SciTegic01250816132D 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 > CPD000449281 Nalbuphine > 23581814 > NGP-001-01 > 46386933 > C21H27NO4.HCl > 393.9122 > 357.4513 > 357.1940 > Tocris Cookson Ltd. > 100313 > 99.7 > SUPPLIER_QC_DATA > 16-NOV-2007 > A02 > DMSO > 10.0 > mM > 50.0 > uL > 3 > 5 > 1 > 6 > 73.16 $$$$ SciTegic01250816132D 22 23 0 0 1 0 999 V2000 7.4196 -6.4563 0.0000 C 0 0 6.5256 -5.6559 0.0000 C 0 0 5.1017 -6.1218 0.0000 N 0 0 4.6332 -7.5468 0.0000 C 0 0 3.1332 -7.5416 0.0000 C 0 0 2.6747 -6.1134 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 1 0 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 O 0 0 1.0432 -3.5993 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 1 1 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 12 1 0 20 21 1 0 21 22 1 0 M END > SAM001247072 > CCN1CCC[C@H]1CNC(=O)c2c(O)c(Cl)cc(Cl)c2OC > CPD000449275 > CPD000449275 Raclopride > 3033769 > NGP-001-01 > 46386981 > C15H20Cl2N2O3 > 347.2426 > 347.2426 > 346.0850 > Tocris Cookson Ltd. > 100155 > 98.5 > SUPPLIER_QC_DATA > 16-NOV-2007 > B02 > DMSO > 10.0 > mM > 50.0 > uL > 2 > 5 > 4 > 2 > 61.80 > 3.20 > -3.45 $$$$ SciTegic01250816132D 23 23 0 0 0 0 999 V2000 -3.9064 -4.3824 0.0000 C 0 0 -2.8596 -3.7958 0.0000 O 0 0 -2.8394 -2.2951 0.0000 C 0 0 -4.1299 -1.5304 0.0000 C 0 0 -4.1129 -0.0305 0.0000 C 0 0 -5.1453 0.5812 0.0000 N 0 0 -2.8055 0.7047 0.0000 C 0 0 -2.7919 1.9047 0.0000 Cl 0 0 -1.5150 -0.0599 0.0000 C 0 0 -1.5319 -1.5599 0.0000 C 0 0 -0.2392 -2.3223 0.0000 C 0 0 -0.2507 -3.5223 0.0000 O 0 0 1.0679 -1.5848 0.0000 N 0 0 2.3652 -2.3502 0.0000 C 0 0 3 0 0 0 2.3502 -3.9220 0.0000 C 0 0 3.7124 -4.7004 0.0000 N 0 0 5.0746 -3.9070 0.0000 C 0 0 5.0746 -2.3203 0.0000 C 0 0 3.7124 -1.5269 0.0000 C 0 0 3.1735 -2.6646 0.0000 C 0 0 4.2214 -3.2933 0.0000 C 0 0 10.0746 -1.2475 0.0000 O 0 0 7.5746 -1.2475 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 3 1 0 10 11 1 0 11 12 2 0 11 13 1 0 14 13 1 4 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 14 1 0 19 20 1 0 20 21 1 0 21 16 1 0 M END > SAM001247069 > COc1cc(N)c(Cl)cc1C(=O)NC2CN3CCC2CC3.O.Cl- > CPD000449271 > CPD000449271 Zacopride > 19849157 > NGP-001-01 > 46386978 > C15H20ClN3O2.H2O.HCl > 364.2731 > 309.7969 > 309.1244 > Tocris Cookson Ltd. > 100111 > 99.6 > SUPPLIER_QC_DATA > 16-NOV-2007 > C02 > DMSO > 10.0 > mM > 50.0 > uL > 3 > 5 > 3 > 3 > 67.59 $$$$ SciTegic01250816132D 21 22 0 0 0 0 999 V2000 4.1404 -0.0031 0.0000 C 0 0 2.9404 0.0000 0.0000 N 0 0 2.2325 -1.4158 0.0000 C 0 0 0.7442 -1.6517 0.0000 C 0 0 0.0000 -0.7623 0.0000 C 0 0 -1.4884 -1.5247 0.0000 C 0 0 -2.8315 -0.7623 0.0000 C 0 0 -3.8685 -1.3662 0.0000 Br 0 0 -2.8315 0.7623 0.0000 C 0 0 -3.8685 1.3662 0.0000 O 0 0 -1.4884 1.5247 0.0000 C 0 0 0.0000 0.7623 0.0000 C 0 0 0.7805 1.6880 0.0000 C 0 0 3 0 0 0 2.2507 1.3976 0.0000 C 0 0 0.2833 3.1040 0.0000 C 0 0 1.2528 4.2482 0.0000 C 0 0 0.7464 5.6602 0.0000 C 0 0 -0.7296 5.9276 0.0000 C 0 0 -1.6992 4.7831 0.0000 C 0 0 -1.1928 3.3712 0.0000 C 0 0 6.9412 2.1380 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 5 1 0 12 13 1 0 13 14 1 0 14 2 1 0 13 15 1 4 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > SAM001247068 > CN1CCc2cc(Br)c(O)cc2C(C1)c3ccccc3.Br- > CPD000449276 > CPD000449276 SKF 83566 > 23581817 > NGP-001-01 > 46386977 > C17H18BrNO.HBr > 413.1530 > 332.2411 > 331.0571 > Tocris Cookson Ltd. > 100174 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > D02 > DMSO > 10.0 > mM > 50.0 > uL > 1 > 2 > 1 > 3 > 23.47 $$$$ SciTegic01250816132D 19 20 0 0 1 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 2.1852 -2.6281 0.0000 C 0 0 2 0 0 0 1.2071 -3.7498 0.0000 O 0 0 1.9971 -5.0249 0.0000 C 0 0 2 0 0 0 1.4277 -6.4107 0.0000 C 0 0 0.2385 -6.5715 0.0000 O 0 0 3.4539 -4.6676 0.0000 C 0 0 3.5643 -3.1717 0.0000 C 0 0 2 0 0 0 4.5805 -2.5334 0.0000 O 0 0 7.3352 -1.7989 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 2 1 0 10 6 2 0 11 7 1 1 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 13 16 1 0 16 17 1 0 17 11 1 0 17 18 1 1 M END > SAM001246964 > Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)C[C@@H]3O.O > CPD000449316 > CPD000449316 3'-deoxydenosine > 23581797 > NGP-001-01 > 46386791 > C10H13N5O3.0.25H2O > 255.7495 > 251.2457 > 251.1018 > Tocris Cookson Ltd. > 101399 > 99.8 > SUPPLIER_QC_DATA > 16-NOV-2007 > E02 > DMSO > 10.0 > mM > 50.0 > uL > 4 > 8 > 2 > 3 > 119.31 $$$$ SciTegic01250816132D 29 29 0 0 0 0 999 V2000 15.1248 -23.7908 0.0000 C 0 0 14.2598 -23.2891 0.0000 C 0 0 14.2619 -21.7882 0.0000 C 0 0 12.9637 -21.0352 0.0000 C 0 0 12.9658 -19.5343 0.0000 C 0 0 11.6676 -18.7813 0.0000 C 0 0 11.6698 -17.2804 0.0000 C 0 0 12.9701 -16.5310 0.0000 C 0 0 12.9722 -15.0302 0.0000 C 0 0 14.2726 -14.2808 0.0000 C 0 0 15.5722 -15.0314 0.0000 C 0 0 16.8726 -14.2821 0.0000 C 0 0 18.1722 -15.0327 0.0000 C 0 0 18.1729 -16.5335 0.0000 C 0 0 19.4726 -17.2841 0.0000 C 0 0 19.4733 -18.7849 0.0000 C 0 0 18.1744 -19.5368 0.0000 C 0 0 18.1751 -21.0376 0.0001 C 0 0 16.8762 -21.7895 0.0001 C 0 0 16.8769 -23.2903 0.0001 C 0 0 17.9166 -23.8895 0.0001 O 0 0 15.5780 -24.0422 0.0001 N 0 0 15.5787 -25.5430 0.0001 C 0 0 14.2816 -26.2963 0.0001 C 0 0 14.2854 -27.7963 0.0001 C 0 0 15.5863 -28.5430 0.0001 C 0 0 15.5894 -29.7430 0.0001 O 0 0 16.8834 -27.7897 0.0001 C 0 0 16.8796 -26.2897 0.0001 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 23 1 0 M END > SAM001246965 > CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(O)cc1 > CPD000449274 > CPD000449274 AM 404 > 6604822 > NGP-001-01 > 46386792 > C26H37NO2 > 395.5875 > 395.5875 > 395.2824 > Tocris Cookson Ltd. > 100122 > 99.1 > SUPPLIER_QC_DATA > 16-NOV-2007 > F02 > DMSO > 10.0 > mM > 50.0 > uL > 2 > 3 > 8 > 1 > 49.33 $$$$ SciTegic01250816132D 16 16 0 0 1 0 999 V2000 1.1385 -3.3418 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1 0 0 0 1.2135 0.3943 0.0000 C 0 0 1 0 0 0 2.6394 0.8543 0.0000 C 0 0 3.7533 -0.1515 0.0000 C 0 0 3.5751 -1.6281 0.0000 C 0 0 4.9433 -2.2430 0.0000 N 0 0 5.9509 -1.1317 0.0000 C 0 0 5.2054 0.1699 0.0000 N 0 0 5.6908 1.2674 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 8.4509 -1.0370 0.0000 Cl 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 1 0 4 12 1 0 12 13 1 0 13 14 1 0 14 3 1 0 14 15 2 0 M END > SAM001246962 > CC[C@H]1[C@@H](Cc2cncn2C)COC1=O.Cl- > CPD000059053 > CPD000059053 PILOCARPINE HYDROCHLORIDE > 5909 > NGP-001-01 > 46386789 > C11H16N2O2.HCl > 244.7221 > 208.2612 > 208.1211 > Tocris Cookson Ltd. > 101761 > 98.7 > SUPPLIER_QC_DATA > 16-NOV-2007 > G02 > DMSO > 10.0 > mM > 50.0 > uL > 0 > 4 > 