smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H]1CNc2ccc([N+](=O)[O-])cc21 234063475 325631270 /nfs/dbraw/zinc/63/12/70/325631270.db2.gz UENAZBZJMJUDFU-ZETCQYMHSA-N 0 0 192.218 2.514 20 5 AFBDRN CC(C)Nc1ccc([N+](=O)[O-])cc1F 20474724 343073907 /nfs/dbraw/zinc/07/39/07/343073907.db2.gz AQZXJJPQJNCUPK-UHFFFAOYSA-N 0 0 198.197 2.554 20 5 AFBDRN Cc1c(F)cc(Cl)cc1[N+](=O)[O-] 44184802 343261843 /nfs/dbraw/zinc/26/18/43/343261843.db2.gz YSOBDYQLSRVAOD-UHFFFAOYSA-N 0 0 189.573 2.696 20 5 in-vitro AFBDRN CCc1c[nH]c2c([N+](=O)[O-])cccc12 89203988 343673450 /nfs/dbraw/zinc/67/34/50/343673450.db2.gz VRSYXTAFJJYROY-UHFFFAOYSA-N 0 0 190.202 2.639 20 5 AFBDRN Cc1cc(F)c([N+](=O)[O-])c(C)c1C 98177654 343705967 /nfs/dbraw/zinc/70/59/67/343705967.db2.gz MVYZTPQLZPCCBI-UHFFFAOYSA-N 0 0 183.182 2.659 20 5 AFBDRN CCCOc1cccc([N+](=O)[O-])c1C 89157197 167020564 /nfs/dbraw/zinc/02/05/64/167020564.db2.gz TUFQHMMBJKFOJT-UHFFFAOYSA-N 0 0 195.218 2.692 20 5 AFBDRN CCNc1cc([N+](=O)[O-])c(C)cc1C 96033150 167305781 /nfs/dbraw/zinc/30/57/81/167305781.db2.gz CUDCWQKUIKGIEB-UHFFFAOYSA-N 0 0 194.234 2.643 20 5 AFBDRN CCn1ccc2c([N+](=O)[O-])cccc21 126598774 167804803 /nfs/dbraw/zinc/80/48/03/167804803.db2.gz KYHWOTSHMZSQMZ-UHFFFAOYSA-N 0 0 190.202 2.569 20 5 AFBDRN COc1ccc([N+](=O)[O-])cc1C(C)C 21987977 168260823 /nfs/dbraw/zinc/26/08/23/168260823.db2.gz CFNOXOUAIAUFMI-UHFFFAOYSA-N 0 0 195.218 2.727 20 5 in-vitro AFBDRN CSc1cc(C)c(C)c([N+](=O)[O-])c1 216636517 168309583 /nfs/dbraw/zinc/30/95/83/168309583.db2.gz YNBNESRUDOIDSP-UHFFFAOYSA-N 0 0 197.259 2.934 20 5 in-vitro AFBDRN Cc1cc(Cl)c([N+](=O)[O-])cc1F 98177656 168759280 /nfs/dbraw/zinc/75/92/80/168759280.db2.gz HSYSLVSKIBTKMJ-UHFFFAOYSA-N 0 0 189.573 2.696 20 5 AFBDRN Cc1cc2ncsc2cc1[N+](=O)[O-] 45236289 168791823 /nfs/dbraw/zinc/79/18/23/168791823.db2.gz FQRUUALTBAQUOP-UHFFFAOYSA-N 0 0 194.215 2.513 20 5 AFBDRN Cc1ccc([N+](=O)[O-])c(C)c1C 39133590 168845078 /nfs/dbraw/zinc/84/50/78/168845078.db2.gz HBPWZZBSVWZXTN-UHFFFAOYSA-N 0 0 165.192 2.520 20 5 AFBDRN Nc1ccc2cc3ccccc3nc2c1 5935126 169294506 /nfs/dbraw/zinc/29/45/06/169294506.db2.gz GHCKERHPOQWERJ-UHFFFAOYSA-N 0 0 194.237 2.970 20 5 AFBDRN O=[N+]([O-])c1ccccc1NC1CCC1 44481289 169414647 /nfs/dbraw/zinc/41/46/47/169414647.db2.gz NPMKFQQJMYOLTP-UHFFFAOYSA-N 0 0 192.218 2.559 20 5 AFBDRN O=[N+]([O-])c1c(F)cc(F)cc1Cl 6091249 171019716 /nfs/dbraw/zinc/01/97/16/171019716.db2.gz MWYQVPGRHISKQU-UHFFFAOYSA-N 0 0 193.536 2.526 20 5 AFBDRN