.0000 C 0 0 -9.3645 3.5863 0.0000 C 0 0 -11.6990 0.7318 0.0000 C 0 0 -11.6968 -0.7682 0.0000 C 0 0 -12.9948 -1.5200 0.0000 C 0 0 -14.2949 -0.7719 0.0000 C 0 0 -15.5920 -1.5268 0.0000 O 0 0 -15.5886 -2.7268 0.0000 C 0 0 -14.2970 0.7281 0.0000 C 0 0 -15.5963 1.4794 0.0000 O 0 0 -15.5963 2.6794 0.0000 C 0 0 -12.9991 1.4800 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.0432 -3.5994 0.0000 C 0 0 8.8990 -0.0062 0.0000 O 0 0 6.3990 -0.0062 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 14 13 1 4 14 15 1 0 15 16 3 0 14 17 1 0 17 18 1 0 17 19 1 0 14 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 26 29 2 0 29 20 1 0 6 30 1 0 30 31 2 0 31 3 1 0 31 32 1 0 32 33 1 0 M END > SAM001246968 > COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC.O.Cl > CPD000449323 > 23581799 > NGP-104-01 > C27H38N2O4.0.5H2O.HCl > 500.0806 > 454.6120 > 454.2831 > Tocris Bioscience > 101617 > NCP002237 > F04 > DMSO > 10.0 > mM > 50.0 > uL > 46386795 > 29-SEP-2011 > 0 > 6 > 8 > 7.0E-4 > 100.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > 5.23 > CPD000449323 Benzeneacetonitrile, Alpha-[3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-Alpha-(1-methylethyl)-, (R)- [CAS] > 2 > 63.95 > -5.03 $$$$ 15 14 0 0 1 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2 0 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 4.9336 -3.1588 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 6.2274 -6.6130 0.0000 C 0 0 8.9876 -2.6320 0.0000 Cl 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 2 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 3 0 M END > SAM001246969 > C[C@H](Cc1ccccc1)N(C)CC#C.Cl > CPD000449328 > 26758 > NGP-104-01 > C13H17N.HCl > 223.7466 > 187.2857 > 187.1360 > Tocris Bioscience > 101891 > NCP002237 > G04 > DMSO > 10.0 > mM > 50.0 > uL > 46386796 > 29-SEP-2011 > 0 > 1 > 2 > 1.6E-2 > 100.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > CPD000449328 DEPRENALIN > 1 > 3.24 $$$$ 22 22 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 N 0 0 -1.3070 5.2502 0.0000 C 0 0 -0.2688 5.8520 0.0000 O 0 0 -2.6078 5.9988 0.0000 C 0 0 -2.6109 7.4996 0.0000 C 0 0 -3.9118 8.2481 0.0000 C 0 0 -3.9149 9.7490 0.0000 C 0 0 -5.2157 10.4975 0.0000 C 0 0 -5.2188 11.9983 0.0000 C 0 0 -3.9211 12.7522 0.0000 C 0 0 -3.9235 13.9522 0.0000 C 0 0 -2.8804 12.1547 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 1 0 5 19 2 0 19 20 1 0 20 21 2 0 21 3 1 0 21 22 1 0 M END > SAM001246970 > COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O > CPD000449294 > 1548942 > NGP-104-01 > C18H27NO3 > 305.4189 > 305.4189 > 305.1990 > Tocris Bioscience > 100605 > NCP002237 > H04 > DMSO > 10.0 > mM > 50.0 > uL > 46386797 > 29-SEP-2011 > 2 > 4 > 6 > 4.5E-4 > 98.5 > SUPPLIER_QC_DATA > 16-NOV-2007 > CPD000449294 Capsaicin > 1 > 58.56 $$$$ 22 21 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 C 0 0 3.8889 -6.4578 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3 0 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 8.9894 -1.4291 0.0000 O 0 0 8.9894 -2.6291 0.0000 S 0 0 7.9500 -3.2288 0.0000 O 0 0 10.0288 -3.2288 0.0000 O 0 0 8.9894 -3.8291 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 4 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 14 17 2 0 17 9 1 0 18 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 M END > SAM001246971 > CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.OS(=O)(=O)O > CPD000058513 > 9884233 > NGP-104-01 > C13H21NO3.0.5H2O4S > 288.3552 > 239.3159 > 239.1521 > Tocris Bioscience > 101881 > NCP002237 > A05 > DMSO > 10.0 > mM > 50.0 > uL > 46386798 > 29-SEP-2011 > 4 > 4 > 3 > 4.2E0 > 100.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > 0.59 > CPD000058513 SALBUTAMOL SULFATE > 1 > 72.72 > -2.02 $$$$ 20 21 0 0 1 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 2 0 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 0 0 0 0.0000 -3.0008 0.0000 N 0 0 1.2979 -3.7529 0.0000 C 0 0 1.2955 -5.2529 0.0000 C 0 0 -0.0047 -6.0009 0.0000 C 0 0 -1.3026 -5.2488 0.0000 C 0 0 -1.3002 -3.7488 0.0000 C 0 0 -0.0071 -7.5016 0.0000 C 0 0 1.2895 -8.2558 0.0000 C 0 0 1.2848 -9.7558 0.0000 C 0 0 -0.0166 -10.5017 0.0000 C 0 0 -1.3133 -9.7476 0.0000 C 0 0 -1.3085 -8.2476 0.0000 C 0 0 5.0987 -4.5009 0.0000 Cl 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 6 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 1 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > SAM001246972 > O[C@@H]1CCCC[C@H]1N2CCC(CC2)c3ccccc3.Cl > CPD000057879 > 6603219 > NGP-104-01 > C17H25NO.HCl > 295.8540 > 259.3931 > 259.1936 > Tocris Bioscience > 100353 > NCP002237 > B05 > DMSO > 10.0 > mM > 50.0 > uL > 46386799 > 29-SEP-2011 > 1 > 2 > 2 > 4.7E-2 > 100.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > 3.86 > CPD000057879 (±)-Vesamicol hydrochloride > 3 > 23.47 > -3.21 $$$$ 44 52 0 0 1 0 999 V2000 0.8960 -4.1110 0.0000 C 0 0 -0.1396 -3.5047 0.0000 C 0 0 -0.1466 -4.7047 0.0000 C 0 0 -1.1822 -4.0988 0.0000 O 0 0 -0.1300 -2.0000 0.0000 C 0 0 2 0 0 0 -1.6000 -1.2300 0.0000 C 0 0 1 0 0 0 -0.6200 -0.7100 0.0000 O 0 0 0.3900 -0.7100 0.0000 C 0 0 0.3900 0.4900 0.0000 O 0 0 1.3500 -1.2200 0.0000 C 0 0 2 0 0 0 1.3700 0.3200 0.0000 C 0 0 2 0 0 0 2.5076 -0.0618 0.0000 O 0 0 2.2900 1.5800 0.0000 C 0 0 1.4000 2.8300 0.0000 C 0 0 1 0 0 0 0.2300 3.9100 0.0000 O 0 0 -0.1100 2.3500 0.0000 C 0 0 2 0 0 0 -1.6100 2.8400 0.0000 C 0 0 -1.9800 3.9815 0.0000 O 0 0 -2.5200 1.5700 0.0000 O 0 0 -1.6100 0.3100 0.0000 C 0 0 1 0 0 0 -0.1100 0.7900 0.0000 C 0 0 2 0 0 0 0.8481 1.5125 0.0000 C 0 0 7.7400 1.9865 0.0000 C 0 0 1 0 0 0 9.2500 2.4665 0.0000 C 0 0 1 0 0 0 8.0800 3.5465 0.0000 O 0 0 8.4996 1.8055 0.0000 H 0 0 7.7400 0.4265 0.0000 C 0 0 2 0 0 0 7.7413 -0.7735 0.0000 C 0 0 6.2400 -0.0535 0.0000 C 0 0 2 0 0 0 5.3300 1.2065 0.0000 O 0 0 6.2400 2.4765 0.0000 C 0 0 5.8663 3.6168 0.0000 O 0 0 6.2500 -1.5935 0.0000 C 0 0 2 0 0 0 7.2300 -1.0735 0.0000 O 0 0 8.2400 -1.0735 0.0000 C 0 0 8.5301 0.0909 0.0000 O 0 0 7.7200 -2.3635 0.0000 C 0 0 2 0 0 0 9.2000 -1.5835 0.0000 C 0 0 1 0 0 0 7.7152 -3.8639 0.0000 C 0 0 8.7527 -4.4669 0.0000 C 0 0 6.6744 -4.4612 0.0000 C 0 0 9.2200 -0.0435 0.0000 C 0 0 2 0 0 0 10.1400 1.2165 0.0000 C 0 0 10.3584 -0.4231 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 2 1 6 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 0 10 8 1 1 10 5 1 0 10 11 1 0 11 12 1 6 11 13 1 0 14 13 1 6 14 15 1 0 16 15 1 6 16 14 1 0 16 17 1 0 17 18 2 0 17 19 1 0 20 19 1 1 20 6 1 0 20 21 1 0 21 16 1 0 21 11 1 0 21 22 1 6 23 24 1 0 24 25 1 0 23 25 1 6 24 26 1 1 23 27 1 0 27 28 1 6 27 29 1 0 29 30 1 1 30 31 1 0 31 23 1 0 31 32 2 0 29 33 1 0 33 34 1 1 34 35 1 0 35 36 2 0 33 37 1 0 37 38 1 0 38 35 1 1 37 39 1 6 39 40 1 0 39 41 2 0 27 42 1 0 42 38 1 0 42 43 1 0 43 24 1 0 42 44 1 6 M END > SAM001246993 > CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]3(O)C[C@H]4O[C@]45C(=O)O[C@H]2[C@@]53C.[C@]12([C@@]3(O1)[H])[C@](C)([C@H](OC2=O)[C@H](OC4=O)[C@H]([C@H]45)C(C)=C)[C@]5(C3)O > CPD000469289 > 6473767 > NGP-104-01 > C15H18O7.C15H16O6 > 602.5887 > 310.3048 > 310.1052 > Tocris Bioscience > 100596 > NCP002237 > C05 > DMSO > 10.0 > mM > 50.0 > uL > 46386843 > 29-SEP-2011 > 2 > 7 > 1 > 1.1E-2 > 98.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > 0.10 > CPD000469289 Picrotin - Picrotoxinin > 5 > 105.59 > -1.10 $$$$ 30 31 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 N 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 O 0 0 -3.9072 -2.7019 0.0000 C 0 0 3.8926 1.4990 0.0000 N 0 0 5.1929 0.7510 0.0000 C 0 0 6.4908 1.5029 0.0000 C 0 0 6.4885 3.0029 0.0000 N 0 0 5.1883 3.7510 0.0000 C 0 0 3.8904 2.9990 0.0000 C 0 0 7.7856 3.7580 0.0000 C 0 0 8.8267 3.1614 0.0000 O 0 0 7.7811 5.2588 0.0000 C 0 0 3 0 0 0 8.9903 6.1247 0.0000 C 0 0 8.5197 7.5489 0.0000 C 0 0 7.0197 7.5415 0.0000 C 0 0 6.5633 6.1126 0.0000 O 0 0 14.0877 2.2731 0.0000 O 0 0 11.5877 2.2731 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 5 1 0 11 12 1 0 12 13 2 0 13 3 1 0 13 14 1 0 14 15 1 0 7 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 19 22 1 0 22 23 2 0 24 22 1 4 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 24 1 0 M END > SAM001247000 > COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4CCCO4.O.Cl > CPD000449268 > 9803362 > NGP-104-01 > C19H25N5O4.2H2O.HCl > 459.9316 > 387.4401 > 387.1906 > Tocris Bioscience > 100080 > NCP002237 > D05 > DMSO > 10.0 > mM > 50.0 > uL > 46386850 > 29-SEP-2011 > 2 > 9 > 4 > 3.1E-3 > 99.7 > SUPPLIER_QC_DATA > 16-NOV-2007 > 1.08 > CPD000449268 Terazosin > 4 > 103.04 > -2.44 $$$$ 16 18 0 0 0 0 999 V2000 3.2464 -3.9546 0.0000 O 0 0 3.2676 -2.7548 0.0000 C 0 0 4.0197 -1.4569 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.3083 -0.6878 0.0000 C 0 0 5.8327 0.6954 0.0000 C 0 0 7.3130 0.9379 0.0000 C 0 0 8.2631 -0.2228 0.0000 C 0 0 7.7330 -1.6260 0.0000 C 0 0 6.2527 -1.8685 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 2 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 3 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > SAM001247027 > O=c1c(c1c2ccccc2)c3ccccc3 > CPD000449319 > 65057 > NGP-104-01 > C15H10O > 206.2444 > 206.2444 > 206.0731 > Tocris Bioscience > 101438 > NCP002237 > E05 > DMSO > 10.0 > mM > 50.0 > uL > 46386897 > 29-SEP-2011 > 0 > 1 > 2 > 6.8E-6 > 99.3 > SUPPLIER_QC_DATA > 16-NOV-2007 > CPD000449319 diphenylcyclopropenone > 3 > 17.07 $$$$ 9 9 0 0 1 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 C 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 2 0 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 S 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.3548 0.7651 0.0000 O 0 0 -0.7500 -1.0323 0.0000 N 0 0 1 2 1 0 2 3 2 0 4 2 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 4 1 0 M END > SAM001247016 > OC(=O)[C@@H]1CSC(=O)N1 > CPD000449326 > 72390 > NGP-104-01 > C4H5NO3S > 147.1489 > 147.1489 > 146.9990 > Tocris Bioscience > 101743 > NCP002237 > F05 > DMSO > 10.0 > mM > 50.0 > uL > 46386866 > 29-SEP-2011 > 2 > 4 > 1 > 6.8E0 > 98.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > -0.77 > CPD000449326 4-Thiazolidinecarboxylic acid, 2-oxo-, (R)- [CAS] 19771-63-2 > 1 > 66.40 > -0.53 $$$$ 36 39 0 0 0 0 999 V2000 3.6685 5.3785 0.0000 C 0 0 2.6328 5.9847 0.0000 N 0 0 2.6419 7.4847 0.0000 C 0 0 1.3473 8.2425 0.0000 C 0 0 0.0438 7.5003 0.0000 C 0 0 0.0348 6.0004 0.0000 C 0 0 1.3293 5.2425 0.0000 C 0 0 3 0 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 S 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 5.1950 1.5032 0.0000 S 0 0 5.1933 2.7032 0.0000 O 0 0 6.2352 0.9050 0.0000 C 0 0 12.8934 1.4213 0.0000 O 0 0 12.8938 2.6213 0.0000 S 0 0 13.9334 3.2207 0.0000 O 0 0 13.9327 2.0209 0.0000 O 0 0 11.5940 3.3718 0.0000 C 0 0 11.5940 4.8718 0.0000 C 0 0 10.2950 5.6218 0.0000 C 0 0 8.9960 4.8718 0.0000 C 0 0 8.9960 3.3718 0.0000 C 0 0 10.2950 2.6218 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 4 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 10 1 0 23 18 1 0 21 24 1 0 24 25 2 0 24 26 1 0 27 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 M END > SAM001247051 > CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)S(=O)C.OS(=O)(=O)c1ccccc1 > CPD000466274 > 36207 > NGP-104-01 > C21H26N2OS2.C6H6O3S > 544.7440 > 386.5718 > 386.1486 > Tocris Bioscience > 100739 > NCP002237 > G05 > DMSO > 10.0 > mM > 50.0 > uL > 46386921 > 29-SEP-2011 > 0 > 3 > 3 > 5.5E-3 > 96.7 > SUPPLIER_QC_DATA > 16-NOV-2007 > CPD000466274 Mesoridazine > 4 > 23.55 $$$$ 19 20 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3064 -4.9494 0.0000 F 0 0 -2.3421 -3.1476 0.0000 F 0 0 0.0000 3.0008 0.0000 C 0 0 1.2978 3.7529 0.0000 C 0 0 1.2954 5.2529 0.0000 C 0 0 -0.0048 6.0009 0.0000 C 0 0 -0.0067 7.2009 0.0000 O 0 0 -1.3026 5.2488 0.0000 N 0 0 -1.3002 3.7488 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 5 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 M END > SAM001247053 > COc1cc(ccc1OC(F)F)c2ccc(O)nn2 > CPD000449313 > 5723 > NGP-104-01 > C12H10F2N2O3 > 268.2205 > 268.2205 > 268.0659 > Tocris Bioscience > 101260 > NCP002237 > H05 > DMSO > 10.0 > mM > 50.0 > uL > 46386923 > 29-SEP-2011 > 1 > 5 > 3 > 6.8E-3 > 99.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > 2.55 > CPD000449313 3(2H)-Pyridazinone, 6-[4-(difluoromethoxy)-3-methoxyphenyl]- [CAS] > 2 > 64.47 > -2.59 $$$$ 33 35 0 0 0 0 999 V2000 6.2917 8.0488 0.0000 C 0 0 5.2468 7.4587 0.0000 N 0 0 3.9549 8.2209 0.0000 C 0 0 2.6489 7.4832 0.0000 C 0 0 2.6346 5.9832 0.0000 N 0 0 1.3293 5.2425 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 S 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 Cl 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 3.9266 5.2210 0.0000 C 0 0 5.2327 5.9587 0.0000 C 0 0 10.3535 4.9354 0.0000 O 0 0 10.3535 3.7354 0.0000 C 0 0 9.3141 3.1357 0.0000 O 0 0 11.6535 2.9854 0.0000 C 0 0 12.9535 3.7354 0.0000 C 0 0 12.9550 5.2362 0.0000 C 0 0 13.9944 5.8359 0.0000 O 0 0 11.9161 5.8368 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 9 1 0 23 17 1 0 5 24 1 0 24 25 1 0 25 2 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 31 33 1 0 M END > SAM001247054 > CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1.OC(=O)/C=C\C(=O)O > CPD000466275 > 6436057 > NGP-104-01 > C20H24ClN3S.2C4H4O4 > 606.0891 > 373.9451 > 373.1379 > Tocris Bioscience > 101287 > NCP002237 > A06 > DMSO > 10.3 > mM > 50.0 > uL > 46386924 > 29-SEP-2011 > 0 > 3 > 2 > 7.6E-5 > 99.3 > SUPPLIER_QC_DATA > 16-NOV-2007 > 4.67 > CPD000466275 10H-Phenothiazine, 2-chloro-10-[3-(4-methyl-1-piperazinyl)propyl- [CAS] > 4 > 9.72 > -4.53 $$$$ 14 16 0 0 0 0 999 V2000 0.7217 2.7914 0.0000 N 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 C 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 C 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 N 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 4.6043 -0.6682 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 2 1 0 14 9 2 0 M END > SAM001247055 > Nc1c2CCCc2nc3CCCCc13 > CPD000449322 > 604519 > NGP-104-01 > C12H16N2 > 188.2734 > 188.2734 > 188.1313 > Tocris Bioscience > 101561 > NCP002237 > B06 > DMSO > 10.0 > mM > 50.0 > uL > 46386925 > 29-SEP-2011 > 2 > 2 > 0 > 3.1E-1 > 99.6 > SUPPLIER_QC_DATA > 16-NOV-2007 > 2.52 > CPD000449322 1H-Cyclopenta[b]quinolin-9-amine, 2,3,5,6,7,8-hexahydro-, monohydrochloride- [CAS] > 3 > 38.91 > -2.08 $$$$ 25 28 0 0 0 0 999 V2000 3.0972 -2.4673 0.0000 Cl 0 0 2.3258 -1.5481 0.0000 C 0 0 2.8388 -0.1385 0.0000 C 0 0 1.8747 1.0105 0.0000 C 0 0 0.3975 0.7500 0.0000 C 0 0 -0.1156 -0.6595 0.0000 C 0 0 0.8486 -1.8086 0.0000 C 0 0 0.8486 -3.3094 0.0000 C 0 0 2.1485 -4.0593 0.0000 C 0 0 2.1490 -5.5594 0.0000 C 0 0 3.4483 -6.3089 0.0000 C 0 0 4.7471 -5.5585 0.0000 C 0 0 4.7466 -4.0585 0.0000 C 0 0 3.4473 -3.3089 0.0000 C 0 0 -0.4513 -2.5594 0.0000 C 0 0 -1.7501 -3.3098 0.0000 C 0 0 -3.0494 -2.5603 0.0000 C 0 0 -3.0499 -1.0603 0.0000 C 0 0 -1.7511 -0.3098 0.0000 C 0 0 -0.4518 -1.0594 0.0000 C 0 0 -0.4507 -4.0606 0.0000 N 0 0 -0.0728 -5.4990 0.0000 C 0 0 -1.3443 -6.2947 0.0000 C 0 0 -2.4940 -5.3313 0.0000 N 0 0 -1.9330 -3.9401 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 8 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 8 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 21 1 0 M END > SAM001247056 > Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4 > CPD000058306 > 2812 > NGP-104-01 > C22H17ClN2 > 344.8444 > 344.8444 > 344.1080 > Tocris Bioscience > 101397 > NCP002237 > C06 > DMSO > 10.0 > mM > 50.0 > uL > 46386926 > 29-SEP-2011 > 0 > 2 > 1 > 2.0E-6 > 99.7 > SUPPLIER_QC_DATA > 16-NOV-2007 > 5.48 > CPD000058306 CLOTRIMAZOLE 23593-75-1 > 4 > 17.82 > -5.39 $$$$ 27 30 0 0 0 0 999 V2000 2.7672 -10.3469 0.0000 C 0 0 1.7643 -9.6881 0.0000 C 0 0 1.8497 -8.1897 0.0000 O 0 0 0.5953 -7.3657 0.0000 C 0 0 -0.4766 -7.9053 0.0000 O 0 0 0.6808 -5.8673 0.0000 N 0 0 -0.5718 -5.0420 0.0000 C 0 0 -0.4833 -3.5446 0.0000 C 0 0 0.8607 -2.8697 0.0000 C 0 0 0.8711 -1.3689 0.0000 C 0 0 2.2245 -0.7311 0.0000 C 0 0 3.3446 -1.7734 0.0000 C 0 0 4.7913 -1.3067 0.0000 C 0 0 5.1180 0.0933 0.0000 C 0 0 6.2657 0.4437 0.0000 Cl 0 0 4.0135 1.1200 0.0000 C 0 0 2.5823 0.7000 0.0000 C 0 0 1.6490 1.9290 0.0000 C 0 0 0.1244 1.9290 0.0000 C 0 0 -0.7934 0.7623 0.0000 C 0 0 -2.2245 1.1978 0.0000 C 0 0 -3.3290 0.1556 0.0000 C 0 0 -3.0179 -1.2445 0.0000 C 0 0 -1.5712 -1.7423 0.0000 N 0 0 -0.4667 -0.7156 0.0000 C 0 0 2.1103 -3.6979 0.0000 C 0 0 2.0218 -5.1953 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 10 1 0 25 20 1 0 9 26 1 0 26 27 1 0 27 6 1 0 M END > SAM001246987 > CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc4cccnc24)CC1 > CPD000058255 > 3957 > NGP-104-01 > C22H23ClN2O2 > 382.8912 > 382.8912 > 382.1448 > Tocris Bioscience > 100099 > NCP002237 > D06 > DMSO > 10.0 > mM > 50.0 > uL > 46386837 > 29-SEP-2011 > 0 > 4 > 2 > 1.3E-6 > 99.8 > SUPPLIER_QC_DATA > 16-NOV-2007 > 4.82 > CPD000058255 LORATADINE 79794-75-5 > 4 > 42.43 > -4.40 $$$$ 15 14 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 N 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 7.6933 -0.6789 0.0000 O 0 0 7.6933 -1.8789 0.0000 S 0 0 6.6539 -2.4786 0.0000 O 0 0 8.7327 -2.4786 0.0000 O 0 0 7.6933 -3.0789 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 M END > SAM001247037 > NNCCc1ccccc1.OS(=O)(=O)O > CPD000058500 > 61100 > NGP-104-01 > C8H12N2.H2O4S > 234.2759 > 136.1974 > 136.1000 > Tocris Bioscience > 100790 > NCP002237 > E06 > DMSO > 10.0 > mM > 50.0 > uL > 46386907 > 29-SEP-2011 > 3 > 2 > 2 > 6.1E-1 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > 1.21 > CPD000058500 PHENELZINE SULFATE SALT > 1 > 38.05 > -1.10 $$$$ 16 16 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 O 0 0 -3.6267 -2.9927 0.0000 C 0 0 -4.6688 -3.5878 0.0000 F 0 0 -2.5905 -3.5979 0.0000 F 0 0 -3.6326 -4.1927 0.0000 F 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 6.5896 -1.4901 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 7 13 1 0 13 14 2 0 14 4 1 0 14 15 1 0 15 2 1 0 M END > SAM001246997 > Nc1nc2ccc(OC(F)(F)F)cc2s1.Cl > CPD000449311 > 6419992 > NGP-104-01 > C8H5F3N2OS.HCl > 270.6570 > 234.1961 > 234.0074 > Tocris Bioscience > 100955 > NCP002237 > F06 > DMSO > 10.0 > mM > 50.0 > uL > 46386847 > 29-SEP-2011 > 2 > 3 > 1 > 1.6E-4 > 99.5 > SUPPLIER_QC_DATA > 16-NOV-2007 > 2.83 > CPD000449311 Riluzole > 2 > 48.14 > -3.79 $$$$ 33 38 0 0 0 0 999 V2000 -5.4055 -3.1184 0.0000 O 0 0 -4.8400 -2.0600 0.0000 C 0 0 -5.6600 -0.7600 0.0000 C 0 0 -4.9100 0.5000 0.0000 C 0 0 -3.4100 0.5000 0.0000 C 0 0 -2.6900 1.8200 0.0000 C 0 0 -1.2200 1.8400 0.0000 C 0 0 3 0 0 0 -0.5200 3.1200 0.0000 N 0 0 0.5934 4.0841 0.0000 C 0 0 0.3137 5.5586 0.0000 C 0 0 0.8205 6.8867 0.0000 C 0 0 -0.6521 6.6016 0.0000 C 0 0 -2.0900 3.1200 0.0000 C 0 0 -2.0900 0.3800 0.0000 C 0 0 -1.1700 -0.7500 0.0000 C 0 0 1 0 0 0 -0.3700 -1.9700 0.0000 C 0 0 1 0 0 0 -1.8000 -3.0200 0.0000 O 0 0 -3.3400 -2.0200 0.0000 C 0 0 -2.5800 -0.7500 0.0000 C 0 0 -0.4300 0.5600 0.0000 C 0 0 2 0 0 0 0.0789 1.6468 0.0000 O 0 0 1.0500 0.5600 0.0000 C 0 0 1.8500 -0.7000 0.0000 C 0 0 1.1300 -1.9700 0.0000 C 0 0 2.1500 -3.1800 0.0000 N 0 0 3.6000 -2.4800 0.0000 C 0 0 5.0500 -3.0400 0.0000 C 0 0 6.3000 -2.0400 0.0000 C 0 0 6.0600 -0.5200 0.0000 C 0 0 4.5900 0.0400 0.0000 C 0 0 3.3800 -0.9400 0.0000 C 0 0 11.3000 1.7583 0.0000 O 0 0 8.8000 1.7583 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 6 1 4 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 10 1 0 8 13 1 0 13 14 1 0 15 14 1 1 15 16 1 0 16 17 1 6 17 18 1 0 18 2 1 0 18 19 2 0 19 5 1 0 19 15 1 0 15 20 1 0 20 7 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 2 0 24 16 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 23 1 0 31 26 1 0 M END > SAM001247004 > Oc1ccc2CC3N(CC4CC4)CC[C@]5([C@H]6Oc1c25)[C@@]3(O)Cc7c6[nH]c8ccccc78.O.Cl > CPD000449312 > 23581811 > NGP-104-01 > C26H26N2O3.1H2O.HCl > 477.9894 > 414.5056 > 414.1943 > Tocris Bioscience > 101181 > NCP002237 > G06 > DMSO > 10.0 > mM > 50.0 > uL > 46386854 > 29-SEP-2011 > 3 > 5 > 1 > 5.7E-4 > 100.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > CPD000449312 Naltrindole > 8 > 68.72 $$$$ 11 12 0 0 0 0 999 V2000 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 3.9511 -0.8815 0.0000 N 0 0 2.5987 -1.5004 0.0000 C 0 0 3 0 0 0 2.7343 -2.9815 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 4 6 1 4 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > SAM001247026 > C1CNC(C1)c2cccnc2 > CPD000449277 > 412 > NGP-104-01 > C9H12N2 > 148.2084 > 148.2084 > 148.1000 > Tocris Bioscience > 100188 > NCP002237 > H06 > DMSO > 10.0 > mM > 50.0 > uL > 46386896 > 29-SEP-2011 > 1 > 2 > 1 > 6.8E0 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > 0.66 > CPD000449277 Nornicotine > 2 > 24.92 > -0.78 $$$$ 21 21 0 0 0 0 999 V2000 10.1394 -1.3343 0.0000 C 0 0 9.0990 -0.7364 0.0000 N 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3092 -5.2494 0.0000 C 0 0 -2.6108 -5.9949 0.0000 C 0 0 -3.9072 -5.2404 0.0000 C 0 0 -3.9020 -3.7404 0.0000 C 0 0 -2.6004 -2.9949 0.0000 C 0 0 12.9003 -2.2475 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > SAM001247052 > CNCCCCOc1ccccc1Cc2ccccc2.Cl > CPD000449269 > 6917789 > NGP-104-01 > C18H23NO.HCl > 305.8490 > 269.3881 > 269.1779 > Tocris Bioscience > 100103 > NCP002237 > A07 > DMSO > 10.0 > mM > 50.0 > uL > 46386922 > 29-SEP-2011 > 1 > 2 > 4 > 3.1E-1 > 99.8 > SUPPLIER_QC_DATA > 16-NOV-2007 > CPD000449269 Bifemelane > 2 > 21.26 $$$$ 20 23 0 0 0 0 999 V2000 2.9760 -1.9598 0.0000 N 0 0 1.9399 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -4.2950 0.7495 0.0000 Cl 0 0 -1.9399 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0746 1.1530 0.0000 N 0 0 1.9399 0.1464 0.0000 N 0 0 3.1953 3.8295 0.0000 C 0 0 4.6550 4.0890 0.0000 C 0 0 4.8432 5.5772 0.0000 C 0 0 3.4861 6.2161 0.0000 C 0 0 2.4591 5.1228 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 2 1 0 15 11 1 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 16 1 0 M END > SAM001246973 > Nc1nc2ccc(Cl)cc2c3nc(nn13)c4ccco4 > CPD000449284 > 2690 > NGP-104-01 > C13H8ClN5O > 285.6929 > 285.6929 > 285.0417 > Tocris Bioscience > 100341 > NCP002237 > B07 > DMSO > 10.0 > mM > 50.0 > uL > 46386800 > 29-SEP-2011 > 2 > 6 > 1 > 4.9E-5 > 99.8 > SUPPLIER_QC_DATA > 16-NOV-2007 > 3.08 > CPD000449284 CGS 15943 > 4 > 82.24 > -3.14 $$$$ 26 25 0 0 0 0 999 V2000 8.8387 -0.8872 0.0000 C 0 0 7.8003 -1.4887 0.0000 N 0 0 7.8024 -2.6887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.3421 -3.1476 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6109 -7.4996 0.0000 C 0 0 -3.9099 -8.2497 0.0000 C 0 0 -3.9099 -9.7497 0.0000 C 0 0 -2.6109 -10.4997 0.0000 C 0 0 -1.3119 -9.7497 0.0000 C 0 0 -1.3118 -8.2497 0.0000 C 0 0 14.0990 -4.4998 0.0000 O 0 0 11.5990 -4.4998 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 M END > SAM001246974 > CN(C)CCCSc1ccccc1NC(=O)/C=C/c2ccccc2.O.Cl > CPD000449287 > 23581800 > NGP-104-01 > C20H24N2OS.0.25H2O.HCl > 381.4495 > 340.4848 > 340.1609 > Tocris Bioscience > 100354 > NCP002237 > C07 > DMSO > 10.0 > mM > 50.0 > uL > 46386801 > 29-SEP-2011 > 1 > 3 > 6 > 3.2E-3 > 99.5 > SUPPLIER_QC_DATA > 16-NOV-2007 > CPD000449287 Cinanserin > 2 > 32.34 $$$$ 33 34 0 0 1 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1 0 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3070 5.2502 0.0000 C 0 0 -2.6078 5.9988 0.0000 O 0 0 -2.6109 7.4996 0.0000 C 0 0 -3.9100 8.2496 0.0000 C 0 0 -3.9100 9.7496 0.0000 C 0 0 -2.6110 10.4997 0.0000 C 0 0 -2.6110 11.6997 0.0000 F 0 0 -1.3119 9.7497 0.0000 C 0 0 -1.3119 8.2497 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 0 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.3421 -3.1476 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -0.0079 -6.0003 0.0000 C 0 0 -0.0080 -7.5003 0.0000 C 0 0 1.0312 -8.1004 0.0000 Cl 0 0 -1.3070 -8.2503 0.0000 C 0 0 -1.3071 -9.4503 0.0000 N 0 0 -2.6060 -7.5003 0.0000 C 0 0 -2.6060 -6.0003 0.0000 C 0 0 -3.9073 -5.2526 0.0000 O 0 0 -4.9457 -5.8540 0.0000 C 0 0 6.3990 1.1247 0.0000 O 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 10 1 0 5 17 1 0 17 18 1 0 18 19 1 0 19 3 1 0 19 20 1 6 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 30 23 1 0 30 31 1 0 31 32 1 0 M END > SAM001246975 > CO[C@H]1CN(CCCOc2ccc(F)cc2)CC[C@H]1NC(=O)c3cc(Cl)c(N)cc3OC.O > CPD000449272 > 6917697 > NGP-104-01 > C23H29ClFN3O4.H2O > 483.9694 > 465.9541 > 465.1830 > Tocris Bioscience > 100112 > NCP002237 > D07 > DMSO > 10.0 > mM > 50.0 > uL > 46386802 > 29-SEP-2011 > 3 > 7 > 7 > 4.5E-4 > 99.5 > SUPPLIER_QC_DATA > 16-NOV-2007 > CPD000449272 Cisapride > 3 > 86.05 $$$$ 20 21 0 0 1 0 999 V2000 3.3606 -2.8684 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2 0 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2 0 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 2.1749 2.6315 0.0000 C 0 0 1.2517 3.8078 0.0000 C 0 0 1.8114 5.1995 0.0000 C 0 0 3.2965 5.4106 0.0000 C 0 0 3.7442 6.5239 0.0000 Cl 0 0 4.2218 4.2301 0.0000 C 0 0 5.4099 4.3989 0.0000 Cl 0 0 3.6621 2.8384 0.0000 C 0 0 8.2076 1.9368 0.0000 Cl 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 3 1 0 11 6 1 0 5 12 1 6 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 2 0 19 12 1 0 M END > SAM001246981 > CN[C@@H]1C[C@H](c2ccccc12)c3ccc(Cl)c(Cl)c3.Cl > CPD000449273 > 10314472 > NGP-104-01 > C16H15Cl2N.HCl > 328.6696 > 292.2087 > 291.0581 > Tocris Bioscience > 100118 > NCP002237 > E07 > DMSO > 10.0 > mM > 50.0 > uL > 46386808 > 29-SEP-2011 > 1 > 1 > 2 > 3.8E-3 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > 4.62 > CPD000449273 Indatraline > 3 > 12.03 > -5.96 $$$$ 27 29 0 0 0 0 999 V2000 8.5877 10.2349 0.0000 Cl 0 0 9.2047 9.2057 0.0000 C 0 0 10.7045 9.2304 0.0000 C 0 0 11.4758 7.9439 0.0000 C 0 0 10.7473 6.6327 0.0000 C 0 0 9.2474 6.6079 0.0000 C 0 0 8.4762 7.8945 0.0000 C 0 0 8.5164 5.2972 0.0000 N 0 0 9.2857 4.0094 0.0000 C 0 0 8.5551 2.6994 0.0000 C 0 0 7.0552 2.6770 0.0000 N 0 0 6.3215 1.3677 0.0000 C 0 0 4.8208 1.3475 0.0000 C 0 0 4.0872 0.0382 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 6.2860 3.9648 0.0000 C 0 0 7.0166 5.2749 0.0000 C 0 0 13.9758 3.9324 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 17 1 0 22 23 1 0 23 15 1 0 23 24 2 0 11 25 1 0 25 26 1 0 26 8 1 0 M END > SAM001247045 > Clc1cccc(c1)N2CCN(CCCn3nc4ccccn4c3=O)CC2.Cl > CPD000058520 > 62935 > NGP-104-01 > C19H22ClN5O.HCl > 408.3318 > 371.8709 > 371.1512 > Tocris Bioscience > 100843 > NCP002237 > F07 > DMSO > 10.0 > mM > 50.0 > uL > 46386915 > 29-SEP-2011 > 0 > 6 > 3 > 2.7E-4 > 99.