2 > 2 > 44.12 > 1.15 > -2.00 $$$$ SciTegic01250816132D 25 26 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 3 0 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.0438 3.5984 0.0000 O 0 0 1.2946 3.7547 0.0000 O 0 0 1.2921 4.9547 0.0000 C 0 0 2.2637 1.8997 0.0000 C 0 0 1.7485 3.3085 0.0000 C 0 0 2.7108 4.4591 0.0000 C 0 0 4.1885 4.2009 0.0000 C 0 0 4.7037 2.7922 0.0000 C 0 0 3.7414 1.6416 0.0000 C 0 0 3.7469 0.1408 0.0000 N 0 3 4.7880 -0.4560 0.0000 O 0 0 2.8826 -0.3621 0.0000 O 0 5 3.4642 -1.0046 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 5 16 1 4 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 23 2 0 22 24 1 0 3 25 1 0 M CHG 2 22 1 24 -1 M END > SAM001246963 > CO/C(=C\1/C(C(=C(C)N=C1C)C(=O)OC)c2ccccc2[N+](=O)[O-])/O > CPD000058291 > CPD000058291 NIFEDIPINE > 4485 > NGP-001-01 > 46386790 > C17H18N2O6 > 346.3408 > 346.3408 > 346.1164 > Tocris Cookson Ltd. > 101709 > 98.6 > SUPPLIER_QC_DATA > 16-NOV-2007 > H02 > DMSO > 10.7 > mM > 50.0 > uL > 1 > 8 > 4 > 2 > 111.26 > 2.43 > -3.97 $$$$ SciTegic01250816132D 18 19 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3 0 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 1.5548 -3.6021 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 F 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 2 1 1 4 2 3 1 0 3 4 2 0 3 5 1 0 2 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 6 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > SAM001246961 > CC(C(=O)O)c1ccc(c(F)c1)c2ccccc2 > CPD000042823 > CPD000042823 > 3394 > NGP-001-01 > 46386788 > C15H13FO2 > 244.2662 > 244.2662 > 244.0899 > Tocris Cookson Ltd. > 101507 > 99.5 > SUPPLIER_QC_DATA > 16-NOV-2007 > A03 > DMSO > 11.4 > mM > 50.0 > uL > 1 > 2 > 2 > 2 > 37.30 > 3.57 > -3.99 $$$$ SciTegic01250816132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 2 1 0 9 10 1 0 M END > SAM001247015 > Cc1c(O)c(=O)ccn1C > CPD000059136 > CPD000059136 3-HYDROXY-1,2-DIMETHYL-4(1H)-PYRIDONE > 2972 > NGP-001-01 > 46386865 > C7H9NO2 > 139.1545 > 139.1545 > 139.0633 > Tocris Cookson Ltd. > 101427 > 99.8 > SUPPLIER_QC_DATA > 16-NOV-2007 > B03 > DMSO > 10.0 > mM > 50.0 > uL > 1 > 3 > 0 > 1 > 42.23 > -0.60 > 0.28 $$$$ SciTegic01250816132D 31 33 0 0 0 0 999 V2000 -2.5546 6.9627 0.0000 C 0 0 -1.9775 5.9106 0.0000 N 0 0 -2.7559 4.6283 0.0000 C 0 0 -2.0346 3.3131 0.0000 C 0 0 -0.5312 3.2789 0.0000 N 0 0 0.2434 4.5624 0.0000 C 0 0 -0.4779 5.8776 0.0000 C 0 0 0.1244 1.9290 0.0000 C 0 0 1.6490 1.9290 0.0000 N 0 0 2.5823 0.7000 0.0000 C 0 0 4.0135 1.1200 0.0000 C 0 0 5.1180 0.0933 0.0000 C 0 0 4.7913 -1.3067 0.0000 C 0 0 3.3446 -1.7734 0.0000 C 0 0 2.2245 -0.7311 0.0000 C 0 0 0.8711 -1.3689 0.0000 O 0 0 -0.4667 -0.7156 0.0000 C 0 0 -1.5712 -1.7423 0.0000 C 0 0 -3.0179 -1.2445 0.0000 C 0 0 -3.3290 0.1556 0.0000 C 0 0 -4.4762 0.5077 0.0000 Cl 0 0 -2.2245 1.1978 0.0000 C 0 0 -0.7934 0.7623 0.0000 C 0 0 8.9180 4.3015 0.0000 O 0 0 8.9180 3.1015 0.0000 C 0 0 7.8786 2.5018 0.0000 O 0 0 10.2180 2.3515 0.0000 C 0 0 11.5180 3.1015 0.0000 C 0 0 12.8180 2.3515 0.0000 C 0 0 13.8574 2.9512 0.0000 O 0 0 12.8180 1.1515 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 8 1 0 23 17 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 M END > SAM001247061 > CN1CCN(CC1)C2=Nc3ccccc3Oc4ccc(Cl)cc24.OC(=O)CCC(=O)O > CPD000058470 > CPD000058470 LOXAPINE SUCCINATE > 71399 > NGP-001-01 > 46386931 > C18H18ClN3O.C4H6O4 > 445.9025 > 327.8145 > 327.1138 > Tocris Cookson Ltd. > 100738 > 99.8 > SUPPLIER_QC_DATA > 16-NOV-2007 > C03 > DMSO > 11.0 > mM > 50.0 > uL > 0 > 4 > 1 > 4 > 28.07 > 3.19 > -3.50 $$$$ SciTegic01250816132D 22 23 0 0 1 0 999 V2000 -2.9730 -4.4693 0.0000 C 0 0 -3.6016 -3.4471 0.0000 O 0 0 -2.8900 -2.1300 0.0000 C 0 0 -3.6900 -0.8600 0.0000 C 0 0 -2.9600 0.3900 0.0000 C 0 0 -1.4800 0.3900 0.0000 C 0 0 -0.7800 1.6800 0.0000 C 0 0 0.6500 1.7000 0.0000 C 0 0 1 0 0 0 1.4200 0.4600 0.0000 C 0 0 1 0 0 0 2.9000 0.5000 0.0000 C 0 0 3.6800 -0.7900 0.0000 C 0 0 2.9700 -2.0400 0.0000 C 0 0 1.4800 -2.0400 0.0000 C 0 0 0.7000 -0.8000 0.0000 C 0 0 2 0 0 0 -0.1200 0.2700 0.0000 C 0 0 -0.1900 2.9600 0.0000 C 0 0 1.3400 2.9600 0.0000 N 0 0 2.3844 3.5510 0.0000 C 0 0 -0.6700 -0.8400 0.0000 C 0 0 -1.4200 -2.1000 0.0000 C 0 0 8.6800 -0.5178 0.0000 O 0 0 6.1800 -0.5178 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 7 1 6 8 9 1 0 9 10 1 1 10 11 1 0 11 12 1 0 12 13 1 0 14 13 1 6 14 9 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 8 1 0 17 18 1 0 14 19 1 0 19 6 1 0 19 20 2 0 20 3 1 0 M END > SAM001247062 > COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1.O.Br- > CPD000326694 > CPD000326694 d-3-Methoxy-N-methylmorphinan hydrobromide > 5462351 > NGP-001-01 > 46386932 > C18H25NO.H2O.HBr > 370.3313 > 271.4041 > 271.1936 > Tocris Cookson Ltd. > 101433 > 99.7 > SUPPLIER_QC_DATA > 16-NOV-2007 > D03 > DMSO > 8.2 > mM > 50.0 > uL > 0 > 2 > 1 > 4 > 12.47 > 3.75 > -4.51 $$$$ SciTegic01250816132D 21 23 0 0 1 0 999 V2000 -5.1975 -0.4415 0.0000 C 0 0 -5.1941 0.7585 0.0000 N 0 0 -3.8927 1.5061 0.0000 C 0 0 -3.8884 3.0069 0.0000 C 0 0 -2.5870 3.7544 0.0000 C 0 0 2 0 0 0 -1.2906 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -2.5811 5.2553 0.0000 C 0 0 -1.3667 6.1137 0.0000 C 0 0 -1.8286 7.5408 0.0000 C 0 0 -3.3286 7.5425 0.0000 C 0 0 -3.7937 6.1164 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 11 1 0 5 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 17 1 0 M END > SAM001247059 > CNCC[C@H](Oc1cccc2ccccc12)c3cccs3 > CPD000449282 > CPD000449282 Duloxetine > 60835 > NGP-001-01 > 46386929 > C18H19NOS > 297.4161 > 297.4161 > 297.1187 > Tocris Cookson Ltd. > 100318 > 99.5 > SUPPLIER_QC_DATA > 16-NOV-2007 > E03 > DMSO > 10.0 > mM > 50.0 > uL > 1 > 2 > 3 > 3 > 21.26 $$$$ SciTegic01250816132D 27 28 0 0 0 0 999 V2000 -1.3116 -4.9403 0.0000 C 0 0 -1.3074 -3.7403 0.0000 C 0 0 -2.3448 -3.1371 0.0000 O 0 0 -0.0048 -2.9949 0.0000 S 0 0 1.2925 -3.7494 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3 0 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 3.8912 -5.2578 0.0000 N 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 4.1470 -8.1099 0.0000 O 0 0 6.4855 -8.2648 0.0000 O 0 0 6.4833 -9.7656 0.0000 C 0 0 7.7815 -10.5187 0.0000 C 0 0 7.7816 -12.0187 0.0000 C 0 0 9.0806 -12.7688 0.0000 C 0 0 10.3797 -12.0188 0.0000 C 0 0 10.3797 -10.5188 0.0000 C 0 0 9.0807 -9.7688 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 6 5 1 4 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 6 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 M END > SAM001247060 > CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc2ccccc2 > CPD000449320 > CPD000449320 Glycine, N-[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]-,phenylmethyl ester [CAS] > 107751 > NGP-001-01 > 46386930 > C21H23NO4S > 385.4793 > 385.4793 > 385.1347 > Tocris Cookson Ltd. > 101458 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > F03 > DMSO > 10.0 > mM > 50.0 > uL > 1 > 5 > 6 > 2 > 72.47 $$$$ SciTegic01250816132D 20 21 0 0 0 0 999 V2000 6.2387 -0.8917 0.0000 Na 0 0 5.2003 -1.4932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 3.8969 0.4545 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3092 -5.2494 0.0000 C 0 0 -0.2720 -5.8530 0.0000 Cl 0 0 -2.6108 -5.9949 0.0000 C 0 0 -3.9072 -5.2404 0.0000 C 0 0 -3.9020 -3.7404 0.0000 C 0 0 -2.6004 -2.9949 0.0000 C 0 0 -2.5963 -1.7949 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 M END > SAM001247057 > [Na]OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl > CPD000449318 > CPD000449318 Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-, monosodium salt [CAS] > 5018304 > NGP-001-01 > 46386927 > C14H10Cl2NNaO2 > 318.1352 > 318.1352 > 316.9986 > Tocris Cookson Ltd. > 101435 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > G03 > DMSO > 10.0 > mM > 50.0 > uL > 1 > 3 > 3 > 2 > 38.33 > 4.75 > -4.84 $$$$ SciTegic01250816132D 23 26 0 0 1 0 999 V2000 2.2604 4.6358 0.0000 C 0 0 3.3007 4.0378 0.0000 C 0 0 4.3386 4.6401 0.0000 O 0 0 3.3032 2.5367 0.0000 C 0 0 1 0 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 1 0 0 0 0.8030 -0.3650 0.0000 C 0 0 2 0 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 1 0 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 1 0 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2 0 0 0 2.0413 2.9885 0.0000 C 0 0 1 2 1 0 2 3 2 0 4 2 1 1 4 5 1 0 5 6 1 0 7 6 1 1 7 8 1 0 8 9 1 6 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 11 1 0 17 18 1 1 17 19 1 0 19 8 1 0 19 20 1 1 20 21 1 0 21 22 1 0 22 4 1 0 22 7 1 0 22 23 1 1 M END > SAM001247039 > CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C > CPD000058345 > CPD000058345 PROGESTERONE > 5994 > NGP-001-01 > 46386909 > C21H30O2 > 314.4698 > 314.4698 > 314.2245 > Tocris Cookson Ltd. > 101771 > 99.4 > SUPPLIER_QC_DATA > 16-NOV-2007 > H03 > DMSO > 10.0 > mM > 50.0 > uL > 0 > 2 > 1 > 4 > 34.14 > 3.58 > -4.77 $$$$ SciTegic01250816132D 20 20 0 0 0 0 999 V2000 -0.1779 -3.7398 0.0000 N 0 0 1.0157 -3.6164 0.0000 C 0 0 1.7191 -4.5887 0.0000 N 0 0 1.6281 -2.2462 0.0000 N 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -0.0031 2.7742 0.0000 C 0 0 -1.3040 3.5228 0.0000 S 0 0 -1.3071 5.0236 0.0000 C 0 0 -2.6079 5.7721 0.0000 C 0 0 -2.6111 7.2729 0.0000 C 0 0 -1.5729 7.8748 0.0000 N 0 0 -3.9119 8.0215 0.0000 N 0 0 -3.9150 9.5223 0.0000 S 0 0 -4.9551 10.1208 0.0000 O 0 0 -3.9169 10.7223 0.0000 O 0 0 -2.8768 10.1241 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 S 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 7 19 2 0 19 20 1 0 20 5 1 0 M END > SAM001247033 > NC(=N)Nc1nc(CSCCC(=N)NS(=O)(=O)N)cs1 > CPD000058961 > CPD000058961 FAMOTIDINE > 5702160 > NGP-001-01 > 46386903 > C8H15N7O2S3 > 337.4337 > 337.4337 > 337.0449 > Tocris Cookson Ltd. > 101156 > 98.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > A04 > DMSO > 10.0 > mM > 50.0 > uL > 8 > 9 > 5 > 1 > 170.83 > -0.24 > -3.49 $$$$ SciTegic01250816132D 15 15 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -6.2352 0.8946 0.0000 Cl 0 0 -3.8967 0.7484 0.0000 N 0 0 5.0987 1.1240 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 8 1 0 M END > SAM001246999 > NC1CCN(CC1)c2cccc(Cl)n2.Cl- > CPD000449299 > CPD000449299 SR 57,227A > 131746 > NGP-001-01 > 46386849 > C10H14ClN3.HCl > 248.1560 > 211.6951 > 211.0876 > Tocris Cookson Ltd. > 100714 > 99.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > B04 > DMSO > 10.0 > mM > 50.0 > uL > 2 > 3 > 1 > 2 > 42.15 > 2.02 > -1.21 $$$$ SciTegic01250816132D 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 > CPD000466270 Pancuronium > 23581810 > NGP-001-01 > 46386853 > C35H60N2O4.2Br- > 732.6840 > 572.8760 > 572.4553 > Tocris Cookson Ltd. > 100349 > 99.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > C04 > DMSO > 8.7 > mM > 50.0 > uL > 0 > 6 > 4 > 6 > 52.60 $$$$ SciTegic01250816132D 12 12 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.6375 0.8602 0.0000 N 0 3 -2.8853 2.0344 0.0000 O 0 0 -3.5307 0.0588 0.0000 O 0 5 -0.7500 -1.0323 0.0000 N 0 0 -1.6281 -2.2462 0.0000 C 0 0 -1.0157 -3.6164 0.0000 C 0 0 -1.7190 -4.5887 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 2 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M CHG 2 6 1 8 -1 M END > SAM001247010 > Cc1ncc([N+](=O)[O-])n1CCO > CPD000058175 > CPD000058175 METRONIDAZOLE > 4173 > NGP-001-01 > 46386860 > C6H9N3O3 > 171.1563 > 171.1563 > 171.0643 > Tocris Cookson Ltd. > 101667 > 99.8 > SUPPLIER_QC_DATA > 16-NOV-2007 > D04 > DMSO > 10.0 > mM > 50.0 > uL > 1 > 6 > 2 > 1 > 81.19 > -0.15 > -1.46 $$$$ SciTegic01250816132D 24 25 0 0 0 0 999 V2000 -2.5769 1.7563 0.0000 C 0 0 -3.7271 2.0986 0.0000 N 0 0 -2.7365 3.5760 0.0000 C 0 0 1 0 0 0 -1.3935 2.9212 0.0000 C 0 0 -1.0913 1.5110 0.0000 C 0 0 3 0 0 0 -1.9978 0.3693 0.0000 C 0 0 -3.4585 0.3693 0.0000 C 0 0 2 0 0 0 -4.4154 1.5110 0.0000 C 0 0 1 0 0 0 -5.4059 2.4008 0.0000 O 0 0 -4.0796 2.9212 0.0000 C 0 0 1 0 0 0 0.3789 1.2178 0.0000 O 0 0 0.8613 -0.2034 0.0000 C 0 0 0.0698 -1.1054 0.0000 O 0 0 2.3331 -0.4972 0.0000 C 0 0 2 0 0 0 3.3207 0.6329 0.0000 C 0 0 2.9337 1.7688 0.0000 O 0 0 2.8155 -1.9184 0.0000 C 0 0 4.2861 -2.2141 0.0000 C 0 0 4.7653 -3.6355 0.0000 C 0 0 3.7740 -4.7612 0.0000 C 0 0 2.3034 -4.4656 0.0000 C 0 0 1.8242 -3.0442 0.0000 C 0 0 9.7653 -0.5926 0.0000 O 0 0 7.2653 -0.5926 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 6 4 5 1 0 5 6 1 0 7 6 1 6 7 2 1 0 7 8 1 0 8 9 1 1 10 9 1 1 10 8 1 0 10 3 1 0 5 11 1 4 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 6 15 16 1 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > SAM001246967 > CN1[C@H]2CC(C[C@@H]1[C@H]3O[C@H]32)OC(=O)[C@H](CO)c4ccccc4.O.Br- > CPD000449327 > CPD000449327 Benzeneacetic acid, Alpha-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, [7(S)-(1Alpha,2ÿ,4ÿ,5Alpha,7ÿ)]- [CAS] > 23581798 > NGP-001-01 > 46386794 > C17H21NO4.3H2O.HBr > 438.3171 > 303.3593 > 303.1470 > Tocris Cookson Ltd. > 101890 > 99.8 > SUPPLIER_QC_DATA > 16-NOV-2007 > E04 > DMSO > 7.3 > mM > 50.0 > uL > 1 > 5 > 2 > 4 > 62.30 $$$$ SciTegic01250816132D 35 34 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 N 0 0 -5.2024 