C=Cc1c(F)ccc([N+](=O)[O-])c1F 95642973 171136755 /nfs/dbraw/zinc/13/67/55/171136755.db2.gz NTFUUVUXZJOSPM-UHFFFAOYSA-N 0 0 185.129 2.516 20 5 AFBDRN O=[N+]([O-])c1cc(F)c2ccccc2c1 95829943 171139892 /nfs/dbraw/zinc/13/98/92/171139892.db2.gz MTSIRTDZHYZHBJ-UHFFFAOYSA-N 0 0 191.161 2.887 20 5 AFBDRN O=[N+]([O-])c1ccc2ccccc2c1F 95830021 171139992 /nfs/dbraw/zinc/13/99/92/171139992.db2.gz MHLZZAXGYDSTAK-UHFFFAOYSA-N 0 0 191.161 2.887 20 5 AFBDRN O=[N+]([O-])c1ccc2cc(Cl)[nH]c2c1 299890012 171188285 /nfs/dbraw/zinc/18/82/85/171188285.db2.gz SHSGHHJMFJVMDI-UHFFFAOYSA-N 0 0 196.593 2.730 20 5 AFBDRN CC1(Nc2ccccc2[N+](=O)[O-])CC1 228884625 344573445 /nfs/dbraw/zinc/57/34/45/344573445.db2.gz JOQKUOHGMOOZOK-UHFFFAOYSA-N 0 0 192.218 2.559 20 5 AFBDRN CCc1cc(Cl)ccc1[N+](=O)[O-] 38350550 325600688 /nfs/dbraw/zinc/60/06/88/325600688.db2.gz ZWKMZAZHKGXPBS-UHFFFAOYSA-N 0 0 185.610 2.811 20 5 AFBDRN CC[C@@H]1CNc2ccc([N+](=O)[O-])cc21 233932530 325631072 /nfs/dbraw/zinc/63/10/72/325631072.db2.gz UENAZBZJMJUDFU-SSDOTTSWSA-N 0 0 192.218 2.514 20 5 AFBDRN CCSCc1ccc([N+](=O)[O-])cc1 34562796 343121810 /nfs/dbraw/zinc/12/18/10/343121810.db2.gz YGESLTWVKQVGHW-UHFFFAOYSA-N 0 0 197.259 2.848 20 5 AFBDRN CC(C)Nc1ccc(F)c([N+](=O)[O-])c1 35224026 343130268 /nfs/dbraw/zinc/13/02/68/343130268.db2.gz YKFHWNXYPOGWSA-UHFFFAOYSA-N 0 0 198.197 2.554 20 5 AFBDRN Cc1c(NC(C)C)cccc1[N+](=O)[O-] 35224166 343130420 /nfs/dbraw/zinc/13/04/20/343130420.db2.gz JGCUXVJNBHDNAF-UHFFFAOYSA-N 0 0 194.234 2.724 20 5 AFBDRN CCCOc1ccc(C)cc1[N+](=O)[O-] 36448503 343145902 /nfs/dbraw/zinc/14/59/02/343145902.db2.gz PKZKAJZURUCKCJ-UHFFFAOYSA-N 0 0 195.218 2.692 20 5 AFBDRN CC(C)Nc1cc([N+](=O)[O-])ccc1F 37060518 343158069 /nfs/dbraw/zinc/15/80/69/343158069.db2.gz MVKJCCAADKTVQX-UHFFFAOYSA-N 0 0 198.197 2.554 20 5 AFBDRN Cc1cc(C)c2[nH]ccc2c1[N+](=O)[O-] 44700012 343268063 /nfs/dbraw/zinc/26/80/63/343268063.db2.gz MTODENNQRUCIFR-UHFFFAOYSA-N 0 0 190.202 2.693 20 5 in-vitro AFBDRN CCCOc1ccc(C)c([N+](=O)[O-])c1 90448989 343675613 /nfs/dbraw/zinc/67/56/13/343675613.db2.gz WCZYNYMYRMVSHM-UHFFFAOYSA-N 0 0 195.218 2.692 20 5 AFBDRN Cc1cc(C)c([N+](=O)[O-])c(C)c1F 98177653 343706004 /nfs/dbraw/zinc/70/60/04/343706004.db2.gz AZZZUUYOJHASHN-UHFFFAOYSA-N 0 0 183.182 2.659 20 5 AFBDRN CCCOc1cccc(C)c1[N+](=O)[O-] 113998652 343760775 /nfs/dbraw/zinc/76/07/75/343760775.db2.gz XXKXDPYZFPPWBK-UHFFFAOYSA-N 0 0 195.218 2.692 20 5 AFBDRN CCCOc1cc(C)ccc1[N+](=O)[O-] 113999164 343761024 /nfs/dbraw/zinc/76/10/24/343761024.db2.gz