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > 2.98 > CPD000058520 TRAZODONE HYDROCHLORIDE 25332-39-2 > 4 > 45.78 > -3.33 $$$$ 30 31 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 N 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 O 0 0 -3.9072 -2.7019 0.0000 C 0 0 3.8926 1.4990 0.0000 N 0 0 5.1929 0.7510 0.0000 C 0 0 6.4908 1.5029 0.0000 C 0 0 6.4885 3.0029 0.0000 N 0 0 5.1883 3.7510 0.0000 C 0 0 3.8904 2.9990 0.0000 C 0 0 7.7856 3.7580 0.0000 C 0 0 8.8267 3.1614 0.0000 O 0 0 7.7811 5.2588 0.0000 C 0 0 8.9903 6.1247 0.0000 C 0 0 8.5197 7.5489 0.0000 C 0 0 7.0197 7.5415 0.0000 C 0 0 6.5633 6.1126 0.0000 O 0 0 14.0877 2.2731 0.0000 O 0 0 11.5877 2.2731 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 5 1 0 11 12 1 0 12 13 2 0 13 3 1 0 13 14 1 0 14 15 1 0 7 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 24 1 0 M END > SAM001246995 > COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccco4.O.Cl > CPD000449301 > 19846442 > NGP-104-01 > C19H21N5O4.0.75H2O.HCl > 433.3805 > 383.4081 > 383.1593 > Tocris Bioscience > 100730 > NCP002237 > G07 > DMSO > 10.0 > mM > 50.0 > uL > 46386845 > 29-SEP-2011 > 2 > 9 > 4 > 8.3E-4 > 99.6 > SUPPLIER_QC_DATA > 16-NOV-2007 > 1.75 > CPD000449301 Prazosin > 4 > 106.95 > -2.75 $$$$ 29 30 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 N 0 0 -1.2978 -3.7529 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 N 0 0 0.0102 -7.5017 0.0000 C 0 0 1.3123 -8.2482 0.0000 C 0 0 1.3177 -9.7490 0.0000 C 0 0 2.6197 -10.4955 0.0000 N 0 0 2.6252 -11.9963 0.0000 C 0 0 1.3274 -12.7485 0.0000 C 0 0 1.3298 -14.2485 0.0000 C 0 0 0.2915 -14.8502 0.0000 O 0 0 2.6300 -14.9964 0.0000 N 0 0 2.6320 -16.1964 0.0000 C 0 0 3.9279 -14.2443 0.0000 C 0 0 4.9681 -14.8426 0.0000 O 0 0 3.9254 -12.7443 0.0000 N 0 0 4.9637 -12.1426 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 7.7288 -7.4986 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 25 17 1 0 25 26 1 0 12 27 1 0 27 28 1 0 28 9 1 0 M END > SAM001247001 > COc1ccccc1N2CCN(CCCNc3cc(=O)n(C)c(=O)n3C)CC2.Cl > CPD000058525 > 167980 > NGP-104-01 > C20H29N5O3.HCl > 423.9446 > 387.4837 > 387.2270 > Tocris Bioscience > 100121 > NCP002237 > H07 > DMSO > 10.0 > mM > 50.0 > uL > 46386851 > 29-SEP-2011 > 1 > 8 > 5 > 1.7E-2 > 99.7 > SUPPLIER_QC_DATA > 16-NOV-2007 > 1.69 > CPD000058525 URAPIDIL HYDROCHLORIDE > 3 > 71.74 > -2.84 $$$$ 13 14 0 0 1 0 999 V2000 4.1955 0.2934 0.0000 C 0 0 3.9511 -0.8815 0.0000 N 0 0 2.5987 -1.5004 0.0000 C 0 0 1 0 0 0 2.7343 -2.9815 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 6.1467 -1.8743 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 6 7 2 0 3 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > SAM001247007 > CN1[C@@H](CCC1=O)c2cccnc2 > CPD000449278 > 854019 > NGP-104-01 > C10H12N2O > 176.2188 > 176.2188 > 176.0949 > Tocris Bioscience > 100252 > NCP002237 > A08 > DMSO > 10.0 > mM > 50.0 > uL > 46386857 > 29-SEP-2011 > 0 > 3 > 1 > 1.7E-1 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > 0.39 > CPD000449278 (-)-Cotinine 486-56-6 > 2 > 33.20 > -0.21 $$$$ 7 7 0 0 1 0 999 V2000 1.4553 -2.0031 0.0000 N 0 0 0.7500 -1.0323 0.0000 C 0 0 2 0 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 O 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 6 7 2 0 M END > SAM001247014 > N[C@@H]1CONC1=O > CPD000058313 > 6234 > NGP-104-01 > C3H6N2O2 > 102.0932 > 102.0932 > 102.0429 > Tocris Bioscience > 101840 > NCP002237 > B08 > DMSO > 10.0 > mM > 50.0 > uL > 46386864 > 29-SEP-2011 > 3 > 4 > 0 > 8.5E0 > 99.7 > SUPPLIER_QC_DATA > 16-NOV-2007 > -2.31 > CPD000058313 D-CYCLOSERINE 68-41-7 > 1 > 64.35 > 0.89 $$$$ 30 29 0 0 0 0 999 V2000 6.2253 -8.1139 0.0000 C 0 0 5.1873 -7.5117 0.0000 O 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.8999 -0.7576 0.0000 N 0 0 5.1972 -1.5121 0.0000 O 0 0 6.4998 -0.7667 0.0000 C 0 0 7.7972 -1.5212 0.0000 C 0 0 8.8387 -0.9251 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 C 0 0 -2.5996 2.7004 0.0000 F 0 0 -3.6378 0.9001 0.0000 F 0 0 -3.6383 2.0999 0.0000 F 0 0 12.8998 -1.0568 0.0000 O 0 0 12.8998 -2.2568 0.0000 C 0 0 11.8604 -2.8565 0.0000 O 0 0 14.1998 -3.0068 0.0000 C 0 0 15.4998 -2.2568 0.0000 C 0 0 15.5012 -0.7560 0.0000 C 0 0 16.5406 -0.1563 0.0000 O 0 0 14.4623 -0.1553 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 28 30 1 0 M END > SAM001246977 > COCCCCC(=NOCCN)c1ccc(cc1)C(F)(F)F.OC(=O)/C=C\C(=O)O > CPD000466268 > 5281089 > NGP-104-01 > C15H21F3N2O2.C4H4O4 > 434.4125 > 318.3405 > 318.1555 > Tocris Bioscience > 100328 > NCP002237 > C08 > DMSO > 10.0 > mM > 50.0 > uL > 46386804 > 29-SEP-2011 > 2 > 4 > 6 > 1.7E-2 > 100.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > 2.89 > CPD000466268 Fluvoxamine > 1 > 56.84 > -4.64 $$$$ 22 23 0 0 0 0 999 V2000 -1.7877 -7.0473 0.0000 C 0 0 -1.7750 -5.8473 0.0000 N 0 0 -2.8080 -5.2367 0.0000 C 0 0 -0.4678 -5.1099 0.0000 C 0 0 -0.4519 -3.6092 0.0000 C 0 0 0.8553 -2.8717 0.0000 C 0 0 0.8711 -1.3689 0.0000 C 0 0 2.2245 -0.7311 0.0000 C 0 0 3.3446 -1.7734 0.0000 C 0 0 4.7913 -1.3067 0.0000 C 0 0 5.1180 0.0933 0.0000 C 0 0 4.0135 1.1200 0.0000 C 0 0 2.5823 0.7000 0.0000 C 0 0 1.6490 1.9290 0.0000 C 0 0 0.1244 1.9290 0.0000 O 0 0 -0.7934 0.7623 0.0000 C 0 0 -2.2245 1.1978 0.0000 C 0 0 -3.3290 0.1556 0.0000 C 0 0 -3.0179 -1.2445 0.0000 C 0 0 -1.5712 -1.7423 0.0000 C 0 0 -0.4667 -0.7156 0.0000 C 0 0 7.6180 -2.7095 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 7 1 0 21 16 1 0 M END > SAM001246976 > CN(C)CC/C=C\1/c2ccccc2COc3ccccc13.Cl > CPD000449270 > 5281088 > NGP-104-01 > C19H21NO.HCl > 315.8440 > 279.3831 > 279.1623 > Tocris Bioscience > 100107 > NCP002237 > D08 > DMSO > 10.0 > mM > 50.0 > uL > 46386803 > 29-SEP-2011 > 0 > 2 > 2 > 2.8E-2 > 100.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > CPD000449270 Doxepin > 3 > 12.47 $$$$ 29 31 0 0 0 0 999 V2000 6.2917 8.0488 0.0000 C 0 0 5.2468 7.4587 0.0000 N 0 0 3.9549 8.2209 0.0000 C 0 0 2.6489 7.4832 0.0000 C 0 0 2.6346 5.9832 0.0000 N 0 0 1.3293 5.2425 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 S 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 5.1965 1.5005 0.0000 C 0 0 6.2361 0.9011 0.0000 F 0 0 5.1961 2.7005 0.0000 F 0 0 6.2355 2.1010 0.0000 F 0 0 3.9266 5.2210 0.0000 C 0 0 5.2327 5.9587 0.0000 C 0 0 9.0536 3.3604 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 9 1 0 22 17 1 0 20 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 5 27 1 0 27 28 1 0 28 2 1 0 M END > SAM001247046 > CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1.Cl > CPD000059133 > 2913535 > NGP-104-01 > C21H24F3N3S.2HCl > 480.4202 > 407.4984 > 407.1643 > Tocris Bioscience > 100741 > NCP002237 > E08 > DMSO > 10.0 > mM > 50.0 > uL > 46386916 > 29-SEP-2011 > 0 > 3 > 3 > 1.1E-5 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > 4.88 > CPD000059133 > 4 > 9.72 > -4.65 $$$$ 29 31 0 0 0 0 999 V2000 2.3844 3.5510 0.0000 C 0 0 1.3400 2.9600 0.0000 N 0 0 -0.1900 2.9600 0.0000 C 0 0 -0.1200 0.2700 0.0000 C 0 0 0.7000 -0.8000 0.0000 C 0 0 1 0 0 0 1.4800 -2.0400 0.0000 C 0 0 2.9700 -2.0400 0.0000 C 0 0 3.6800 -0.7900 0.0000 C 0 0 2.9000 0.5000 0.0000 C 0 0 1.4200 0.4600 0.0000 C 0 0 2 0 0 0 0.6500 1.7000 0.0000 C 0 0 2 0 0 0 -0.7800 1.6800 0.0000 C 0 0 -1.4800 0.3900 0.0000 C 0 0 -2.9600 0.3900 0.0000 C 0 0 -3.6900 -0.8600 0.0000 C 0 0 -2.8900 -2.1300 0.0000 C 0 0 -3.4594 -3.1863 0.0000 O 0 0 -1.4200 -2.1000 0.0000 C 0 0 -0.6700 -0.8400 0.0000 C 0 0 10.0800 1.7150 0.0000 O 0 0 10.0800 0.5150 0.0000 C 0 0 3 0 0 0 8.7800 -0.2350 0.0000 C 0 0 3 0 0 0 8.7800 -1.4350 0.0000 O 0 0 7.4800 0.5150 0.0000 C 0 0 6.4406 -0.0847 0.0000 O 0 0 7.4800 1.7150 0.0000 O 0 0 11.3800 -0.2350 0.0000 C 0 0 12.4194 0.3647 0.0000 O 0 0 11.3800 -1.4350 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 5 1 0 10 11 1 0 11 2 1 0 11 12 1 6 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 19 5 1 0 21 20 1 4 21 22 1 0 22 23 1 4 22 24 1 0 24 25 2 0 24 26 1 0 21 27 1 0 27 28 2 0 27 29 1 0 M END > SAM001247023 > CN1CC[C@]23CCCC[C@@H]3[C@@H]1Cc4ccc(O)cc42.OC(C(O)C(=O)O)C(=O)O > CPD000058908 > 5388990 > NGP-104-01 > C17H23NO.C4H6O6 > 407.4655 > 257.3771 > 257.1779 > Tocris Bioscience > 100721 > NCP002237 > F08 > DMSO > 9.9 > mM > 50.0 > uL > 46386873 > 29-SEP-2011 > 1 > 2 > 0 > 2.8E-2 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > 3.29 > CPD000058908 (+)-3-HYDROXY-N-METHYLMORPHINAN D-TARTRATE > 4 > 23.47 > -3.16 $$$$ 17 15 0 0 1 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 N 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 2 0 0 0 9.0999 1.9500 0.0000 N 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 O 0 0 10.3999 -1.2000 0.0000 O 0 0 15.4999 1.1996 0.0000 C 0 0 15.4999 -0.0004 0.0000 C 0 0 14.4605 -0.6000 0.0000 O 0 0 16.5393 -0.6000 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 9 11 1 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > SAM001247049 > CN=C(N)NCCC[C@H](N)C(=O)O.CC(=O)O > CPD000449329 > 135242 > NGP-104-01 > C7H16N4O2.C2H4O2 > 248.2826 > 188.2306 > 188.1273 > Tocris Bioscience > 101931 > NCP002237 > G08 > DMSO > 10.0 > mM > 50.0 > uL > 46386919 > 29-SEP-2011 > 6 > 6 > 3 > 5.3E0 > 98.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > -3.59 > CPD000449329 L-Ornithine, N5-[imino(methylamino)methyl]-[CAS] > 0 > 113.73 > -1.58 $$$$ 22 24 0 0 0 0 999 V2000 -2.9740 -5.2336 0.0000 C 0 0 -2.9537 -4.0338 0.0000 N 0 0 -1.6420 -3.3046 0.0000 C 0 0 -1.6167 -1.8039 0.0000 C 0 0 -0.3049 -1.0747 0.0000 C 0 0 -0.2800 0.4200 0.0000 C 0 0 0.0000 2.2500 0.0000 C 0 0 -0.4900 3.3700 0.0000 C 0 0 -0.5500 1.7600 0.0000 C 0 0 -2.0000 1.1200 0.0000 C 0 0 -3.4200 1.7700 0.0000 C 0 0 -4.6300 0.8200 0.0000 C 0 0 -4.4000 -0.6700 0.0000 C 0 0 -2.9800 -1.2400 0.0000 C 0 0 -1.7900 -0.2300 0.0000 C 0 0 1.0400 -0.2000 0.0000 C 0 0 2.5000 -0.7300 0.0000 C 0 0 3.6400 0.2500 0.0000 C 0 0 3.3200 1.7500 0.0000 C 0 0 1.8800 2.2400 0.0000 C 0 0 0.7800 1.1500 0.0000 C 0 0 6.1400 -1.0822 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 6 1 0 6 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 9 1 0 21 16 1 0 M END > SAM001246989 > CNCCCC1(CCC2c3ccccc31)c4ccccc24.Cl > CPD000148117 > 71478 > NGP-104-01 > C20H23N.HCl > 313.8716 > 277.4107 > 277.1830 > Tocris Bioscience > 100747 > NCP002237 > H08 > DMSO > 10.0 > mM > 50.0 > uL > 46386839 > 29-SEP-2011 > 1 > 1 > 2 > 2.6E-2 > 100.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > 4.91 > CPD000148117 Maprotilline HCl 10347-81-6 > 4 > 12.03 > -6.24 $$$$ 29 31 0 0 0 0 999 V2000 2.8073 5.5850 0.0000 C 0 0 2.4904 4.4276 0.0000 N 0 0 3.5452 3.3611 0.0000 C 0 0 3.1491 1.9144 0.0000 C 0 0 1.6949 1.5320 0.0000 C 0 0 1.3669 0.0675 0.0000 C 0 0 0.0000 -0.2531 0.0000 C 0 0 -1.1813 0.7931 0.0000 C 0 0 -2.4638 0.0675 0.0000 C 0 0 -2.2275 -1.3838 0.0000 S 0 0 -0.7088 -1.6031 0.0000 C 0 0 0.0000 -2.9532 0.0000 C 0 0 1.3669 -3.2907 0.0000 C 0 0 2.5144 -2.3288 0.0000 C 0 0 3.8307 -3.0713 0.0000 C 0 0 5.1469 -2.3288 0.0000 C 0 0 5.1469 -0.8438 0.0000 C 0 0 3.8307 0.0000 0.0000 C 0 0 2.5144 -0.8438 0.0000 C 0 0 0.6433 2.6005 0.0000 C 0 0 1.0394 4.0472 0.0000 C 0 0 8.9469 2.8672 0.0000 O 0 0 8.9469 1.6672 0.0000 C 0 0 7.9075 1.0675 0.0000 O 0 0 10.2469 0.9172 0.0000 C 0 0 11.5469 1.6672 0.0000 C 0 0 11.5483 3.1680 0.0000 C 0 0 12.5877 3.7677 0.0000 O 0 0 10.5095 3.7687 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 7 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 6 1 0 19 14 1 0 5 20 1 0 20 21 1 0 21 2 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 27 29 1 0 M END > SAM001247038 > CN1CCC(=C2c3ccsc3CCc4ccccc24)CC1.OC(=O)/C=C\C(=O)O > CPD000466272 > 11718531 > NGP-104-01 > C19H21NS.C4H4O4 > 411.5157 > 295.4437 > 295.1394 > Tocris Bioscience > 100752 > NCP002237 > A09 > DMSO > 10.0 > mM > 50.0 > uL > 46386908 > 29-SEP-2011 > 0 > 1 > 0 > 1.6E-3 > 98.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > CPD000466272 Pizotyline > 4 > 3.24 $$$$ 20 23 0 0 1 0 999 V2000 2.0413 2.9885 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2 0 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 1 0 0 0 0.8030 -0.3650 0.0000 C 0 0 1 0 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 2 0 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 2 0 0 0 3.2968 3.7367 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 6 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 5 1 0 15 9 1 0 6 16 1 0 16 2 1 0 16 17 1 1 17 18 1 0 18 19 1 0 19 2 1 0 19 20 1 1 M END > SAM001247032 > C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CC[C@@H]1O > CPD000059126 > 5757 > NGP-104-01 > C18H24O2 > 272.3888 > 272.3888 > 272.1776 > Tocris Bioscience > 101474 > NCP002237 > B09 > DMSO > 10.0 > mM > 50.0 > uL > 46386902 > 29-SEP-2011 > 2 > 2 > 0 > 1.1E-5 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > 3.57 > CPD000059126 BETA-ESTRADIOL 50-28-2 > 4 > 40.46 > -4.10 $$$$ 14 13 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 N 0 0 12.9999 0.0000 0.0000 C 0 0 14.0393 0.5997 0.0000 O 0 0 12.9999 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > SAM001247019 > CC(=O)NCCCCCCNC(=O)C > CPD000059046 > 3616 > NGP-104-01 > C10H20N2O2 > 200.2822 > 200.2822 > 200.1524 > Tocris Bioscience > 101533 > NCP002237 > C09 > DMSO > 10.0 > mM > 50.0 > uL > 46386869 > 29-SEP-2011 > 2 > 4 > 5 > 1.2E-1 > 98.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > 0.74 > CPD000059046 N,N'-DIACETYL-1,6-DIAMINOHEXANE > 0 > 58.20 > -2.37 $$$$ 20 20 0 0 0 0 999 V2000 5.1887 -7.2113 0.0000 C 0 0 5.1901 -6.0113 0.0000 N 0 0 6.2302 -5.4128 0.0000 C 0 0 3.8917 -5.2586 0.0000 C 0 0 3.8934 -3.7577 0.0000 C 0 0 2.5949 -3.0050 0.0000 O 0 0 2.5966 -1.5042 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8990 -0.7582 0.0000 C 0 0 3.9042 0.7419 0.0000 C 0 0 5.2058 1.4875 0.0000 C 0 0 6.5023 0.7331 0.0000 C 0 0 6.4972 -0.7669 0.0000 C 0 0 5.1956 -1.5125 0.0000 C 0 0 9.0023 -3.0060 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > SAM001247024 > CN(C)CCOC(c1ccccc1)c2ccccc2.Cl > CPD000058353 > 8980 > NGP-104-01 > C17H21NO.HCl > 291.8220 > 255.3611 > 255.1623 > Tocris Bioscience > 100917 > NCP002237 > D09 > DMSO > 10.0 > mM > 50.0 > uL > 46386874 > 29-SEP-2011 > 0 > 2 > 3 > 1.0E-2 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > 3.44 > CPD000058353 Diphenhydramine hydrochloride 147-24-0 > 2 > 12.47 > -3.51 $$$$ 22 24 0 0 1 0 999 V2000 -5.3111 -0.2463 0.0000 C 0 0 -4.2644 0.3407 0.0000 O 0 0 -2.9739 -0.4248 0.0000 C 0 0 -2.9739 -1.9395 0.0000 C 0 0 -1.6809 -2.7153 0.0000 C 0 0 -0.3510 -1.9580 0.0000 C 0 0 0.6834 -3.0293 0.0000 C 0 0 2.1242 -2.6414 0.0000 N 0 0 2.8532 -3.5946 0.0000 C 0 0 2.9000 -1.3115 0.0000 C 0 0 2.1611 0.2217 0.0000 C 0 0 0.7019 0.5911 0.0000 C 0 0 1 0 0 0 2.0134 1.3484 0.0000 C 0 0 2.0318 2.8631 0.0000 C 0 0 0.7204 3.6389 0.0000 C 0 0 2 0 0 0 0.7192 4.8389 0.0000 O 0 0 -0.5541 2.8815 0.0000 C 0 0 -0.5726 1.3669 0.0000 C 0 0 2 0 0 0 -2.0873 1.3853 0.0000 O 0 0 -1.6624 0.2955 0.0000 C 0 0 -0.3510 -0.4433 0.0000 C 0 0 5.5358 0.6530 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 12 11 1 6 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 1 15 17 1 0 18 17 1 1 18 12 1 0 18 19 1 0 19 20 1 0 20 3 1 0 20 21 2 0 21 6 1 0 21 12 1 0 M END > SAM001246978 > COc1ccc2CN(C)CC[C@]34C=C[C@H](O)C[C@@H]4Oc1c23.Br > CPD000449267 > 121587 > NGP-104-01 > C17H21NO3.HBr > 368.2718 > 287.3599 > 287.1521 > Tocris Bioscience > 100060 > NCP002237 > E09 > DMSO > 10.0 > mM > 50.0 > uL > 46386805 > 29-SEP-2011 > 1 > 4 > 1 > 8.4E-3 > 97.8 > SUPPLIER_QC_DATA > 16-NOV-2007 > 1.39 > CPD000449267 Galanthamine > 4 > 41.93 > -2.23 $$$$ 35 35 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3 0 0 0 2.5973 -1.5031 0.0000 C 0 0 3 0 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8934 -5.2570 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 6.4915 -5.2571 0.0000 C 0 0 7.7928 -6.0048 0.0000 C 0 0 9.0914 -5.2526 0.0000 C 0 0 10.3931 -5.9981 0.0000 C 0 0 11.6896 -5.2436 0.0000 C 0 0 11.6844 -3.7436 0.0000 C 0 0 10.3828 -2.9981 0.0000 C 0 0 9.0864 -3.7526 0.0000 C 0 0 6.4915 -3.7571 0.0000 C 0 0 5.1925 -3.0070 0.0000 C 0 0 23.1895 -2.2533 0.0000 O 0 0 18.0896 -0.6783 0.0000 O 0 0 18.0896 -1.8783 0.0000 C 0 0 3 0 0 0 16.7896 -2.6283 0.0000 C 0 0 3 0 0 0 16.7896 -3.8283 0.0000 O 0 0 15.4896 -1.8783 0.0000 C 0 0 14.4502 -2.4780 0.0000 O 0 0 15.4896 -0.6783 0.0000 O 0 0 19.3895 -2.6283 0.0000 C 0 0 20.4290 -2.0287 0.0000 O 0 0 19.3895 -3.8283 0.0000 O 0 0 2 1 1 4 2 3 1 0 3 4 1 4 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 15 23 1 0 23 24 1 0 24 12 1 0 27 26 1 4 27 28 1 0 28 29 1 4 28 30 1 0 30 31 2 0 30 32 1 0 27 33 1 0 33 34 2 0 33 35 1 0 M END > SAM001246980 > CC(C(O)c1ccc(O)cc1)N2CCC(Cc3ccccc3)CC2.O.OC(C(O)C(=O)O)C(=O)O > CPD000449296 > 23581801 > NGP-104-01 > C21H27NO2.0.5H2O.0.5C4H6O6 > 409.5044 > 325.4525 > 325.2041 > Tocris Bioscience > 100657 > NCP002237 > F09 > DMSO > 10.0 > mM > 50.0 > uL > 46386807 > 29-SEP-2011 > 2 > 3 > 2 > 1.1E-2 > 99.5 > SUPPLIER_QC_DATA > 16-NOV-2007 > 3.98 > CPD000449296 Ifenprodil > 3 > 43.70 > -3.48 $$$$ 16 15 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 2.5969 -1.5008 0.0000 C 0 0 1.5568 -2.0994 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 S 0 0 5.2000 0.0000 0.0000 S 0 0 6.5000 0.7500 0.0000 S 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 S 0 0 9.0999 0.7500 0.0000 N 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 C 0 0 9.1030 2.2508 0.0000 C 0 0 10.1431 2.8494 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 0 M END > SAM001247028 > CCN(CC)C(=S)SSC(=S)N(CC)CC > CPD000059171 > 3117 > NGP-104-01 > C10H20N2S4 > 296.5234 > 296.5234 > 296.0509 > Tocris Bioscience > 100320 > NCP002237 > G09 > DMSO > 10.0 > mM > 50.0 > uL > 46386898 > 29-SEP-2011 > 0 > 2 > 4 > 4.4E-5 > 98.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > 3.89 > CPD000059171 TETRAETHYLTHIURAM DISULFIDE 97-77-8 > 0 > 6.48 > -4.37 $$$$ 24 25 0 0 0 0 999 V2000 -3.6187 1.4919 0.0000 C 0 0 -3.6267 2.9927 0.0000 N 0 0 -4.9282 3.7385 0.0000 C 0 0 -4.9331 5.2385 0.0000 C 0 0 -3.6365 5.9928 0.0000 N 0 0 -2.3350 5.2470 0.0000 C 0 0 -2.3301 3.7470 0.0000 C 0 0 -3.6414 7.4935 0.0000 C 0 0 -4.9417 8.2414 0.0000 N 0 0 -4.9442 9.7414 0.0000 C 0 0 -3.6464 10.4936 0.0000 C 0 0 -2.3461 9.7458 0.0000 C 0 0 -2.3436 8.2458 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 7.5889 4.4902 0.0000 O 0 0 5.0889 4.4902 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 1 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 17 1 0 21 22 2 0 22 14 1 0 M END > SAM001246994 > C(N1CCN(CC1)c2ncccn2)c3ccc4OCOc4c3.O.Cl > CPD000449302 > 23581808 > NGP-104-01 > C16H18N4O2.0.5H2O.HCl > 343.8142 > 298.3456 > 298.1429 > Tocris Bioscience > 100731 > NCP002237 > H09 > DMSO > 10.0 > mM > 50.0 > uL > 46386844 > 29-SEP-2011 > 0 > 6 > 2 > 2.1E-4 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > 1.56 > CPD000449302 Piribedil > 4 > 50.72 > -2.30 $$$$ 36 40 0 0 1 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.5018 3.7420 0.0000 O 0 0 -7.7993 2.9876 0.0000 C 0 0 -9.1017 3.7333 0.0000 C 0 0 1 0 0 0 -10.4521 3.1101 0.0000 C 0 0 -11.4576 4.2232 0.0000 O 0 0 -10.7097 5.5235 0.0000 C 0 0 1 0 0 0 -12.1915 5.6529 0.0000 C 0 0 -13.0723 4.4376 0.0000 N 0 0 -14.5587 4.4336 0.0000 C 0 0 -15.0012 3.0003 0.0000 C 0 0 -13.7748 2.1366 0.0000 N 0 0 -12.5744 3.0360 0.0000 C 0 0 -9.2420 5.2139 0.0000 O 0 0 -9.8181 6.7146 0.0000 C 0 0 -8.3287 6.5365 0.0000 C 0 0 -7.4298 7.7374 0.0000 C 0 0 -8.0203 9.1162 0.0000 C 0 0 -7.3012 10.0769 0.0000 Cl 0 0 -9.5097 9.2943 0.0000 C 0 0 -10.4086 8.0934 0.0000 C 0 0 -11.6001 8.2359 0.0000 Cl 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 16 15 1 1 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 1 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 21 1 0 19 26 1 0 26 16 1 0 19 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 27 1 0 33 34 1 0 13 35 1 0 35 36 2 0 36 10 1 0 M END > SAM001246983 > CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2 > CPD000058460 > 456201 > NGP-104-01 > C26H28Cl2N4O4 > 531.4404 > 531.4404 > 530.1487 > Tocris Bioscience > 100180 > NCP002237 > A10 > DMSO > 10.0 > mM > 50.0 > uL > 46386810 > 29-SEP-2011 > 0 > 8 > 5 > 2.5E-6 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > 4.30 > CPD000058460 > 5 > 69.06 > -4.77 $$$$ 20 20 0 0 0 0 999 V2000 -2.3447 -3.1374 0.0000 C 0 0 -1.3074 -3.7406 0.0000 N 0 0 -1.3115 -4.9406 0.0000 C 0 0 -0.0048 -2.9950 0.0000 C 0 0 1.2926 -3.7495 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5030 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8934 -3.7569 0.0000 C 0 0 5.1961 -3.0132 0.0000 C 0 0 6.4915 -3.7695 0.0000 C 0 0 6.4843 -5.2694 0.0000 C 0 0 5.1817 -6.0132 0.0000 C 0 0 3.8862 -5.2570 0.0000 N 0 0 8.9915 -2.2566 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 6 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > SAM001247047 > CN(C)CCN(Cc1ccccc1)c2ccccn2.Cl > CPD000058623 > 9066 > NGP-104-01 > C16H21N3.HCl > 291.8250 > 255.3641 > 255.1735 > Tocris Bioscience > 100727 > NCP002237 > B10 > DMSO > 10.0 > mM > 50.0 > uL > 46386917 > 29-SEP-2011 > 0 > 3 > 3 > 8.3E-2 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > 3.05 > CPD000058623 TRIPELENNAMINE HYDROCHLORIDE > 2 > 19.37 > -1.96 $$$$ 17 15 0 0 0 0 999 V2000 5.2024 -2.6932 0.0000 N 0 0 5.2003 -1.4932 0.0000 C 0 0 6.2387 -0.8917 0.0000 N 0 0 3.8990 -0.7455 0.0000 N 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 11.4990 0.0000 0.0000 O 0 0 8.9990 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 7 1 0 14 15 1 0 M END > SAM001246996 > NC(=N)NC(=O)c1nc(Cl)c(N)nc1N.O.Cl > CPD000449325 > 23581809 > NGP-104-01 > C6H8ClN7O.2H2O.HCl > 302.1208 > 229.6293 > 229.0478 > Tocris Bioscience > 101735 > NCP002237 > C10 > DMSO > 10.0 > mM > 50.0 > uL > 46386846 > 29-SEP-2011 > 8 > 8 > 2 > 5.1E-4 > 99.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > -0.49 > CPD000449325 Pyrazinecarboxamide, 3,5-diamino-N-(aminoiminomethyl)-6-chloro- [CAS] > 1 > 156.79 > -2.56 $$$$ 16 17 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 6.3968 0.7504 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 10 1 0 M END > SAM001247002 > Nc1c2CCCCc2nc3ccccc13.Cl > CPD000059105 > 2723754 > NGP-104-01 > C13H14N2.HCl > 234.7293 > 198.2684 > 198.1156 > Tocris Bioscience > 101925 > NCP002237 > D10 > DMSO > 10.0 > mM > 50.0 > uL > 46386852 > 29-SEP-2011 > 2 > 2 > 0 > 6.9E-2 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > 3.13 > CPD000059105 9-AMINO-1,2,3,4-TETRAHYDROACRIDINE HYDROCHLORIDE > 3 > 38.91 > -3.15 $$$$ 22 25 0 0 1 0 999 V2000 2.0413 2.9885 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2 0 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 1 0 0 0 0.8030 -0.3650 0.0000 C 0 0 1 0 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 2 0 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 2 0 0 0 3.3371 1.3372 0.0000 O 0 0 4.5984 3.2544 0.0000 C 0 0 5.6339 3.8610 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 6 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 5 1 0 15 9 1 0 6 16 1 0 16 2 1 0 16 17 1 1 17 18 1 0 18 19 1 0 19 2 1 0 19 20 1 1 19 21 1 0 21 22 3 0 M END > SAM001247008 > C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CC[C@@]1(O)C#C > CPD000058319 > 5991 > NGP-104-01 > C20H24O2 > 296.4108 > 296.4108 > 296.1776 > Tocris Bioscience > 101476 > NCP002237 > E10 > DMSO > 10.0 > mM > 50.0 > uL > 46386858 > 29-SEP-2011 > 2 > 2 > 0 > 6.7E-6 > 99.