2.6932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.0990 0.7364 0.0000 C 0 0 -10.4003 1.4841 0.0000 C 0 0 3 0 0 0 -9.0763 2.2508 0.0000 C 0 0 -8.0378 2.8521 0.0000 N 0 0 -10.4029 2.9849 0.0000 C 0 0 -11.4428 3.5837 0.0000 C 0 0 -9.3645 3.5863 0.0000 C 0 0 -11.6990 0.7318 0.0000 C 0 0 -11.6968 -0.7682 0.0000 C 0 0 -12.9948 -1.5200 0.0000 C 0 0 -14.2949 -0.7719 0.0000 C 0 0 -15.5920 -1.5268 0.0000 O 0 0 -15.5886 -2.7268 0.0000 C 0 0 -14.2970 0.7281 0.0000 C 0 0 -15.5963 1.4794 0.0000 O 0 0 -15.5963 2.6794 0.0000 C 0 0 -12.9991 1.4800 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.0432 -3.5994 0.0000 C 0 0 8.8990 -0.0062 0.0000 O 0 0 6.3990 -0.0062 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 14 13 1 4 14 15 1 0 15 16 3 0 14 17 1 0 17 18 1 0 17 19 1 0 14 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 26 29 2 0 29 20 1 0 6 30 1 0 30 31 2 0 31 3 1 0 31 32 1 0 32 33 1 0 M END > SAM001246968 > COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC.O.Cl- > CPD000449323 > CPD000449323 Benzeneacetonitrile, Alpha-[3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-Alpha-(1-methylethyl)-, (R)- [CAS] > 23581799 > NGP-001-01 > 46386795 > C27H38N2O4.0.5H2O.HCl > 500.0806 > 454.6120 > 454.2831 > Tocris Cookson Ltd. > 101617 > 100.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > F04 > DMSO > 10.0 > mM > 50.0 > uL > 0 > 6 > 8 > 2 > 63.95 > 5.23 > -5.03 $$$$ SciTegic01250816132D 15 14 0 0 1 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2 0 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 4.9336 -3.1588 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 6.2274 -6.6130 0.0000 C 0 0 8.9876 -2.6320 0.0000 Cl 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 2 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 3 0 M END > SAM001246969 > C[C@H](Cc1ccccc1)N(C)CC#C.Cl- > CPD000449328 > CPD000449328 Benzeneethanamine, N,Alpha-dimethyl-N-2-propynyl-(R)- [CAS] > 26758 > NGP-001-01 > 46386796 > C13H17N.HCl > 223.7466 > 187.2857 > 187.1360 > Tocris Cookson Ltd. > 101891 > 100.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > G04 > DMSO > 10.0 > mM > 50.0 > uL > 0 > 1 > 2 > 1 > 3.24 $$$$ SciTegic01250816132D 22 22 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 N 0 0 -1.3070 5.2502 0.0000 C 0 0 -0.2688 5.8520 0.0000 O 0 0 -2.6078 5.9988 0.0000 C 0 0 -2.6109 7.4996 0.0000 C 0 0 -3.9118 8.2481 0.0000 C 0 0 -3.9149 9.7490 0.0000 C 0 0 -5.2157 10.4975 0.0000 C 0 0 -5.2188 11.9983 0.0000 C 0 0 -3.9211 12.7522 0.0000 C 0 0 -3.9235 13.9522 0.0000 C 0 0 -2.8804 12.1547 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 1 0 5 19 2 0 19 20 1 0 20 21 2 0 21 3 1 0 21 22 1 0 M END > SAM001246970 > COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O > CPD000449294 > CPD000449294 Capsaicin > 1548942 > NGP-001-01 > 46386797 > C18H27NO3 > 305.4189 > 305.4189 > 305.1990 > Tocris Cookson Ltd. > 100605 > 98.5 > SUPPLIER_QC_DATA > 16-NOV-2007 > H04 > DMSO > 10.0 > mM > 50.0 > uL > 2 > 4 > 6 > 1 > 58.56 $$$$ SciTegic01250816132D 22 21 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 C 0 0 3.8889 -6.4578 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3 0 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 8.9894 -1.4291 0.0000 O 0 0 8.9894 -2.6291 0.0000 S 0 0 7.9500 -3.2288 0.0000 O 0 0 10.0288 -3.2288 0.0000 O 0 0 8.9894 -3.8291 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 4 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 14 17 2 0 17 9 1 0 18 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 M END > SAM001246971 > CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.OS(=O)(=O)O > CPD000058513 > CPD000058513 SALBUTAMOL SULFATE > 9884233 > NGP-001-01 > 46386798 > C13H21NO3.0.5H2O4S > 288.3552 > 239.3159 > 239.1521 > Tocris Cookson Ltd. > 101881 > 100.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > A05 > DMSO > 9.7 > mM > 50.0 > uL > 4 > 4 > 3 > 1 > 72.72 > 0.59 > -2.02 $$$$ SciTegic01250816132D 20 21 0 0 1 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 2 0 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 0 0 0 0.0000 -3.0008 0.0000 N 0 0 1.2979 -3.7529 0.0000 C 0 0 1.2955 -5.2529 0.0000 C 0 0 -0.0047 -6.0009 0.0000 C 0 0 -1.3026 -5.2488 0.0000 C 0 0 -1.3002 -3.7488 0.0000 C 0 0 -0.0071 -7.5016 0.0000 C 0 0 1.2895 -8.2558 0.0000 C 0 0 1.2848 -9.7558 0.0000 C 0 0 -0.0166 -10.5017 0.0000 C 0 0 -1.3133 -9.7476 0.0000 C 0 0 -1.3085 -8.2476 0.0000 C 0 0 5.0987 -4.5009 0.0000 Cl 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 6 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 1 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > SAM001246972 > O[C@@H]1CCCC[C@H]1N2CCC(CC2)c3ccccc3.Cl- > CPD000057879 > CPD000057879 (±)-Vesamicol hydrochloride > 6603219 > NGP-001-01 > 46386799 > C17H25NO.HCl > 295.8540 > 259.3931 > 259.1936 > Tocris Cookson Ltd. > 100353 > 100.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > B05 > DMSO > 10.0 > mM > 50.0 > uL > 1 > 2 > 2 > 3 > 23.47 > 3.86 > -3.21 $$$$ SciTegic01250816132D 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 > CPD000469289 Picrotin - Picrotoxinin > 6473767 > NGP-001-01 > 46386843 > C15H18O7.C15H16O6 > 602.5887 > 310.3048 > 310.1052 > Tocris Cookson Ltd. > 100596 > 98.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > C05 > DMSO > 10.0 > mM > 50.0 > uL > 2 > 7 > 1 > 5 > 105.59 > 0.10 > -1.10 $$$$ SciTegic01250816132D 30 31 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 N 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 O 0 0 -3.9072 -2.7019 0.0000 C 0 0 3.8926 1.4990 0.0000 N 0 0 5.1929 0.7510 0.0000 C 0 0 6.4908 1.5029 0.0000 C 0 0 6.4885 3.0029 0.0000 N 0 0 5.1883 3.7510 0.0000 C 0 0 3.8904 2.9990 0.0000 C 0 0 7.7856 3.7580 0.0000 C 0 0 8.8267 3.1614 0.0000 O 0 0 7.7811 5.2588 0.0000 C 0 0 3 0 0 0 8.9903 6.1247 0.0000 C 0 0 8.5197 7.5489 0.0000 C 0 0 7.0197 7.5415 0.0000 C 0 0 6.5633 6.1126 0.0000 O 0 0 14.0877 2.2731 0.0000 O 0 0 11.5877 2.2731 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 5 1 0 11 12 1 0 12 13 2 0 13 3 1 0 13 14 1 0 14 15 1 0 7 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 19 22 1 0 22 23 2 0 24 22 1 4 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 24 1 0 M END > SAM001247000 > COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4CCCO4.O.Cl- > CPD000449268 > CPD000449268 Terazosin > 9803362 > NGP-001-01 > 46386850 > C19H25N5O4.2H2O.HCl > 459.9316 > 387.4401 > 387.1906 > Tocris Cookson Ltd. > 100080 > 99.7 > SUPPLIER_QC_DATA > 16-NOV-2007 > D05 > DMSO > 9.5 > mM > 50.0 > uL > 2 > 9 > 4 > 