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > 3.63 > CPD000058319 ETHYNYLESTRADIOL 57-63-6 > 4 > 40.46 > -4.65 $$$$ 17 18 0 0 1 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -2.5987 1.5004 0.0000 C 0 0 2 0 0 0 -3.9492 0.8772 0.0000 O 0 0 -4.9546 1.9903 0.0000 C 0 0 2 0 0 0 -6.4441 1.8282 0.0000 C 0 0 -6.9288 0.7305 0.0000 O 0 0 -4.2067 3.2905 0.0000 C 0 0 1 0 0 0 -4.6965 4.3860 0.0000 O 0 0 -2.7390 2.9810 0.0000 C 0 0 2 0 0 0 -1.8437 3.7801 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 8 9 1 6 9 10 1 0 8 11 1 0 11 12 1 1 11 13 1 0 13 6 1 0 13 14 1 6 5 15 1 0 15 16 2 0 15 17 1 0 17 2 2 0 M END > SAM001247012 > Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 > CPD000449317 > 6253 > NGP-104-01 > C9H13N3O5 > 243.2201 > 243.2201 > 243.0855 > Tocris Bioscience > 101401 > NCP002237 > F10 > DMSO > 10.0 > mM > 50.0 > uL > 46386862 > 29-SEP-2011 > 5 > 8 > 2 > 6.9E-2 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > -2.18 > CPD000449317 2(1H)-Pyrimidinone, 4-amino-1-ÿ-D-arabinofuranosyl- [CAS] 147-94-4 > 2 > 130.83 > -0.74 $$$$ 34 35 0 0 1 0 999 V2000 -2.8664 3.6008 0.0000 C 0 0 -3.9067 3.0027 0.0000 N 0 0 -3.9091 1.5019 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 N 0 0 2.5929 0.7486 0.0000 N 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 -5.2049 3.7560 0.0000 C 0 0 -5.2047 5.2560 0.0000 C 0 0 -6.5036 6.0062 0.0000 C 0 0 -7.8028 5.2564 0.0000 C 0 0 -7.8030 3.7564 0.0000 C 0 0 -6.5041 3.0062 0.0000 C 0 0 -9.1040 6.0044 0.0000 C 0 0 -9.1059 7.2044 0.0000 O 0 0 -10.4028 5.2523 0.0000 N 0 0 -11.7040 6.0002 0.0000 C 0 0 1 0 0 0 -13.0027 5.2482 0.0000 C 0 0 -14.3039 5.9961 0.0000 C 0 0 -15.6027 5.2440 0.0000 C 0 0 -16.6431 5.8421 0.0000 O 0 0 -15.6008 4.0440 0.0000 O 0 0 -11.7094 7.5011 0.0000 C 0 0 -12.7505 8.0979 0.0000 O 0 0 -10.6722 8.1045 0.0000 O 0 0 6.3926 3.3784 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 7 1 0 14 15 2 0 15 4 1 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 1 0 25 24 1 1 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 25 31 1 0 31 32 2 0 31 33 1 0 M END > SAM001246985 > CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O.O > CPD000449324 > 165528 > NGP-104-01 > C20H22N8O5.3H2O > 508.4925 > 454.4466 > 454.1713 > Tocris Bioscience > 101662 > NCP002237 > G10 > DMSO > 10.0 > mM > 50.0 > uL > 46386835 > 29-SEP-2011 > 7 > 13 > 4 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > -0.91 > CPD000449324 L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]- [CAS] > 3 > 210.54 > -3.42 $$$$ 17 17 0 0 0 0 999 V2000 3.6384 -0.9011 0.0000 F 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 F 0 0 3.6377 -2.1009 0.0000 F 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 -1.5004 0.0000 N 0 0 -3.8991 -0.7525 0.0000 C 0 0 -5.1969 -1.5046 0.0000 C 0 0 -5.1945 -3.0046 0.0000 N 0 0 -3.8943 -3.7525 0.0000 C 0 0 -2.5964 -3.0004 0.0000 C 0 0 6.3990 -1.1263 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 11 1 0 M END > SAM001247043 > FC(F)(F)c1cccc(c1)N2CCNCC2.Cl > CPD000449305 > 3084246 > NGP-104-01 > C11H13F3N2.HCl > 266.6946 > 230.2337 > 230.1030 > Tocris Bioscience > 100743 > NCP002237 > H10 > DMSO > 10.0 > mM > 50.0 > uL > 46386913 > 29-SEP-2011 > 1 > 2 > 2 > 3.3E-2 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > 2.10 > CPD000449305 TFMPP > 2 > 15.27 > -2.56 $$$$ 14 15 0 0 1 0 999 V2000 -4.9364 4.9369 0.0000 C 0 0 -4.9300 3.7369 0.0000 C 0 0 -3.6267 2.9927 0.0000 C 0 0 -3.6187 1.4919 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 1 0 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 N 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 8 2 0 13 14 1 0 14 5 1 0 M END > SAM001247006 > CCCN[C@H]1CCc2nc(N)sc2C1 > CPD000449298 > 119570 > NGP-104-01 > C10H17N3S > 211.3261 > 211.3261 > 211.1143 > Tocris Bioscience > 100677 > NCP002237 > A11 > DMSO > 10.0 > mM > 50.0 > uL > 46386856 > 29-SEP-2011 > 3 > 3 > 2 > 2.6E0 > 99.8 > SUPPLIER_QC_DATA > 16-NOV-2007 > CPD000449298 Pramipexole > 2 > 50.94 $$$$ 17 17 0 0 0 0 999 V2000 5.1877 -7.2109 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 N 0 0 2.5886 -6.0033 0.0000 C 0 0 1.5513 -5.4000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 M END > SAM001247018 > CCN(CC)CC(=O)Nc1c(C)cccc1C > CPD000058189 > 3676 > NGP-104-01 > C14H22N2O > 234.3428 > 234.3428 > 234.1732 > Tocris Bioscience > 101620 > NCP002237 > B11 > DMSO > 10.0 > mM > 50.0 > uL > 46386868 > 29-SEP-2011 > 1 > 3 > 3 > 6.4E-2 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > 1.81 > CPD000058189 LIDOCAINE > 1 > 32.34 > -2.58 $$$$ 26 27 0 0 0 0 999 V2000 -3.6251 2.6919 0.0000 C 0 0 -3.6187 1.4919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1855 -2.6254 0.0000 C 0 0 1.3877 -3.5218 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1295 -4.3524 0.0000 C 0 0 5.5991 -4.6533 0.0000 C 0 0 6.5944 -3.5310 0.0000 C 0 0 7.7700 -3.7717 0.0000 Cl 0 0 6.1201 -2.1080 0.0000 C 0 0 4.6506 -1.8071 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 4.0244 4.0756 0.0000 O 0 0 4.4505 2.0415 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 10.5646 -0.1459 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 10 1 0 7 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 19 24 1 0 24 6 1 0 24 25 2 0 25 3 1 0 M END > SAM001246982 > COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)O)c2c1.O > CPD000449290 > 23581802 > NGP-104-01 > C19H16ClNO4.0.25H2O > 362.2981 > 357.7943 > 357.0767 > Tocris Bioscience > 100475 > NCP002237 > C11 > DMSO > 10.3 > mM > 50.0 > uL > 46386809 > 29-SEP-2011 > 1 > 5 > 3 > 7.4E-2 > 99.5 > SUPPLIER_QC_DATA > 16-NOV-2007 > 4.25 > CPD000449290 Indomethacin > 3 > 68.53 > -5.19 $$$$ 23 24 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6109 -7.4996 0.0000 C 0 0 -3.9117 -8.2482 0.0000 C 0 0 -4.0547 -9.7285 0.0000 N 0 0 -5.5230 -10.0353 0.0000 N 0 0 -6.2685 -8.7337 0.0000 N 0 0 -5.2609 -7.6224 0.0000 N 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 16 2 0 7 21 1 0 21 22 2 0 21 23 1 0 M END > SAM001246988 > CCCc1c(O)c(ccc1OCCCCc2nn[nH]n2)C(=O)C > CPD000058555 > 3969 > NGP-104-01 > C16H22N4O3 > 318.3770 > 318.3770 > 318.1691 > Tocris Bioscience > 100601 > NCP002237 > D11 > DMSO > 10.0 > mM > 50.0 > uL > 46386838 > 29-SEP-2011 > 2 > 7 > 5 > 1.3E-2 > 99.5 > SUPPLIER_QC_DATA > 16-NOV-2007 > 3.42 > CPD000058555 LY 171883 88107-10-2 > 2 > 100.99 > -3.29 $$$$ 32 34 0 0 1 0 999 V2000 -0.0259 8.1265 0.0000 F 0 0 -1.0601 7.5178 0.0000 C 0 0 -1.0476 6.0179 0.0000 C 0 0 -2.3403 5.2571 0.0000 C 0 0 -3.6457 5.9961 0.0000 C 0 0 -3.6581 7.4961 0.0000 C 0 0 -2.3654 8.2570 0.0000 C 0 0 -4.9402 5.2369 0.0000 C 0 0 2 0 0 0 -6.2443 5.9781 0.0000 C 0 0 -7.5383 5.2194 0.0000 C 0 0 -7.5281 3.7194 0.0000 N 0 0 -6.2240 2.9782 0.0000 C 0 0 -4.9300 3.7369 0.0000 C 0 0 1 0 0 0 -3.6267 2.9927 0.0000 C 0 0 -3.6187 1.4919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 6.3889 4.9579 0.0000 O 0 0 6.3889 3.7579 0.0000 C 0 0 5.3495 3.1582 0.0000 O 0 0 7.6889 3.0079 0.0000 C 0 0 8.9889 3.7579 0.0000 C 0 0 8.9903 5.2587 0.0000 C 0 0 10.0298 5.8584 0.0000 O 0 0 7.9515 5.8594 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 23 24 2 0 24 16 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 30 32 1 0 M END > SAM001246991 > Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3.OC(=O)/C=C\C(=O)O > CPD000466269 > 6435921 > NGP-104-01 > C19H20FNO3.C4H4O4 > 445.4443 > 329.3723 > 329.1427 > Tocris Bioscience > 100038 > NCP002237 > E11 > DMSO > 10.0 > mM > 50.0 > uL > 46386841 > 29-SEP-2011 > 1 > 4 > 3 > 2.1E-2 > 99.4 > SUPPLIER_QC_DATA > 16-NOV-2007 > CPD000466269 Paroxetine > 4 > 39.72 $$$$ 33 36 0 0 1 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1 0 0 0 3.8911 -1.5017 0.0000 O 0 0 3.8890 -3.0026 0.0000 C 0 0 2.8487 -3.6008 0.0000 O 0 0 5.1872 -3.7556 0.0000 C 0 0 5.1872 -5.2557 0.0000 C 0 0 6.4863 -6.0057 0.0000 C 0 0 6.4862 -7.2057 0.0000 O 0 0 7.7853 -5.2557 0.0000 C 0 0 8.8245 -5.8558 0.0000 O 0 0 7.7853 -3.7557 0.0000 C 0 0 8.8246 -3.1558 0.0000 O 0 0 6.4863 -3.0057 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2 0 0 0 1.2964 1.4973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 3.8926 1.4990 0.0000 C 0 0 3.8951 2.9990 0.0000 C 0 0 5.1953 3.7469 0.0000 C 0 0 5.1972 4.9469 0.0000 O 0 0 6.4931 2.9949 0.0000 C 0 0 7.5333 3.5932 0.0000 O 0 0 6.4907 1.4949 0.0000 C 0 0 7.5290 0.8932 0.0000 O 0 0 5.1905 0.7469 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 6 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 2 0 20 12 1 0 8 21 1 0 21 22 1 0 22 23 1 0 23 6 1 0 23 24 2 0 24 2 1 0 21 25 1 6 25 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 29 30 1 0 29 31 1 0 31 32 1 0 31 33 2 0 33 25 1 0 M END > SAM001247031 > Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4 > CPD000449288 > 65064 > NGP-104-01 > C22H18O11 > 458.3794 > 458.3794 > 458.0849 > Tocris Bioscience > 100468 > NCP002237 > F11 > DMSO > 10.0 > mM > 50.0 > uL > 46386901 > 29-SEP-2011 > 8 > 11 > 3 > 1.3E-3 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > CPD000449288 Epigallocatechin gallate 989-51-5 > 4 > 197.37 $$$$ 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 7 9 1 0 9 10 2 0 9 11 1 0 M END > SAM001247020 > Nc1ccc(O)c(c1)C(=O)O > CPD000145728 > 4075 > NGP-104-01 > C7H7NO3 > 153.1379 > 153.1379 > 153.0425 > Tocris Bioscience > 101661 > NCP002237 > G11 > DMSO > 10.0 > mM > 50.0 > uL > 46386870 > 29-SEP-2011 > 4 > 4 > 1 > 1.9E0 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > 0.75 > CPD000145728 5-Amino-2-hydroxy-benzoic acid 89-57-6 > 1 > 83.55 > -1.10 $$$$ 22 23 0 0 0 0 999 V2000 11.4228 -9.9263 0.0000 C 0 0 10.3821 -10.5239 0.0000 C 0 0 9.0837 -9.7712 0.0000 O 0 0 7.7821 -10.5185 0.0000 C 0 0 7.7797 -11.7185 0.0000 O 0 0 6.4833 -9.7656 0.0000 C 0 0 3 0 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.8467 -10.9971 0.0000 C 0 0 5.0988 -9.6968 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 4 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 14 1 0 6 21 1 0 21 22 1 0 22 6 1 0 M END > SAM001247025 > CCOC(=O)C1(CCCCCCOc2ccc(Cl)cc2)CO1 > CPD000449321 > 123823 > NGP-104-01 > C17H23ClO4 > 326.8216 > 326.8216 > 326.1284 > Tocris Bioscience > 101478 > NCP002237 > H11 > DMSO > 10.0 > mM > 50.0 > uL > 46386895 > 29-SEP-2011 > 0 > 4 > 6 > 3.1E-5 > 99.5 > SUPPLIER_QC_DATA > 16-NOV-2007 > CPD000449321 Oxiranecarboxylic acid, 2-[6-(4-chlorophenoxy)hexyl]-, ethyl ester- [CAS] > 2 > 48.06 $$$$ 24 26 0 0 1 0 999 V2000 4.8454 -0.2717 0.0000 C 0 0 3.8026 0.3219 0.0000 C 0 0 2.5149 -0.4426 0.0000 C 0 0 1.2474 0.3219 0.0000 N 0 0 1.2474 1.8309 0.0000 C 0 0 2 0 0 0 2.5149 2.5552 0.0000 S 0 0 3.8026 1.8309 0.0000 C 0 0 -0.2817 1.8309 0.0000 C 0 0 2 0 0 0 -1.3379 2.8882 0.0000 N 0 0 -0.9497 4.3379 0.0000 C 0 0 0.2095 4.6484 0.0000 O 0 0 -2.0104 5.3997 0.0000 C 0 0 2 0 0 0 -3.1696 5.0893 0.0000 N 0 0 -1.6222 6.8494 0.0000 C 0 0 -2.6809 7.9121 0.0000 C 0 0 -2.2900 9.3603 0.0000 C 0 0 -0.8403 9.7458 0.0000 C 0 0 0.2183 8.6832 0.0000 C 0 0 -0.1726 7.2350 0.0000 C 0 0 -0.2817 0.3219 0.0000 C 0 0 -1.1302 -0.5266 0.0000 O 0 0 2.5083 -1.9432 0.0000 C 0 0 3.5444 -2.5485 0.0000 O 0 0 1.4662 -2.5382 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 1 6 7 1 0 7 2 1 0 5 8 1 0 8 9 1 1 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 6 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 8 20 1 0 20 4 1 0 20 21 2 0 3 22 1 0 22 23 2 0 22 24 1 0 M END > SAM001246761 > CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(=O)O > CPD000338536 > 27447 > NGP-104-02 > C16H17N3O4S > 347.3897 > 347.3897 > 347.0939 > Sequoia Research Products Ltd. > SRP01880c > NCP002243 > A02 > DMSO > 10.0 > mM > 50.0 > uL > 46386774 > 29-SEP-2011 > 4 > 7 > 3 > 4.9E-3 > 98.2 > SUPPLIER_QC_DATA > 15-NOV-2007 > 0.86 > CPD000338536 Cephalexin monohydrate > 3 > 112.73 > -3.07 $$$$ 16 17 0 0 1 0 999 V2000 1.1470 -3.3397 0.0000 O 0 0 1.6332 -2.2426 0.0000 C 0 0 2.8264 -2.1154 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 2 0 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 S 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.6332 -2.2426 0.0000 C 0 0 -1.1470 -3.3397 0.0000 O 0 0 -3.1255 -2.0835 0.0000 C 0 0 2 0 0 0 -4.1114 -3.1971 0.0000 C 0 0 -5.4796 -2.5822 0.0000 C 0 0 -5.3176 -1.0910 0.0000 C 0 0 -6.2065 -0.2849 0.0000 O 0 0 -3.8493 -0.7842 0.0000 N 0 0 1 2 1 0 2 3 2 0 4 2 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 8 9 1 0 9 10 2 0 11 9 1 6 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 11 1 0 M END > SAM001246762 > OC(=O)[C@@H]1CSCN1C(=O)[C@@H]2CCC(=O)N2 > CPD000466390 > 65944 > NGP-104-02 > C9H12N2O4S > 244.2660 > 244.2660 > 244.0517 > Sequoia Research Products Ltd. > SRP02360p > NCP002243 > B02 > DMSO > 10.0 > mM > 50.0 > uL > 46386775 > 29-SEP-2011 > 2 > 6 > 2 > 4.1E0 > 99.5 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466390 PIDOTIMOD > 2 > 86.71 $$$$ 30 32 0 0 1 0 999 V2000 6.1832 1.8251 0.0000 C 0 0 6.1989 3.0250 0.0000 C 0 0 4.9095 3.7931 0.0000 O 0 0 4.9292 5.2938 0.0000 C 0 0 5.9763 5.8799 0.0000 O 0 0 3.6398 6.0620 0.0000 C 0 0 2 0 0 0 3.6578 7.5627 0.0000 C 0 0 4.9660 8.2984 0.0000 C 0 0 4.9839 9.7991 0.0000 C 0 0 6.2903 10.5362 0.0000 C 0 0 6.3052 12.0361 0.0000 C 0 0 5.0137 12.7990 0.0000 C 0 0 3.7073 12.0620 0.0000 C 0 0 3.6924 10.5620 0.0000 C 0 0 2.3316 5.3264 0.0000 N 0 0 2.3137 3.8257 0.0000 C 0 0 1 0 0 0 3.3458 3.2136 0.0000 C 0 0 1.0055 3.0900 0.0000 C 0 0 -0.0267 3.7021 0.0000 O 0 0 0.9876 1.5922 0.0000 N 0 0 2.1968 0.6852 0.0000 C 0 0 1 0 0 0 1.7333 -0.7256 0.0000 C 0 0 0.2217 -0.7054 0.0000 C 0 0 2 0 0 0 -0.9876 -1.5720 0.0000 C 0 0 -2.1968 -0.7054 0.0000 C 0 0 -1.7333 0.7457 0.0000 C 0 0 -0.2419 0.7054 0.0000 C 0 0 2 0 0 0 3.6269 1.1328 0.0000 C 0 0 3.8900 2.3036 0.0000 O 0 0 4.5095 0.3198 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 1 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 6 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 23 22 1 6 23 24 1 0 24 25 1 0 25 26 1 0 27 26 1 6 27 23 1 0 27 20 1 0 21 28 1 6 28 29 2 0 28 30 1 0 M END > SAM001246757 > CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2[C@@H](C[C@@H]3CCC[C@@H]32)C(=O)O > CPD000466386 > 5362129 > NGP-104-02 > C23H32N2O5 > 416.5194 > 416.5194 > 416.2311 > Sequoia Research Products Ltd. > SRP0101151r > NCP002243 > C02 > DMSO > 10.0 > mM > 50.0 > uL > 46386770 > 29-SEP-2011 > 2 > 7 > 6 > 1.1E-3 > 98.0 > SUPPLIER_QC_DATA > 15-NOV-2007 > 0.83 > CPD000466386 RAMIPRIL > 3 > 95.94 > -4.03 $$$$ 26 27 0 0 0 0 999 V2000 6.9559 -3.4495 0.0000 C 0 0 6.1848 -2.5300 0.0000 N 0 3 4.7067 -2.7897 0.0000 C 0 0 3.7419 -1.6400 0.0000 C 0 0 2.2638 -1.8997 0.0000 C 0 0 2.7902 -0.4631 0.0000 C 0 0 3.9723 -0.2566 0.0000 O 0 0 2.0206 0.4576 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.7500 -3.3098 0.0000 C 0 0 2.7138 -4.4592 0.0000 C 0 0 2.2004 -5.8685 0.0000 C 0 0 0.7231 -6.1285 0.0000 C 0 0 -0.2407 -4.9792 0.0000 C 0 0 0.2727 -3.5698 0.0000 C 0 0 5.2069 -1.4197 0.0000 C 0 0 5.7206 -0.0104 0.0000 C 0 0 7.1980 0.2494 0.0000 C 0 0 8.1616 -0.9001 0.0000 C 0 0 7.6479 -2.3094 0.0000 C 0 0 10.2991 -1.8972 0.0000 Br 0 5 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 5 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 2 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 2 1 0 M CHG 2 2 1 26 -1 M END > SAM001246642 > C[N+]1(CCC(C(=O)N)(c2ccccc2)c3ccccc3)CCCCC1.[Br-] > CPD000469284 > 71489 > NGP-104-02 > C22H29N2O.Br- > 417.3908 > 337.4868 > 337.2279 > Sequoia Research Products Ltd. > SRP00470f > NCP002243 > D02 > DMSO > 10.1 > mM > 50.0 > uL > 46386658 > 29-SEP-2011 > 2 > 3 > 2 > 4.0E-1 > 99.0 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000469284 FENPIVERINIUM BROMIDE > 3 > 43.09 $$$$ 20 23 0 0 1 0 999 V2000 2.0413 2.9885 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2 0 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 1 0 0 0 0.8030 -0.3650 0.0000 C 0 0 1 0 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 2 0 0 0 2.0440 0.3467 0.0000 C 0 0 2 0 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 2 0 0 0 3.2968 3.7367 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 6 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 14 1 6 15 5 1 0 15 9 1 0 6 16 1 0 16 2 1 0 16 17 1 1 17 18 1 0 18 19 1 0 19 2 1 0 19 20 1 1 M END > SAM001246751 > C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]2CC[C@@H]1O > CPD000058610 > 9904 > NGP-104-02 > C18H26O2 > 274.4048 > 274.4048 > 274.1932 > Sequoia Research Products Ltd. > SRP00900n > NCP002243 > E02 > DMSO > 10.0 > mM > 50.0 > uL > 46386764 > 29-SEP-2011 > 1 > 2 > 0 > 7.6E-5 > 98.1 > SUPPLIER_QC_DATA > 15-NOV-2007 > 2.60 > CPD000058610 > 4 > 37.30 > -3.70 $$$$ 21 21 0 0 0 0 999 V2000 -0.6453 -7.9670 0.0000 C 0 0 0.0570 -8.9400 0.0000 N 0 0 1.5502 -8.7888 0.0000 C 0 0 2.4298 -10.0049 0.0000 C 0 0 1.8174 -11.3750 0.0000 N 0 3 2.5207 -12.3473 0.0000 O 0 0 0.6238 -11.4984 0.0000 O 0 5 2.1626 -7.4186 0.0000 N 0 0 1.2830 -6.2026 0.0000 C 0 0 1.8954 -4.8324 0.0000 C 0 0 1.0157 -3.6164 0.0000 S 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 S 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.6394 0.8543 0.0000 C 0 0 -3.7533 -0.1515 0.0000 N 0 0 -4.8953 0.2169 0.0000 C 0 0 -3.5017 -1.3249 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 16 21 2 0 21 13 1 0 M CHG 2 5 1 7 -1 M END > SAM001246752 > CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(CN(C)C)n1 > CPD000466384 > 3033637 > NGP-104-02 > C12H21N5O2S2 > 331.4523 > 331.4523 > 331.1136 > Sequoia Research Products Ltd. > SRP05385n > NCP002243 > F02 > DMSO > 10.0 > mM > 50.0 > uL > 46386765 > 29-SEP-2011 > 2 > 7 > 6 > 3.0E0 > 99.3 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466384 NIZATIDINE > 1 > 83.33 $$$$ 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 M END > SAM001246753 > Nc1nc(O)ncc1F > CPD000059047 > 3366 > NGP-104-02 > C4H4FN3O > 129.0939 > 129.0939 > 129.0338 > Sequoia Research Products Ltd. > SRP01027f > NCP002243 > G02 > DMSO > 10.5 > mM > 50.0 > uL > 46386766 > 29-SEP-2011 > 3 > 4 > 0 > 5.7E-1 > 98.0 > SUPPLIER_QC_DATA > 15-NOV-2007 > 0.15 > CPD000059047 5-FLUOROCYTOSINE > 1 > 72.03 > -0.72 $$$$ 19 21 0 0 0 0 999 V2000 1.8883 -3.4824 0.0000 N 0 0 0.8553 -2.8717 0.0000 C 0 0 -0.1899 -3.4614 0.0000 O 0 0 0.8711 -1.3689 0.0000 N 0 0 2.2245 -0.7311 0.0000 C 0 0 3.3446 -1.7734 0.0000 C 0 0 4.7913 -1.3067 0.0000 C 0 0 5.1180 0.0933 0.0000 C 0 0 4.0135 1.1200 0.0000 C 0 0 2.5823 0.7000 0.0000 C 0 0 1.6490 1.9290 0.0000 C 0 0 0.1244 1.9290 0.0000 C 0 0 -0.3998 3.0084 0.0000 O 0 0 -0.7934 0.7623 0.0000 C 0 0 -2.2245 1.1978 0.0000 C 0 0 -3.3290 0.1556 0.0000 C 0 0 -3.0179 -1.2445 0.0000 C 0 0 -1.5712 -1.7423 0.0000 C 0 0 -0.4667 -0.7156 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 4 1 0 19 14 1 0 M END > SAM001246754 > NC(=O)N1c2ccccc2CC(=O)c3ccccc13 > CPD000048684 > 34312 > NGP-104-02 > C15H12N2O2 > 252.2732 > 252.2732 > 252.0898 > Sequoia Research Products Ltd. > SRP012480o > NCP002243 > H02 > DMSO > 10.0 > mM > 50.0 > uL > 46386767 > 29-SEP-2011 > 2 > 4 > 1 > 1.4E-3 > 99.0 > SUPPLIER_QC_DATA > 15-NOV-2007 > 1.76 > CPD000048684 Trileptal > 3 > 63.40 > -3.19 $$$$ 21 22 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 O 0 0 -3.6387 -0.8963 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 O 0 0 1.0432 -3.5993 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 1.0351 3.6026 0.0000 O 0 0 -1.3039 3.7494 0.0000 N 0 0 -1.3070 5.2502 0.0000 C 0 0 3 0 0 0 -2.6061 6.0003 0.0000 C 0 0 -2.6061 7.5003 0.0000 C 0 0 -1.3071 8.2503 0.0000 C 0 0 -0.0080 7.5003 0.0000 N 0 0 -0.0080 6.0003 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 3 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 2 0 13 15 1 0 16 15 1 4 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 M END > SAM001246756 > COc1cc(cc(OC)c1OC)C(=O)NC2CCCNC2 > CPD000466385 > 5597 > NGP-104-02 > C15H22N2O4 > 294.3520 > 294.3520 > 294.1579 > Sequoia Research Products Ltd. > SRP02990t > NCP002243 > A03 > DMSO > 10.1 > mM > 50.0 > uL > 46386769 > 29-SEP-2011 > 2 > 6 > 5 > 3.4E0 > 100.0 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466385 TROXIPIDE > 2 > 68.82 $$$$ 14 14 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 O 0 0 -3.8969 -0.4545 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 8 13 1 0 13 14 2 0 14 5 1 0 M END > SAM001246647 > CC(=O)Nc1ccc(CC(=O)O)cc1 > CPD000466341 > 2018 > NGP-104-02 > C10H11NO3 > 193.2029 > 193.2029 > 193.0738 > Sequoia Research Products Ltd. > SRP02538a > NCP002243 > B03 > DMSO > 10.0 > mM > 50.0 > uL > 46386663 > 29-SEP-2011 > 2 > 4 > 2 > 5.2E0 > 98.5 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466341 ACTARIT 18699-02-0 > 1 > 66.40 $$$$ 28 30 0 0 0 0 999 V2000 -8.3410 2.5913 0.0000 C 0 0 -7.1443 2.5024 0.0000 N 0 0 -6.3951 3.8020 0.0000 C 0 0 -4.9120 4.0265 0.0000 C 0 0 -3.8118 3.0069 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 3 0 0 0 -5.1618 0.6653 0.0000 C 0 0 -6.5954 1.1065 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2907 -2.9981 0.0000 C 0 0 -2.5870 -3.7544 0.0000 C 0 0 -2.5835 -5.2544 0.0000 C 0 0 -3.8807 -6.0076 0.0000 C 0 0 -5.1815 -5.2608 0.0000 C 0 0 -6.2193 -5.8633 0.0000 Cl 0 0 -5.1852 -3.7608 0.0000 C 0 0 -3.8880 -3.0076 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 5.0929 -0.9939 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 2 1 0 6 9 1 4 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 11 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 25 26 1 0 26 9 1 0 26 27 2 0 M END > SAM001246645 > CN1CCCC(CC1)n2nc(Cc3ccc(Cl)cc3)c4ccccc4c2=O.Cl > CPD000469183 > 54360 > NGP-104-02 > C22H24ClN3O.HCl > 418.3674 > 381.9065 > 381.1607 > Sequoia Research Products Ltd. > SRP07805a > NCP002243 > C03 > DMSO > 10.0 > mM > 50.0 > uL > 46386661 > 29-SEP-2011 > 0 > 4 > 2 > 2.5E-3 > 99.0 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000469183 AZELASTINE HCl 79307-93-0 > 4 > 38.13 $$$$ 14 14 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3 0 0 0 3.8916 -4.9570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 2 1 1 4 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 7 1 0 13 14 1 0 M END > SAM001246759 > CC(N)C(=O)Nc1c(C)cccc1C > CPD000466388 > 38945 > NGP-104-02 > C11H16N2O > 192.2618 > 192.2618 > 192.1262 > Sequoia Research Products Ltd. > SRP02375t > NCP002243 > D03 > DMSO > 10.0 > mM > 50.0 > uL > 46386772 > 29-SEP-2011 > 3 > 3 > 2 > 3.0E-1 > 99.1 > SUPPLIER_QC_DATA > 15-NOV-2007 > 0.55 > CPD000466388 TOCAINIDE > 1 > 55.12 > -2.10 $$$$ 22 24 0 0 1 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 1 0 0 0 -2.6111 -0.7486 0.0000 C 0 0 2 0 0 0 -1.2964 -1.4973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 -3.9086 -1.5029 0.0000 C 0 0 -3.9097 -3.0028 0.0000 C 0 0 -5.2093 -3.7519 0.0000 C 0 0 -6.5078 -3.0010 0.0000 C 0 0 -7.5474 -3.6002 0.0000 O 0 0 -6.5067 -1.5010 0.0000 C 0 0 -7.5455 -0.9002 0.0000 O 0 0 -5.2071 -0.7519 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 5 1 0 12 13 1 0 13 2 1 0 13 14 2 0 3 15 1 6 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 2 0 22 15 1 0 M END > SAM001246760 > O[C@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3 > CPD000499525 > 712318 > NGP-104-02 > C15H12O7 > 304.2568 > 304.2568 > 304.0583 > Sequoia Research Products Ltd. > SRP01176t > NCP002243 > E03 > DMSO > 10.1 > mM > 50.0 > uL > 46386773 > 29-SEP-2011 > 5 > 7 > 1 > 98.7 > SUPPLIER_QC_DATA > 15-NOV-2007 > racemate > CPD000499525 TAXIFOLIN-(+/-) > 3 > 127.45 $$$$ 26 29 0 0 1 0 999 V2000 -3.6307 0.6000 0.0000 C 0 0 -2.5914 0.0000 0.0000 C 0 0 1 0 0 0 -2.5914 -1.4965 0.0000 C 0 0 -1.2957 -2.2629 0.0000 O 0 0 0.0000 -1.4965 0.0000 C 0 0 1.2957 -2.2629 0.0000 C 0 0 1.2957 -3.7637 0.0000 N 0 0 2.5875 -4.5252 0.0000 C 0 0 2.5739 -6.0251 0.0000 C 0 0 1.2681 -6.7633 0.0000 N 0 0 1.2572 -7.9633 0.0000 C 0 0 -0.0241 -6.0016 0.0000 C 0 0 -0.0105 -4.5016 0.0000 C 0 0 2.5914 -1.4965 0.0000 C 0 0 3.6338 -2.0910 0.0000 F 0 0 2.5914 0.0000 0.0000 C 0 0 1.2957 0.7482 0.0000 C 0 0 1.2957 2.2447 0.0000 C 0 0 2.3381 2.8392 0.0000 O 0 0 0.0000 3.0112 0.0000 C 0 0 -1.2957 2.2447 0.0000 C 0 0 -1.2957 0.7482 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 -0.0031 4.5117 0.0000 C 0 0 -1.0432 5.1102 0.0000 O 0 0 1.0351 5.1135 0.0000 O 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 7 1 0 6 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 2 1 0 22 23 1 0 23 5 1 0 23 17 2 0 20 24 1 0 24 25 2 0 24 26 1 0 M END > SAM001246758 > C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4c(=O)c(cn1c24)C(=O)O > CPD000466387 > 149096 > NGP-104-02 > C18H20FN3O4 > 361.3741 > 361.3741 > 361.1437 > Sequoia Research Products Ltd. > SRP01385l > NCP002243 > F03 > DMSO > 10.0 > mM > 50.0 > uL > 46386771 > 29-SEP-2011 > 1 > 7 > 2 > 7.2E-4 > 99.9 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466387 LEVOFLOXACIN > 4 > 75.01 $$$$ 36 38 0 0 0 0 999 V2000 -3.5494 -2.5554 0.0000 N 0 0 -3.8560 -1.3953 0.0000 C 0 0 1 0 0 0 -2.7908 -0.3380 0.0000 C 0 0 -3.0974 0.8222 0.0000 O 0 0 -1.3423 -0.7310 0.0000 N 0 0 -0.2817 0.3219 0.0000 C 0 0 1 0 0 0 1.2474 0.3219 0.0000 C 0 0 1 0 0 0 2.5149 -0.4426 0.0000 S 0 0 3.8026 0.3219 0.0000 C 0 0 3.8026 1.8309 0.0000 C 0 0 2.5149 2.5552 0.0000 C 0 0 1.2474 1.8309 0.0000 N 0 0 -0.2817 1.8309 0.0000 C 0 0 -1.1302 2.6794 0.0000 O 0 0 2.5080 4.0565 0.0000 C 0 0 3.5440 4.6620 0.0000 O 0 0 1.4658 4.6513 0.0000 O 0 0 5.0953 2.5932 0.0000 C 0 0 6.4025 1.8557 0.0000 S 0 0 7.6952 2.6182 0.0000 C 0 0 9.0535 2.0126 0.0000 C 0 0 10.0445 3.1386 0.0000 N 0 0 9.2798 4.4290 0.0000 N 0 0 7.8162 4.1005 0.0000 N 0 0 -5.3045 -1.0023 0.0000 C 0 0 -5.6903 0.4473 0.0000 C 0 0 -7.1385 0.8380 0.0000 C 0 0 -8.2010 -0.2208 0.0000 C 0 0 -9.3596 0.0918 0.0000 O 0 0 -7.8153 -1.6703 0.0000 C 0 0 -6.3671 -2.0611 0.0000 C 0 0 13.8445 1.8084 0.0000 C 0 0 13.8445 0.6084 0.0000 C 0 0 3 0 0 0 12.8051 0.0087 0.0000 O 0 0 15.1445 -0.1416 0.0000 C 0 0 16.1839 0.4581 0.0000 O 0 0 2 1 1 6 2 3 1 0 3 4 2 0 3 5 1 0 6 5 1 6 6 7 1 0 7 8 1 6 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 1 0 13 6 1 0 13 14 2 0 11 15 1 0 15 16 2 0 15 17 1 0 10 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 20 1 0 2 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 31 25 1 0 33 32 1 4 33 34 1 0 33 35 1 0 35 36 1 0 M END > SAM001246643 > N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3c[nH]nn3)c4ccc(O)cc4.CC(O)CO > CPD000469182 > 6410757 > NGP-104-02 > C18H18N6O5S2.C3H8O2 > 538.5936 > 462.4992 > 462.0780 > Sequoia Research Products Ltd. > SRP01886c > NCP002243 > G03 > DMSO > 10.0 > mM > 50.0 > uL > 46386659 > 29-SEP-2011 > 6 > 11 > 5 > 1.5E-3 > 83.8 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000469182 CEFATRIZINE PROPYLENE GLYCOL > 4 > 174.53 $$$$ 24 24 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5972 1.5031 0.0000 O 0 0 2.5955 2.7031 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.0990 0.7364 0.0000 C 0 0 -10.4003 1.4841 0.0000 C 0 0 -11.6990 0.7318 0.0000 C 0 0 -13.0003 1.4796 0.0000 C 0 0 -14.2989 0.7273 0.0000 C 0 0 -15.3394 1.3252 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 4 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 3 1 0 12 13 2 0 9 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > SAM001246700 > COC1=C(OC)C(=O)C(=C(C)C1=O)CCCCCCCCCCO > CPD000466364 > 3686 > NGP-104-02 > C19H30O5 > 338.4460 > 338.4460 > 338.2093 > Sequoia Research Products Ltd. > SRP00400i > NCP002243 > H03 > DMSO > 10.2 > mM > 50.0 > uL > 46386682 > 29-SEP-2011 > 1 > 5 > 7 > 1.2E-4 > 98.9 > SUPPLIER_QC_DATA > 15-NOV-2007 > 3.99 > CPD000466364 IDEBENONE 58186-27-9 > 1 > 72.83 > -4.30 $$$$ 23 24 0 0 1 0 999 V2000 9.3012 -3.1974 0.0000 C 0 0 8.1609 -2.8234 0.0000 C 0 0 7.8525 -1.3573 0.0000 N 0 0 8.8523 -0.2390 0.0000 C 0 0 8.0978 1.0574 0.0000 C 0 0 6.6317 0.7404 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 1 0 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 N 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.0432 -3.5994 0.0000 C 0 0 0.0000 3.0008 0.0000 S 0 0 1.0388 3.6015 0.0000 O 0 0 -1.0394 3.6005 0.0000 O 0 0 -0.0006 4.2008 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 1 6 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 1 0 14 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 M END > SAM001246703 > CCN1CCC[C@H]1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N > CPD000466366 > 688272 > NGP-104-02 > C15H23N3O4S > 341.4267 > 341.4267 > 341.1409 > Sequoia Research Products Ltd. > SRP01395l > NCP002243 > A04 > DMSO > 10.0 > mM > 50.0 > uL > 46386685 > 29-SEP-2011 > 3 > 7 > 5 > 1.6E-1 > 99.6 > SUPPLIER_QC_DATA > 15-NOV-2007 > 1.20 > CPD000466366 LEVOSULPIRIDE > 2 > 101.73 > -2.81 $$$$ 13 14 0 0 0 0 999 V2000 4.6873 -4.3927 0.0000 N 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 N 0 0 3.9511 -0.8815 0.0000 C 0 0 4.1955 0.2934 0.0000 O 0 0 2.5987 -1.5004 0.0000 C 0 0 3 0 0 0 2.7343 -2.9815 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 2 1 0 6 8 1 4 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > SAM001246706 > NC1=NC(=O)C(O1)c2ccccc2 > CPD000238142 > 4723 > NGP-104-02 > C9H8N2O2 > 176.1752 > 176.1752 > 176.0585 > Sequoia Research Products Ltd. > SRP01090p > NCP002243 > B04 > DMSO > 10.0 > mM > 50.0 > uL > 46386687 > 29-SEP-2011 > 2 > 4 > 1 > 2.3E-2 > 99.9 > SUPPLIER_QC_DATA > 15-NOV-2007 > 0.54 > CPD000238142 Pemoline > 2 > 64.68 > -2.25 $$$$ 22 24 0 0 0 0 999 V2000 3.6380 -2.1004 0.0000 N 0 0 2.5988 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6030 2.9985 0.0000 C 0 0 -3.9023 3.7481 0.0000 C 0 0 -3.9029 5.2481 0.0000 C 0 0 -2.6041 5.9986 0.0000 C 0 0 -2.6047 7.4994 0.0000 C 0 0 -2.6052 8.6994 0.0000 N 0 0 -1.3048 5.2491 0.0000 C 0 0 -1.3042 3.7491 0.0000 C 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2526 1.3618 0.0000 C 0 0 -6.2524 0.2436 0.0000 N 0 0 -5.4979 -1.0529 0.0000 C 0 0 -4.0317 -0.7359 0.0000 N 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 3 0 13 16 1 0 16 17 2 0 17 10 1 0 9 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 18 1 0 M END > SAM001246649 > N#Cc1ccc(cc1)C(c2ccc(C#N)cc2)n3cncn3 > CPD000466343 > 3902 > NGP-104-02 > C17H11N5 > 285.3085 > 285.3085 > 285.1014 > Sequoia Research Products Ltd. > SRP01285l > NCP002243 > C04 > DMSO > 10.0 > mM > 50.0 > uL > 46386665 > 29-SEP-2011 > 0 > 5 > 1 > 2.8E-5 > 99.1 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466343 LETROZOLE > 3 > 78.29 $$$$ 26 28 0 0 1 0 999 V2000 4.2404 -3.5772 0.0000 C 0 0 4.8162 -2.5244 0.0000 C 0 0 1 0 0 0 6.0159 -2.4970 0.0000 O 0 0 4.0387 -1.2480 0.0000 C 0 0 2 0 0 0 4.4028 0.2427 0.0000 C 0 0 1 0 0 0 5.1654 1.5080 0.0000 C 0 0 1 0 0 0 6.3612 1.6091 0.0000 C 0 0 4.1948 2.6347 0.0000 C 0 0 2.8254 2.0454 0.0000 C 0 0 2.9467 0.5893 0.0000 N 0 0 2.5654 -0.9014 0.0000 C 0 0 1.5390 -1.5231 0.0000 O 0 0 1.5388 2.8139 0.0000 C 0 0 1.5558 4.0138 0.0000 O 0 0 0.4910 2.2290 0.0000 O 0 0 4.5291 4.0952 0.0000 S 0 0 3.4302 5.1174 0.0000 C 0 0 2 0 0 0 3.6241 6.5920 0.0000 C 0 0 2.2626 7.2215 0.0000 N 0 0 1.2432 6.1211 0.0000 C 0 0 1 0 0 0 1.9747 4.8115 0.0000 C 0 0 -0.2448 6.2957 0.0000 C 0 0 -0.7193 7.3979 0.0000 O 0 0 -1.1424 5.0928 0.0000 N 0 0 -2.3342 5.2327 0.0000 C 0 0 -0.6680 3.9906 0.0000 C 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 6 10 11 1 0 4 11 1 1 11 12 2 0 9 13 1 0 13 14 2 0 13 15 1 0 8 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 17 1 0 20 22 1 1 22 23 2 0 22 24 1 0 24 25 1 0 24 26 1 0 M END > SAM001246650 > C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)N(C)C > CPD000469184 > 441130 > NGP-104-02 > C17H25N3O5S > 383.4641 > 383.4641 > 383.1514 > Sequoia Research Products Ltd. > SRP02110m > NCP002243 > D04 > DMSO > 10.0 > mM > 50.0 > uL > 46386666 > 29-SEP-2011 > 3 > 8 > 4 > 2.3E-1 > 100.0 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000469184 MEROPENEM > 3 > 110.18 $$$$ 35 35 0 0 1 0 999 V2000 7.8266 -15.7505 0.0000 C 0 0 7.8241 -14.5505 0.0000 C 0 0 6.5232 -13.8020 0.0000 C 0 0 6.5201 -12.3012 0.0000 C 0 0 5.2192 -11.5527 0.0000 C 0 0 5.2160 -10.0519 0.0000 C 0 0 3.9152 -9.3034 0.0000 C 0 0 3.9120 -7.8025 0.0000 C 0 0 2.6112 -7.0540 0.0000 C 0 0 2.6080 -5.5532 0.0000 C 0 0 1.3072 -4.8047 0.0000 C 0 0 1.3040 -3.3039 0.0000 C 0 0 1 0 0 0 0.0032 -2.5554 0.0000 C 0 0 0.0000 -1.0607 0.0000 C 0 0 2 0 0 0 1.0607 0.0000 0.0000 O 0 0 0.0000 1.0607 0.0000 C 0 0 0.0000 2.2607 0.0000 O 0 0 -1.0607 0.0000 0.0000 C 0 0 1 0 0 0 -2.5554 0.0031 0.0000 C 0 0 -3.3039 1.3040 0.0000 C 0 0 -4.8047 1.3071 0.0000 C 0 0 -5.5532 2.6080 0.0000 C 0 0 -7.0541 2.6111 0.0000 C 0 0 -7.6525 3.6512 0.0000 C 0 0 2.6009 -2.5485 0.0000 O 0 0 2.5961 -1.0477 0.0000 C 0 0 1.5547 -0.4513 0.0000 O 0 0 3.8929 -0.2923 0.0000 C 0 0 2 0 0 0 5.1969 -1.0354 0.0000 C 0 0 6.4929 -0.2786 0.0000 C 0 0 7.5354 -0.8728 0.0000 C 0 0 6.4865 0.9214 0.0000 C 0 0 3.8881 1.2085 0.0000 N 0 0 5.1850 1.9639 0.0000 C 0 0 5.1811 3.1639 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 1 12 13 1 0 14 13 1 1 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 14 1 0 18 19 1 6 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 12 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 1 29 30 1 0 30 31 1 0 30 32 1 0 28 33 1 0 33 34 1 0 34 35 2 0 M END > SAM001246637 > CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O > CPD000466339 > 3034010 > NGP-104-02 > C29H53NO5 > 495.7467 > 495.7467 > 495.3923 > Sequoia Research Products Ltd. > SRP01240o > NCP002243 > E04 > DMSO > 10.0 > mM > 50.0 > uL > 46386654 > 29-SEP-2011 > 1 > 6 > 12 > 2.9E-8 > 98.3 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466339 ORLISTAT 96829-58-2 > 1 > 81.70 $$$$ 23 25 0 0 0 0 999 V2000 -7.9021 2.6099 0.0000 C 0 0 -7.6551 1.4356 0.0000 C 0 0 -8.6546 0.3171 0.0000 N 0 0 -7.8998 -0.9791 0.0000 C 0 0 -6.4337 -0.6617 0.0000 C 0 0 -6.3014 0.8196 0.0000 N 0 0 -5.0029 1.5722 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 3 0 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -2.5030 2.7388 0.0000 O 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 0.0000 -2.5190 0.0000 C 0 0 6.2372 0.1099 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 1 0 6 7 1 0 8 7 1 4 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 11 1 0 21 22 1 0 M END > SAM001246631 > Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C.Cl > CPD000469179 > 68647 > NGP-104-02 > C18H19N3O.HCl > 329.8304 > 293.3695 > 293.1528 > Sequoia Research Products Ltd. > SRP01235o > NCP002243 > F04 > DMSO > 10.0 > mM > 50.0 > uL > 46386648 > 29-SEP-2011 > 0 > 4 > 1 > 7.0E-4 > 99.3 > SUPPLIER_QC_DATA > 15-NOV-2007 > 2.55 > CPD000469179 > 4 > 39.82 > -3.06 $$$$ 23 26 0 0 1 0 999 V2000 -0.2950 1.6342 0.0000 C 0 0 0.7456 1.0365 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2 0 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 1 0 0 0 0.8030 -0.3650 0.0000 C 0 0 1 0 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 2 0 0 0 2.0440 0.3467 0.0000 C 0 0 2 0 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 2 0 0 0 2.2475 3.1071 0.0000 O 0 0 4.5984 3.2544 0.0000 C 0 0 5.6339 3.8610 0.0000 C 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 6 5 1 1 6 7 1 0 7 8 1 6 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 16 15 1 6 16 6 1 0 16 10 1 0 7 17 1 0 17 3 1 0 17 18 1 1 18 19 1 0 19 20 1 0 20 3 1 0 20 21 1 1 20 22 1 0 22 23 3 0 M END > SAM001246694 > CC[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]2CC[C@@]1(O)C#C > CPD000059117 > 13109 > NGP-104-02 > C21H28O2 > 312.4538 > 312.4538 > 312.2089 > Sequoia Research Products Ltd. > SRP01390l > NCP002243 > G04 > DMSO > 10.0 > mM > 50.0 > uL > 46386677 > 29-SEP-2011 > 1 > 2 > 1 > 2.3E-5 > 98.7 > SUPPLIER_QC_DATA > 15-NOV-2007 > 3.25 > CPD000059117 LEVONORGESTREL > 4 > 37.30 > -4.74 $$$$ 23 23 0 0 1 0 999 V2000 2.5956 -2.7031 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1 0 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 1 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -9.0967 3.7462 0.0000 C 0 0 -9.0947 5.2471 0.0000 C 0 0 -10.3929 6.0001 0.0000 C 0 0 -10.3912 7.2001 0.0000 O 0 0 -11.4331 5.4019 0.0000 O 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 5.0973 2.2485 0.0000 Cl 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 3 1 0 6 9 1 1 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 15 21 1 0 21 22 2 0 22 12 1 0 M END > SAM001246695 > NC[C@H]1CC[C@@H](CC1)C(=O)Oc2ccc(CCC(=O)O)cc2.Cl > CPD000469197 > 34001 > NGP-104-02 > C17H23NO4.HCl > 341.8362 > 305.3753 > 305.1627 > Sequoia Research Products Ltd. > SRP02040c > NCP002243 > H04 > DMSO > 10.0 > mM > 50.0 > uL > 46386678 > 29-SEP-2011 > 3 > 5 > 5 > 2.6E-3 > 98.6 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000469197 CETRAXATE HCl > 2 > 89.62 $$$$ 22 25 0 0 0 0 999 V2000 -0.3653 -3.4291 0.0000 C 0 0 0.6840 -2.8471 0.0000 C 0 0 2.0706 -3.4942 0.0000 N 0 0 3.1059 -2.4034 0.0000 N 0 0 2.3849 -1.0353 0.0000 C 0 0 3.0874 0.3143 0.0000 C 0 0 2.4219 1.7563 0.0000 N 0 0 0.9429 2.0521 0.0000 C 0 0 0.5151 3.4906 0.0000 C 0 0 -0.9538 3.8040 0.0000 C 0 0 -1.4168 5.2308 0.0000 C 0 0 -0.4127 6.3451 0.0000 C 0 0 1.0544 6.0327 0.0000 C 0 0 1.5174 4.6060 0.0000 C 0 0 0.0000 1.1277 0.0000 C 0 0 -1.3126 1.8857 0.0000 C 0 0 -2.6437 1.1277 0.0000 C 0 0 -3.6812 1.7308 0.0000 Cl 0 0 -2.6437 -0.3882 0.0000 C 0 0 -1.3126 -1.1462 0.0000 C 0 0 0.0000 -0.3882 0.0000 C 0 0 0.8689 -1.3311 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 8 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 21 15 1 0 21 22 1 0 22 2 1 0 22 5 1 0 M END > SAM001246696 > Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4-n12 > CPD000149316 > 2118 > NGP-104-02 > C17H13ClN4 > 308.7708 > 308.7708 > 308.0828 > Sequoia Research Products Ltd. > SRP04905a > NCP002243 > A05 > DMSO > 10.0 > mM > 50.0 > uL > 46386679 > 29-SEP-2011 > 0 > 4 > 1 > 7.1E-5 > 99.6 > SUPPLIER_QC_DATA > 15-NOV-2007 > 2.23 > CPD000149316 Alprazolam > 4 > 43.07 > -3.99 $$$$ 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 N 0 0 -2.5987 1.5004 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -3.9014 3.7484 0.0000 C 0 0 -3.9034 4.9484 0.0000 Cl 0 0 -2.6012 3.0004 0.0000 C 0 0 -1.5630 3.6021 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 9 1 0 15 16 1 0 M END > SAM001246697 > Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl > CPD000058464 > 3878 > NGP-104-02 > C9H7Cl2N5 > 256.0945 > 256.0945 > 255.0078 > Sequoia Research Products Ltd. > SRP01130l > NCP002243 > B05 > DMSO > 10.3 > mM > 50.0 > uL > 46386680 > 29-SEP-2011 > 4 > 5 > 1 > 4.0E-3 > 99.7 > SUPPLIER_QC_DATA > 15-NOV-2007 > 1.87 > CPD000058464 LAMOTRIGINE > 2 > 90.71 > -2.72 $$$$ 15 15 0 0 0 0 999 V2000 3.6472 -3.5953 0.0000 C 0 0 2.6060 -2.9986 0.0000 C 0 0 2.6003 -1.4977 0.0000 N 0 0 3.8990 -0.7455 0.0000 C 0 0 3.8969 0.4545 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 7.5395 -1.3388 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 3 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 M END > SAM001246702 > CCN(C(=O)/C=C/C)c1ccccc1C > CPD000059145 > 688020 > NGP-104-02 > C13H17NO > 203.2851 > 203.2851 > 203.1310 > Sequoia Research Products Ltd. > SRP04515c > NCP002243 > C05 > DMSO > 10.3 > mM > 50.0 > uL > 46386684 > 29-SEP-2011 > 0 > 2 > 2 > 9.5E-4 > 99.1 > SUPPLIER_QC_DATA > 15-NOV-2007 > 2.70 > CPD000059145 N-Ethyl-o-crotonotoluidide 483-63-6 > 1 > 20.31 > -2.76 $$$$ 16 16 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3 0 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 4.9292 -5.8600 0.0000 C 0 0 3.8889 -6.4578 0.0000 C 0 0 2.8509 -5.8560 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 2 1 1 4 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 2 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 10 1 0 M END > SAM001246699 > CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 > CPD000472526 > 444 > NGP-104-02 > C13H18ClNO > 239.7461 > 239.7461 > 239.1076 > Sequoia Research Products Ltd. > SRP03725a > NCP002243 > D05 > DMSO > 10.1 > mM > 50.0 > uL > 46386681 > 29-SEP-2011 > 1 > 2 > 2 > 9.1E-4 > 100.0 > SUPPLIER_QC_DATA > 15-NOV-2007 > 3.28 > CPD000472526 AMFEBUTAMONE HCl 31677-93-7 > 1 > 29.10 > -3.54 $$$$ 28 30 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 N 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 O 0 0 -3.9072 -2.7019 0.0000 C 0 0 3.8942 1.4964 0.0000 N 0 0 3.8963 2.6964 0.0000 C 0 0 5.1929 0.7441 0.0000 C 0 0 6.4942 1.4919 0.0000 C 0 0 7.7928 0.7396 0.0000 C 0 0 9.0941 1.4873 0.0000 N 0 0 10.3928 0.7351 0.0000 C 0 0 10.3907 -0.4649 0.0000 O 0 0 11.6941 1.4828 0.0000 C 0 0 3 0 0 0 13.0455 0.8618 0.0000 C 0 0 14.0492 1.9765 0.0000 C 0 0 13.2992 3.2755 0.0000 C 0 0 11.8320 2.9637 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 5 1 0 11 12 1 0 12 13 2 0 13 3 1 0 13 14 1 0 14 15 1 0 7 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 24 22 1 4 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 24 1 0 M END > SAM001246638 > COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C3CCCO3 > CPD000466340 > 2092 > NGP-104-02 > C19H27N5O4 > 389.4561 > 389.4561 > 389.2063 > Sequoia Research Products Ltd. > SRP04165a > NCP002243 > E05 > DMSO > 10.0 > mM > 50.0 > uL > 46386655 > 29-SEP-2011 > 3 > 9 > 6 > 5.5E-2 > 98.5 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466340 ALFUZOSIN > 3 > 111.83 $$$$ 25 26 0 0 0 0 999 V2000 9.3012 -3.1974 0.0000 C 0 0 8.1609 -2.8234 0.0000 C 0 0 7.8525 -1.3573 0.0000 N 0 0 8.8523 -0.2390 0.0000 C 0 0 8.0978 1.0574 0.0000 C 0 0 6.6317 0.7404 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 3 0 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 N 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.0432 -3.5994 0.0000 C 0 0 0.0000 3.0008 0.0000 S 0 0 -1.0394 3.6005 0.0000 O 0 0 -0.0006 4.2008 0.0000 O 0 0 1.2993 3.7521 0.0000 C 0 0 1.2992 4.9521 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 1 4 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 12 1 0 18 19 1 0 19 20 1 0 14 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 24 25 1 0 M END > SAM001246639 > CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)S(=O)(=O)CC > CPD000449309 > 2159 > NGP-104-02 > C17H27N3O4S > 369.4807 > 369.4807 > 369.1722 > Sequoia Research Products Ltd. > SRP05612a > NCP002243 > F05 > DMSO > 10.0 > mM > 50.0 > uL > 46386656 > 29-SEP-2011 > 3 > 7 > 5 > 1.9E-1 > 99.0 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000449309 Amisulpride > 2 > 101.73 $$$$ 31 33 0 0 0 0 999 V2000 -2.8080 -5.2367 0.0000 C 0 0 -1.7750 -5.8473 0.0000 N 0 0 -0.4678 -5.1099 0.0000 C 0 0 -0.4519 -3.6092 0.0000 C 0 0 0.8553 -2.8717 0.0000 C 0 0 0.8711 -1.3689 0.0000 N 0 0 2.2245 -0.7311 0.0000 C 0 0 3.3446 -1.7734 0.0000 C 0 0 4.7913 -1.3067 0.0000 C 0 0 5.1180 0.0933 0.0000 C 0 0 4.0135 1.1200 0.0000 C 0 0 2.5823 0.7000 0.0000 C 0 0 1.6490 1.9290 0.0000 C 0 0 0.1244 1.9290 0.0000 C 0 0 -0.7934 0.7623 0.0000 C 0 0 -2.2245 1.1978 0.0000 C 0 0 -3.3290 0.1556 0.0000 C 0 0 -3.0179 -1.2445 0.0000 C 0 0 -1.5712 -1.7423 0.0000 C 0 0 -0.4667 -0.7156 0.0000 C 0 0 -1.7909 -7.3481 0.0000 C 0 0 -3.0981 -8.0855 0.0000 C 0 0 -4.1311 -7.4748 0.0000 O 0 0 -3.1140 -9.5862 0.0000 C 0 0 -4.4194 -10.3252 0.0000 C 0 0 -4.4322 -11.8251 0.0000 C 0 0 -3.1396 -12.5862 0.0000 C 0 0 -3.1499 -13.7862 0.0000 Cl 0 0 -1.8342 -11.8474 0.0000 C 0 0 -1.8214 -10.3474 0.0000 C 0 0 7.6180 -6.0790 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 6 1 0 20 15 1 0 2 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 30 24 1 0 M END > SAM001246632 > CN(CCCN1c2ccccc2CCc3ccccc13)CC(=O)c4ccc(Cl)cc4.Cl > CPD000469292 > 33611 > NGP-104-02 > C26H27ClN2O.HCl > 455.4287 > 418.9678 > 418.1811 > Sequoia Research Products Ltd. > SRP015615l > NCP002243 > G05 > DMSO > 10.0 > mM > 50.0 > uL > 46386649 > 29-SEP-2011 > 0 > 3 > 3 > 1.1E-7 > 99.5 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000469292 LOFEPRAMINE > 4 > 23.55 $$$$ 31 34 0 0 1 0 999 V2000 2.0825 2.3453 0.0000 O 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1 0 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 0 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 2.5889 0.0182 0.0000 N 0 0 4.0872 0.0382 0.0000 C 0 0 4.8208 1.3475 0.0000 C 0 0 6.3215 1.3677 0.0000 C 0 0 7.0552 2.6770 0.0000 C 0 0 8.5559 2.6972 0.0000 N 0 0 9.2911 4.0047 0.0000 C 0 0 10.7910 4.0219 0.0000 C 0 0 11.5558 2.7315 0.0000 N 0 0 10.8207 1.4240 0.0000 C 0 0 9.3208 1.4068 0.0000 C 0 0 13.0564 2.7486 0.0000 C 0 0 13.9323 1.5439 0.0000 N 0 0 15.3273 2.0174 0.0000 S 0 0 15.3253 3.5107 0.0000 C 0 0 16.4483 4.5112 0.0000 C 0 0 16.1178 5.9945 0.0000 C 0 0 14.6935 6.4490 0.0000 C 0 0 13.5650 5.4312 0.0000 C 0 0 13.9010 3.9652 0.0000 C 0 0 18.9483 1.9104 0.0000 Cl 0 0 1 2 2 0 2 3 1 0 3 4 1 6 4 5 1 0 5 6 1 0 6 7 1 0 8 7 1 6 8 3 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 2 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 22 1 0 30 25 1 0 M END > SAM001246688 > O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN3CCN(CC3)c4nsc5ccccc45.Cl > CPD000466362 > 115367 > NGP-104-02 > C23H30N4O2S.HCl > 463.0395 > 426.5786 > 426.2089 > Sequoia Research Products Ltd. > SRP01320P > NCP002243 > H05 > DMSO > 10.0 > mM > 50.0 > uL > 46386671 > 29-SEP-2011 > 0 > 6 > 4 > 2.3E-4 > 98.5 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466362 PEROSPIRONE HCl > 5 > 56.75 $$$$ 58 63 0 0 1 0 999 V2000 -6.4342 2.1263 0.0000 C 0 0 -5.2424 2.2662 0.0000 C 0 0 -4.7680 3.3684 0.0000 O 0 0 -4.3459 1.0625 0.0000 O 0 0 -4.9386 -0.3081 0.0000 C 0 0 1 0 0 0 -5.6680 0.9523 0.0000 C 0 0 -6.9384 0.2330 0.0000 O 0 0 -6.2190 -1.0374 0.0000 C 0 0 2 0 0 0 -6.2197 -2.4874 0.0000 C 0 0 -4.9401 -3.2181 0.0000 C 0 0 2 0 0 0 -4.9407 -4.4180 0.0000 O 0 0 -3.6697 -2.4887 0.0000 C 0 0 2 0 0 0 -3.6703 -3.6887 0.0000 C 0 0 -3.6690 -1.0387 0.0000 C 0 0 2 0 0 0 -2.3886 -0.3093 0.0000 C 0 0 2 0 0 0 -2.3882 1.1846 0.0000 O 0 0 -1.0887 1.9355 0.0000 C 0 0 -0.0495 1.3356 0.0000 O 0 0 -1.0884 3.4364 0.0000 C 0 0 -2.3857 4.1894 0.0000 C 0 0 -2.3822 5.6894 0.0000 C 0 0 -1.0815 6.4365 0.0000 C 0 0 0.2158 5.6835 0.0000 C 0 0 0.2124 4.1835 0.0000 C 0 0 -1.1190 -1.0400 0.0000 C 0 0 1 0 0 0 -1.1184 0.1600 0.0000 O 0 0 0.1514 -0.3106 0.0000 C 0 0 1.4310 -1.0413 0.0000 C 0 0 2 0 0 0 2.7297 -0.2949 0.0000 O 0 0 4.0285 -1.0471 0.0000 C 0 0 4.0265 -2.2471 0.0000 O 0 0 5.3297 -0.2992 0.0000 C 0 0 2 0 0 0 5.3317 0.9008 0.0000 O 0 0 6.6284 -1.0514 0.0000 C 0 0 1 0 0 0 6.6229 -2.5522 0.0000 N 0 0 5.3208 -3.2986 0.0000 C 0 0 4.2836 -2.6951 0.0000 O 0 0 5.3152 -4.7994 0.0000 O 0 0 4.0132 -5.5458 0.0000 C 0 0 4.0087 -6.7458 0.0000 C 0 0 2.9760 -4.9423 0.0000 C 0 0 2.9718 -6.1421 0.0000 C 0 0 7.9297 -0.3035 0.0000 C 0 0 9.2288 -1.0534 0.0000 C 0 0 10.5278 -0.3033 0.0000 C 0 0 10.5277 1.1967 0.0000 C 0 0 9.2287 1.9466 0.0000 C 0 0 7.9297 1.1965 0.0000 C 0 0 1.4303 -2.4913 0.0000 C 0 0 0.1499 -3.2206 0.0000 C 0 0 -1.1197 -2.4900 0.0000 C 0 0 1 0 0 0 -1.1203 -3.6900 0.0000 O 0 0 -2.3901 -3.2193 0.0000 C 0 0 -2.3907 -4.4193 0.0000 O 0 0 -0.1583 0.2795 0.0000 C 0 0 0.9430 0.7560 0.0000 C 0 0 -1.1110 1.0092 0.0000 C 0 0 2.4703 -3.0898 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 8 7 1 1 8 5 1 0 8 9 1 0 9 10 1 0 10 11 1 1 10 12 1 0 12 13 1 1 14 12 1 1 14 5 1 0 14 15 1 0 15 16 1 6 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 15 25 1 0 25 26 1 1 25 27 1 0 27 28 1 0 28 29 1 6 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 6 32 34 1 0 34 35 1 6 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 39 42 1 0 34 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 43 1 0 28 49 1 0 49 50 2 0 50 51 1 0 51 52 1 6 51 53 1 0 53 12 1 0 53 54 2 0 50 55 1 0 55 25 1 0 55 56 1 0 55 57 1 0 49 58 1 0 M END > SAM001246689 > CC(=O)O[C@]12CO[C@@H]2C[C@H](O)[C@]3(C)[C@@H]1[C@H](OC(=O)c4ccccc4)[C@@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C > CPD000059010 > 11970251 > NGP-104-02 > C43H53NO14 > 807.8953 > 807.8953 > 807.3466 > Sequoia Research Products Ltd. > SRP04571d > NCP002243 > A06 > DMSO > 10.0 > mM > 50.0 > uL > 46386672 > 29-SEP-2011 > 5 > 15 > 7 > 2.2E-7 > 99.4 > SUPPLIER_QC_DATA > 15-NOV-2007 > 2.59 > CPD000059010 DOCETAXEL > 6 > 224.45 > -4.80 $$$$ 20 21 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3064 -4.9494 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -6.4970 0.7465 0.0000 C 0 0 -7.7969 1.4967 0.0000 C 0 0 -8.8364 0.8972 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -3.9014 3.7484 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -1.5630 3.6021 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 2 0 5 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 13 17 2 0 17 18 1 0 18 19 2 0 19 11 1 0 19 20 1 0 M END > SAM001246690 > Oc1ccc(cc1CC=C)c2cc(CC=C)ccc2O > CPD000387107 > 72303 > NGP-104-02 > C18H18O2 > 266.3408 > 266.3408 > 266.1306 > Sequoia Research Products Ltd. > SRP02135h > NCP002243 > B06 > DMSO > 10.1 > mM > 50.0 > uL > 46386673 > 29-SEP-2011 > 2 > 2 > 3 > 6.3E-5 > 98.9 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000387107 HONOKIOL > 2 > 40.46 $$$$ 34 34 0 0 0 0 999 V2000 5.1887 -7.2113 0.0000 C 0 0 5.1901 -6.0113 0.0000 C 0 0 6.2302 -5.4128 0.0000 C 0 0 3.8917 -5.2586 0.0000 N 0 0 3.8934 -3.7577 0.0000 C 0 0 2.5949 -3.0050 0.0000 C 0 0 2.5966 -1.5042 0.0000 C 0 0 2 0 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8990 -0.7582 0.0000 C 0 0 5.1956 -1.5125 0.0000 C 0 0 6.4972 -0.7669 0.0000 C 0 0 7.5344 -1.3704 0.0000 C 0 0 6.5023 0.7331 0.0000 C 0 0 5.2058 1.4875 0.0000 C 0 0 3.9042 0.7419 0.0000 C 0 0 2.8671 1.3455 0.0000 O 0 0 2.5893 -6.0044 0.0000 C 0 0 1.5518 -5.4014 0.0000 C 0 0 2.5855 -7.2044 0.0000 C 0 0 14.1943 -1.4310 0.0000 O 0 0 14.1943 -2.6310 0.0000 C 0 0 3 0 0 0 12.8943 -3.3810 0.0000 C 0 0 3 0 0 0 12.8943 -4.5810 0.0000 O 0 0 11.5943 -2.6310 0.0000 C 0 0 10.5549 -3.2307 0.0000 O 0 0 11.5943 -1.4310 0.0000 O 0 0 15.4943 -3.3810 0.0000 C 0 0 16.5337 -2.7814 0.0000 O 0 0 15.4943 -4.5810 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 7 6 1 6 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 20 14 1 0 20 21 1 0 4 22 1 0 22 23 1 0 22 24 1 0 26 25 1 4 26 27 1 0 27 28 1 4 27 29 1 0 29 30 2 0 29 31 1 0 26 32 1 0 32 33 2 0 32 34 1 0 M END > SAM001246691 > CC(C)N(CC[C@H](c1ccccc1)c2cc(C)ccc2O)C(C)C.OC(C(O)C(=O)O)C(=O)O > CPD000469196 > 9847786 > NGP-104-02 > C22H31NO.C4H6O6 > 475.5845 > 325.4961 > 325.2405 > Sequoia Research Products Ltd. > SRP02390t > NCP002243 > C06 > DMSO > 10.0 > mM > 50.0 > uL > 46386674 > 29-SEP-2011 > 1 > 2 > 3 > 2.8E-2 > 99.4 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000469196 TOLTERODINE TARTRATE > 2 > 23.47 $$$$ 18 18 0 0 0 0 999 V2000 11.4386 -0.8827 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 N 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 F 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 10 1 0 17 18 2 0 M END > SAM001246692 > CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O > CPD000466363 > 2577 > NGP-104-02 > C11H16FN3O3 > 257.2657 > 257.2657 > 257.1175 > Sequoia Research Products Ltd. > SRP01460c > NCP002243 > D06 > DMSO > 10.3 > mM > 50.0 > uL > 46386675 > 29-SEP-2011 > 2 > 6 > 4 > 1.6E-4 > 100.0 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466363 CARMOFUR > 1 > 83.96 $$$$ 25 28 0 0 1 0 999 V2000 -6.2524 7.1781 0.0000 C 0 0 -6.2443 5.9781 0.0000 N 0 0 -7.5383 5.2194 0.0000 C 0 0 -7.5281 3.7194 0.0000 C 0 0 -6.2240 2.9782 0.0000 C 0 0 2 0 0 0 -4.9300 3.7369 0.0000 C 0 0 2 0 0 0 -3.6267 2.9927 0.0000 C 0 0 -3.6187 1.4919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -4.9402 5.2369 0.0000 C 0 0 -6.2139 1.4775 0.0000 C 0 0 -4.9110 0.7341 0.0000 C 0 0 -4.9033 -0.7659 0.0000 C 0 0 -6.1984 -1.5226 0.0000 C 0 0 -6.1922 -2.7226 0.0000 F 0 0 -7.5013 -0.7793 0.0000 C 0 0 -7.5091 0.7207 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 2 0 17 9 1 0 6 18 1 0 18 2 1 0 5 19 1 6 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 19 1 0 M END > SAM001246633 > CN1CC[C@H]([C@H](COc2ccc3OCOc3c2)C1)c4ccc(F)cc4 > CPD000469181 > 10947895 > NGP-104-02 > C20H22FNO3 > 343.3993 > 343.3993 > 343.1583 > Sequoia Research Products Ltd. > SRP04325m > NCP002243 > E06 > DMSO > 9.7 > mM > 50.0 > uL > 46386650 > 29-SEP-2011 > 0 > 4 > 3 > 2.3E-3 > 99.8 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000469181 PAROXETINE > 4 > 30.93 $$$$ 33 36 0 0 0 0 999 V2000 -2.3049 -3.9958 0.0000 C 0 0 -1.1671 -4.3770 0.0000 C 0 0 -0.0420 -3.3837 0.0000 C 0 0 1.3786 -3.8595 0.0000 C 0 0 1.8372 -5.2877 0.0000 N 0 0 3.3372 -5.2929 0.0000 C 0 0 3.8056 -3.8679 0.0000 C 0 0 5.2276 -3.3960 0.0000 C 0 0 5.4704 -2.2209 0.0000 O 0 0 6.1241 -4.1936 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -3.9014 3.7484 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -1.3027 3.7529 0.0000 C 0 0 0.0506 3.1362 0.0000 N 0 0 1.0508 4.2541 0.0000 N 0 0 0.2966 5.5507 0.0000 N 0 0 -1.1696 5.2342 0.0000 N 0 0 4.2136 -6.5081 0.0000 C 0 0 5.4074 -6.3864 0.0000 C 0 0 4.9160 -7.4810 0.0000 C 0 0 3.7224 -7.6029 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 1 0 11 4 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 25 2 0 6 30 1 0 30 31 1 0 30 32 1 0 30 33 1 0 M END > SAM001246634 > CCCc1nc(c(C(=O)O)n1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)C(C)(C)O > CPD000466337 > 158781 > NGP-104-02 > C24H26N6O3 > 446.5104 > 446.5104 > 446.2066 > Sequoia Research Products Ltd. > SRP01205o > NCP002243 > F06 > DMSO > 10.0 > mM > 50.0 > uL > 46386651 > 29-SEP-2011 > 3 > 9 > 6 > 1.8E-2 > 99.3 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466337 OLMESARTAN MEDOXOMIL > 4 > 129.81 $$$$ 31 33 0 0 0 0 999 V2000 -3.4897 -4.6944 0.0000 C 0 0 -2.5902 -3.9002 0.0000 C 0 0 -1.1671 -4.3770 0.0000 C 0 0 -0.0420 -3.3837 0.0000 C 0 0 1.3786 -3.8595 0.0000 C 0 0 1.8372 -5.2877 0.0000 N 0 0 3.3372 -5.2929 0.0000 C 0 0 4.0391 -6.2662 0.0000 Cl 0 0 3.8056 -3.8679 0.0000 C 0 0 5.2276 -3.3960 0.0000 C 0 0 5.4704 -2.2209 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -3.9014 3.7484 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -1.3027 3.7529 0.0000 C 0 0 0.0506 3.1362 0.0000 N 0 0 1.0508 4.2541 0.0000 N 0 0 0.2966 5.5507 0.0000 N 0 0 -1.1696 5.2342 0.0000 N 0 5 8.0312 -0.4797 0.0000 K 0 3 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 9 12 1 0 12 5 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 26 1 0 M CHG 2 30 -1 31 1 M END > SAM001246635 > CCCCc1nc(Cl)c(CO)n1Cc2ccc(cc2)c3ccccc3c4nnn[n-]4.