4 > 103.04 > 1.08 > -2.44 $$$$ SciTegic01250816132D 16 18 0 0 0 0 999 V2000 3.2464 -3.9546 0.0000 O 0 0 3.2676 -2.7548 0.0000 C 0 0 4.0197 -1.4569 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.3083 -0.6878 0.0000 C 0 0 5.8327 0.6954 0.0000 C 0 0 7.3130 0.9379 0.0000 C 0 0 8.2631 -0.2228 0.0000 C 0 0 7.7330 -1.6260 0.0000 C 0 0 6.2527 -1.8685 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 2 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 3 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > SAM001247027 > O=c1c(c1c2ccccc2)c3ccccc3 > CPD000449319 > CPD000449319 diphenylcyclopropenone > 65057 > NGP-001-01 > 46386897 > C15H10O > 206.2444 > 206.2444 > 206.0731 > Tocris Cookson Ltd. > 101438 > 99.3 > SUPPLIER_QC_DATA > 16-NOV-2007 > E05 > DMSO > 10.0 > mM > 50.0 > uL > 0 > 1 > 2 > 3 > 17.07 $$$$ SciTegic01250816132D 9 9 0 0 1 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 C 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 2 0 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 S 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.3548 0.7651 0.0000 O 0 0 -0.7500 -1.0323 0.0000 N 0 0 1 2 1 0 2 3 2 0 4 2 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 4 1 0 M END > SAM001247016 > OC(=O)[C@@H]1CSC(=O)N1 > CPD000449326 > CPD000449326 4-Thiazolidinecarboxylic acid, 2-oxo-, (R)- [CAS] > 72390 > NGP-001-01 > 46386866 > C4H5NO3S > 147.1489 > 147.1489 > 146.9990 > Tocris Cookson Ltd. > 101743 > 98.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > F05 > DMSO > 10.0 > mM > 50.0 > uL > 2 > 4 > 1 > 1 > 66.40 > -0.77 > -0.53 $$$$ SciTegic01250816132D 36 39 0 0 0 0 999 V2000 3.6685 5.3785 0.0000 C 0 0 2.6328 5.9847 0.0000 N 0 0 2.6419 7.4847 0.0000 C 0 0 1.3473 8.2425 0.0000 C 0 0 0.0438 7.5003 0.0000 C 0 0 0.0348 6.0004 0.0000 C 0 0 1.3293 5.2425 0.0000 C 0 0 3 0 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 S 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 5.1950 1.5032 0.0000 S 0 0 5.1933 2.7032 0.0000 O 0 0 6.2352 0.9050 0.0000 C 0 0 12.8934 1.4213 0.0000 O 0 0 12.8938 2.6213 0.0000 S 0 0 13.9334 3.2207 0.0000 O 0 0 13.9327 2.0209 0.0000 O 0 0 11.5940 3.3718 0.0000 C 0 0 11.5940 4.8718 0.0000 C 0 0 10.2950 5.6218 0.0000 C 0 0 8.9960 4.8718 0.0000 C 0 0 8.9960 3.3718 0.0000 C 0 0 10.2950 2.6218 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 4 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 10 1 0 23 18 1 0 21 24 1 0 24 25 2 0 24 26 1 0 27 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 M END > SAM001247051 > CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)S(=O)C.OS(=O)(=O)c1ccccc1 > CPD000466274 > CPD000466274 Mesoridazine > 36207 > NGP-001-01 > 46386921 > C21H26N2OS2.C6H6O3S > 544.7440 > 386.5718 > 386.1486 > Tocris Cookson Ltd. > 100739 > 96.7 > SUPPLIER_QC_DATA > 16-NOV-2007 > G05 > DMSO > 10.0 > mM > 50.0 > uL > 0 > 3 > 3 > 4 > 23.55 $$$$ SciTegic01250816132D 19 20 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3064 -4.9494 0.0000 F 0 0 -2.3421 -3.1476 0.0000 F 0 0 0.0000 3.0008 0.0000 C 0 0 1.2978 3.7529 0.0000 C 0 0 1.2954 5.2529 0.0000 C 0 0 -0.0048 6.0009 0.0000 C 0 0 -0.0067 7.2009 0.0000 O 0 0 -1.3026 5.2488 0.0000 N 0 0 -1.3002 3.7488 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 5 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 M END > SAM001247053 > COc1cc(ccc1OC(F)F)c2ccc(O)nn2 > CPD000449313 > CPD000449313 3(2H)-Pyridazinone, 6-[4-(difluoromethoxy)-3-methoxyphenyl]- [CAS] > 5723 > NGP-001-01 > 46386923 > C12H10F2N2O3 > 268.2205 > 268.2205 > 268.0659 > Tocris Cookson Ltd. > 101260 > 99.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > H05 > DMSO > 11.7 > mM > 50.0 > uL > 1 > 5 > 3 > 2 > 64.47 > 2.55 > -2.59 $$$$ SciTegic01250816132D 33 35 0 0 0 0 999 V2000 6.2917 8.0488 0.0000 C 0 0 5.2468 7.4587 0.0000 N 0 0 3.9549 8.2209 0.0000 C 0 0 2.6489 7.4832 0.0000 C 0 0 2.6346 5.9832 0.0000 N 0 0 1.3293 5.2425 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 S 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 Cl 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 3.9266 5.2210 0.0000 C 0 0 5.2327 5.9587 0.0000 C 0 0 10.3535 4.9354 0.0000 O 0 0 10.3535 3.7354 0.0000 C 0 0 9.3141 3.1357 0.0000 O 0 0 11.6535 2.9854 0.0000 C 0 0 12.9535 3.7354 0.0000 C 0 0 12.9550 5.2362 0.0000 C 0 0 13.9944 5.8359 0.0000 O 0 0 11.9161 5.8368 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 9 1 0 23 17 1 0 5 24 1 0 24 25 1 0 25 2 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 31 33 1 0 M END > SAM001247054 > CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1.OC(=O)/C=C\C(=O)O > CPD000466275 > CPD000466275 10H-Phenothiazine, 2-chloro-10-[3-(4-methyl-1-piperazinyl)propyl- [CAS] > 6436057 > NGP-001-01 > 46386924 > C20H24ClN3S.2C4H4O4 > 606.0891 > 373.9451 > 373.1379 > Tocris Cookson Ltd. > 101287 > 99.3 > SUPPLIER_QC_DATA > 16-NOV-2007 > A06 > DMSO > 10.4 > mM > 50.0 > uL > 0 > 3 > 2 > 4 > 9.72 > 4.67 > -4.53 $$$$ SciTegic01250816132D 14 16 0 0 0 0 999 V2000 0.7217 2.7914 0.0000 N 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 C 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 C 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 N 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 4.6043 -0.6682 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 2 1 0 14 9 2 0 M END > SAM001247055 > Nc1c2CCCc2nc3CCCCc13 > CPD000449322 > CPD000449322 1H-Cyclopenta[b]quinolin-9-amine, 2,3,5,6,7,8-hexahydro-, monohydrochloride- [CAS] > 604519 > NGP-001-01 > 46386925 > C12H16N2 > 188.2734 > 188.2734 > 188.1313 > Tocris Cookson Ltd. > 101561 > 99.6 > SUPPLIER_QC_DATA > 16-NOV-2007 > B06 > DMSO > 10.0 > mM > 50.0 > uL > 2 > 2 > 0 > 3 > 38.91 > 2.52 > -2.08 $$$$ SciTegic01250816132D 25 28 0 0 0 0 999 V2000 3.0972 -2.4673 0.0000 Cl 0 0 2.3258 -1.5481 0.0000 C 0 0 2.8388 -0.1385 0.0000 C 0 0 1.8747 1.0105 0.0000 C 0 0 0.3975 0.7500 0.0000 C 0 0 -0.1156 -0.6595 0.0000 C 0 0 0.8486 -1.8086 0.0000 C 0 0 0.8486 -3.3094 0.0000 C 0 0 2.1485 -4.0593 0.0000 C 0 0 2.1490 -5.5594 0.0000 C 0 0 3.4483 -6.3089 0.0000 C 0 0 4.7471 -5.5585 0.0000 C 0 0 4.7466 -4.0585 0.0000 C 0 0 3.4473 -3.3089 0.0000 C 0 0 -0.4513 -2.5594 0.0000 C 0 0 -1.7501 -3.3098 0.0000 C 0 0 -3.0494 -2.5603 0.0000 C 0 0 -3.0499 -1.0603 0.0000 C 0 0 -1.7511 -0.3098 0.0000 C 0 0 -0.4518 -1.0594 0.0000 C 0 0 -0.4507 -4.0606 0.0000 N 0 0 -0.0728 -5.4990 0.0000 C 0 0 -1.3443 -6.2947 0.0000 C 0 0 -2.4940 -5.3313 0.0000 N 0 0 -1.9330 -3.9401 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 8 