[K+] > CPD000469593 > 60771 > NGP-104-02 > C22H22ClN6O.K+ > 461.0089 > 421.9106 > 421.1543 > Sequoia Research Products Ltd. > SRP01580l > NCP002243 > G06 > DMSO > 10.0 > mM > 50.0 > uL > 46386652 > 29-SEP-2011 > 1 > 7 > 6 > 98.9 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000469593 LOSARTAN Potassium 124750-99-8 > 4 > 90.82 $$$$ 14 15 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 N 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 O 0 0 2.1855 -2.6254 0.0000 C 0 0 3.3606 -2.8684 0.0000 O 0 0 1.3877 -3.5218 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 5 1 0 9 10 1 0 10 2 1 0 10 11 2 0 6 12 1 0 12 13 2 0 12 14 1 0 M END > SAM001246636 > Cn1nnc2c(ncn2c1=O)C(=O)N > CPD000466338 > 5394 > NGP-104-02 > C6H6N6O2 > 194.1530 > 194.1530 > 194.0552 > Sequoia Research Products Ltd. > SRP011925t > NCP002243 > H06 > DMSO > 10.0 > mM > 50.0 > uL > 46386653 > 29-SEP-2011 > 2 > 8 > 1 > 1.4E-2 > 99.7 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466338 TEMOZOLOMIDE > 2 > 108.17 $$$$ 22 25 0 0 1 0 999 V2000 2.2474 3.1070 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 2 0 0 0 4.3528 3.1185 0.0000 O 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 1 0 0 0 0.8030 -0.3650 0.0000 C 0 0 2 0 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 1 0 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 1 0 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2 0 0 0 1.0061 1.1862 0.0000 C 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 1 0 6 5 1 1 6 7 1 0 7 8 1 6 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 10 1 0 16 17 1 1 16 18 1 0 18 7 1 0 18 19 1 1 19 20 1 0 20 21 1 0 21 6 1 0 21 2 1 0 21 22 1 1 M END > SAM001246682 > C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C > CPD000058528 > 6010 > NGP-104-02 > C20H30O2 > 302.4588 > 302.4588 > 302.2245 > Sequoia Research Products Ltd. > SRP04150m > NCP002243 > A07 > DMSO > 10.0 > mM > 50.0 > uL > 46386739 > 29-SEP-2011 > 1 > 2 > 0 > 2.2E-5 > 98.1 > SUPPLIER_QC_DATA > 15-NOV-2007 > 3.62 > CPD000058528 Methyltestosterone > 4 > 37.30 > -4.34 $$$$ 40 43 0 0 0 0 999 V2000 -5.9820 4.4060 0.0000 N 0 0 -5.5014 3.3065 0.0000 C 0 0 3 0 0 0 -6.2601 2.0125 0.0000 C 0 0 -5.2640 0.8910 0.0000 C 0 0 -3.9086 1.5029 0.0000 N 0 0 -4.0363 2.9847 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8942 -1.4964 0.0000 C 0 0 4.9326 -0.8949 0.0000 O 0 0 3.8963 -2.6964 0.0000 O 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 F 0 0 1.2964 2.9980 0.0000 C 0 0 -0.0039 3.7460 0.0000 C 0 0 -0.0063 5.2460 0.0000 C 0 0 1.2915 5.9981 0.0000 C 0 0 1.2895 7.1981 0.0000 F 0 0 2.5918 5.2503 0.0000 C 0 0 2.5942 3.7503 0.0000 C 0 0 3.6345 3.1520 0.0000 F 0 0 13.9300 0.1500 0.0000 C 0 0 12.8907 0.7500 0.0000 C 0 0 12.8907 2.2500 0.0000 C 0 0 11.5917 3.0000 0.0000 C 0 0 10.2927 2.2500 0.0000 C 0 0 10.2927 0.7500 0.0000 C 0 0 11.5917 0.0000 0.0000 C 0 0 8.9929 3.0004 0.0000 S 0 0 8.9921 4.2004 0.0000 O 0 0 7.9539 2.4001 0.0000 O 0 0 7.9534 3.5999 0.0000 O 0 0 2 1 1 4 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 12 16 1 0 16 17 2 0 16 18 1 0 18 9 2 0 18 19 1 0 19 20 2 0 20 7 1 0 20 21 1 0 10 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 22 1 0 28 29 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 34 37 1 0 37 38 2 0 37 39 2 0 37 40 1 0 M END > SAM001246686 > NC1CCN(C1)c2nc3n(cc(C(=O)O)c(=O)c3cc2F)c4ccc(F)cc4F.Cc1ccc(cc1)S(=O)(=O)O > CPD000469195 > 93858 > NGP-104-02 > C19H15F3N4O3.C7H8O3S > 576.5485 > 404.3493 > 404.1096 > Sequoia Research Products Ltd. > SRP02535t > NCP002243 > B07 > DMSO > 10.0 > mM > 50.0 > uL > 46386743 > 29-SEP-2011 > 3 > 7 > 3 > 8.7E-4 > 99.2 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000469195 TOSUFLOXACIN TOSYLATE > 4 > 101.45 $$$$ 22 24 0 0 1 0 999 V2000 3.3050 3.4400 0.0000 C 0 0 4.1948 2.6347 0.0000 C 0 0 5.3472 2.9693 0.0000 C 0 0 5.1654 1.5080 0.0000 S 0 0 4.4028 0.2427 0.0000 C 0 0 2 0 0 0 4.0387 -1.2480 0.0000 C 0 0 2 0 0 0 4.8206 -2.5217 0.0000 N 0 0 6.3209 -2.4823 0.0000 C 0 0 7.1060 -3.7614 0.0000 N 0 0 8.6072 -3.6264 0.0000 C 0 0 9.6545 -4.7003 0.0000 C 0 0 9.4678 -6.1886 0.0000 C 0 0 8.1878 -6.9707 0.0000 C 0 0 6.7783 -6.4575 0.0000 C 0 0 6.3007 -5.0356 0.0000 C 0 0 2.5654 -0.9014 0.0000 C 0 0 1.5390 -1.5231 0.0000 O 0 0 2.9467 0.5893 0.0000 N 0 0 2.8254 2.0454 0.0000 C 0 0 1 0 0 0 1.5357 2.8086 0.0000 C 0 0 0.4897 2.2203 0.0000 O 0 0 1.5488 4.0085 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 6 7 8 2 3 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 9 1 0 6 16 1 0 16 17 2 0 16 18 1 0 18 5 1 0 18 19 1 0 19 2 1 0 19 20 1 1 20 21 2 0 20 22 1 0 M END > SAM001246687 > CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O > CPD000466361 > 36273 > NGP-104-02 > C15H23N3O3S > 325.4273 > 325.4273 > 325.1460 > Sequoia Research Products Ltd. > SRP01690m > NCP002243 > C07 > DMSO > 10.0 > mM > 50.0 > uL > 46386744 > 29-SEP-2011 > 1 > 6 > 3 > 1.2E-3 > 98.2 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466361 MECILLINAM > 3 > 73.21 $$$$ 20 20 0 0 1 0 999 V2000 1.5446 3.5993 0.0000 C 0 0 2.5857 3.0025 0.0000 N 0 0 2.5914 1.5017 0.0000 C 0 0 3.8934 0.7553 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 1 0 0 0 2.6003 -1.4978 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 5.2003 -1.4933 0.0000 C 0 0 5.2076 -2.9933 0.0000 C 0 0 6.5102 -3.7370 0.0000 C 0 0 7.8056 -2.9808 0.0000 C 0 0 7.7984 -1.4808 0.0000 C 0 0 6.4958 -0.7371 0.0000 C 0 0 10.3056 0.0059 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 5 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > SAM001246626 > CNCC[C@@H](Oc1ccccc1C)c2ccccc2.Cl > CPD000469177 > 54840 > NGP-104-02 > C17H21NO.HCl > 291.8220 > 255.3611 > 255.1623 > Sequoia Research Products Ltd. > SRP07328a > NCP002243 > D07 > DMSO > 10.0 > mM > 50.0 > uL > 46386643 > 29-SEP-2011 > 1 > 2 > 3 > 1.9E-1 > 99.1 > SUPPLIER_QC_DATA > 15-NOV-2007 > 3.95 > CPD000469177 ATOMOXETINE HCl > 2 > 21.26 > -4.81 $$$$ 27 30 0 0 1 0 999 V2000 -0.4416 4.0740 0.0000 C 0 0 0.1500 3.0300 0.0000 C 0 0 2 0 0 0 1.8400 3.0300 0.0000 C 0 0 2.6900 1.5700 0.0000 C 0 0 1.8400 0.1000 0.0000 C 0 0 1 0 0 0 2.6900 -1.3600 0.0000 C 0 0 1 0 0 0 3.8899 -1.3742 0.0000 C 0 0 1.8400 -2.8200 0.0000 C 0 0 1 0 0 0 2.5993 -4.1331 0.0000 O 0 0 4.1001 -4.1331 0.0000 C 0 0 4.6997 -3.0936 0.0000 O 0 0 4.8513 -5.4323 0.0000 C 0 0 6.3522 -5.4323 0.0000 C 0 0 7.1034 -6.7316 0.0000 C 0 0 8.3034 -6.7315 0.0000 O 0 0 6.5038 -7.7710 0.0000 O 0 0 0.1500 -2.8200 0.0000 O 0 0 -0.6900 -1.3600 0.0000 C 0 0 2 0 0 0 -1.9100 -1.3600 0.0000 O 0 0 -2.7600 -0.5000 0.0000 C 0 0 1 0 0 0 -3.7338 -1.2012 0.0000 C 0 0 -2.7600 0.7100 0.0000 C 0 0 -1.9100 1.5700 0.0000 C 0 0 -0.6900 1.5700 0.0000 C 0 0 2 0 0 0 0.1500 0.1000 0.0000 C 0 0 1 0 0 0 -1.1700 0.6900 0.0000 O 0 0 -2.1000 0.1500 0.0000 O 0 0 2 1 1 6 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 1 6 8 1 0 8 9 1 1 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 8 17 1 0 18 17 1 6 18 19 1 0 19 20 1 0 20 21 1 6 20 22 1 0 22 23 1 0 24 23 1 1 24 2 1 0 24 25 1 0 25 5 1 0 25 18 1 0 25 26 1 6 26 27 1 0 27 20 1 0 M END > SAM001246628 > C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 > CPD000466336 > 65664 > NGP-104-02 > C19H28O8 > 384.4282 > 384.4282 > 384.1784 > Sequoia Research Products Ltd. > SRP073035a > NCP002243 > E07 > DMSO > 10.0 > mM > 50.0 > uL > 46386645 > 29-SEP-2011 > 1 > 8 > 3 > 5.7E-2 > 99.5 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466336 ARTESUNATE > 4 > 100.52 $$$$ 49 55 0 0 0 0 999 V2000 8.5160 -2.9424 0.0000 C 0 0 7.3222 -3.0635 0.0000 C 0 0 6.4437 -1.8466 0.0000 C 0 0 3 0 0 0 6.9354 -0.7520 0.0000 C 0 0 4.9531 -1.9978 0.0000 N 0 0 4.2010 -3.2956 0.0000 N 0 0 2.7343 -2.9815 0.0000 C 0 0 2.5987 -1.5004 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 N 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 N 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -6.5002 3.7446 0.0000 C 0 0 -6.5050 5.2446 0.0000 C 0 0 -7.8065 5.9905 0.0000 C 0 0 -9.1031 5.2364 0.0000 C 0 0 -10.4068 5.9800 0.0000 O 0 0 -11.7031 5.2236 0.0000 C 0 0 -13.0067 5.9672 0.0000 C 0 0 3 0 0 0 -14.3561 5.3419 0.0000 C 0 0 -15.3634 6.4534 0.0000 O 0 0 -14.6175 7.7548 0.0000 C 0 0 3 0 0 0 -16.0996 7.8819 0.0000 C 0 0 -16.9783 6.6652 0.0000 N 0 0 -18.4648 6.6588 0.0000 C 0 0 -18.9050 5.2249 0.0000 N 0 0 -17.6773 4.3631 0.0000 C 0 0 -16.4783 5.2644 0.0000 N 0 0 -13.1493 7.4476 0.0000 O 0 0 -13.7278 8.9473 0.0000 C 0 0 -12.2381 8.7717 0.0000 C 0 0 -11.3411 9.9739 0.0000 C 0 0 -11.9338 11.3519 0.0000 C 0 0 -11.2163 12.3137 0.0000 Cl 0 0 -13.4235 11.5275 0.0000 C 0 0 -14.3205 10.3253 0.0000 C 0 0 -15.5122 10.4658 0.0000 Cl 0 0 -9.0983 3.7364 0.0000 C 0 0 -7.7969 2.9905 0.0000 C 0 0 3.9511 -0.8815 0.0000 C 0 0 4.1955 0.2934 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 4 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 27 26 1 4 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 4 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 32 1 0 30 37 1 0 37 27 1 0 30 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 41 43 1 0 43 44 2 0 44 38 1 0 44 45 1 0 24 46 1 0 46 47 2 0 47 21 1 0 8 48 1 0 48 5 1 0 48 49 2 0 M END > SAM001246679 > CCC(C)n1ncn(c2ccc(cc2)N3CCN(CC3)c4ccc(OCC5COC(Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4)c1=O > CPD000058959 > 3793 > NGP-104-02 > C35H38Cl2N8O4 > 705.6462 > 705.6462 > 704.2393 > Sequoia Research Products Ltd. > SRP02500i > NCP002243 > F07 > DMSO > 10.1 > mM > 50.0 > uL > 46386736 > 29-SEP-2011 > 0 > 12 > 7 > 5.1E-7 > 99.6 > SUPPLIER_QC_DATA > 15-NOV-2007 > 5.49 > CPD000058959 ITRACONAZOLE > 7 > 104.70 > -4.86 $$$$ 37 39 0 0 0 0 999 V2000 7.4455 -0.2570 0.0000 C 0 0 6.4026 0.3368 0.0000 O 0 0 5.1070 -0.4207 0.0000 C 0 0 3.8026 0.3219 0.0000 C 0 0 2.5149 -0.4426 0.0000 C 0 0 1.2474 0.3219 0.0000 N 0 0 1.2474 1.8309 0.0000 C 0 0 2 0 0 0 2.5149 2.5552 0.0000 S 0 0 3.8026 1.8309 0.0000 C 0 0 -0.2817 1.8309 0.0000 C 0 0 2 0 0 0 -1.3379 2.8882 0.0000 N 0 0 -0.9497 4.3379 0.0000 C 0 0 0.2095 4.6484 0.0000 O 0 0 -2.0104 5.3997 0.0000 C 0 0 -3.4594 5.0085 0.0000 N 0 0 -3.8460 3.5583 0.0000 O 0 0 -5.0045 3.2455 0.0000 C 0 0 -1.6222 6.8494 0.0000 C 0 0 -2.5697 7.9958 0.0000 C 0 0 -1.7504 9.2523 0.0000 S 0 0 -0.3022 8.8613 0.0000 C 0 0 0.6318 9.6148 0.0000 N 0 0 -0.2265 7.3632 0.0000 N 0 0 -0.2817 0.3219 0.0000 C 0 0 -1.1302 -0.5266 0.0000 O 0 0 2.5083 -1.9432 0.0000 C 0 0 1.4662 -2.5382 0.0000 O 0 0 3.8042 -2.7002 0.0000 O 0 0 3.7974 -4.2010 0.0000 C 0 0 3 0 0 0 2.7553 -4.7960 0.0000 C 0 0 5.0933 -4.9581 0.0000 O 0 0 5.0866 -6.4589 0.0000 C 0 0 4.0445 -7.0539 0.0000 O 0 0 6.3825 -7.2160 0.0000 O 0 0 6.3757 -8.7168 0.0000 C 0 0 7.4119 -9.3221 0.0000 C 0 0 5.3336 -9.3118 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 1 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 1 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 14 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 2 0 23 18 1 0 10 24 1 0 24 6 1 0 24 25 2 0 5 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 4 29 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 M END > SAM001246674 > COCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=NOC)c3csc(N)n3)C2=O)C(=O)OC(C)OC(=O)OC(C)C > CPD000469193 > 441393 > NGP-104-02 > C21H27N5O9S2 > 557.5951 > 557.5951 > 557.1250 > Sequoia Research Products Ltd. > SRP018875c > NCP002243 > G07 > DMSO > 10.0 > mM > 50.0 > uL > 46386731 > 29-SEP-2011 > 3 > 14 > 8 > 5.4E-6 > 98.5 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000469193 CEFPODOXIME PROXETIL > 3 > 180.97 $$$$ 23 23 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 O 0 0 1.0432 3.5994 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 N 0 0 -9.1517 0.8676 0.0000 C 0 0 -10.1554 1.9823 0.0000 C 0 0 -9.4054 3.2814 0.0000 C 0 0 -7.9382 2.9695 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 O 0 0 -2.5955 -2.7031 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.0973 0.3727 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 14 1 0 8 19 1 0 19 20 1 0 20 21 1 0 19 22 2 0 22 3 1 0 M END > SAM001246680 > COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1.Cl > CPD000058803 > 6420013 > NGP-104-02 > C17H25NO4.HCl > 343.8522 > 307.3913 > 307.1783 > Sequoia Research Products Ltd. > SRP03422b > NCP002243 > H07 > DMSO > 10.0 > mM > 50.0 > uL > 46386737 > 29-SEP-2011 > 0 > 5 > 6 > 2.8E-1 > 100.0 > SUPPLIER_QC_DATA > 15-NOV-2007 > 2.33 > CPD000058803 Buflomedil HCl 35543-24-9 > 2 > 48.00 > -2.81 $$$$ 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 N 0 0 -9.0994 0.7387 0.0000 C 0 0 -10.3984 1.4886 0.0000 C 0 0 -10.3985 2.9886 0.0000 O 0 0 -9.0995 3.7387 0.0000 C 0 0 -7.8004 2.9887 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 13 1 0 M END > SAM001246614 > Clc1ccc(cc1)C(=O)NCCN2CCOCC2 > CPD000012114 > 4235 > NGP-104-02 > C13H17ClN2O2 > 268.7442 > 268.7442 > 268.0978 > Sequoia Research Products Ltd. > SRP06605m > NCP002243 > A08 > DMSO > 10.0 > mM > 50.0 > uL > 46386631 > 29-SEP-2011 > 1 > 4 > 3 > 6.2E-3 > 99.3 > SUPPLIER_QC_DATA > 15-NOV-2007 > 1.56 > CPD000012114 4-Chloro-N-(2-morpholin-4-yl-ethyl)-benzamide > 2 > 41.57 > -2.39 $$$$ 30 33 0 0 1 0 999 V2000 5.4289 2.3060 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 2 0 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 1 0 0 0 0.8030 -0.3650 0.0000 C 0 0 2 0 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 2 0 0 0 -0.4094 -3.7549 0.0000 F 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 1 0 0 0 -1.6907 0.6167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 2 0 0 0 -0.4332 -0.6715 0.0000 F 0 0 -0.4562 1.7885 0.0000 C 0 0 1 0 0 0 -1.4997 2.3811 0.0000 O 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 1 0 0 0 2.0418 2.7885 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 2 0 0 0 3.3325 1.5372 0.0000 O 0 0 4.5993 3.2532 0.0000 C 0 0 4.5927 4.4532 0.0000 O 0 0 5.9034 2.5103 0.0000 C 0 0 5.9111 1.3104 0.0000 O 0 0 -5.2195 0.1967 0.0000 Cl 0 0 2 1 1 6 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 6 6 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 9 1 0 15 16 1 1 15 17 1 0 17 5 1 0 17 18 1 6 17 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 4 1 0 22 23 1 1 22 24 1 0 24 2 1 0 24 25 1 6 24 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 13 30 1 0 M END > SAM001246616 > C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO)Cl > CPD000466330 > 9846332 > NGP-104-02 > C22H27ClF2O5 > 444.9049 > 444.9049 > 444.1515 > Sequoia Research Products Ltd. > SRP01205h > NCP002243 > B08 > DMSO > 10.0 > mM > 50.0 > uL > 46386633 > 29-SEP-2011 > 3 > 5 > 1 > 1.3E-5 > 97.7 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466330 HALOMETASONE MONOHYDRATE > 4 > 94.83 $$$$ 21 23 0 0 0 0 999 V2000 4.6976 -1.0012 0.0000 C 0 0 4.0872 0.0320 0.0000 S 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -3.3560 1.3452 0.0000 Cl 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 O 0 0 -3.6267 -2.9927 0.0000 C 0 0 -2.3301 -3.7470 0.0000 C 0 0 -2.3350 -5.2470 0.0000 C 0 0 -3.6365 -5.9928 0.0000 C 0 0 -4.9331 -5.2385 0.0000 C 0 0 -5.9742 -5.8351 0.0000 Cl 0 0 -4.9282 -3.7385 0.0000 C 0 0 -5.9655 -3.1352 0.0000 Cl 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 11 1 0 17 18 1 0 9 19 1 0 19 20 2 0 20 5 1 0 20 21 1 0 21 3 1 0 M END > SAM001246681 > CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1 > CPD000466357 > 50248 > NGP-104-02 > C14H9Cl3N2OS > 359.6578 > 359.6578 > 357.9501 > Sequoia Research Products Ltd. > SRP02865t > NCP002243 > C08 > DMSO > 10.0 > mM > 50.0 > uL > 46386738 > 29-SEP-2011 > 1 > 3 > 2 > 2.8E-7 > 99.3 > SUPPLIER_QC_DATA > 15-NOV-2007 > 5.50 > CPD000466357 TRICLABENDAZOLE > 3 > 37.91 > -5.81 $$$$ 22 24 0 0 0 0 999 V2000 2.5984 -2.7004 0.0000 C 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6384 -0.9011 0.0000 O 0 0 3.6377 -2.1009 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.7390 2.9810 0.0000 C 0 0 -4.2067 3.2905 0.0000 C 0 0 -4.6965 4.3860 0.0000 O 0 0 -4.9546 1.9903 0.0000 O 0 0 -3.9492 0.8772 0.0000 C 0 0 -1.6193 3.9804 0.0000 C 0 0 -0.1673 3.6256 0.0000 C 0 0 0.8689 4.7101 0.0000 C 0 0 0.4478 6.1498 0.0000 C 0 0 -1.0096 6.5049 0.0000 C 0 0 -2.0458 5.4204 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 11 1 0 12 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > SAM001246617 > CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3 > CPD000466331 > 5090 > NGP-104-02 > C17H14O4S > 314.3566 > 314.3566 > 314.0612 > Sequoia Research Products Ltd. > SRP013045r > NCP002243 > D08 > DMSO > 10.0 > mM > 50.0 > uL > 46386634 > 29-SEP-2011 > 0 > 4 > 3 > 8.1E-4 > 98.7 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466331 ROFECOXIB > 3 > 60.44 $$$$ 31 30 0 0 0 0 999 V2000 6.2253 -8.1139 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 4.1470 -8.1099 0.0000 C 0 0 5.1894 -6.0109 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3 0 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 O 0 0 -9.0990 0.7364 0.0000 C 0 0 -10.1394 1.3342 0.0000 C 0 0 -9.0969 -0.4636 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 10.2855 -1.8074 0.0000 O 0 0 10.2855 -3.0074 0.0000 C 0 0 9.2460 -3.6071 0.0000 O 0 0 11.5855 -3.7574 0.0000 C 0 0 12.8854 -3.0074 0.0000 C 0 0 14.1854 -3.7574 0.0000 C 0 0 15.2249 -3.1577 0.0000 O 0 0 14.1854 -4.9574 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 4 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 13 22 1 0 22 23 2 0 23 10 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 29 31 1 0 M END > SAM001246618 > CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.OC(=O)/C=C/C(=O)O > CPD000471619 > 6917733 > NGP-104-02 > C18H31NO4.0.5C4H4O4 > 383.4863 > 325.4503 > 325.2253 > Sequoia Research Products Ltd. > SRP020366b > NCP002243 > E08 > DMSO > 10.0 > mM > 50.0 > uL > 46386635 > 29-SEP-2011 > 2 > 5 > 6 > 2.7E0 > 99.2 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000471619 BISOPROLOL FUMARATE > 1 > 59.95 $$$$ 30 33 0 0 1 0 999 V2000 8.0148 -4.9497 0.0000 O 0 0 6.9736 -5.5462 0.0000 C 0 0 1 0 0 0 5.6766 -4.7910 0.0000 C 0 0 5.6812 -3.2902 0.0000 C 0 0 4.3895 -2.5380 0.0000 C 0 0 2 0 0 0 4.0035 -1.0885 0.0000 C 0 0 2 0 0 0 2.5987 -1.5004 0.0000 N 0 0 2.9400 -2.9240 0.0000 C 0 0 2.3254 -3.9547 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 F 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 4.7397 0.2193 0.0000 C 0 0 4.2416 1.6213 0.0000 C 0 0 5.2155 2.7621 0.0000 C 0 0 6.6905 2.4891 0.0000 C 0 0 7.4696 3.4018 0.0000 O 0 0 7.1915 1.0753 0.0000 C 0 0 6.2177 -0.0656 0.0000 C 0 0 6.9690 -7.0470 0.0000 C 0 0 5.6687 -7.7950 0.0000 C 0 0 5.6662 -9.2949 0.0000 C 0 0 6.9639 -10.0471 0.0000 C 0 0 6.9619 -11.2471 0.0000 F 0 0 8.2642 -9.2993 0.0000 C 0 0 8.2668 -7.7993 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 5 1 0 8 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 10 1 0 6 17 1 6 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 2 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 30 24 1 0 M END > SAM001246623 > O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4 > CPD000466334 > 150311 > NGP-104-02 > C24H21F2NO3 > 409.4338 > 409.4338 > 409.1489 > Sequoia Research Products Ltd. > SRP04000e > NCP002243 > F08 > DMSO > 10.0 > mM > 50.0 > uL > 46386640 > 29-SEP-2011 > 2 > 4 > 4 > 9.0E-6 > 99.0 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466334 EZETIMIBE > 4 > 60.77 $$$$ 26 27 0 0 1 0 999 V2000 4.4307 -8.2894 0.0000 C 0 0 5.3273 -7.4917 0.0000 C 0 0 6.7945 -7.8036 0.0000 C 0 0 7.5445 -6.5046 0.0000 C 0 0 6.5408 -5.3899 0.0000 S 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 2 0 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 2.5902 -6.0059 0.0000 C 0 0 2.4517 -7.4867 0.0000 S 0 0 0.9844 -7.7980 0.0000 C 0 0 0.2349 -6.4987 0.0000 C 0 0 1.2390 -5.3844 0.0000 C 0 0 0.9970 -4.2090 0.0000 C 0 0 10.0445 -3.4946 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 2 2 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 11 1 0 15 17 1 6 17 18 2 0 17 19 1 0 7 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 20 2 0 24 25 1 0 M END > SAM001246625 > Cc1ccsc1C(=CCCN2CCC[C@H](C2)C(=O)O)c3sccc3C.Cl > CPD000469176 > 91274 > NGP-104-02 > C20H25NO2S2.HCl > 412.0064 > 375.5455 > 375.1326 > Sequoia Research Products Ltd. > SRP023505t > NCP002243 > G08 > DMSO > 10.0 > mM > 50.0 > uL > 46386642 > 29-SEP-2011 > 1 > 3 > 4 > 5.0E-5 > 99.6 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000469176 TIAGABINE HCl > 3 > 40.54 $$$$ 37 40 0 0 1 0 999 V2000 8.2083 2.6300 0.0000 C 0 0 7.1711 3.2336 0.0000 C 0 0 2 0 0 0 5.8695 2.4881 0.0000 O 0 0 4.5730 3.2426 0.0000 C 0 0 2 0 0 0 4.5783 4.7426 0.0000 C 0 0 5.8799 5.4881 0.0000 C 0 0 2 0 0 0 5.8840 6.6881 0.0000 N 0 0 7.1763 4.7336 0.0000 C 0 0 2 0 0 0 8.2176 5.3300 0.0000 O 0 0 3.2722 2.4940 0.0000 O 0 0 3.2691 0.9935 0.0000 C 0 0 1 0 0 0 4.5671 0.2243 0.0000 C 0 0 4.5671 -1.2660 0.0000 C 0 0 1 0 0 0 4.5389 -2.4656 0.0000 O 0 0 3.2691 -2.0191 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -5.8010 -1.2660 0.0000 C 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 0.6923 2.1935 0.0000 O 0 0 1.9711 0.2243 0.0000 C 0 0 5.8296 -0.4930 0.0000 C 0 0 5.8288 0.7070 0.0000 O 0 0 6.8694 -1.0919 0.0000 C 0 0 10.9786 1.7345 0.0000 Cl 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 6 8 1 0 8 2 1 0 8 9 1 6 4 10 1 1 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 19 2 0 30 31 1 0 31 32 1 0 31 33 2 0 33 11 1 0 33 16 1 0 13 34 1 0 34 35 2 0 34 36 1 0 M END > SAM001246676 > C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)C.Cl > CPD000466355 > 636362 > NGP-104-02 > C26H27NO9.HCl > 533.9642 > 497.5033 > 497.1685 > Sequoia Research Products Ltd. > SRP000350i > NCP002243 > H08 > DMSO > 10.0 > mM > 50.0 > uL > 46386733 > 29-SEP-2011 > 6 > 10 > 2 > 2.6E-5 > 99.7 > SUPPLIER_QC_DATA > 15-NOV-2007 > 1.69 > CPD000466355 IDARUBICIN HCl > 5 > 176.61 > -2.79 $$$$ 23 25 0 0 0 0 999 V2000 6.9616 -2.2794 0.0000 C 0 0 6.3513 -1.2462 0.0000 O 0 0 4.8506 -1.2602 0.0000 C 0 0 4.2606 -2.3052 0.0000 O 0 0 4.0872 0.0320 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 -3.6217 1.4865 0.0000 C 0 0 -3.6319 2.6865 0.0000 O 0 0 -4.9153 0.7255 0.0000 C 0 0 -6.2219 1.4621 0.0000 C 0 0 -7.5133 0.6990 0.0000 C 0 0 -7.4980 -0.8010 0.0000 C 0 0 -8.5311 -1.4115 0.0000 F 0 0 -6.1914 -1.5377 0.0000 C 0 0 -4.9001 -0.7745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 6 1 0 10 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 M END > SAM001246685 > COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3ccc(F)cc3 > CPD000466360 > 35802 > NGP-104-02 > C16H12FN3O3 > 313.2887 > 313.2887 > 313.0862 > Sequoia Research Products Ltd. > SRP01021f > NCP002243 > A09 > DMSO > 10.0 > mM > 50.0 > uL > 46386742 > 29-SEP-2011 > 2 > 6 > 3 > 3.8E-6 > 99.3 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466360 FLUBENDAZOLE > 3 > 84.08 $$$$ 57 60 0 0 1 0 999 V2000 -9.1030 -2.0250 0.0000 C 0 0 -9.7337 -1.0041 0.0000 O 0 0 -9.0232 0.3179 0.0000 C 0 0 2 0 0 0 -7.5238 0.3605 0.0000 C 0 0 -6.8109 1.6803 0.0000 C 0 0 1 0 0 0 -7.5976 2.9575 0.0000 C 0 0 -9.0970 2.9149 0.0000 C 0 0 -9.8098 1.5951 0.0000 C 0 0 1 0 0 0 -11.0093 1.5610 0.0000 O 0 0 -5.3106 1.7199 0.0000 C 0 0 -4.5254 0.4409 0.0000 C 0 0 -5.0974 -0.6140 0.0000 C 0 0 -3.0300 0.4800 0.0000 C 0 0 1 0 0 0 -2.2500 1.7900 0.0000 O 0 0 -0.7700 1.7900 0.0000 C 0 0 -0.1514 0.7617 0.0000 O 0 0 -0.3600 3.1800 0.0000 C 0 0 2 0 0 0 -1.4000 4.1800 0.0000 C 0 0 -1.0400 5.5700 0.0000 C 0 0 0.3400 5.9800 0.0000 C 0 0 1.3600 4.9600 0.0000 C 0 0 0.9900 3.5700 0.0000 N 0 0 2.0600 2.5800 0.0000 C 0 0 2.0097 1.3811 0.0000 O 0 0 3.3000 3.2800 0.0000 C 0 0 3.3340 4.4795 0.0000 O 0 0 4.5000 2.4500 0.0000 C 0 0 2 0 0 0 4.7698 3.6193 0.0000 O 0 0 4.3400 0.9300 0.0000 O 0 0 5.6200 0.1000 0.0000 C 0 0 1 0 0 0 6.9800 0.7100 0.0000 C 0 0 2 0 0 0 7.0800 2.2400 0.0000 C 0 0 5.8600 3.0600 0.0000 C 0 0 1 0 0 0 5.9426 4.2572 0.0000 C 0 0 8.2402 -0.1023 0.0000 O 0 0 8.1818 -1.3009 0.0000 C 0 0 5.5000 -1.4500 0.0000 C 0 0 2 0 0 0 4.3000 -2.4200 0.0000 C 0 0 4.5700 -3.9100 0.0000 C 0 0 1 0 0 0 5.6936 -4.3313 0.0000 C 0 0 3.4100 -4.8000 0.0000 C 0 0 3.4100 -6.5900 0.0000 C 0 0 1.2900 -6.0600 0.0000 C 0 0 -0.4500 -6.6300 0.0000 C 0 0 1 0 0 0 -1.3278 -7.8323 0.0000 C 0 0 -0.7157 -9.2026 0.0000 C 0 0 -1.4193 -10.1747 0.0000 C 0 0 -1.8700 -5.0300 0.0000 C 0 0 -3.0072 -5.4131 0.0000 O 0 0 -1.2100 -2.9100 0.0000 C 0 0 -2.5600 -2.1500 0.0000 C 0 0 2 0 0 0 -3.6901 -2.5536 0.0000 O 0 0 -2.0600 -0.7300 0.0000 C 0 0 1 0 0 0 -0.8601 -0.7461 0.0000 C 0 0 3.9921 -7.6394 0.0000 C 0 0 6.7222 -2.3186 0.0000 O 0 0 7.8133 -1.8190 0.0000 C 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 3 1 0 8 9 1 6 5 10 1 1 10 11 2 0 11 12 1 0 13 11 1 1 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 6 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 17 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 25 27 1 0 27 28 1 6 27 29 1 0 30 29 1 1 30 31 1 0 31 32 1 0 32 33 1 0 33 27 1 0 33 34 1 6 31 35 1 6 35 36 1 0 30 37 1 0 37 38 1 0 38 39 1 0 39 40 1 1 39 41 1 0 41 42 1 0 42 43 2 3 43 44 1 0 44 45 1 1 45 46 1 0 46 47 2 0 44 48 1 0 48 49 2 0 48 50 1 0 50 51 1 0 51 52 1 6 51 53 1 0 53 13 1 0 53 54 1 6 42 55 1 0 37 56 1 1 56 57 1 0 M END > SAM001246677 > CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(\C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@@H]([C@H](C[C@H]4C)OC)[C@H](C[C@@H](C)CC(=C[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)C)OC > CPD000466356 > 23581796 > NGP-104-02 > C44H69NO12 > 804.0355 > 804.0355 > 803.4819 > Sequoia Research Products Ltd. > SRP00750t > NCP002243 > B09 > DMSO > 10.0 > mM > 50.0 > uL > 46386734 > 29-SEP-2011 > 3 > 13 > 6 > 7.0E-5 > 98.1 > SUPPLIER_QC_DATA > 15-NOV-2007 > 3.08 > CPD000466356 TACROLIMUS > 4 > 178.36 > -5.30 $$$$ 24 24 0 0 1 0 999 V2000 9.8595 -9.2540 0.0000 C 0 0 9.4817 -8.1150 0.0000 C 0 0 10.2795 -7.2186 0.0000 C 0 0 8.0120 -7.8110 0.0000 C 0 0 2 0 0 0 7.2142 -8.7074 0.0000 N 0 0 7.5396 -6.3865 0.0000 C 0 0 8.3374 -5.4901 0.0000 O 0 0 6.0699 -6.0824 0.0000 O 0 0 5.5974 -4.6579 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 O 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 O 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 N 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 12.9795 -3.2628 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 13 1 0 23 16 1 0 M END > SAM001246749 > CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(O)nc(N)nc12.Cl > CPD000469208 > 60772 > NGP-104-02 > C13H20N6O4.HCl > 360.8017 > 324.3408 > 324.1546 > Sequoia Research Products Ltd. > SRP00800v > NCP002243 > C09 > DMSO > 10.0 > mM > 50.0 > uL > 46386762 > 29-SEP-2011 > 5 > 10 > 4 > 4.1E-2 > 99.5 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000469208 VALACICLOVIR HYDROCHLORIDE > 2 > 151.40 $$$$ 52 54 0 0 1 0 999 V2000 3.6326 4.2310 0.0000 C 0 0 3.8131 3.0446 0.0000 C 0 0 2.6351 2.1015 0.0000 C 0 0 1 0 0 0 1.4624 3.0367 0.0000 O 0 0 0.0000 3.3705 0.0000 C 0 0 0.0000 4.5705 0.0000 O 0 0 -1.4624 3.0367 0.0000 C 0 0 2 0 0 0 -1.9831 4.1178 0.0000 C 0 0 -2.6352 2.1014 0.0000 C 0 0 1 0 0 0 -3.8131 3.0446 0.0000 O 0 0 -3.5874 4.5284 0.0000 C 0 0 1 0 0 0 -4.7569 5.4677 0.0000 C 0 0 -4.5283 6.9501 0.0000 C 0 0 1 0 0 0 -4.3165 8.1313 0.0000 C 0 0 -5.8946 6.3801 0.0000 O 0 0 -6.0780 5.1942 0.0000 C 0 0 -3.1302 7.4934 0.0000 C 0 0 1 0 0 0 -2.9473 8.6794 0.0000 O 0 0 -1.9606 6.5542 0.0000 C 0 0 2 0 0 0 -0.8421 6.9889 0.0000 C 0 0 -2.1892 5.0717 0.0000 O 0 0 -3.2860 0.7500 0.0000 C 0 0 2 0 0 0 -4.4559 1.0170 0.0000 C 0 0 -3.2860 -0.7500 0.0000 C 0 0 1 0 0 0 -4.7578 -1.0829 0.0000 O 0 0 -5.7771 0.0187 0.0000 C 0 0 2 0 0 0 -5.3302 1.4506 0.0000 O 0 0 -6.3467 2.5536 0.0000 C 0 0 2 0 0 0 -5.9891 3.6991 0.0000 C 0 0 -7.8102 2.2248 0.0000 C 0 0 -8.2572 0.7929 0.0000 C 0 0 1 0 0 0 -7.2407 -0.3101 0.0000 C 0 0 1 0 0 0 -7.5983 -1.4556 0.0000 O 0 0 -9.7209 0.4609 0.0000 N 0 0 -10.0768 -0.6851 0.0000 C 0 0 -10.5356 1.3419 0.0000 C 0 0 -2.6351 -2.1015 0.0000 C 0 0 1 0 0 0 -2.3944 -3.2771 0.0000 C 0 0 -1.4624 -3.0367 0.0000 C 0 0 0.0000 -3.3705 0.0000 C 0 0 1 0 0 0 0.0000 -4.5705 0.0000 C 0 0 1.4624 -3.0367 0.0000 C 0 0 1.9831 -4.1178 0.0000 O 0 0 2.6351 -2.1015 0.0000 C 0 0 2 0 0 0 3.5733 -2.8496 0.0000 C 0 0 3.2860 -0.7500 0.0000 C 0 0 1 0 0 0 4.4559 -1.0170 0.0000 O 0 0 3.2860 0.7500 0.0000 C 0 0 1 0 0 0 3.5803 1.9133 0.0000 C 0 0 4.0559 -0.1704 0.0000 O 0 0 -3.9634 -1.4981 0.0000 O 0 0 -4.9750 -2.1435 0.0000 C 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 1 7 9 1 0 9 10 1 6 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 6 13 15 1 0 15 16 1 0 13 17 1 0 17 18 1 1 17 19 1 0 19 20 1 6 19 21 1 0 21 11 1 0 9 22 1 0 22 23 1 1 22 24 1 0 24 25 1 6 26 25 1 1 26 27 1 0 27 28 1 0 28 29 1 1 28 30 1 0 30 31 1 0 31 32 1 0 32 26 1 0 32 33 1 6 31 34 1 1 34 35 1 0 34 36 1 0 24 37 1 0 37 38 1 6 37 39 1 0 39 40 1 0 40 41 1 6 40 42 1 0 42 43 2 0 42 44 1 0 44 45 1 1 44 46 1 0 46 47 1 6 46 48 1 0 48 3 1 0 48 49 1 6 48 50 1 0 37 51 1 0 51 52 1 0 M END > SAM001246748 > CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC > CPD000466382 > 84029 > NGP-104-02 > C38H69NO13 > 747.9689 > 747.9689 > 747.4768 > Sequoia Research Products Ltd. > SRP03660c > NCP002243 > D09 > DMSO > 10.0 > mM > 50.0 > uL > 46386761 > 29-SEP-2011 > 4 > 14 > 6 > 1.3E0 > 97.0 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466382 CLARITHROMYCIN > 3 > 182.91 $$$$ 30 33 0 0 0 0 999 V2000 -8.8056 14.8739 0.0000 Cl 0 0 -7.7695 14.2685 0.0000 C 0 0 -6.4666 15.0118 0.0000 C 0 0 -5.1714 14.2551 0.0000 C 0 0 -5.1792 12.7551 0.0000 C 0 0 -6.4821 12.0117 0.0000 C 0 0 -6.4875 10.5110 0.0000 N 0 0 -7.7892 9.7656 0.0000 C 0 0 -7.7946 8.2656 0.0000 C 0 0 -6.4983 7.5109 0.0000 N 0 0 -6.5006 6.0101 0.0000 C 0 0 -5.2025 5.2568 0.0000 C 0 0 -5.2049 3.7560 0.0000 C 0 0 -3.9067 3.0027 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -5.1965 8.2563 0.0000 C 0 0 -5.1912 9.7563 0.0000 C 0 0 -7.7773 12.7685 0.0000 C 0 0 -8.8196 12.1740 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 19 1 0 25 26 2 0 26 16 1 0 10 27 1 0 27 28 1 0 28 7 1 0 6 29 2 0 29 2 1 0 29 30 1 0 M END > SAM001246750 > Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl > CPD000466383 > 60795 > NGP-104-02 > C23H27Cl2N3O2 > 448.3939 > 448.3939 > 447.1480 > Sequoia Research Products Ltd. > SRP06795a > NCP002243 > E09 > DMSO > 10.0 > mM > 50.0 > uL > 46386763 > 29-SEP-2011 > 1 > 5 > 4 > 1.6E-5 > 99.7 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466383 ARIPIPRAZOLE > 4 > 44.81 $$$$ 36 36 0 0 0 0 999 V2000 2.5874 -7.2059 0.0000 C 0 0 2.5902 -6.0059 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3 0 0 0 3.8933 -3.7570 0.0000 C 0 0 5.1937 -3.0076 0.0000 O 0 0 5.1958 -1.5068 0.0000 C 0 0 6.2361 -0.9086 0.0000 O 0 0 3.8976 -0.7537 0.0000 C 0 0 3.8976 0.7463 0.0000 C 0 0 2.5985 1.4963 0.0000 C 0 0 2.6016 2.9971 0.0000 O 0 0 3.6417 3.5957 0.0000 C 0 0 1.2995 0.7463 0.0000 C 0 0 -0.0018 1.4940 0.0000 O 0 0 -1.0402 0.8926 0.0000 C 0 0 1.2995 -0.7537 0.0000 C 0 0 0.0013 -1.5068 0.0000 O 0 0 0.0030 -2.7068 0.0000 C 0 0 2.5986 -1.5037 0.0000 C 0 0 2.5693 -4.4875 0.0000 N 0 0 2.5735 -3.2875 0.0000 C 0 0 1.5278 -5.0836 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1863 -7.5109 0.0000 C 0 0 6.4838 -8.2636 0.0000 C 0 0 7.7844 -7.5162 0.0000 C 0 0 7.7875 -6.0162 0.0000 C 0 0 6.4900 -5.2636 0.0000 C 0 0 11.5875 -0.6821 0.0000 O 0 0 11.5875 -1.8821 0.0000 C 0 0 10.5480 -2.4818 0.0000 O 0 0 12.8875 -2.6321 0.0000 C 0 0 14.1874 -1.8821 0.0000 C 0 0 14.1889 -0.3813 0.0000 C 0 0 15.2283 0.2184 0.0000 O 0 0 13.1500 0.2194 0.0000 O 0 0 1 2 1 0 3 2 1 4 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 10 13 2 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 17 18 1 0 16 19 2 0 19 8 1 0 3 20 1 0 20 21 1 0 20 22 1 0 3 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 34 36 1 0 M END > SAM001246747 > CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(N(C)C)c2ccccc2.OC(=O)/C=C\C(=O)O > CPD000471622 > 5388977 > NGP-104-02 > C22H29NO5.C4H4O4 > 503.5497 > 387.4777 > 387.2045 > Sequoia Research Products Ltd. > SRP02875t > NCP002243 > F09 > DMSO > 10.0 > mM > 50.0 > uL > 46386760 > 29-SEP-2011 > 0 > 6 > 6 > 6.5E-5 > 99.3 > SUPPLIER_QC_DATA > 15-NOV-2007 > 3.94 > CPD000471622 TRIMEBUTINE MALEATE > 2 > 57.23 > -4.30 $$$$ 22 25 0 0 1 0 999 V2000 2.2474 3.1070 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 2 0 0 0 4.3528 3.1185 0.0000 O 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 1 0 0 0 0.8030 -0.3650 0.0000 C 0 0 2 0 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 1 0 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 1 0 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 1 0 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2 0 0 0 1.0061 1.1862 0.0000 C 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 1 0 6 5 1 1 6 7 1 0 7 8 1 6 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 10 1 0 16 17 1 1 16 18 1 0 18 7 1 0 18 19 1 1 19 20 1 0 20 21 1 0 21 6 1 0 21 2 1 0 21 22 1 1 M END > SAM001246746 > C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C > CPD000238198 > 10633 > NGP-104-02 > C20H32O2 > 304.4748 > 304.4748 > 304.2402 > Sequoia Research Products Ltd. > SRP02260m > NCP002243 > G09 > DMSO > 10.1 > mM > 50.0 > uL > 46386759 > 29-SEP-2011 > 1 > 2 > 0 > 1.6E-5 > 99.6 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000238198 Mestanolone > 4 > 37.30 $$$$ 28 29 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 3 0 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.0438 3.5984 0.0000 O 0 0 1.2946 3.7547 0.0000 O 0 0 1.2915 5.2556 0.0000 C 0 0 2.5893 6.0095 0.0000 C 0 0 2.5868 7.2095 0.0000 C 0 0 3.6299 5.4120 0.0000 C 0 0 2.2637 1.8997 0.0000 C 0 0 1.7485 3.3085 0.0000 C 0 0 2.7108 4.4591 0.0000 C 0 0 4.1885 4.2009 0.0000 C 0 0 4.7037 2.7922 0.0000 C 0 0 3.7414 1.6416 0.0000 C 0 0 3.7469 0.1408 0.0000 N 0 3 4.7880 -0.4560 0.0000 O 0 0 2.8826 -0.3621 0.0000 O 0 5 3.4642 -1.0046 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 5 19 1 4 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 1 0 3 28 1 0 M CHG 2 25 1 27 -1 M END > SAM001246719 > CO/C(=C\1/C(C(=C(C)N=C1C)C(=O)OCC(C)C)c2ccccc2[N+](=O)[O-])/O > CPD000466370 > 4499 > NGP-104-02 > C20H24N2O6 > 388.4218 > 388.4218 > 388.1634 > Sequoia Research Products Ltd. > SRP03410n > NCP002243 > H09 > DMSO > 10.0 > mM > 50.0 > uL > 46386699 > 29-SEP-2011 > 1 > 8 > 5 > 2.8E-5 > 98.9 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466370 NISOLDIPINE > 2 > 111.26 $$$$ 28 30 0 0 1 0 999 V2000 3.6387 -0.8963 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1 0 0 0 1.2990 0.7500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 1 0 0 0 0.0031 3.0008 0.0000 O 0 0 1.3039 3.7494 0.0000 C 0 0 1.3092 5.2494 0.0000 C 0 0 2.6108 5.9949 0.0000 C 0 0 2.6149 7.1949 0.0000 O 0 0 3.9072 5.2405 0.0000 C 0 0 3.9020 3.7405 0.0000 C 0 0 5.1976 2.9829 0.0000 C 0 0 5.1903 1.4821 0.0000 C 0 0 6.4859 0.7245 0.0000 C 0 0 6.4808 -0.7755 0.0000 C 0 0 7.7772 -1.5300 0.0000 C 0 0 9.0789 -0.7845 0.0000 C 0 0 10.1160 -1.3881 0.0000 O 0 0 9.0841 0.7155 0.0000 C 0 0 7.7877 1.4700 0.0000 C 0 0 2.6004 2.9949 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 2 0 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 1 0 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 2 0 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 6 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 15 1 0 12 22 2 0 22 7 1 0 5 23 1 0 23 24 1 1 23 25 1 0 25 26 1 6 25 27 1 0 27 3 1 0 27 28 1 1 M END > SAM001246720 > OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O > CPD000466371 > 5281718 > NGP-104-02 > C20H22O8 > 390.3912 > 390.3912 > 390.1314 > Sequoia Research Products Ltd. > SRP02318p > NCP002243 > A10 > DMSO > 10.0 > mM > 50.0 > uL > 46386700 > 29-SEP-2011 > 6 > 8 > 4 > 4.8E-3 > 98.0 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466371 PICEID 27208-80-6 > 3 > 139.84 $$$$ 13 13 0 0 0 0 999 V2000 -0.1779 -3.7398 0.0000 C 0 0 1.0157 -3.6164 0.0000 C 0 0 3 0 0 0 1.7191 -4.5887 0.0000 O 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 2.3548 0.7651 0.0000 C 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6332 -2.2426 0.0000 N 0 3 -2.8264 -2.1154 0.0000 O 0 0 -1.1470 -3.3397 0.0000 O 0 5 2 1 1 4 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M CHG 2 11 1 13 -1 M END > SAM001246716 > CC(O)Cn1c(C)ncc1[N+](=O)[O-] > CPD000149359 > 71815 > NGP-104-02 > C7H11N3O3 > 185.1833 > 185.1833 > 185.0800 > Sequoia Research Products Ltd. > SRP010965s > NCP002243 > B10 > DMSO > 10.0 > mM > 50.0 > uL > 46386696 > 29-SEP-2011 > 1 > 6 > 2 > 2.5E-2 > 99.6 > SUPPLIER_QC_DATA > 15-NOV-2007 > 0.25 > CPD000149359 1-(2-Methyl-5-nitro-imidazol-1-yl)-propan-2-ol > 1 > 81.19 > -1.58 $$$$ 30 30 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 2.5972 1.5031 0.0000 N 0 0 2.5951 3.0039 0.0000 C 0 0 3.8933 3.7570 0.0000 C 0 0 3.8912 5.2578 0.0000 N 0 0 2.5916 6.0087 0.0000 C 0 0 2.5911 7.5095 0.0000 C 0 0 1.5521 8.1098 0.0000 O 0 0 5.1894 6.0109 0.0000 C 0 0 5.1872 7.5118 0.0000 C 0 0 6.4854 8.2649 0.0000 C 0 0 6.4833 9.7657 0.0000 C 0 0 7.7797 10.5203 0.0000 C 0 0 7.7745 12.0203 0.0000 C 0 0 6.4728 12.7658 0.0000 C 0 0 5.1764 12.0113 0.0000 C 0 0 5.1816 10.5113 0.0000 C 0 0 6.4646 14.2666 0.0000 N 0 3 5.4224 14.8615 0.0000 O 0 0 7.5006 14.8720 0.0000 O 0 5 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 10.2797 6.0115 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 7 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 1 0 3 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 26 28 1 0 28 2 1 0 28 29 2 0 M CHG 2 20 1 22 -1 M END > SAM001246717 > Cn1c(NCCN(CCO)CCCc2ccc(cc2)[N+](=O)[O-])cc(=O)n(C)c1=O.Cl > CPD000466369 > 122188 > NGP-104-02 > C19H27N5O5.HCl > 441.9164 > 405.4555 > 405.2012 > Sequoia Research Products Ltd. > SRP034084n > NCP002243 > C10 > DMSO > 10.0 > mM > 50.0 > uL > 46386697 > 29-SEP-2011 > 2 > 10 > 6 > 9.7E-3 > 99.1 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466369 NIFEKALANT HCl > 2 > 122.64 $$$$ 23 24 0 0 1 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1 0 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 1 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 2 0 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.0994 0.7387 0.0000 C 0 0 -10.3984 1.4886 0.0000 C 0 0 -10.3985 2.9886 0.0000 C 0 0 -9.0995 3.7387 0.0000 C 0 0 -7.8004 2.9887 0.0000 C 0 0 -5.2060 2.9940 0.0000 C 0 0 -6.2472 3.5907 0.0000 O 0 0 -4.1689 3.5976 0.0000 O 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 1 10 11 2 0 10 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 13 21 1 0 21 22 2 0 21 23 1 0 M END > SAM001246721 > CC(C)[C@H]1CC[C@@H](CC1)C(=O)N[C@H](Cc2ccccc2)C(=O)O > CPD000466372 > 5311309 > NGP-104-02 > C19H27NO3 > 317.4299 > 317.4299 > 317.1990 > Sequoia Research Products Ltd. > SRP03325n > NCP002243 > D10 > DMSO > 10.0 > mM > 50.0 > uL > 46386701 > 29-SEP-2011 > 2 > 4 > 4 > 1.7E-1 > 99.3 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466372 NATEGLINIDE > 2 > 66.40 $$$$ 28 31 0 0 1 0 999 V2000 3.9240 5.3499 0.0000 C 0 0 2.7550 5.0786 0.0000 C 0 0 1.9359 5.9555 0.0000 O 0 0 2.3184 3.6427 0.0000 O 0 0 3.3032 2.5367 0.0000 C 0 0 2 0 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 1 0 0 0 0.8030 -0.3650 0.0000 C 0 0 2 0 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -0.4094 -3.7549 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 1 0 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 1 0 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2 0 0 0 2.0413 2.9885 0.0000 C 0 0 4.5995 3.2535 0.0000 C 0 0 5.6423 2.6597 0.0000 O 0 0 4.5928 4.4535 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 8 7 1 1 8 9 1 0 9 10 1 6 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 13 1 0 19 20 1 1 19 21 1 0 21 9 1 0 21 22 1 1 22 23 1 0 23 24 1 0 24 8 1 0 24 5 1 0 24 25 1 1 5 26 1 0 26 27 2 0 26 28 1 0 M END > SAM001246722 > CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)C > CPD000058691 > 11683 > NGP-104-02 > C24H32O4 > 384.5176 > 384.5176 > 384.2300 > Sequoia Research Products Ltd. > SRP01730m > NCP002243 > E10 > DMSO > 10.0 > mM > 50.0 > uL > 46386702 > 29-SEP-2011 > 0 > 4 > 2 > 1.5E-5 > 99.6 > SUPPLIER_QC_DATA > 15-NOV-2007 > 3.71 > CPD000058691 MEGESTROL ACETATE > 4 > 60.44 > -5.05 $$$$ 20 21 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -5.1903 -1.5091 0.0000 N 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 N 0 0 -6.4972 0.7364 0.0000 N 0 0 -5.2007 1.4909 0.0000 C 0 0 -5.2049 2.6909 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.0432 -3.5994 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 15 16 1 0 7 17 1 0 17 18 2 0 18 3 1 0 18 19 1 0 19 20 1 0 M END > SAM001246728 > COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC > CPD000466374 > 23418 > NGP-104-02 > C14H18N4O2 > 274.3236 > 274.3236 > 274.1429 > Sequoia Research Products Ltd. > SRP01245o > NCP002243 > F10 > DMSO > 10.0 > mM > 50.0 > uL > 46386708 > 29-SEP-2011 > 4 > 6 > 3 > 3.0E-3 > 99.1 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466374 ORMETOPRIM > 2 > 96.28 $$$$ 16 17 0 0 0 0 999 V2000 4.6772 1.0770 0.0000 C 0 0 4.0872 0.0320 0.0000 C 0 0 3 0 0 0 4.8506 -1.2602 0.0000 N 0 0 4.2606 -2.3052 0.0000 O 0 0 6.3513 -1.2462 0.0000 C 0 0 6.9616 -2.2794 0.0000 O 0 0 6.9413 -0.2013 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 2 1 1 4 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 2 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 8 1 0 M END > SAM001246738 > CC(N(O)C(=O)N)c1cc2ccccc2s1 > CPD000466377 > 60490 > NGP-104-02 > C11H12N2O2S > 236.2892 > 236.2892 > 236.0619 > Sequoia Research Products Ltd. > SRP01100z > NCP002243 > G10 > DMSO > 10.0 > mM > 50.0 > uL > 46386751 > 29-SEP-2011 > 3 > 4 > 1 > 6.0E-5 > 99.3 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466377 ZILEUTON 111406-87-2 > 2 > 66.56 $$$$ 16 17 0 0 1 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 0.0000 3.0008 0.0000 C 0 0 2 0 0 0 1.2121 3.8625 0.0000 O 0 0 0.7463 5.2884 0.0000 C 0 0 2 0 0 0 1.6276 6.5001 0.0000 C 0 0 2.8210 6.3748 0.0000 O 0 0 -0.7537 5.2860 0.0000 C 0 0 -1.2149 3.8587 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 1 8 9 1 0 7 10 1 0 10 11 2 0 11 5 1 0 4 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 2 1 0 15 16 2 0 M END > SAM001246729 > Cc1cn([C@@H]2O[C@H](CO)C=C2)c(=O)[nH]c1=O > CPD000058350 > 18283 > NGP-104-02 > C10H12N2O4 > 224.2170 > 224.2170 > 224.0797 > Sequoia Research Products Ltd. > SRP1625s > NCP002243 > H10 > DMSO > 10.0 > mM > 50.0 > uL > 46386709 > 29-SEP-2011 > 2 > 6 > 2 > 7.8E-2 > 99.6 > SUPPLIER_QC_DATA > 15-NOV-2007 > -0.74 > CPD000058350 STAVUDINE > 2 > 84.32 > -0.75 $$$$ 28 27 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8969 -0.4545 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.0990 0.7364 0.0000 C 0 0 -10.4003 1.4841 0.0000 C 0 0 -11.6990 0.7318 0.0000 N 0 0 -13.0003 1.4796 0.0000 C 0 0 -14.0386 0.8781 0.0000 N 0 0 -13.0023 2.6796 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 7.6982 0.0613 0.0000 C 0 0 7.6982 -1.1387 0.0000 S 0 0 6.6588 -1.7384 0.0000 O 0 0 8.7377 -1.7384 0.0000 O 0 0 7.6982 -2.3387 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 3 19 20 1 0 19 21 1 0 9 22 1 0 22 23 2 0 23 6 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 M END > SAM001246730 > CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1.CS(=O)(=O)O > CPD000058918 > 6604561 > NGP-104-02 > C16H23N3O4.CH4O3S > 417.4834 > 321.3777 > 321.1688 > Sequoia Research Products Ltd. > SRP00500g > NCP002243 > A11 > DMSO > 10.0 > mM > 50.0 > uL > 46386710 > 29-SEP-2011 > 4 > 7 > 6 > 3.3E-2 > 99.2 > SUPPLIER_QC_DATA > 15-NOV-2007 > 2.06 > CPD000058918 > 1 > 117.00 > -3.77 $$$$ 30 31 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 C 0 0 -2.5951 3.0039 0.0000 O 0 0 -3.8933 3.7570 0.0000 N 0 0 -3.8912 5.2578 0.0000 C 0 0 -5.1894 6.0109 0.0000 C 0 0 -5.1873 7.5117 0.0000 N 0 0 -6.3978 8.3757 0.0000 C 0 0 -5.9293 9.8007 0.0000 C 0 0 -4.4293 9.7955 0.0000 N 0 0 -3.9708 8.3673 0.0000 C 0 0 -2.5902 6.0059 0.0000 C 0 0 -1.2934 5.2520 0.0000 C 0 0 0.0080 5.9979 0.0000 C 0 0 0.0126 7.4979 0.0000 C 0 0 1.0537 8.0947 0.0000 Cl 0 0 -1.2841 8.2520 0.0000 C 0 0 -2.5855 7.5060 0.0000 C 0 0 -3.4499 8.0087 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 6.3987 4.9748 0.0000 O 0 0 6.3987 3.7748 0.0000 N 0 3 5.3593 3.1751 0.0000 O 0 0 7.4381 3.1751 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 9 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 16 1 0 22 23 1 0 5 24 1 0 24 25 1 0 24 26 2 0 26 2 1 0 27 28 1 0 28 29 2 0 28 30 1 0 M CHG 2 28 1 30 -1 M END > SAM001246724 > Clc1ccc(CON=C(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1.O[N+](=O)[O-] > CPD000469293 > 47316 > NGP-104-02 > C18H13Cl4N3O.HNO3 > 492.1463 > 429.1335 > 426.9812 > Sequoia Research Products Ltd. > SRP012492o > NCP002243 > B11 > DMSO > 10.0 > mM > 50.0 > uL > 46386704 > 29-SEP-2011 > 0 > 4 > 3 > 1.2E-6 > 98.8 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000469293 OXICONAZOLE NITRATE > 3 > 39.41 $$$$ 58 60 0 0 1 0 999 V2000 4.9468 3.4717 0.0000 C 0 0 3.7881 3.7839 0.0000 O 0 0 2.7184 2.7184 0.0000 C 0 0 1 0 0 0 1.4712 3.5517 0.0000 C 0 0 1 0 0 0 0.0000 3.8444 0.0000 C 0 0 -1.4712 3.5517 0.0000 C 0 0 -1.9304 4.6604 0.0000 O 0 0 -2.7184 2.7184 0.0000 O 0 0 -3.5517 1.4712 0.0000 C 0 0 2 0 0 0 -4.6604 1.9304 0.0000 C 0 0 -3.8444 0.0000 0.0000 C 0 0 -3.5517 -1.4712 0.0000 C 0 0 -2.7184 -2.7184 0.0000 C 0 0 -1.4712 -3.5517 0.0000 C 0 0 0.0000 -3.8444 0.0000 C 0 0 1.4712 -3.5517 0.0000 C 0 0 2 0 0 0 1.9304 -4.6604 0.0000 O 0 0 2.7184 -2.7184 0.0000 C 0 0 2 0 0 0 3.5669 -3.5669 0.0000 C 0 0 3.5517 -1.4712 0.0000 C 0 0 3.8444 0.0000 0.0000 C 0 0 2 0 0 0 5.2621 -0.5192 0.0000 C 0 0 5.5207 -1.9975 0.0000 C 0 0 4.6009 -2.7682 0.0000 O 0 0 3.5517 1.4712 0.0000 C 0 0 2 0 0 0 4.9477 2.0462 0.0000 O 0 0 6.1372 1.1310 0.0000 C 0 0 2 0 0 0 5.9365 -0.3556 0.0000 O 0 0 7.1234 -1.2728 0.0000 C 0 0 2 0 0 0 6.9628 -2.4620 0.0000 C 0 0 8.5111 -0.7034 0.0000 C 0 0 1 0 0 0 9.6969 -1.6235 0.0000 O 0 0 9.4938 -3.1105 0.0000 C 0 0 1 0 0 0 10.6776 -4.0319 0.0000 C 0 0 10.4716 -5.5177 0.0000 C 0 0 1 0 0 0 10.2778 -6.7019 0.0000 C 0 0 11.8291 -4.9269 0.0000 O 0 0 12.0358 -3.4404 0.0000 C 0 0 11.0888 -2.7033 0.0000 O 0 0 13.4261 -2.8752 0.0000 C 0 0 13.6328 -1.3887 0.0000 C 0 0 14.7445 -0.9368 0.0000 C 0 0 12.6859 -0.6516 0.0000 C 0 0 9.0819 -6.0822 0.0000 C 0 0 1 0 0 0 8.9171 -7.2709 0.0000 O 0 0 7.8981 -5.1610 0.0000 C 0 0 2 0 0 0 6.7864 -5.6126 0.0000 C 0 0 8.1041 -3.6752 0.0000 O 0 0 8.7120 0.7831 0.0000 C 0 0 1 0 0 0 7.5250 1.7002 0.0000 C 0 0 1 0 0 0 7.6857 2.8894 0.0000 O 0 0 10.1016 1.3499 0.0000 N 0 0 11.0501 0.6148 0.0000 C 0 0 10.2644 2.5388 0.0000 C 0 0 2.0517 4.9455 0.0000 O 0 0 3.5399 5.1394 0.0000 C 0 0 4.0013 6.2471 0.0000 O 0 0 4.2688 4.1862 0.0000 C 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 1 9 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 1 16 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 21 22 1 1 22 23 1 0 23 24 2 0 21 25 1 0 25 3 1 0 25 26 1 1 27 26 1 1 27 28 1 0 28 29 1 0 29 30 1 1 29 31 1 0 31 32 1 6 33 32 1 1 33 34 1 0 34 35 1 0 35 36 1 6 35 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 35 44 1 0 44 45 1 1 44 46 1 0 46 47 1 6 46 48 1 0 48 33 1 0 31 49 1 0 49 50 1 0 50 27 1 0 50 51 1 6 49 52 1 1 52 53 1 0 52 54 1 0 4 55 1 1 55 56 1 0 56 57 2 0 56 58 1 0 M END > SAM001246731 > CO[C@H]1[C@@H](CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(=O)CC(C)C)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)OC(=O)C > CPD000469235 > 23581794 > NGP-104-02 > C42H69NO15 > 828.0117 > 828.0117 > 827.4667 > Sequoia Research Products Ltd. > SRP01340k > NCP002243 > C11 > DMSO > 10.0 > mM > 50.0 > uL > 46386711 > 29-SEP-2011 > 3 > 16 > 8 > 8.5E-2 > 95.0 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000469235 KITASAMYCIN > 3 > 206.05 $$$$ 23 24 0 0 0 0 999 V2000 8.3374 -5.4901 0.0000 C 0 0 7.5396 -6.3865 0.0000 C 0 0 7.9173 -7.5254 0.0000 O 0 0 6.0699 -6.0824 0.0000 O 0 0 5.5974 -4.6579 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 N 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 3.1276 -5.4730 0.0000 C 0 0 1.6582 -5.1673 0.0000 O 0 0 0.6581 -6.2864 0.0000 C 0 0 -0.5167 -6.0420 0.0000 O 0 0 1.0335 -7.4261 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 9 1 0 18 12 1 0 6 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 M END > SAM001246732 > CC(=O)OCC(CCn1cnc2cnc(N)nc12)COC(=O)C > CPD000466375 > 3324 > NGP-104-02 > C14H19N5O4 > 321.3371 > 321.3371 > 321.1437 > Sequoia Research Products Ltd. > SRP00400f > NCP002243 > D11 > DMSO > 10.0 > mM > 50.0 > uL > 46386745 > 29-SEP-2011 > 2 > 9 > 4 > 4.3E-4 > 99.3 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466375 FAMCICLOVIR > 2 > 122.22 $$$$ 19 18 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3 0 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 S 0 0 -4.9395 1.3433 0.0000 O 0 0 -3.8969 -0.4545 0.0000 O 0 0 -4.9371 0.1435 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 7.6894 -2.2554 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 4 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 11 17 1 0 17 18 2 0 18 8 1 0 M END > SAM001246725 > CC(C)NCC(O)c1ccc(NS(=O)(=O)C)cc1.Cl > CPD000326828 > 66245 > NGP-104-02 > C12H20N2O3S.HCl > 308.8245 > 272.3636 > 272.1194 > Sequoia Research Products Ltd. > SRP01610s > NCP002243 > E11 > DMSO > 10.0 > mM > 50.0 > uL > 46386705 > 29-SEP-2011 > 3 > 5 > 3 > 1.0E0 > 99.4 > SUPPLIER_QC_DATA > 15-NOV-2007 > 0.85 > CPD000326828 > 1 > 78.43 > -2.55 $$$$ 25 28 0 0 0 0 999 V2000 -7.5319 2.8446 0.0000 C 0 0 -6.4917 2.2462 0.0000 N 0 0 -5.1939 2.9983 0.0000 C 0 0 -3.8937 2.2504 0.0000 C 0 0 -3.8912 0.7503 0.0000 N 0 0 -5.1891 -0.0017 0.0000 C 0 0 -6.4893 0.7462 0.0000 C 0 0 -2.5914 0.0000 0.0000 C 0 0 -2.5914 -1.4965 0.0000 C 0 0 -3.6338 -2.0910 0.0000 F 0 0 -1.2957 -2.2629 0.0000 C 0 0 0.0000 -1.4965 0.0000 C 0 0 1.2957 -2.2629 0.0000 C 0 0 1.2957 -3.4629 0.0000 O 0 0 2.5914 -1.4965 0.0000 C 0 0 2.5914 0.0000 0.0000 C 0 0 1.2957 0.7482 0.0000 N 0 0 1.2957 2.2447 0.0000 C 0 0 0.0000 3.0112 0.0000 C 0 0 -1.2957 2.2447 0.0000 S 0 0 -1.2957 0.7482 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 3.8980 -2.2352 