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 8 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 21 1 0 M END > SAM001247056 > Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4 > CPD000058306 > CPD000058306 CLOTRIMAZOLE > 2812 > NGP-001-01 > 46386926 > C22H17ClN2 > 344.8444 > 344.8444 > 344.1080 > Tocris Cookson Ltd. > 101397 > 99.7 > SUPPLIER_QC_DATA > 16-NOV-2007 > C06 > DMSO > 10.0 > mM > 50.0 > uL > 0 > 2 > 1 > 4 > 17.82 > 5.48 > -5.39 $$$$ SciTegic01250816132D 27 30 0 0 0 0 999 V2000 2.7672 -10.3469 0.0000 C 0 0 1.7643 -9.6881 0.0000 C 0 0 1.8497 -8.1897 0.0000 O 0 0 0.5953 -7.3657 0.0000 C 0 0 -0.4766 -7.9053 0.0000 O 0 0 0.6808 -5.8673 0.0000 N 0 0 -0.5718 -5.0420 0.0000 C 0 0 -0.4833 -3.5446 0.0000 C 0 0 0.8607 -2.8697 0.0000 C 0 0 0.8711 -1.3689 0.0000 C 0 0 2.2245 -0.7311 0.0000 C 0 0 3.3446 -1.7734 0.0000 C 0 0 4.7913 -1.3067 0.0000 C 0 0 5.1180 0.0933 0.0000 C 0 0 6.2657 0.4437 0.0000 Cl 0 0 4.0135 1.1200 0.0000 C 0 0 2.5823 0.7000 0.0000 C 0 0 1.6490 1.9290 0.0000 C 0 0 0.1244 1.9290 0.0000 C 0 0 -0.7934 0.7623 0.0000 C 0 0 -2.2245 1.1978 0.0000 C 0 0 -3.3290 0.1556 0.0000 C 0 0 -3.0179 -1.2445 0.0000 C 0 0 -1.5712 -1.7423 0.0000 N 0 0 -0.4667 -0.7156 0.0000 C 0 0 2.1103 -3.6979 0.0000 C 0 0 2.0218 -5.1953 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 10 1 0 25 20 1 0 9 26 1 0 26 27 1 0 27 6 1 0 M END > SAM001246987 > CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc4cccnc24)CC1 > CPD000058255 > CPD000058255 LORATADINE > 3957 > NGP-001-01 > 46386837 > C22H23ClN2O2 > 382.8912 > 382.8912 > 382.1448 > Tocris Cookson Ltd. > 100099 > 99.8 > SUPPLIER_QC_DATA > 16-NOV-2007 > D06 > DMSO > 10.0 > mM > 50.0 > uL > 0 > 4 > 2 > 4 > 42.43 > 4.82 > -4.40 $$$$ SciTegic01250816132D 15 14 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 N 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 7.6933 -0.6789 0.0000 O 0 0 7.6933 -1.8789 0.0000 S 0 0 6.6539 -2.4786 0.0000 O 0 0 8.7327 -2.4786 0.0000 O 0 0 7.6933 -3.0789 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 M END > SAM001247037 > NNCCc1ccccc1.OS(=O)(=O)O > CPD000058500 > CPD000058500 PHENELZINE SULFATE SALT > 61100 > NGP-001-01 > 46386907 > C8H12N2.H2O4S > 234.2759 > 136.1974 > 136.1000 > Tocris Cookson Ltd. > 100790 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > E06 > DMSO > 10.0 > mM > 50.0 > uL > 3 > 2 > 2 > 1 > 38.05 > 1.21 > -1.10 $$$$ SciTegic01250816132D 16 16 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 O 0 0 -3.6267 -2.9927 0.0000 C 0 0 -4.6688 -3.5878 0.0000 F 0 0 -2.5905 -3.5979 0.0000 F 0 0 -3.6326 -4.1927 0.0000 F 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 6.5896 -1.4901 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 7 13 1 0 13 14 2 0 14 4 1 0 14 15 1 0 15 2 1 0 M END > SAM001246997 > Nc1nc2ccc(OC(F)(F)F)cc2s1.Cl- > CPD000449311 > CPD000449311 Riluzole > 6419992 > NGP-001-01 > 46386847 > C8H5F3N2OS.HCl > 270.6570 > 234.1961 > 234.0074 > Tocris Cookson Ltd. > 100955 > 99.5 > SUPPLIER_QC_DATA > 16-NOV-2007 > F06 > DMSO > 9.9 > mM > 50.0 > uL > 2 > 3 > 1 > 2 > 48.14 > 2.83 > -3.79 $$$$ SciTegic01250816132D 33 38 0 0 0 0 999 V2000 -5.4055 -3.1184 0.0000 O 0 0 -4.8400 -2.0600 0.0000 C 0 0 -5.6600 -0.7600 0.0000 C 0 0 -4.9100 0.5000 0.0000 C 0 0 -3.4100 0.5000 0.0000 C 0 0 -2.6900 1.8200 0.0000 C 0 0 -1.2200 1.8400 0.0000 C 0 0 3 0 0 0 -0.5200 3.1200 0.0000 N 0 0 0.5934 4.0841 0.0000 C 0 0 0.3137 5.5586 0.0000 C 0 0 0.8205 6.8867 0.0000 C 0 0 -0.6521 6.6016 0.0000 C 0 0 -2.0900 3.1200 0.0000 C 0 0 -2.0900 0.3800 0.0000 C 0 0 -1.1700 -0.7500 0.0000 C 0 0 1 0 0 0 -0.3700 -1.9700 0.0000 C 0 0 1 0 0 0 -1.8000 -3.0200 0.0000 O 0 0 -3.3400 -2.0200 0.0000 C 0 0 -2.5800 -0.7500 0.0000 C 0 0 -0.4300 0.5600 0.0000 C 0 0 2 0 0 0 0.0789 1.6468 0.0000 O 0 0 1.0500 0.5600 0.0000 C 0 0 1.8500 -0.7000 0.0000 C 0 0 1.1300 -1.9700 0.0000 C 0 0 2.1500 -3.1800 0.0000 N 0 0 3.6000 -2.4800 0.0000 C 0 0 5.0500 -3.0400 0.0000 C 0 0 6.3000 -2.0400 0.0000 C 0 0 6.0600 -0.5200 0.0000 C 0 0 4.5900 0.0400 0.0000 C 0 0 3.3800 -0.9400 0.0000 C 0 0 11.3000 1.7583 0.0000 O 0 0 8.8000 1.7583 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 6 1 4 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 10 1 0 8 13 1 0 13 14 1 0 15 14 1 1 15 16 1 0 16 17 1 6 17 18 1 0 18 2 1 0 18 19 2 0 19 5 1 0 19 15 1 0 15 20 1 0 20 7 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 2 0 24 16 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 23 1 0 31 26 1 0 M END > SAM001247004 > Oc1ccc2CC3N(CC4CC4)CC[C@]5([C@H]6Oc1c25)[C@@]3(O)Cc7c6[nH]c8ccccc78.O.Cl- > CPD000449312 > CPD000449312 Naltrindole > 23581811 > NGP-001-01 > 46386854 > C26H26N2O3.1H2O.HCl > 477.9894 > 414.5056 > 414.1943 > Tocris Cookson Ltd. > 101181 > 100.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > G06 > DMSO > 10.0 > mM > 50.0 > uL > 3 > 5 > 1 > 8 > 68.72 $$$$ SciTegic01250816132D 11 12 0 0 0 0 999 V2000 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 3.9511 -0.8815 0.0000 N 0 0 2.5987 -1.5004 0.0000 C 0 0 3 0 0 0 2.7343 -2.9815 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 4 6 1 4 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > SAM001247026 > C1CNC(C1)c2cccnc2 > CPD000449277 > CPD000449277 Nornicotine > 412 > NGP-001-01 > 46386896 > C9H12N2 > 148.2084 > 148.2084 > 148.1000 > Tocris Cookson Ltd. > 100188 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > H06 > DMSO > 10.0 > mM > 50.0 > uL > 1 > 2 > 1 > 2 > 24.92 > 0.66 > -0.78 $$$$ SciTegic01250816132D 21 21 0 0 0 0 999 V2000 10.1394 -1.3343 0.0000 C 0 0 9.0990 -0.7364 0.0000 N 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3092 -5.2494 0.0000 C 0 0 -2.6108 -5.9949 0.0000 C 0 0 -3.9072 -5.2404 0.0000 C 0 0 -3.9020 -3.7404 0.0000 C 0 0 -2.6004 -2.9949 0.0000 C 0 0 12.9003 -2.2475 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > SAM001247052 > CNCCCCOc1ccccc1Cc2ccccc2.Cl- > CPD000449269 > CPD000449269 Bifemelane > 6917789 > NGP-001-01 > 46386922 > C18H23NO.HCl > 305.8490 > 269.3881 > 269.1779 > Tocris Cookson Ltd. > 100103 > 99.8 > SUPPLIER_QC_DATA > 16-NOV-2007 > A07 > DMSO > 10.0 > mM > 50.0 > uL > 1 > 2 > 4 > 2 > 21.26 $$$$ SciTegic01250816132D 20 23 0 0 0 0 999 V2000 2.9760 -1.9598 0.0000 N 0 0 1.9399 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -4.2950 0.7495 0.0000 Cl 0 0 -1.9399 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0746 1.1530 0.0000 N 0 0 1.9399 0.1464 0.0000 N 0 0 3.1953 3.8295 0.0000 C 0 0 4.6550 4.0890 0.0000 C 0 0 4.8432 5.5772 0.0000 C 0 0 3.4861 6.2161 0.0000 C 0 0 2.4591 5.1228 