0.0000 C 0 0 4.9322 -1.6265 0.0000 O 0 0 3.9084 -3.4352 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 8 1 0 21 22 2 0 22 17 1 0 22 12 1 0 15 23 1 0 23 24 2 0 23 25 1 0 M END > SAM001246726 > CN1CCN(CC1)c2c(F)cc3c(=O)c(cn4CCSc2c43)C(=O)O > CPD000466373 > 58258 > NGP-104-02 > C17H18FN3O3S > 363.4077 > 363.4077 > 363.1052 > Sequoia Research Products Ltd. > SRP01330r > NCP002243 > F11 > DMSO > 10.0 > mM > 50.0 > uL > 46386706 > 29-SEP-2011 > 1 > 6 > 2 > 1.1E-3 > 99.2 > SUPPLIER_QC_DATA > 15-NOV-2007 > 0.14 > CPD000466373 RUFLOXACIN HCl > 4 > 65.78 > -2.58 $$$$ 22 24 0 0 1 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 2 0 0 0 -2.6111 -0.7486 0.0000 C 0 0 2 0 0 0 -1.2964 -1.4973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 -3.9086 -1.5029 0.0000 C 0 0 -3.9097 -3.0028 0.0000 C 0 0 -5.2093 -3.7519 0.0000 C 0 0 -6.5078 -3.0010 0.0000 C 0 0 -7.5474 -3.6002 0.0000 O 0 0 -6.5067 -1.5010 0.0000 C 0 0 -7.5455 -0.9002 0.0000 O 0 0 -5.2071 -0.7519 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 5 1 0 12 13 1 0 13 2 1 0 13 14 2 0 3 15 1 6 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 2 0 22 15 1 0 M END > SAM001246778 > O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3 > CPD000466389 > 439533 > NGP-104-02 > C15H12O7 > 304.2568 > 304.2568 > 304.0583 > Sequoia Research Products Ltd. > SRP01175t > NCP002243 > G11 > DMSO > 10.0 > mM > 50.0 > uL > 46386813 > 29-SEP-2011 > 5 > 7 > 1 > 1.2E-3 > 98.2 > SUPPLIER_QC_DATA > 15-NOV-2007 > 1.07 > CPD000466389 TAXIFOLIN-(+) 17654-26-1 > 3 > 127.45 > -2.40 $$$$ 23 25 0 0 0 0 999 V2000 -7.9021 2.6099 0.0000 C 0 0 -7.6551 1.4356 0.0000 C 0 0 -8.6546 0.3171 0.0000 N 0 0 -7.8998 -0.9791 0.0000 C 0 0 -6.4337 -0.6617 0.0000 N 0 0 -6.3014 0.8196 0.0000 C 0 0 -5.0029 1.5722 0.0000 C 0 0 -3.7006 0.8244 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -2.5030 2.7388 0.0000 O 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 0.0000 -2.5190 0.0000 C 0 0 6.2372 0.1099 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 11 1 0 21 22 1 0 M END > SAM001246782 > Cc1[nH]cnc1CN2CCc3c(C2=O)c4ccccc4n3C.Cl > CPD000469211 > 60758 > NGP-104-02 > C17H18N4O.HCl > 330.8181 > 294.3572 > 294.1480 > Sequoia Research Products Ltd. > SRP04894a > NCP002243 > H11 > DMSO > 10.0 > mM > 50.0 > uL > 46386816 > 29-SEP-2011 > 1 > 5 > 1 > 3.5E-3 > 98.7 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000469211 ALOSETRON HCl > 4 > 53.92 $$$$ 17 16 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3 0 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 4.9292 -5.8600 0.0000 C 0 0 3.8889 -6.4578 0.0000 C 0 0 2.8509 -5.8560 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 7.6894 -2.6293 0.0000 Cl 0 0 2 1 1 4 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 2 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 10 1 0 M END > SAM001246723 > CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl > CPD000058423 > 62884 > NGP-104-03 > C13H18ClNO.HCl > 276.2070 > 239.7461 > 239.1076 > Sequoia Research Products Ltd. > SRP03446b > NCP002249 > A02 > DMSO > 10.0 > mM > 50.0 > uL > 46386703 > 29-SEP-2011 > 1 > 2 > 2 > 9.1E-4 > 100.0 > SUPPLIER_QC_DATA > 15-NOV-2007 > 3.28 > CPD000058423 BUPROPION HYDROCHLORIDE > 1 > 29.10 > -3.54 $$$$ 24 24 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 -2.5987 -1.5004 0.0000 C 0 0 -2.5964 -3.0004 0.0000 C 0 0 -3.8943 -3.7525 0.0000 C 0 0 -3.8924 -4.9525 0.0000 Cl 0 0 -5.1945 -3.0046 0.0000 C 0 0 -5.1969 -1.5046 0.0000 C 0 0 -3.8990 -0.7525 0.0000 C 0 0 -3.9010 0.4475 0.0000 Cl 0 0 6.3987 0.4487 0.0000 O 0 0 6.3987 -0.7513 0.0000 C 0 0 5.3593 -1.3509 0.0000 O 0 0 7.6987 -1.5013 0.0000 C 0 0 8.9987 -0.7513 0.0000 C 0 0 9.0001 0.7496 0.0000 C 0 0 10.0395 1.3492 0.0000 O 0 0 7.9613 1.3502 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 9 1 0 15 16 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 M END > SAM001246718 > Nc1nc(N)nc(n1)c2cc(Cl)ccc2Cl.OC(=O)/C=C\C(=O)O > CPD000471621 > 5282435 > NGP-104-03 > C9H7Cl2N5.C4H4O4 > 372.1665 > 256.0945 > 255.0078 > Sequoia Research Products Ltd. > SRP01510i > NCP002249 > B02 > DMSO > 10.0 > mM > 50.0 > uL > 46386698 > 29-SEP-2011 > 4 > 5 > 1 > 1.3E-4 > 99.2 > SUPPLIER_QC_DATA > 15-NOV-2007 > 2.09 > CPD000471621 IRSOGLADINE MALEATE > 2 > 90.71 > -2.69 $$$$ 44 47 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1 0 0 0 1.2990 0.7500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 2 0 0 0 0.0031 3.0008 0.0000 O 0 0 1.3039 3.7494 0.0000 C 0 0 1 0 0 0 1.3092 5.2494 0.0000 C 0 0 2 0 0 0 0.2720 5.8530 0.0000 O 0 0 2.6108 5.9949 0.0000 C 0 0 1 0 0 0 2.6149 7.1949 0.0000 O 0 0 3.9072 5.2405 0.0000 C 0 0 1 0 0 0 5.2080 5.9891 0.0000 O 0 0 6.5072 5.2376 0.0000 C 0 0 1 0 0 0 7.8084 5.9839 0.0000 C 0 0 2 0 0 0 7.8118 7.1839 0.0000 O 0 0 9.1053 5.2303 0.0000 C 0 0 1 0 0 0 10.1462 5.8274 0.0000 O 0 0 9.1011 3.7303 0.0000 C 0 0 3 0 0 0 10.1387 3.1274 0.0000 O 0 0 7.8000 2.9840 0.0000 O 0 0 6.5031 3.7376 0.0000 C 0 0 2 0 0 0 5.2028 2.9881 0.0000 C 0 0 5.2012 1.7881 0.0000 O 0 0 3.9020 3.7405 0.0000 O 0 0 2.6004 2.9949 0.0000 C 0 0 2 0 0 0 2.5984 1.4941 0.0000 C 0 0 3.6364 0.8920 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 2 0 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 1 0 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 2 0 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 1 0 0 0 -2.6004 -2.9949 0.0000 C 0 0 -3.9021 -3.7405 0.0000 C 0 0 -5.1977 -2.9829 0.0000 C 0 0 -5.1918 -1.7829 0.0000 O 0 0 -3.9072 -5.2404 0.0000 C 0 0 1 0 0 0 -4.9485 -5.8369 0.0000 O 0 0 -2.6108 -5.9949 0.0000 C 0 0 2 0 0 0 -2.6149 -7.1949 0.0000 O 0 0 -1.3092 -5.2494 0.0000 C 0 0 1 0 0 0 -0.2720 -5.8530 0.0000 O 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 1 6 5 1 1 6 7 1 0 7 8 1 6 7 9 1 0 9 10 1 1 9 11 1 0 11 12 1 1 13 12 1 1 13 14 1 0 14 15 1 6 14 16 1 0 16 17 1 1 16 18 1 0 18 19 1 4 18 20 1 0 20 21 1 0 21 13 1 0 21 22 1 6 22 23 1 0 11 24 1 0 24 25 1 0 25 6 1 0 25 26 1 6 26 27 1 0 4 28 1 0 28 29 1 1 28 30 1 0 30 31 1 6 30 32 1 0 32 2 1 0 32 33 1 1 34 33 1 6 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 36 39 1 0 39 40 1 6 39 41 1 0 41 42 1 1 41 43 1 0 43 34 1 0 43 44 1 6 M END > SAM001246733 > C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]4C=C(CO)[C@@H](O)[C@H](O)[C@H]4O > CPD000466376 > 41774 > NGP-104-03 > C25H43NO18 > 645.6149 > 645.6149 > 645.2480 > Sequoia Research Products Ltd. > SRP00375a > NCP002249 > C02 > DMSO > 10.0 > mM > 50.0 > uL > 46386746 > 29-SEP-2011 > 14 > 19 > 6 > 1.5E-1 > 97.6 > SUPPLIER_QC_DATA > 15-NOV-2007 > -2.64 > CPD000466376 ACARBOSE > 4 > 321.17 > -0.64 $$$$ 28 29 0 0 0 0 999 V2000 5.2024 -2.6932 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3 0 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3092 -5.2494 0.0000 C 0 0 -2.6108 -5.9949 0.0000 C 0 0 -3.9072 -5.2404 0.0000 C 0 0 -3.9020 -3.7404 0.0000 C 0 0 -2.6004 -2.9949 0.0000 C 0 0 6.4990 -0.7409 0.0000 N 0 0 7.8007 -1.4864 0.0000 C 0 0 9.0971 -0.7319 0.0000 C 0 0 9.0919 0.7681 0.0000 C 0 0 7.7903 1.5136 0.0000 C 0 0 6.4939 0.7591 0.0000 C 0 0 11.8577 -2.8403 0.0000 O 0 0 12.8971 -2.2407 0.0000 P 0 0 13.9365 -2.8403 0.0000 O 0 0 12.8971 -1.0407 0.0000 O 0 0 12.8971 -3.4407 0.0000 O 0 0 2 1 1 4 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 2 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 18 1 0 24 25 1 0 25 26 2 0 25 27 1 0 25 28 1 0 M END > SAM001246739 > CC(COc1ccccc1Cc2ccccc2)N3CCCCC3.OP(=O)(O)O > CPD000469294 > 167811 > NGP-104-03 > C21H27NO.H3P04 > 407.4485 > 309.4531 > 309.2092 > Sequoia Research Products Ltd. > SRP01065b > NCP002249 > D02 > DMSO > 10.0 > mM > 50.0 > uL > 46386752 > 29-SEP-2011 > 0 > 2 > 3 > 7.1E-3 > 99.1 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000469294 BENPROPERINE PHOSPHATE > 3 > 12.47 $$$$ 13 13 0 0 0 0 999 V2000 6.2297 -5.4127 0.0000 N 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1877 -7.2109 0.0000 O 0 0 3.8912 -5.2578 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > SAM001246740 > NC(=O)OCCCc1ccccc1 > CPD000466378 > 4770 > NGP-104-03 > C10H13NO2 > 179.2195 > 179.2195 > 179.0946 > Sequoia Research Products Ltd. > SRP014251p > NCP002249 > E02 > DMSO > 10.1 > mM > 50.0 > uL > 46386753 > 29-SEP-2011 > 2 > 3 > 3 > 9.3E-3 > 99.8 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466378 PHENPROBAMATE > 1 > 52.32 $$$$ 14 15 0 0 1 0 999 V2000 2.2154 -0.4991 0.0000 C 0 0 1.1700 0.0900 0.0000 C 0 0 2 0 0 0 1.1700 1.5200 0.0000 C 0 0 0.0000 2.2400 0.0000 C 0 0 2 0 0 0 -1.3200 1.5200 0.0000 C 0 0 -1.3200 0.0900 0.0000 C 0 0 2 0 0 0 -2.4300 0.5460 0.0000 C 0 0 0.0000 -0.6200 0.0000 C 0 0 0.0400 -1.0200 0.0000 C 0 0 -1.0400 -0.3900 0.0000 C 0 0 2 0 0 0 -1.2622 -1.5693 0.0000 N 0 0 -1.0400 1.1000 0.0000 C 0 0 -2.1100 -0.8400 0.0000 C 0 0 4.9300 0.2350 0.0000 Cl 0 0 2 1 1 1 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 1 6 8 1 0 8 2 1 0 2 9 1 0 9 10 1 0 10 11 1 6 10 12 1 0 12 4 1 0 10 13 1 0 13 6 1 0 M END > SAM001246743 > C[C@@]1(C[C@@H]2C[C@]3(C)C1)C[C@](N)(C2)C3.Cl > CPD000058926 > 11229655 > NGP-104-03 > C12H21N.HCl > 215.7676 > 179.3067 > 179.1673 > Sequoia Research Products Ltd. > SRP02040m > NCP002249 > F02 > DMSO > 10.0 > mM > 50.0 > uL > 46386756 > 29-SEP-2011 > 2 > 1 > 0 > 2.0E0 > 100.0 > SUPPLIER_QC_DATA > 15-NOV-2007 > 3.31 > CPD000058926 MEMANTINE HYDROCHLORIDE > 3 > 26.02 > -3.59 $$$$ 30 33 0 0 0 0 999 V2000 -11.5560 12.4731 0.0000 C 0 0 -10.5065 11.8912 0.0000 O 0 0 -9.2195 12.6633 0.0000 C 0 0 -9.2477 14.1631 0.0000 C 0 0 -7.9631 14.9374 0.0000 C 0 0 -6.6501 14.2120 0.0000 C 0 0 -6.6219 12.7123 0.0000 C 0 0 -7.9066 11.9378 0.0000 C 0 0 -7.8752 10.4373 0.0000 O 0 0 -6.5606 9.7134 0.0000 C 0 0 -6.5292 8.2129 0.0000 C 0 0 -5.2145 7.4890 0.0000 N 0 0 -5.1832 5.9885 0.0000 C 0 0 -3.8685 5.2645 0.0000 C 0 0 3 0 0 0 -2.8419 5.8857 0.0000 O 0 0 -3.8372 3.7640 0.0000 C 0 0 -2.5225 3.0401 0.0000 O 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 4 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 30 18 1 0 30 22 2 0 M END > SAM001246736 > COc1ccccc1OCCNCC(O)COc2cccc3[nH]c4ccccc4c23 > CPD000449280 > 2585 > NGP-104-03 > C24H26N2O4 > 406.4830 > 406.4830 > 406.1892 > Sequoia Research Products Ltd. > SRP01625c > NCP002249 > G02 > DMSO > 10.0 > mM > 50.0 > uL > 46386749 > 29-SEP-2011 > 3 > 6 > 6 > 1.1E-4 > 99.7 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000449280 Carvedilol > 4 > 75.74 $$$$ 20 21 0 0 0 0 999 V2000 5.2721 -6.9788 0.0000 C 0 0 6.0699 -6.0824 0.0000 C 0 0 7.2450 -6.3255 0.0000 O 0 0 5.5974 -4.6579 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 -0.9991 2.7132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -3.3560 1.3452 0.0000 O 0 0 -2.3155 -0.7475 0.0000 N 0 0 -3.3560 -1.3452 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9991 -2.7132 0.0000 O 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 2 0 18 20 1 0 20 8 1 0 20 11 2 0 M END > SAM001246741 > CC(=O)CCCCn1cnc2n(C)c(=O)n(C)c(=O)c12 > CPD000466379 > 65599 > NGP-104-03 > C13H18N4O3 > 278.3120 > 278.3120 > 278.1378 > Sequoia Research Products Ltd. > SRP01571l > NCP002249 > H02 > DMSO > 10.0 > mM > 50.0 > uL > 46386754 > 29-SEP-2011 > 0 > 7 > 3 > 3.3E-2 > 100.0 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466379 LOMIFYLLINE > 2 > 78.89 $$$$ 23 26 0 0 1 0 999 V2000 -3.6307 0.6000 0.0000 C 0 0 -2.5914 0.0000 0.0000 C 0 0 1 0 0 0 -2.5914 -1.4965 0.0000 C 0 0 -1.2957 -2.2629 0.0000 O 0 0 0.0000 -1.4965 0.0000 C 0 0 1.2957 -2.2629 0.0000 C 0 0 2.5914 -1.4965 0.0000 C 0 0 3.6338 -2.0910 0.0000 F 0 0 2.5914 0.0000 0.0000 C 0 0 1.2957 0.7482 0.0000 C 0 0 1.2957 2.2447 0.0000 C 0 0 2.3381 2.8392 0.0000 O 0 0 0.0000 3.0112 0.0000 C 0 0 -1.2957 2.2447 0.0000 C 0 0 -1.2957 0.7482 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 -0.0031 4.5117 0.0000 C 0 0 -1.0432 5.1102 0.0000 O 0 0 1.0351 5.1135 0.0000 O 0 0 1.2959 -3.7635 0.0000 C 0 0 2.3364 -4.3613 0.0000 N 0 0 -0.0890 -3.6985 0.0000 C 0 0 0.6624 -4.9967 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 2 1 0 15 16 1 0 16 5 1 0 16 10 2 0 13 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 20 1 0 M END > SAM001246742 > C[C@H]1COc2c(c(F)cc3c(=O)c(cn1c23)C(=O)O)C4(N)CC4 > CPD000466380 > 65957 > NGP-104-03 > C16H15FN2O4 > 318.3054 > 318.3054 > 318.1015 > Sequoia Research Products Ltd. > SRP010775p > NCP002249 > A03 > DMSO > 10.0 > mM > 50.0 > uL > 46386755 > 29-SEP-2011 > 3 > 6 > 2 > 2.7E-2 > 99.0 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466380 PAZUFLOXACIN > 4 > 94.55 $$$$ 14 14 0 0 1 0 999 V2000 4.9395 -1.3433 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 2 0 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 1 0 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 2 0 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 0 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 6 8 1 0 8 9 1 6 8 10 1 0 10 11 1 1 10 12 1 0 12 4 1 0 12 13 1 6 13 14 1 0 M END > SAM001246745 > OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO > CPD000466381 > 441314 > NGP-104-03 > C8H17NO5 > 207.2277 > 207.2277 > 207.1106 > Sequoia Research Products Ltd. > SRP06560m > NCP002249 > B03 > DMSO > 10.0 > mM > 50.0 > uL > 46386758 > 29-SEP-2011 > 5 > 6 > 2 > 4.0E0 > 100.0 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466381 MIGLITOL > 1 > 104.39 $$$$ 24 25 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2024 2.6932 0.0000 O 0 0 -6.4990 0.7409 0.0000 N 0 0 -7.8003 1.4887 0.0000 C 0 0 -7.8004 2.9887 0.0000 C 0 0 -9.0995 3.7387 0.0000 C 0 0 -10.3985 2.9886 0.0000 C 0 0 -10.3984 1.4886 0.0000 C 0 0 -9.0994 0.7387 0.0000 C 0 0 -9.1025 -0.7622 0.0000 C 0 0 -10.1426 -1.3607 0.0000 O 0 0 -8.0643 -1.3640 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.0432 -3.5994 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 18 20 1 0 6 21 1 0 21 22 2 0 22 3 1 0 22 23 1 0 23 24 1 0 M END > SAM001246737 > COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC > CPD000058373 > 5282230 > NGP-104-03 > C18H17NO5 > 327.3377 > 327.3377 > 327.1106 > Sequoia Research Products Ltd. > SRP02572t > NCP002249 > C03 > DMSO > 10.0 > mM > 50.0 > uL > 46386750 > 29-SEP-2011 > 2 > 6 > 6 > 1.1E-2 > 99.4 > SUPPLIER_QC_DATA > 15-NOV-2007 > 2.89 > CPD000058373 TRANILAST > 2 > 84.86 > -4.60 $$$$ 22 25 0 0 0 0 999 V2000 -3.7333 -7.2635 0.0000 C 0 0 -2.9326 -6.3697 0.0000 N 0 0 -3.3998 -4.9443 0.0000 C 0 0 -2.3990 -3.8270 0.0000 C 0 0 -0.9257 -4.1344 0.0000 N 0 0 -0.4638 -5.5604 0.0000 C 0 0 -1.4646 -6.6777 0.0000 C 0 0 0.0000 -2.9532 0.0000 C 0 0 1.3669 -3.2907 0.0000 N 0 0 2.5144 -2.3288 0.0000 C 0 0 3.8307 -3.0713 0.0000 C 0 0 5.1469 -2.3288 0.0000 C 0 0 5.1469 -0.8438 0.0000 C 0 0 3.8307 0.0000 0.0000 C 0 0 2.5144 -0.8438 0.0000 C 0 0 1.3669 0.0675 0.0000 N 0 0 0.0000 -0.2531 0.0000 C 0 0 -1.1813 0.7931 0.0000 S 0 0 -2.4638 0.0675 0.0000 C 0 0 -3.5457 0.5865 0.0000 C 0 0 -2.2275 -1.3838 0.0000 C 0 0 -0.7088 -1.6031 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 22 8 1 0 22 17 2 0 M END > SAM001246652 > CN1CCN(CC1)C2=Nc3ccccc3Nc4sc(C)cc24 > CPD000466345 > 4585 > NGP-104-03 > C17H20N4S > 312.4338 > 312.4338 > 312.1408 > Sequoia Research Products Ltd. > SRP01035o > NCP002249 > D03 > DMSO > 9.9 > mM > 50.0 > uL > 46386668 > 29-SEP-2011 > 1 > 4 > 1 > 8.3E-5 > 98.6 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466345 OLANZAPINE > 4 > 30.87 $$$$ 34 36 0 0 0 0 999 V2000 1.0531 -8.6175 0.0000 C 0 0 2.2459 -8.7488 0.0000 C 0 0 3.1332 -7.5416 0.0000 C 0 0 2.6747 -6.1134 0.0000 N 0 0 3.8912 -5.2578 0.0000 N 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -6.2352 0.8946 0.0000 Cl 0 0 -3.8967 0.7484 0.0000 C 0 0 5.1017 -6.1218 0.0000 C 0 0 6.2421 -5.7482 0.0000 O 0 0 4.6332 -7.5468 0.0000 N 0 0 5.5071 -8.7638 0.0000 C 0 0 4.8900 -10.1319 0.0000 C 0 0 5.7654 -11.3509 0.0000 O 0 0 5.1482 -12.7190 0.0000 C 0 0 6.0214 -13.9387 0.0000 C 0 0 5.4018 -15.3047 0.0000 C 0 0 3.9089 -15.4511 0.0000 C 0 0 3.0357 -14.2315 0.0000 C 0 0 3.6553 -12.8655 0.0000 C 0 0 9.0279 -5.8514 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 21 15 1 0 5 22 1 0 22 23 2 0 22 24 1 0 24 3 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 M END > SAM001246653 > CCc1nn(CCCN2CCN(CC2)c3cccc(Cl)c3)c(=O)n1CCOc4ccccc4.Cl > CPD000449297 > 54911 > NGP-104-03 > C25H32ClN5O2.HCl > 506.4772 > 470.0163 > 469.2244 > Sequoia Research Products Ltd. > SRP03327n > NCP002249 > E03 > DMSO > 10.0 > mM > 50.0 > uL > 46386669 > 29-SEP-2011 > 0 > 7 > 6 > 1.7E-5 > 99.6 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000449297 Nefazodone > 4 > 55.53 $$$$ 30 33 0 0 1 0 999 V2000 -2.3272 3.6028 0.0000 C 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.9086 1.5029 0.0000 N 0 0 -5.2400 0.8983 0.0000 C 0 0 -6.2469 2.0011 0.0000 C 0 0 2 0 0 0 -7.7508 1.9808 0.0000 C 0 0 -8.5086 3.2981 0.0000 C 0 0 -7.7649 4.5950 0.0000 C 0 0 -6.2452 4.6063 0.0000 N 0 0 -5.5032 3.2980 0.0000 C 0 0 2 0 0 0 -4.0428 2.9860 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 F 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 1.2964 2.9980 0.0000 C 0 0 0.5484 4.2069 0.0000 C 0 0 2.0484 4.2044 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 3.8942 -1.4964 0.0000 C 0 0 4.9326 -0.8949 0.0000 O 0 0 3.8963 -2.6964 0.0000 O 0 0 7.6929 0.8041 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 7 6 1 6 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 6 12 7 1 0 12 13 1 0 13 5 1 0 4 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 23 1 0 22 26 1 0 26 3 1 0 26 17 2 0 20 27 1 0 27 28 2 0 27 29 1 0 M END > SAM001246654 > COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc4c(=O)c(cn(C5CC5)c14)C(=O)O.Cl > CPD000469185 > 101526 > NGP-104-03 > C21H24FN3O4.HCl > 437.9000 > 401.4391 > 401.1750 > Sequoia Research Products Ltd. > SRP06644m > NCP002249 > F03 > DMSO > 10.0 > mM > 50.0 > uL > 46386670 > 29-SEP-2011 > 2 > 7 > 4 > 4.8E-4 > 99.7 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000469185 MOXIFLOXACIN HCl > 5 > 83.80 $$$$ 45 47 0 0 1 0 999 V2000 -1.5659 7.6621 0.0000 C 0 0 -2.6061 8.2604 0.0000 C 0 0 -2.6085 9.7605 0.0000 C 0 0 -1.5702 10.3621 0.0000 O 0 0 -3.9087 10.5084 0.0000 C 0 0 -5.2065 9.7563 0.0000 C 0 0 -5.2042 8.2563 0.0000 C 0 0 -3.9039 7.5083 0.0000 C 0 0 -3.9046 6.0075 0.0000 C 0 0 -2.8654 5.4073 0.0000 O 0 0 -5.2042 5.2568 0.0000 N 0 0 -5.2049 3.7560 0.0000 C 0 0 1 0 0 0 -6.5045 3.0053 0.0000 C 0 0 -6.5051 1.5045 0.0000 S 0 0 -7.8048 0.7539 0.0000 C 0 0 -7.8076 -0.7462 0.0000 C 0 0 -9.1080 -1.4938 0.0000 C 0 0 -10.4057 -0.7414 0.0000 C 0 0 -10.4029 0.7586 0.0000 C 0 0 -9.1025 1.5062 0.0000 C 0 0 -3.9067 3.0027 0.0000 C 0 0 2 0 0 0 -2.8664 3.6008 0.0000 O 0 0 -3.9091 1.5019 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 0 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1 0 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 1 0 0 0 -3.9122 -1.4966 0.0000 C 0 0 -4.9501 -0.8944 0.0000 O 0 0 -3.9158 -2.9974 0.0000 N 0 0 -5.2169 -3.7455 0.0000 C 0 0 -5.2199 -4.9454 0.0000 C 0 0 -6.2575 -4.3431 0.0000 C 0 0 -6.2549 -3.1432 0.0000 C 0 0 6.3928 4.9578 0.0000 C 0 0 6.3928 3.7578 0.0000 S 0 0 5.3534 3.1581 0.0000 O 0 0 7.4323 3.1581 0.0000 O 0 0 6.3928 2.5578 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 12 11 1 6 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 12 21 1 0 21 22 1 6 21 23 1 0 23 24 1 0 24 25 1 0 26 25 1 1 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 31 30 1 1 31 26 1 0 31 32 1 0 32 33 1 0 33 24 1 0 33 34 1 1 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 41 42 1 0 42 43 2 0 42 44 2 0 42 45 1 0 M END > SAM001246655 > Cc1c(O)cccc1C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C.CS(=O)(=O)O > CPD000469186 > 64142 > NGP-104-03 > C32H45N3O4S.CH4O3S > 663.8954 > 567.7897 > 567.3130 > Sequoia Research Products Ltd. > SRP03330n > NCP002249 > G03 > DMSO > 10.0 > mM > 50.0 > uL > 46386712 > 29-SEP-2011 > 4 > 7 > 6 > 8.7E-6 > 100.0 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000469186 NELFINAVIR MESYLATE > 4 > 101.90 $$$$ 31 31 0 0 1 0 999 V2000 -3.8729 7.2115 0.0000 C 0 0 -3.8775 6.0115 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 2 0 0 0 -1.5395 5.8509 0.0000 C 0 0 -2.5870 3.7544 0.0000 C 0 0 -3.6288 3.1588 0.0000 O 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 1 0 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 2 0 0 0 -3.6486 -1.3517 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2 0 0 0 3.6321 1.3486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2 0 0 0 1.2995 2.9981 0.0000 C 0 0 2.6003 3.7467 0.0000 C 0 0 2.6034 5.2475 0.0000 C 0 0 1 0 0 0 1.5652 5.8493 0.0000 O 0 0 3.9042 5.9961 0.0000 C 0 0 3.9073 7.4969 0.0000 C 0 0 1 0 0 0 2.8691 8.0987 0.0000 O 0 0 5.2082 8.2455 0.0000 C 0 0 5.2112 9.7463 0.0000 C 0 0 6.2513 10.3448 0.0000 O 0 0 4.1731 10.3481 0.0000 O 0 5 0.0000 0.7486 0.0000 C 0 0 1 0 0 0 9.0121 4.4980 0.0000 Na 0 3 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 2 0 5 7 1 0 8 7 1 6 8 9 1 0 9 10 1 0 10 11 1 1 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 1 16 18 1 0 18 19 1 1 19 20 1 0 20 21 1 0 21 22 1 1 21 23 1 0 23 24 1 0 24 25 1 1 24 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 18 30 1 0 30 8 1 0 30 13 1 6 M CHG 2 29 -1 31 1 M END > SAM001246656 > CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@@H]12.[Na+] > CPD000469187 > 54692 > NGP-104-03 > C23H35O7.Na+ > 446.5186 > 423.5288 > 423.2382 > Sequoia Research Products Ltd. > SRP02590p > NCP002249 > H03 > DMSO > 9.5 > mM > 50.0 > uL > 46386713 > 29-SEP-2011 > 3 > 7 > 6 > 1.9E-1 > 98.0 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000469187 PRAVASTATIN Sodium 81131-70-6 > 2 > 127.12 $$$$ 32 35 0 0 1 0 999 V2000 4.5782 3.2338 0.0000 C 0 0 4.7269 2.0431 0.0000 C 0 0 3.5700 1.1200 0.0000 C 0 0 1 0 0 0 2.4323 1.5015 0.0000 O 0 0 5.0300 0.6000 0.0000 C 0 0 5.9443 1.3772 0.0000 O 0 0 5.3000 -0.8800 0.0000 O 0 0 4.1200 -1.8700 0.0000 C 0 0 2.6700 -1.3500 0.0000 C 0 0 2.4000 0.1500 0.0000 C 0 0 0.9400 0.6600 0.0000 C 0 0 -0.2300 -0.3200 0.0000 C 0 0 -1.7200 -0.1000 0.0000 C 0 0 -2.5900 1.1700 0.0000 N 0 0 -4.1300 1.0600 0.0000 C 0 0 -4.9900 2.3300 0.0000 C 0 0 -6.5300 2.2200 0.0000 C 0 0 -7.2200 0.8400 0.0000 C 0 0 -8.4170 0.7547 0.0000 O 0 0 -6.3400 -0.4300 0.0000 C 0 0 -6.9951 -1.7801 0.0000 C 0 0 -8.4919 -1.8888 0.0000 N 0 0 -9.0157 -2.9685 0.0000 C 0 0 -9.1653 -0.8956 0.0000 C 0 0 -4.8000 -0.3300 0.0000 C 0 0 -3.9300 -1.5800 0.0000 C 0 0 -2.4000 -1.4500 0.0000 C 0 0 -1.2800 -2.5200 0.0000 C 0 0 0.0400 -1.8100 0.0000 N 0 0 1.4900 -2.3300 0.0000 C 0 0 1.6982 -3.5118 0.0000 O 0 0 8.6734 -0.7390 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 3 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 20 25 2 0 25 15 1 0 25 26 1 0 26 27 2 0 27 13 1 0 27 28 1 0 28 29 1 0 29 12 1 0 29 30 1 0 30 9 1 0 30 31 2 0 M END > SAM001246651 > CC[C@@]1(O)C(=O)OCc2c1cc3-c4nc5ccc(O)c(CN(C)C)c5cc4Cn3c2=O.Cl > CPD000466344 > 60699 > NGP-104-03 > C23H23N3O5.HCl > 457.9150 > 421.4541 > 421.1637 > Sequoia Research Products Ltd. > SRP02510t > NCP002249 > A04 > DMSO > 10.0 > mM > 50.0 > uL > 46386667 > 29-SEP-2011 > 2 > 8 > 2 > 5.0E-4 > 99.1 > SUPPLIER_QC_DATA > 15-NOV-2007 > 1.83 > CPD000466344 TOPOTECAN HCL > 5 > 104.89 > -2.70 $$$$ 12 12 0 0 1 0 999 V2000 1.7364 -4.5845 0.0000 C 0 0 1.0280 -3.6160 0.0000 C 0 0 1.6332 -2.2426 0.0000 C 0 0 2 0 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 3.1255 -2.0835 0.0000 C 0 0 3.8329 -3.0529 0.0000 O 0 0 3.6117 -0.9864 0.0000 N 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 8 9 2 0 3 10 1 0 10 11 2 0 10 12 1 0 M END > SAM001246539 > CC[C@H](N1CCCC1=O)C(=O)N > CPD000466303 > 5284583 > NGP-104-03 > C8H14N2O2 > 170.2122 > 170.2122 > 170.1055 > Sequoia Research Products Ltd. > SRP01381l > NCP002249 > B04 > DMSO > 10.1 > mM > 50.0 > uL > 46386557 > 29-SEP-2011 > 2 > 4 > 1 > 1.1E-1 > 99.8 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466303 LEVETIRACETAM > 1 > 63.40 $$$$ 15 15 0 0 1 0 999 V2000 -4.9364 4.9369 0.0000 C 0 0 -4.9300 3.7369 0.0000 C 0 0 -3.6267 2.9927 0.0000 C 0 0 -3.6187 1.4919 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 1 0 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 N 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 6.5896 1.8623 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 8 2 0 13 14 1 0 14 5 1 0 M END > SAM001246540 > CCCN[C@H]1CCc2nc(N)sc2C1.Cl > CPD000469142 > 9964861 > NGP-104-03 > C10H17N3S.HCl > 247.7870 > 211.3261 > 211.1143 > Sequoia Research Products Ltd. > SRP02587p > NCP002249 > C04 > DMSO > 10.0 > mM > 50.0 > uL > 46386558 > 29-SEP-2011 > 3 > 3 > 2 > 2.6E0 > 99.0 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000469142 PRAMIPEXOLE HCl > 2 > 50.94 $$$$ 30 34 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9122 -1.4966 0.0000 C 0 0 -5.2109 -0.7445 0.0000 C 0 0 -6.5121 -1.4924 0.0000 N 0 0 -7.8113 -0.7426 0.0000 C 0 0 -9.1103 -1.4927 0.0000 C 0 0 -9.1101 -2.9927 0.0000 C 0 0 -7.8110 -3.7426 0.0000 C 0 0 -6.5121 -2.9924 0.0000 C 0 0 -10.4097 -3.7432 0.0000 C 0 0 -10.5487 -5.2262 0.0000 N 0 0 -11.9902 -5.5303 0.0000 O 0 0 -12.7501 -4.2447 0.0000 C 0 0 -14.2262 -3.9568 0.0000 C 0 0 -14.6984 -2.5123 0.0000 C 0 0 -15.8732 -2.2675 0.0000 F 0 0 -13.7050 -1.3950 0.0000 C 0 0 -12.2152 -1.6951 0.0000 C 0 0 -11.7566 -3.1275 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 2 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 28 29 1 0 29 30 2 0 30 21 1 0 30 24 1 0 M END > SAM001246595 > Cc1nc2CCCCn2c(=O)c1CCN3CCC(CC3)c4noc5cc(F)ccc45 > CPD000466323 > 5073 > NGP-104-03 > C23H27FN4O2 > 410.4930 > 410.4930 > 410.2118 > Sequoia Research Products Ltd. > SRP01295r > NCP002249 > D04 > DMSO > 10.0 > mM > 50.0 > uL > 46386613 > 29-SEP-2011 > 0 > 6 > 3 > 1.8E-4 > 99.6 > SUPPLIER_QC_DATA > 15-NOV-2007 > 3.27 > CPD000466323 RISPERIDONE > 5 > 64.16 > -3.36 $$$$ 26 27 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 O 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8007 1.4864 0.0000 C 0 0 -9.0971 0.7319 0.0000 C 0 0 -9.0919 -0.7681 0.0000 C 0 0 -10.3875 -1.5257 0.0000 C 0 0 -10.3802 -3.0265 0.0000 C 0 0 3 0 0 0 -9.1607 -3.8779 0.0000 S 0 0 -9.6143 -5.3077 0.0000 C 0 0 -8.9023 -6.2736 0.0000 O 0 0 -11.1143 -5.3181 0.0000 N 0 0 -11.5877 -3.8947 0.0000 C 0 0 -12.7293 -3.5251 0.0000 O 0 0 -7.7903 -1.5136 0.0000 C 0 0 -6.4939 -0.7591 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 5.0973 -2.5078 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 14 1 4 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 15 1 0 20 21 2 0 13 22 1 0 22 23 2 0 23 10 1 0 6 24 1 0 24 25 2 0 25 3 1 0 M END > SAM001246600 > CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cl > CPD000469167 > 60560 > NGP-104-03 > C19H20N2O3S.HCl > 392.9015 > 356.4406 > 356.1194 > Sequoia Research Products Ltd. > SRP02425p > NCP002249 > E04 > DMSO > 10.0 > mM > 50.0 > uL > 46386618 > 29-SEP-2011 > 1 > 5 > 4 > 6.5E-5 > 99.5 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000469167 PIOGLITAZONE HCl 112529-15-4 > 3 > 68.29 $$$$ 25 24 0 0 1 0 999 V2000 -1.7962 0.1547 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 -0.7644 -1.6329 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 C 0 0 2 0 0 0 -0.0032 2.3561 0.0000 C 0 0 1.0349 2.9580 0.0000 O 0 0 -1.3041 3.1045 0.0000 N 0 0 -1.3073 4.6054 0.0000 C 0 0 -2.6082 5.3538 0.0000 C 0 0 -3.9073 4.6023 0.0000 C 0 0 -5.2082 5.3507 0.0000 C 0 0 -6.5073 4.5992 0.0000 C 0 0 -7.8082 5.3476 0.0000 C 0 0 -9.1073 4.5961 0.0000 S 0 0 -10.4081 5.3445 0.0000 C 0 0 -11.7072 4.5930 0.0000 C 0 0 2 0 0 0 -11.7058 3.3930 0.0000 N 0 0 -13.0081 5.3414 0.0000 C 0 0 -14.0468 4.7405 0.0000 O 0 0 -13.0095 6.5414 0.0000 O 0 0 -0.0105 5.3608 0.0000 C 0 0 -0.0144 6.5608 0.0000 O 0 0 1.0309 4.7645 0.0000 O 0 5 3.7951 6.9540 0.0000 Na 0 3 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 2 1 0 5 6 1 1 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 6 17 19 1 0 19 20 2 0 19 21 1 0 9 22 1 0 22 23 2 0 22 24 1 0 M CHG 2 24 -1 25 1 M END > SAM001246552 > CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)/C(=O)[O-].[Na+] > CPD000469147 > 6917946 > NGP-104-03 > C16H25N2O5S.Na+ > 380.4362 > 357.4464 > 357.1484 > Sequoia Research Products Ltd. > SRP035055c > NCP002249 > F04 > DMSO > 10.0 > mM > 50.0 > uL > 46386570 > 29-SEP-2011 > 4 > 7 > 6 > 9.4E-2 > 98.8 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000469147 CILASTATIN Na > 1 > 132.55 $$$$ 35 37 0 0 0 0 999 V2000 -3.8260 11.7176 0.0000 C 0 0 -3.8355 10.5176 0.0000 C 0 0 2 0 0 0 -2.5425 9.7573 0.0000 C 0 0 -2.5544 8.2574 0.0000 C 0 0 -3.8593 7.5176 0.0000 N 0 0 -5.1524 8.2780 0.0000 C 0 0 2 0 0 0 -5.1405 9.7779 0.0000 C 0 0 -6.4565 7.5352 0.0000 C 0 0 -6.4644 6.3353 0.0000 O 0 0 -7.4920 8.1417 0.0000 O 0 0 -3.8683 6.0168 0.0000 C 0 0 -4.9112 5.4233 0.0000 O 0 0 -2.5734 5.2579 0.0000 C 0 0 2 0 0 0 -1.2675 5.9975 0.0000 C 0 0 0.0265 5.2372 0.0000 C 0 0 1.3324 5.9768 0.0000 C 0 0 2.6264 5.2164 0.0000 N 0 0 3.9323 5.9561 0.0000 C 0 0 4.9669 5.3481 0.0000 N 0 0 3.9419 7.1560 0.0000 N 0 0 -2.5824 3.7570 0.0000 N 0 0 -1.2876 2.9981 0.0000 S 0 0 -1.2799 4.1981 0.0000 O 0 0 -0.2446 3.5916 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3 0 0 0 3.6321 -1.3486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 6 8 1 1 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 3 18 19 1 0 18 20 1 0 13 21 1 0 21 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 4 31 33 1 0 33 34 1 0 34 35 1 0 35 25 1 0 35 29 2 0 M END > SAM001246661 > C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2cccc3CC(C)CNc23 > CPD000466348 > 92722 > NGP-104-03 > C23H36N6O5S > 508.6382 > 508.6382 > 508.2467 > Sequoia Research Products Ltd. > SRP07170a > NCP002249 > G04 > DMSO > 10.1 > mM > 50.0 > uL > 46386718 > 29-SEP-2011 > 7 > 11 > 5 > 1.4E-5 > 99.4 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466348 ARGATROBAN > 3 > 180.21 $$$$ 22 24 0 0 0 0 999 V2000 1.8365 -3.7777 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 4.2010 -3.2956 0.0000 O 0 0 4.9531 -1.9978 0.0000 N 0 0 3.9511 -0.8815 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -2.5996 2.7004 0.0000 O 0 0 -3.6378 0.9001 0.0000 O 0 0 -3.6383 2.0999 0.0000 N 0 0 4.2567 0.5878 0.0000 C 0 0 3.2235 1.6679 0.0000 C 0 0 3.6446 3.1076 0.0000 C 0 0 5.1019 3.4627 0.0000 C 0 0 6.1382 2.3782 0.0000 C 0 0 5.7171 0.9385 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 5 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > SAM001246603 > Cc1onc(c1c2ccc(cc2)S(=O)(=O)N)c3ccccc3 > CPD000466327 > 119607 > NGP-104-03 > C16H14N2O3S > 314.3596 > 314.3596 > 314.0725 > Sequoia Research Products Ltd. > SRP00825v > NCP002249 > H04 > DMSO > 10.0 > mM > 50.0 > uL > 46386621 > 29-SEP-2011 > 2 > 5 > 3 > 2.4E-4 > 99.5 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466327 VALDECOXIB > 3 > 86.19 $$$$ 29 32 0 0 0 0 999 V2000 -7.4791 12.6443 0.0000 C 0 0 -6.4453 12.0350 0.0000 O 0 0 -5.1384 12.7729 0.0000 C 0 0 -5.1271 14.2729 0.0000 C 0 0 -3.8225 15.0131 0.0000 C 0 0 -2.5291 14.2534 0.0000 C 0 0 -2.5404 12.7534 0.0000 C 0 0 -3.8450 12.0131 0.0000 C 0 0 -3.8539 10.5124 0.0000 N 0 0 -5.1574 9.7701 0.0000 C 0 0 -5.1663 8.2701 0.0000 C 0 0 -3.8717 7.5123 0.0000 N 0 0 -3.8775 6.0115 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 3 0 0 0 -1.5395 5.8509 0.0000 O 0 0 -2.5870 3.7544 0.0000 C 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -2.5682 8.2547 0.0000 C 0 0 -2.5593 9.7547 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 4 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 18 1 0 27 22 1 0 12 28 1 0 28 29 1 0 29 9 1 0 M END > SAM001246658 > COc1ccccc1N2CCN(CC(O)COc3cccc4ccccc34)CC2 > CPD000466346 > 4418 > NGP-104-03 > C24H28N2O3 > 392.4996 > 392.4996 > 392.2099 > Sequoia Research Products Ltd. > SRP00825n > NCP002249 > A05 > DMSO > 10.0 > mM > 50.0 > uL > 46386715 > 29-SEP-2011 > 1 > 5 > 5 > 5.4E-6 > 99.4 > SUPPLIER_QC_DATA > 15-NOV-2007 > 3.65 > CPD000466346 NAFTOPIDIL > 4 > 45.17 > -3.74 $$$$ 29 31 0 0 0 0 999 V2000 -7.8056 4.9531 0.0000 C 0 0 -7.8065 3.7531 0.0000 O 0 0 -6.5078 3.0010 0.0000 C 0 0 -5.2092 3.7519 0.0000 C 0 0 -3.9097 3.0028 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -5.2071 0.7519 0.0000 C 0 0 -6.5067 1.5010 0.0000 C 0 0 -7.8044 0.7470 0.0000 O 0 0 -7.8018 -0.4530 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2995 -2.9981 0.0000 O 0 0 2.3396 -3.5967 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8942 -1.4964 0.0000 O 0 0 4.9326 -0.8949 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.8911 1.5017 0.0000 O 0 0 3.8894 2.7017 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2995 2.9981 0.0000 O 0 0 2.3396 3.5967 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 1 0 20 21 1 0 19 22 2 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 25 28 2 0 28 15 1 0 28 29 1 0 29 11 1 0 M END > SAM001246662 > COc1ccc(cc1OC)c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2 > CPD000156231 > 72344 > NGP-104-03 > C21H22O8 > 402.4022 > 402.4022 > 402.1314 > Sequoia Research Products Ltd. > SRP05400n > NCP002249 > B05 > DMSO > 10.0 > mM > 50.0 > uL > 46386719 > 29-SEP-2011 > 0 > 8 > 7 > 2.4E-2 > 98.3 > SUPPLIER_QC_DATA > 15-NOV-2007 > 2.62 > CPD000156231 Nobiletin 478-01-3 > 3 > 85.59 > -4.63 $$$$ 27 30 0 0 1 0 999 V2000 5.6343 6.8943 0.0000 C 0 0 4.5964 6.2919 0.0000 C 0 0 3.5560 6.8899 0.0000 C 0 0 4.5939 7.4919 0.0000 C 0 0 4.5988 4.7911 0.0000 N 0 0 3.3007 4.0378 0.0000 C 0 0 2.2604 4.6358 0.0000 O 0 0 3.3032 2.5367 0.0000 C 0 0 1 0 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 1 0 0 0 0.8030 -0.3650 0.0000 C 0 0 2 0 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 1 0 0 0 -2.9382 -2.5732 0.0000 N 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 1 0 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 1 0 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2 0 0 0 2.0413 2.9885 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 8 6 1 1 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 6 13 14 1 0 15 14 1 1 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 15 1 0 21 22 1 1 21 23 1 0 23 12 1 0 23 24 1 1 24 25 1 0 25 26 1 0 26 8 1 0 26 11 1 0 26 27 1 1 M END > SAM001246541 > CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C > CPD000466304 > 57363 > NGP-104-03 > C23H36N2O2 > 372.5532 > 372.5532 > 372.2776 > Sequoia Research Products Ltd. > SRP00500f > NCP002249 > C05 > DMSO > 10.0 > mM > 50.0 > uL > 46386559 > 29-SEP-2011 > 2 > 4 > 2 > 6.2E-5 > 99.5 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466304 FINASTERIDE 98319-26-7 > 4 > 58.20 $$$$ 33 34 0 0 0 0 999 V2000 5.3028 -4.5970 0.0000 C 0 0 4.1277 -4.3539 0.0000 N 0 0 3.3299 -5.2503 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 N 0 0 4.0896 0.0290 0.0000 C 0 0 4.9234 1.2700 0.0000 C 0 0 6.4199 1.1671 0.0000 C 0 0 7.0791 -0.1803 0.0000 C 0 0 8.2762 -0.2625 0.0000 C 0 0 6.2418 -1.4248 0.0000 C 0 0 4.7453 -1.3220 0.0000 C 0 0 14.9762 -0.4059 0.0000 O 0 0 14.9762 -1.6059 0.0000 C 0 0 3 0 0 0 13.6763 -2.3559 0.0000 C 0 0 3 0 0 0 13.6763 -3.5559 0.0000 O 0 0 12.3763 -1.6059 0.0000 C 0 0 11.3368 -2.2055 0.0000 O 0 0 12.3763 -0.4059 0.0000 O 0 0 16.2762 -2.3559 0.0000 C 0 0 17.3157 -1.7562 0.0000 O 0 0 16.2762 -3.5559 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 7 1 0 16 10 1 0 8 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 25 24 1 4 25 26 1 0 26 27 1 4 26 28 1 0 28 29 2 0 28 30 1 0 25 31 1 0 31 32 2 0 31 33 1 0 M END > SAM001246549 > CN(C)C(=O)Cc1c(nc2ccc(C)cn12)c3ccc(C)cc3.OC(C(O)C(=O)O)C(=O)O > CPD000469145 > 18004026 > NGP-104-03 > C19H21N3O.0.5C4H6O6 > 382.4407 > 307.3965 > 307.1684 > Sequoia Research Products Ltd. > SRP01500z > NCP002249 > D05 > DMSO > 10.0 > mM > 50.0 > uL > 46386567 > 29-SEP-2011 > 0 > 4 > 3 > 2.8E-4 > 99.9 > SUPPLIER_QC_DATA > 15-NOV-2007 > 3.15 > CPD000469145 ZOLPIDEM TARTRATE > 3 > 37.61 > -3.97 $$$$ 20 23 0 0 0 0 999 V2000 4.2891 2.2880 0.0000 C 0 0 4.0135 1.1200 0.0000 C 0 0 5.1180 0.0933 0.0000 C 0 0 4.7913 -1.3067 0.0000 C 0 0 3.3446 -1.7734 0.0000 N 0 0 2.2245 -0.7311 0.0000 C 0 0 0.8711 -1.3689 0.0000 N 0 0 0.8607 -2.8697 0.0000 C 0 0 0.0275 -4.0256 0.0000 C 0 0 1.5239 -4.1290 0.0000 C 0 0 -0.4667 -0.7156 0.0000 C 0 0 -1.5712 -1.7423 0.0000 N 0 0 -3.0179 -1.2445 0.0000 C 0 0 -3.3290 0.1556 0.0000 C 0 0 -2.2245 1.1978 0.0000 C 0 0 -0.7934 0.7623 0.0000 C 0 0 0.1244 1.9290 0.0000 C 0 0 -0.3998 3.0084 0.0000 O 0 0 1.6490 1.9290 0.0000 N 0 0 2.5823 0.7000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 8 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 2 1 0 20 6 2 0 M END > SAM001246551 > Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12 > CPD000048458 > 4463 > NGP-104-03 > C15H14N4O > 266.3032 > 266.3032 > 266.1167 > Sequoia Research Products Ltd. > SRP03408n > NCP002249 > E05 > DMSO > 10.0 > mM > 50.0 > uL > 46386569 > 29-SEP-2011 > 1 > 5 > 1 > 2.1E-3 > 98.9 > SUPPLIER_QC_DATA > 15-NOV-2007 > 1.74 > CPD000048458 Viramune > 4 > 58.12 > -3.40 $$$$ 22 24 0 0 1 0 999 V2000 2.3033 2.3928 0.0000 C 0 0 2.2973 1.1928 0.0000 C 0 0 3.3145 0.5562 0.0000 C 0 0 2.1205 -0.2651 0.0000 O 0 0 0.6627 -0.5522 0.0000 C 0 0 2 0 0 0 0.0000 -1.8555 0.0000 C 0 0 -1.6125 -1.8776 0.0000 O 0 0 -2.3414 -0.5743 0.0000 C 0 0 1 0 0 0 -3.1993 -1.8026 0.0000 C 0 0 -2.5629 -3.1618 0.0000 O 0 0 -3.4209 -4.3931 0.0000 S 0 0 -2.9121 -5.4799 0.0000 O 0 0 -4.6166 -4.2909 0.0000 O 0 0 -4.1075 -5.3773 0.0000 N 0 0 -3.8214 -0.2430 0.0000 O 0 0 -3.9539 1.2370 0.0000 C 0 0 -3.9151 2.4364 0.0000 C 0 0 -4.9949 0.6400 0.0000 C 0 0 -2.5402 1.8334 0.0000 O 0 0 -1.5683 0.7068 0.0000 C 0 0 1 0 0 0 0.0000 0.7068 0.0000 C 0 0 2 0 0 0 0.9498 1.8334 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 8 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 20 19 1 1 20 8 1 0 20 21 1 0 21 5 1 0 21 22 1 6 22 2 1 0 M END > SAM001246601 > CC1(C)O[C@@H]2CO[C@@]3(COS(=O)(=O)N)OC(C)(C)O[C@H]3[C@@H]2O1 > CPD000466325 > 5284627 > NGP-104-03 > C12H21NO8S > 339.3619 > 339.3619 > 339.0987 > Sequoia Research Products Ltd. > SRP02505t > NCP002249 > F05 > DMSO > 10.0 > mM > 50.0 > uL > 46386619 > 29-SEP-2011 > 2 > 9 > 2 > 9.5E-5 > 98.8 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466325 TOPIRAMATE 97240-79-4 > 3 > 115.54 $$$$ 25 27 0 0 1 0 999 V2000 2.6011 -2.6987 0.0000 C 0 0 2.5998 -1.4987 0.0000 C 0 0 1 0 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.5000 0.0000 F 0 0 3.8990 -0.7473 0.0000 C 0 0 2 0 0 0 2.8593 -0.1482 0.0000 O 0 0 5.1998 -1.4960 0.0000 C 0 0 6.4990 -0.7446 0.0000 N 0 0 7.8521 -1.3619 0.0000 C 0 0 8.8527 -0.2444 0.0000 N 0 0 8.0991 1.0526 0.0000 C 0 0 6.6328 0.7366 0.0000 N 0 0 3.8975 0.7534 0.0000 C 0 0 5.1957 1.5048 0.0000 C 0 0 5.1942 3.0048 0.0000 C 0 0 3.8944 3.7534 0.0000 C 0 0 3.8931 4.9534 0.0000 F 0 0 2.5961 3.0021 0.0000 C 0 0 2.5977 1.5021 0.0000 C 0 0 1.7322 1.0012 0.0000 F 0 0 2 1 1 1 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 2 10 1 0 10 11 1 6 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 13 1 0 10 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 24 25 1 0 M END > SAM001246664 > C[C@@H](c1ncncc1F)[C@](O)(Cn2cncn2)c3ccc(F)cc3F > CPD000466350 > 71616 > NGP-104-03 > C16H14F3N5O > 349.3162 > 349.3162 > 349.1150 > Sequoia Research Products Ltd. > SRP01070v > NCP002249 > G05 > DMSO > 9.9 > mM > 50.0 > uL > 46386721 > 29-SEP-2011 > 1 > 6 > 2 > 1.1E-4 > 99.6 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466350 VORICONAZOLE > 3 > 76.72 $$$$ 26 27 0 0 0 0 999 V2000 -1.2719 -6.9845 0.0000 O 0 0 -0.8464 -5.8625 0.0000 C 0 0 -1.7951 -4.7006 0.0000 C 0 0 -1.2633 -3.2980 0.0000 C 0 0 0.2177 -3.0571 0.0000 C 0 0 1.1660 -4.2192 0.0000 C 0 0 0.6342 -5.6218 0.0000 C 0 0 0.7442 -1.6517 0.0000 C 0 0 3 0 0 0 2.2325 -1.4158 0.0000 C 0 0 2.9404 0.0000 0.0000 N 0 0 2.2507 1.3976 0.0000 C 0 0 0.7805 1.6880 0.0000 C 0 0 0.0000 0.7623 0.0000 C 0 0 -1.4884 1.5247 0.0000 C 0 0 -1.5141 2.7244 0.0000 Cl 0 0 -2.8315 0.7623 0.0000 C 0 0 -3.8685 1.3662 0.0000 O 0 0 -2.8315 -0.7623 0.0000 C 0 0 -3.8685 -1.3662 0.0000 O 0 0 -1.4884 -1.5247 0.0000 C 0 0 0.0000 -0.7623 0.0000 C 0 0 6.7404 -0.9203 0.0000 C 0 0 6.7404 -2.1203 0.0000 S 0 0 5.7010 -2.7200 0.0000 O 0 0 7.7798 -2.7200 0.0000 O 0 0 6.7404 -3.3203 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 4 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 8 1 0 21 13 1 0 22 23 1 0 23 24 2 0 23 25 2 0 23 26 1 0 M END > SAM001246665 > Oc1ccc(cc1)C2CNCCc3c(Cl)c(O)c(O)cc23.CS(=O)(=O)O > CPD000469190 > 49659 > NGP-104-03 > C16H16ClNO3.CH4O3S > 401.8676 > 305.7619 > 305.0818 > Sequoia Research Products Ltd. > SRP00426r > NCP002249 > H05 > DMSO > 10.0 > mM > 50.0 > uL > 46386722 > 29-SEP-2011 > 4 > 4 > 1 > 1.3E-1 > 99.6 > SUPPLIER_QC_DATA > 15-NOV-2007 > 2.38 > CPD000469190 FENOLDOPAM MESYLATE > 3 > 72.72 > -3.04 $$$$ 33 34 0 0 0 0 999 V2000 2.8509 -5.8560 0.0000 C 0 0 3.8912 -5.2578 0.0000 N 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 3 0 0 0 -4.0317 -0.7359 0.0000 S 0 0 -5.4979 -1.0529 0.0000 C 0 0 -5.9821 -2.1508 0.0000 O 0 0 -6.2524 0.2436 0.0000 N 0 0 -5.2526 1.3618 0.0000 C 0 0 -5.4992 2.5362 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1895 -7.5109 0.0000 C 0 0 6.4885 -8.2610 0.0000 C 0 0 7.7875 -7.5110 0.0000 C 0 0 7.7876 -6.0110 0.0000 C 0 0 6.4885 -5.2610 0.0000 N 0 0 11.5876 -1.1402 0.0000 O 0 0 11.5876 -2.3402 0.0000 C 0 0 10.5481 -2.9399 0.0000 O 0 0 12.8875 -3.0902 0.0000 C 0 0 14.1875 -2.3402 0.0000 C 0 0 14.1890 -0.8394 0.0000 C 0 0 15.2284 -0.2397 0.0000 O 0 0 13.1501 -0.2387 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 10 1 4 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 11 1 0 16 17 2 0 9 18 1 0 18 19 2 0 19 6 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 31 33 1 0 M END > SAM001246610 > CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c3ccccn3.OC(=O)/C=C\C(=O)O > CPD000471612 > 5281055 > NGP-104-03 > C18H19N3O3S.C4H4O4 > 473.5003 > 357.4283 > 357.1147 > Sequoia Research Products Ltd. > SRP01315r > NCP002249 > A06 > DMSO > 10.0 > mM > 50.0 > uL > 46386628 > 29-SEP-2011 > 1 > 6 > 3 > 1.0E-4 > 99.6 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000471612 ROSIGLITAZONE MALEATE > 3 > 71.53 $$$$ 30 31 0 0 1 0 999 V2000 -4.0298 -3.7073 0.0000 C 0 0 -3.2314 -2.8114 0.0000 N 0 0 -3.6083 -1.6722 0.0000 C 0 0 -1.7616 -3.1150 0.0000 C 0 0 -0.7630 -1.9946 0.0000 C 0 0 0.7068 -2.2982 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 1 0 0 0 2.5889 0.0182 0.0000 O 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -3.6202 1.4892 0.0000 C 0 0 -4.6635 2.0821 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 3.1754 -1.4819 0.0000 C 0 0 3.6689 -2.8984 0.0000 C 0 0 5.1424 -3.1793 0.0000 C 0 0 6.1224 -2.0437 0.0000 C 0 0 7.3011 -2.2684 0.0000 F 0 0 5.6289 -0.6272 0.0000 C 0 0 4.1554 -0.3463 0.0000 C 0 0 11.3966 0.7245 0.0000 O 0 0 11.3966 -0.4755 0.0000 C 0 0 10.3571 -1.0752 0.0000 O 0 0 12.6965 -1.2255 0.0000 C 0 0 13.7360 -0.6259 0.0000 O 0 0 12.6965 -2.4255 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 7 6 1 6 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 3 0 12 15 2 0 15 16 1 0 16 17 2 0 17 10 1 0 17 7 1 0 7 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 2 0 28 30 1 0 M END > SAM001246668 > CN(C)CCC[C@]1(OCc2cc(C#N)ccc21)c3ccc(F)cc3.OC(=O)C(=O)O > CPD000469191 > 146571 > NGP-104-03 > C20H21FN2O.C2H2O4 > 414.4341 > 324.3992 > 324.1637 > Sequoia Research Products Ltd. > SRP01460e > NCP002249 > B06 > DMSO > 10.0 > mM > 50.0 > uL > 46386725 > 29-SEP-2011 > 0 > 3 > 3 > 2.5E-2 > 99.4 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000469191 ESCITALOPRAM OXALATE > 3 > 36.26 $$$$ 23 24 0 0 0 0 999 V2000 1.5020 -3.0100 0.0000 C 0 0 1.5000 -1.8100 0.0000 C 0 0 3 0 0 0 2.8300 -1.0300 0.0000 C 0 0 4.1600 -1.8100 0.0000 C 0 0 5.5000 -1.0300 0.0000 C 0 0 5.5000 0.5000 0.0000 C 0 0 2 0 0 0 6.5386 1.1011 0.0000 O 0 0 4.1600 1.2700 0.0000 C 0 0 2.8300 0.5000 0.0000 C 0 0 1.5000 1.2700 0.0000 C 0 0 0.1600 0.5000 0.0000 C 0 0 -1.1400 1.2700 0.0000 C 0 0 -2.4800 0.5000 0.0000 C 0 0 -3.8100 1.2700 0.0000 C 0 0 -5.1500 0.5000 0.0000 C 0 0 -6.1886 1.1011 0.0000 O 0 0 -5.1500 -1.0300 0.0000 C 0 0 -3.8100 -1.8100 0.0000 C 0 0 -3.8080 -3.0100 0.0000 O 0 0 -2.4800 -1.0300 0.0000 C 0 0 -1.1400 -1.8100 0.0000 C 0 0 -1.1320 -3.0100 0.0000 O 0 0 0.1600 -1.0300 0.0000 O 0 0 2 1 1 4 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 13 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 2 1 0 M END > SAM001246609 > CC1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1 > CPD000058866 > 216284 > NGP-104-03 > C18H26O5 > 322.4030 > 322.4030 > 322.1780 > Sequoia Research Products Ltd. > SRP00600z > NCP002249 > C06 > DMSO > 10.0 > mM > 50.0 > uL > 46386627 > 29-SEP-2011 > 3 > 5 > 0 > 2.3E-3 > 99.1 > SUPPLIER_QC_DATA > 15-NOV-2007 > 3.23 > CPD000058866 ZERANOL > 2 > 86.99 > -3.28 $$$$ 31 32 0 0 1 0 999 V2000 14.9749 1.0416 0.0000 C 0 0 14.7321 -0.1336 0.0000 C 0 0 15.6287 -0.9312 0.0000 C 0 0 13.3077 -0.6064 0.0000 O 0 0 13.0040 -2.0761 0.0000 C 0 0 13.9006 -2.8737 0.0000 O 0 0 11.5796 -2.5489 0.0000 C 0 0 11.2759 -4.0187 0.0000 C 0 0 9.8515 -4.4915 0.0000 C 0 0 9.5478 -5.9613 0.0000 C 0 0 8.1234 -6.4341 0.0000 C 0 0 7.0011 -5.4376 0.0000 C 0 0 5.5792 -5.9096 0.0000 C 0 0 1 0 0 0 4.3516 -5.0476 0.0000 C 0 0 1 0 0 0 4.3323 -3.8478 0.0000 O 0 0 3.1525 -5.9487 0.0000 C 0 0 3.6389 -7.3677 0.0000 C 0 0 1 0 0 0 2.9552 -8.3538 0.0000 O 0 0 5.1256 -7.3260 0.0000 C 0 0 2 0 0 0 6.0248 -8.5277 0.0000 C 0 0 5.4345 -9.9076 0.0000 C 0 0 6.3337 -11.1092 0.0000 C 0 0 1 0 0 0 7.5252 -10.9667 0.0000 O 0 0 5.7435 -12.4891 0.0000 C 0 0 6.6426 -13.6908 0.0000 C 0 0 6.0524 -15.0707 0.0000 C 0 0 6.9493 -16.2730 0.0000 C 0 0 6.3566 -17.6509 0.0000 C 0 0 4.8669 -17.8266 0.0000 C 0 0 3.9700 -16.6243 0.0000 C 0 0 4.5627 -15.2463 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 12 1 6 13 14 1 0 14 15 1 6 14 16 1 0 16 17 1 0 17 18 1 6 17 19 1 0 19 13 1 0 19 20 1 1 20 21 1 0 21 22 1 0 22 23 1 1 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 M END > SAM001246671 > CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc2ccccc2 > CPD000466354 > 5311221 > NGP-104-03 > C26H40O5 > 432.6030 > 432.6030 > 432.2875 > Sequoia Research Products Ltd. > SRP01328l > NCP002249 > D06 > DMSO > 10.3 > mM > 50.0 > uL > 46386728 > 29-SEP-2011 > 3 > 5 > 7 > 3.0E-5 > 99.2 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466354 LATANOPROST > 2 > 86.99 $$$$ 17 19 0 0 1 0 999 V2000 6.1003 -4.6309 0.0000 O 0 0 5.0501 -5.2115 0.0000 C 0 0 3.7662 -4.4393 0.0000 C 0 0 2 0 0 0 2.3840 -5.0218 0.0000 C 0 0 1.4028 -3.8873 0.0000 C 0 0 2.1852 -2.6281 0.0000 C 0 0 1 0 0 0 3.6393 -2.9446 0.0000 O 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 O 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 6 8 1 6 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 11 1 0 M END > SAM001246673 > OC[C@@H]1CC[C@@H](O1)n2cnc3c(O)ncnc23 > CPD000058576 > 50599 > NGP-104-03 > C10H12N4O3 > 236.2310 > 236.2310 > 236.0909 > Sequoia Research Products Ltd. > SRP02715d > NCP002249 > E06 > DMSO > 10.1 > mM > 50.0 > uL > 46386730 > 29-SEP-2011 > 2 > 7 > 2 > 3.8E-2 > 99.4 > SUPPLIER_QC_DATA > 15-NOV-2007 > -0.89 > CPD000058576 2',3'-DIDEOXYINOSINE > 3 > 93.29 > -1.37 $$$$ 21 22 0 0 1 0 999 V2000 -2.3272 3.6028 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 1 0 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 1 0 0 0 -1.2919 -2.9980 0.0000 C 0 0 0.0099 -3.7437 0.0000 C 0 0 0.0151 -5.2437 0.0000 C 0 0 -1.2813 -5.9982 0.0000 C 0 0 -1.2770 -7.1982 0.0000 Cl 0 0 -2.5829 -5.2528 0.0000 C 0 0 -3.6200 -5.8564 0.0000 Cl 0 0 -2.5882 -3.7528 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 5.0929 -1.8723 0.0000 Cl 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 14 7 1 0 6 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 3 1 0 20 15 1 0 M END > SAM001246666 > CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13.Cl > CPD000466298 > 63009 > NGP-104-03 > C17H17Cl2N.HCl > 342.6966 > 306.2357 > 305.0738 > Sequoia Research Products Ltd. > SRP01325s > NCP002249 > F06 > DMSO > 10.0 > mM > 50.0 > uL > 46386723 > 29-SEP-2011 > 1 > 1 > 2 > 5.7E-3 > 100.0 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466298 Sertraline > 3 > 12.03 $$$$ 30 33 0 0 1 0 999 V2000 3.3596 -2.8685 0.0000 C 0 0 2.1845 -2.6257 0.0000 C 0 0 2 0 0 0 1.1869 -3.7470 0.0000 C 0 0 1.6583 -5.1719 0.0000 C 0 0 0.6608 -6.2932 0.0000 C 0 0 1 0 0 0 -0.5144 -6.0504 0.0000 O 0 0 1.1322 -7.7181 0.0000 C 0 0 0.8024 -9.1009 0.0000 C 0 0 2.2255 -8.6267 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 1 0 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1 0 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9971 3.0138 0.0000 C 0 0 -2.2935 3.7700 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -3.5855 6.0232 0.0000 C 0 0 -3.5828 7.5232 0.0000 C 0 0 1 0 0 0 -4.6210 8.1250 0.0000 O 0 0 -2.2825 8.2709 0.0000 C 0 0 -0.9848 7.5185 0.0000 C 0 0 2 0 0 0 0.0555 8.1167 0.0000 O 0 0 -0.9874 6.0185 0.0000 C 0 0 0.0507 5.4167 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 2 0 0 0 0.4258 -1.9400 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 6 5 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 2 10 1 0 10 11 1 6 11 12 1 0 13 12 1 6 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 6 22 24 1 0 24 17 1 0 24 25 2 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 10 1 0 29 13 1 0 29 30 1 6 M END > SAM001246670 > C[C@H](/C=C/[C@@H](O)C1CC1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C > CPD000466353 > 5288783 > NGP-104-03 > C27H40O3 > 412.6152 > 412.6152 > 412.2977 > Sequoia Research Products Ltd. > SRP01060c > NCP002249 > G06 > DMSO > 10.1 > mM > 50.0 > uL > 46386727 > 29-SEP-2011 > 3 > 3 > 3 > 2.3E-6 > 99.7 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466353 CALCIPOTRIOL > 4 > 60.69 $$$$ 40 43 0 0 1 0 999 V2000 4.3122 3.0925 0.0000 C 0 0 3.2722 2.4940 0.0000 O 0 0 3.2691 0.9935 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5671 -1.2660 0.0000 C 0 0 3.2691 -2.0191 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -5.8010 -1.2660 0.0000 C 0 0 2 0 0 0 -6.8245 -0.6395 0.0000 O 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 2 0 0 0 -4.5061 2.4940 0.0000 O 0 0 -5.8069 3.2426 0.0000 C 0 0 1 0 0 0 -5.8122 4.7426 0.0000 C 0 0 -7.1138 5.4881 0.0000 C 0 0 2 0 0 0 -7.1180 6.6881 0.0000 N 0 0 -8.4102 4.7336 0.0000 C 0 0 1 0 0 0 -9.4515 5.3300 0.0000 O 0 0 -8.4050 3.2336 0.0000 C 0 0 2 0 0 0 -9.4422 2.6300 0.0000 C 0 0 -7.1034 2.4881 0.0000 O 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 0.6923 2.1935 0.0000 O 0 0 1.9711 0.2243 0.0000 C 0 0 -5.7660 -2.7459 0.0000 C 0 0 -6.8060 -3.3447 0.0000 O 0 0 -4.4674 -3.4983 0.0000 C 0 0 -4.4684 -4.6983 0.0000 O 0 0 7.0730 0.9949 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 6 15 17 1 0 17 18 1 0 18 19 1 6 20 19 1 6 20 21 1 0 21 22 1 0 22 23 1 1 22 24 1 0 24 25 1 6 24 26 1 0 26 27 1 1 26 28 1 0 28 20 1 0 18 29 1 0 29 13 2 0 29 30 1 0 30 31 1 0 30 32 2 0 32 10 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 3 1 0 35 7 2 0 15 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 M END > SAM001246559 > COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO.Cl > CPD000466308 > 65348 > NGP-104-03 > C27H29NO11.HCl > 579.9900 > 543.5291 > 543.1740 > Sequoia Research Products Ltd. > SRP01310e > NCP002249 > H06 > DMSO > 10.0 > mM > 50.0 > uL > 46386577 > 29-SEP-2011 > 7 > 12 > 3 > 2.0E-5 > 99.2 > SUPPLIER_QC_DATA > 15-NOV-2007 > CPD000466308 EPIRUBICIN HYDROCHLORIDE > 5