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 2 1 0 15 11 1 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 16 1 0 M END > SAM001246973 > Nc1nc2ccc(Cl)cc2c3nc(nn13)c4ccco4 > CPD000449284 > CPD000449284 CGS 15943 > 2690 > NGP-001-01 > 46386800 > C13H8ClN5O > 285.6929 > 285.6929 > 285.0417 > Tocris Cookson Ltd. > 100341 > 99.8 > SUPPLIER_QC_DATA > 16-NOV-2007 > B07 > DMSO > 10.0 > mM > 50.0 > uL > 2 > 6 > 1 > 4 > 82.24 > 3.08 > -3.14 $$$$ SciTegic01250816132D 26 25 0 0 0 0 999 V2000 8.8387 -0.8872 0.0000 C 0 0 7.8003 -1.4887 0.0000 N 0 0 7.8024 -2.6887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.3421 -3.1476 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6109 -7.4996 0.0000 C 0 0 -3.9099 -8.2497 0.0000 C 0 0 -3.9099 -9.7497 0.0000 C 0 0 -2.6109 -10.4997 0.0000 C 0 0 -1.3119 -9.7497 0.0000 C 0 0 -1.3118 -8.2497 0.0000 C 0 0 14.0990 -4.4998 0.0000 O 0 0 11.5990 -4.4998 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 M END > SAM001246974 > CN(C)CCCSc1ccccc1NC(=O)/C=C/c2ccccc2.O.Cl- > CPD000449287 > CPD000449287 Cinanserin > 23581800 > NGP-001-01 > 46386801 > C20H24N2OS.0.25H2O.HCl > 381.4495 > 340.4848 > 340.1609 > Tocris Cookson Ltd. > 100354 > 99.5 > SUPPLIER_QC_DATA > 16-NOV-2007 > C07 > DMSO > 10.0 > mM > 50.0 > uL > 1 > 3 > 6 > 2 > 32.34 $$$$ SciTegic01250816132D 33 34 0 0 1 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1 0 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3070 5.2502 0.0000 C 0 0 -2.6078 5.9988 0.0000 O 0 0 -2.6109 7.4996 0.0000 C 0 0 -3.9100 8.2496 0.0000 C 0 0 -3.9100 9.7496 0.0000 C 0 0 -2.6110 10.4997 0.0000 C 0 0 -2.6110 11.6997 0.0000 F 0 0 -1.3119 9.7497 0.0000 C 0 0 -1.3119 8.2497 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 0 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.3421 -3.1476 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -0.0079 -6.0003 0.0000 C 0 0 -0.0080 -7.5003 0.0000 C 0 0 1.0312 -8.1004 0.0000 Cl 0 0 -1.3070 -8.2503 0.0000 C 0 0 -1.3071 -9.4503 0.0000 N 0 0 -2.6060 -7.5003 0.0000 C 0 0 -2.6060 -6.0003 0.0000 C 0 0 -3.9073 -5.2526 0.0000 O 0 0 -4.9457 -5.8540 0.0000 C 0 0 6.3990 1.1247 0.0000 O 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 10 1 0 5 17 1 0 17 18 1 0 18 19 1 0 19 3 1 0 19 20 1 6 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 30 23 1 0 30 31 1 0 31 32 1 0 M END > SAM001246975 > CO[C@H]1CN(CCCOc2ccc(F)cc2)CC[C@H]1NC(=O)c3cc(Cl)c(N)cc3OC.O > CPD000449272 > CPD000449272 Cisapride > 6917697 > NGP-001-01 > 46386802 > C23H29ClFN3O4.H2O > 483.9694 > 465.9541 > 465.1830 > Tocris Cookson Ltd. > 100112 > 99.5 > SUPPLIER_QC_DATA > 16-NOV-2007 > D07 > DMSO > 10.5 > mM > 50.0 > uL > 3 > 7 > 7 > 3 > 86.05 $$$$ SciTegic01250816132D 20 21 0 0 1 0 999 V2000 3.3606 -2.8684 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2 0 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2 0 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 2.1749 2.6315 0.0000 C 0 0 1.2517 3.8078 0.0000 C 0 0 1.8114 5.1995 0.0000 C 0 0 3.2965 5.4106 0.0000 C 0 0 3.7442 6.5239 0.0000 Cl 0 0 4.2218 4.2301 0.0000 C 0 0 5.4099 4.3989 0.0000 Cl 0 0 3.6621 2.8384 0.0000 C 0 0 8.2076 1.9368 0.0000 Cl 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 3 1 0 11 6 1 0 5 12 1 6 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 2 0 19 12 1 0 M END > SAM001246981 > CN[C@@H]1C[C@H](c2ccccc12)c3ccc(Cl)c(Cl)c3.Cl- > CPD000449273 > CPD000449273 Indatraline > 10314472 > NGP-001-01 > 46386808 > C16H15Cl2N.HCl > 328.6696 > 292.2087 > 291.0581 > Tocris Cookson Ltd. > 100118 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > E07 > DMSO > 10.0 > mM > 50.0 > uL > 1 > 1 > 2 > 3 > 12.03 > 4.62 > -5.96 $$$$ SciTegic01250816132D 27 29 0 0 0 0 999 V2000 8.5877 10.2349 0.0000 Cl 0 0 9.2047 9.2057 0.0000 C 0 0 10.7045 9.2304 0.0000 C 0 0 11.4758 7.9439 0.0000 C 0 0 10.7473 6.6327 0.0000 C 0 0 9.2474 6.6079 0.0000 C 0 0 8.4762 7.8945 0.0000 C 0 0 8.5164 5.2972 0.0000 N 0 0 9.2857 4.0094 0.0000 C 0 0 8.5551 2.6994 0.0000 C 0 0 7.0552 2.6770 0.0000 N 0 0 6.3215 1.3677 0.0000 C 0 0 4.8208 1.3475 0.0000 C 0 0 4.0872 0.0382 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 6.2860 3.9648 0.0000 C 0 0 7.0166 5.2749 0.0000 C 0 0 13.9758 3.9324 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 17 1 0 22 23 1 0 23 15 1 0 23 24 2 0 11 25 1 0 25 26 1 0 26 8 1 0 M END > SAM001247045 > Clc1cccc(c1)N2CCN(CCCn3nc4ccccn4c3=O)CC2.Cl- > CPD000058520 > CPD000058520 TRAZODONE HYDROCHLORIDE > 62935 > NGP-001-01 > 46386915 > C19H22ClN5O.HCl > 408.3318 > 371.8709 > 371.1512 > Tocris Cookson Ltd. > 100843 > 99.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > F07 > DMSO > 10.0 > mM > 50.0 > uL > 0 > 6 > 3 > 4 > 45.78 > 2.98 > -3.33 $$$$ SciTegic01250816132D 30 31 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 N 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 O 0 0 -3.9072 -2.7019 0.0000 C 0 0 3.8926 1.4990 0.0000 N 0 0 5.1929 0.7510 0.0000 C 0 0 6.4908 1.5029 0.0000 C 0 0 6.4885 3.0029 0.0000 N 0 0 5.1883 3.7510 0.0000 C 0 0 3.8904 2.9990 0.0000 C 0 0 7.7856 3.7580 0.0000 C 0 0 8.8267 3.1614 0.0000 O 0 0 7.7811 5.2588 0.0000 C 0 0 8.9903 6.1247 0.0000 C 0 0 8.5197 7.5489 0.0000 C 0 0 7.0197 7.5415 0.0000 C 0 0 6.5633 6.1126 0.0000 O 0 0 14.0877 2.2731 0.0000 O 0 0 11.5877 2.2731 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 5 1 0 11 12 1 0 12 13 2 0 13 3 1 0 13 14 1 0 14 15 1 0 7 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 24 1 0 M END > SAM001246995 > COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccco4.O.Cl- > CPD000449301 > CPD000449301 Prazosin > 19846442 > NGP-001-01 > 46386845 > C19H21N5O4.0.75H2O.HCl > 433.3805 > 383.4081 > 383.1593 > Tocris Cookson Ltd. > 100730 > 99.6 > SUPPLIER_QC_DATA > 16-NOV-2007 > G07 > DMSO > 10.0 > mM > 50.0 > uL > 2 > 9 > 4 > 4 > 106.95 > 1.75 > -2.75 $$$$ SciTegic01250816132D 29 30 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 N 0 0 -1.2978 -3.7529 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 N 0 0 0.0102 -7.5017 0.0000 C 0 0 1.3123 -8.2482 0.0000 C 0 0 1.3177 -9.7490 0.0000 C 0 0 2.6197 -10.4955 0.0000 N 0 0 2.6252 -11.9963 0.0000 C 0 0 1.3274 -12.7485 0.0000 C 0 0 1.3298 -14.2485 0.0000 C 0 0 0.2915 -14.8502 0.0000 O 0 0 2.6300 -14.9964 0.0000 N 0 0 2.6320 -16.1964 0.0000 C 0 0 3.9279 -14.2443 0.0000 C 0 0 4.9681 -14.8426 0.0000 O 0 0 3.9254 -12.7443 0.0000 N 0 0 4.9637 -12.1426 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 7.7288 -7.4986 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 25 17 1 0 25 26 1 0 12 27 1 0 27 28 1 0 28 9 1 0 M END > SAM001247001 > COc1ccccc1N2CCN(CCCNc3cc(=O)n(C)c(=O)n3C)CC2.Cl- > CPD000058525 > CPD000058525 URAPIDIL HYDROCHLORIDE > 167980 > NGP-001-01 > 46386851 > C20H29N5O3.HCl > 423.9446 > 387.4837 > 387.2270 > Tocris Cookson Ltd. > 100121 > 99.7 > SUPPLIER_QC_DATA > 16-NOV-2007 > H07 > DMSO > 10.0 > mM > 50.0 > uL > 1 > 8 > 5 > 3 > 71.74 > 1.69 > -2.84 $$$$ SciTegic01250816132D 13 14 0 0 1 0 999 V2000 4.1955 0.2934 0.0000 C 0 0 3.9511 -0.8815 0.0000 N 0 0 2.5987 -1.5004 0.0000 C 0 0 1 0 0 0 2.7343 -2.9815 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 6.1467 -1.8743 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 6 7 2 0 3 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > SAM001247007 > CN1[C@@H](CCC1=O)c2cccnc2 > CPD000449278 > CPD000449278 (-)-Cotinine > 854019 > NGP-001-01 > 46386857 > C10H12N2O > 176.2188 > 176.2188 > 176.0949 > Tocris Cookson Ltd. > 100252 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > A08 > DMSO > 10.0 > mM > 50.0 > uL > 0 > 3 > 1 > 2 > 33.20 > 0.39 > -0.21 $$$$ SciTegic01250816132D 7 7 0 0 1 0 999 V2000 1.4553 -2.0031 0.0000 N 0 0 0.7500 -1.0323 0.0000 C 0 0 2 0 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 O 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 6 7 2 0 M END > SAM001247014 > N[C@@H]1CONC1=O > CPD000058313 > CPD000058313 D-CYCLOSERINE > 6234 > NGP-001-01 > 46386864 > C3H6N2O2 > 102.0932 > 102.0932 > 102.0429 > Tocris Cookson Ltd. > 101840 > 99.7 > SUPPLIER_QC_DATA > 16-NOV-2007 > B08 > DMSO > 10.0 > mM > 50.0 > uL > 3 > 4 > 0 > 1 > 64.35 > -2.31 > 0.89 $$$$ SciTegic01250816132D 30 29 0 0 0 0 999 V2000 6.2253 -8.1139 0.0000 C 0 0 5.1873 -7.5117 0.0000 O 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.8999 -0.7576 0.0000 N 0 0 5.1972 -1.5121 0.0000 O 0 0 6.4998 -0.7667 0.0000 C 0 0 7.7972 -1.5212 0.0000 C 0 0 8.8387 -0.9251 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 C 0 0 -2.5996 2.7004 0.0000 F 0 0 -3.6378 0.9001 0.0000 F 0 0 -3.6383 2.0999 0.0000 F 0 0 12.8998 -1.0568 0.0000 O 0 0 12.8998 -2.2568 0.0000 C 0 0 11.8604 -2.8565 0.0000 O 0 0 14.1998 -3.0068 0.0000 C 0 0 15.4998 -2.2568 0.0000 C 0 0 15.5012 -0.7560 0.0000 C 0 0 16.5406 -0.1563 0.0000 O 0 0 14.4623 -0.1553 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 28 30 1 0 M END > SAM001246977 > COCCCCC(=NOCCN)c1ccc(cc1)C(F)(F)F.OC(=O)/C=C\C(=O)O > CPD000466268 > CPD000466268 Fluvoxamine > 5281089 > NGP-001-01 > 46386804 > C15H21F3N2O2.C4H4O4 > 434.4125 > 318.3405 > 318.1555 > Tocris Cookson Ltd. > 100328 > 100.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > C08 > DMSO > 7.7 > mM > 50.0 > uL > 2 > 4 > 6 > 1 > 56.84 > 2.89 > -4.64 $$$$ SciTegic01250816132D 22 23 0 0 0 0 999 V2000 -1.7877 -7.0473 0.0000 C 0 0 -1.7750 -5.8473 0.0000 N 0 0 -2.8080 -5.2367 0.0000 C 0 0 -0.4678 -5.1099 0.0000 C 0 0 -0.4519 -3.6092 0.0000 C 0 0 0.8553 -2.8717 0.0000 C 0 0 0.8711 -1.3689 0.0000 C 0 0 2.2245 -0.7311 0.0000 C 0 0 3.3446 -1.7734 0.0000 C 0 0 4.7913 -1.3067 0.0000 C 0 0 5.1180 0.0933 0.0000 C 0 0 4.0135 1.1200 0.0000 C 0 0 2.5823 0.7000 0.0000 C 0 0 1.6490 1.9290 0.0000 C 0 0 0.1244 1.9290 0.0000 O 0 0 -0.7934 0.7623 0.0000 C 0 0 -2.2245 1.1978 0.0000 C 0 0 -3.3290 0.1556 0.0000 C 0 0 -3.0179 -1.2445 0.0000 C 0 0 -1.5712 -1.7423 0.0000 C 0 0 -0.4667 -0.7156 0.0000 C 0 0 7.6180 -2.7095 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 7 1 0 21 16 1 0 M END > SAM001246976 > CN(C)CC/C=C\1/c2ccccc2COc3ccccc13.Cl- > CPD000449270 > CPD000449270 Doxepin > 5281088 > NGP-001-01 > 46386803 > C19H21NO.HCl > 315.8440 > 279.3831 > 279.1623 > Tocris Cookson Ltd. > 100107 > 100.0 > SUPPLIER_QC_DATA > 16-NOV-2007 > D08 > DMSO > 10.0 > mM > 50.0 > uL > 0 > 2 > 2 > 3 > 12.47 $$$$ SciTegic01250816132D 29 31 0 0 0 0 999 V2000 6.2917 8.0488 0.0000 C 0 0 5.2468 7.4587 0.0000 N 0 0 3.9549 8.2209 0.0000 C 0 0 2.6489 7.4832 0.0000 C 0 0 2.6346 5.9832 0.0000 N 0 0 1.3293 5.2425 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 S 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 5.1965 1.5005 0.0000 C 0 0 6.2361 0.9011 0.0000 F 0 0 5.1961 2.7005 0.0000 F 0 0 6.2355 2.1010 0.0000 F 0 0 3.9266 5.2210 0.0000 C 0 0 5.2327 5.9587 0.0000 C 0 0 9.0536 3.3604 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 9 1 0 22 17 1 0 20 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 5 27 1 0 27 28 1 0 28 2 1 0 M END > SAM001247046 > CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1.Cl- > CPD000059133 > CPD000059133 TRIFLUOPERAZINE DIHYDROCHLORIDE > 2913535 > NGP-001-01 > 46386916 > C21H24F3N3S.2HCl > 480.4202 > 407.4984 > 407.1643 > Tocris Cookson Ltd. > 100741 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > E08 > DMSO > 10.0 > mM > 50.0 > uL > 0 > 3 > 3 > 4 > 9.72 > 4.88 > -4.65 $$$$ SciTegic01250816132D 29 31 0 0 0 0 999 V2000 2.3844 3.5510 0.0000 C 0 0 1.3400 2.9600 0.0000 N 0 0 -0.1900 2.9600 0.0000 C 0 0 -0.1200 0.2700 0.0000 C 0 0 0.7000 -0.8000 0.0000 C 0 0 1 0 0 0 1.4800 -2.0400 0.0000 C 0 0 2.9700 -2.0400 0.0000 C 0 0 3.6800 -0.7900 0.0000 C 0 0 2.9000 0.5000 0.0000 C 0 0 1.4200 0.4600 0.0000 C 0 0 2 0 0 0 0.6500 1.7000 0.0000 C 0 0 2 0 0 0 -0.7800 1.6800 0.0000 C 0 0 -1.4800 0.3900 0.0000 C 0 0 -2.9600 0.3900 0.0000 C 0 0 -3.6900 -0.8600 0.0000 C 0 0 -2.8900 -2.1300 0.0000 C 0 0 -3.4594 -3.1863 0.0000 O 0 0 -1.4200 -2.1000 0.0000 C 0 0 -0.6700 -0.8400 0.0000 C 0 0 10.0800 1.7150 0.0000 O 0 0 10.0800 0.5150 0.0000 C 0 0 3 0 0 0 8.7800 -0.2350 0.0000 C 0 0 3 0 0 0 8.7800 -1.4350 0.0000 O 0 0 7.4800 0.5150 0.0000 C 0 0 6.4406 -0.0847 0.0000 O 0 0 7.4800 1.7150 0.0000 O 0 0 11.3800 -0.2350 0.0000 C 0 0 12.4194 0.3647 0.0000 O 0 0 11.3800 -1.4350 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 5 1 0 10 11 1 0 11 2 1 0 11 12 1 6 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 19 5 1 0 21 20 1 4 21 22 1 0 22 23 1 4 22 24 1 0 24 25 2 0 24 26 1 0 21 27 1 0 27 28 2 0 27 29 1 0 M END > SAM001247023 > CN1CC[C@]23CCCC[C@@H]3[C@@H]1Cc4ccc(O)cc42.OC(C(O)C(=O)O)C(=O)O > CPD000058908 > CPD000058908 (+)-3-HYDROXY-N-METHYLMORPHINAN D-TARTRATE > 5388990 > NGP-001-01 > 46386873 > C17H23NO.C4H6O6 > 407.4655 > 257.3771 > 257.1779 > Tocris Cookson Ltd. > 100721 > 99.9 > SUPPLIER_QC_DATA > 16-NOV-2007 > F08 > DMSO > 7.6 > mM > 50.0 > uL > 1 > 2 > 0 > 4 > 23.47 > 3.29 > -3.16 $$$$ SciTegic01250816132D 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 > CPD000449329 L-Ornithine, N5-[imino(methylamino)methyl]-[CAS] > 135242 > NGP-001-01 > 46386919 > C7H16N4O2.C2H4O2 > 248.2826 > 188.2306 > 188.1273 >