JNHCDSKTGVNFOG-UHFFFAOYSA-N 0 0 195.218 2.692 20 5 AFBDRN CCCOc1ccc(F)cc1[N+](=O)[O-] 115313178 343766772 /nfs/dbraw/zinc/76/67/72/343766772.db2.gz PAPAXBJEHMDNPB-UHFFFAOYSA-N 0 0 199.181 2.523 20 5 AFBDRN CCSCc1ccccc1[N+](=O)[O-] 115933349 343767848 /nfs/dbraw/zinc/76/78/48/343767848.db2.gz PDBNJEIBJRKTFT-UHFFFAOYSA-N 0 0 197.259 2.848 20 5 AFBDRN CCOc1ccc(CC)cc1[N+](=O)[O-] 213440329 344381304 /nfs/dbraw/zinc/38/13/04/344381304.db2.gz YTSBUUJNKNDOIJ-UHFFFAOYSA-N 0 0 195.218 2.556 20 5 AFBDRN CCCOc1cc([N+](=O)[O-])ccc1C 231541564 344654276 /nfs/dbraw/zinc/65/42/76/344654276.db2.gz TUNWHCCPWKDVEB-UHFFFAOYSA-N 0 0 195.218 2.692 20 5 AFBDRN O=[N+]([O-])c1ccc(OC2CCC2)cc1 238596487 344814891 /nfs/dbraw/zinc/81/48/91/344814891.db2.gz QPIVGXKRHQDXAR-UHFFFAOYSA-N 0 0 193.202 2.526 20 5 AFBDRN O=[N+]([O-])c1sccc1NC1CCC1 306208044 345097109 /nfs/dbraw/zinc/09/71/09/345097109.db2.gz ZYQJPJBPCSOBEP-UHFFFAOYSA-N 0 0 198.247 2.621 20 5 AFBDRN CS/C=C/c1ccc([N+](=O)[O-])o1 306494534 345367900 /nfs/dbraw/zinc/36/79/00/345367900.db2.gz XSOIFGRNCNMKKA-SNAWJCMRSA-N 0 0 185.204 2.522 20 5 AFBDRN O=[N+]([O-])c1ccc(NC2CCC2)s1 307053783 345781453 /nfs/dbraw/zinc/78/14/53/345781453.db2.gz KWTRFUSGWBRCHQ-UHFFFAOYSA-N 0 0 198.247 2.621 20 5 AFBDRN O=[N+]([O-])c1ccsc1NC1CCC1 307230854 345907969 /nfs/dbraw/zinc/90/79/69/345907969.db2.gz AUGXFTBEKOXNHW-UHFFFAOYSA-N 0 0 198.247 2.621 20 5 AFBDRN Cc1cc(Cl)cc(F)c1[N+](=O)[O-] 307307345 345960676 /nfs/dbraw/zinc/96/06/76/345960676.db2.gz DPOIBVZBUPKCJC-UHFFFAOYSA-N 0 0 189.573 2.696 20 5 AFBDRN CCNc1cc([N+](=O)[O-])ccc1CC 307419769 346031264 /nfs/dbraw/zinc/03/12/64/346031264.db2.gz LYHZCSZKAGTZEV-UHFFFAOYSA-N 0 0 194.234 2.589 20 5 AFBDRN Cc1cc(NC2CC2)c([N+](=O)[O-])s1 596055403 346872553 /nfs/dbraw/zinc/87/25/53/346872553.db2.gz IXDOWFGFYKNWAS-UHFFFAOYSA-N 0 0 198.247 2.539 20 5 AFBDRN O=[N+]([O-])c1ccc(CC2CC2)cc1 5513490 351344687 /nfs/dbraw/zinc/34/46/87/351344687.db2.gz GVEAGVFDOSZNJD-UHFFFAOYSA-N 0 0 177.203 2.547 20 5 AFBDRN CC(C)CNc1cccc([N+](=O)[O-])c1 35367409 351450258 /nfs/dbraw/zinc/45/02/58/351450258.db2.gz IXYWBWFURWYREI-UHFFFAOYSA-N 0 0 194.234 2.663 20 5 AFBDRN O=[N+]([O-])c1ccc(NC2CCC2)cc1 44481306 351538745 /nfs/dbraw/zinc/53/87/45/351538745.db2.gz HKWOGYWOBCZUDG-UHFFFAOYSA-N 0 0 192.218 2.559 20 5 AFBDRN CSCc1cccc([N+](=O)[O-])c1C 307679763 352031303 /nfs/dbraw/zinc/03/13/03/352031303.db2.gz NGSPVNGMROHKJM-UHFFFAOYSA-N 0 0 197.259 2.766 20 5 AFBDRN CCCOc1ccc([N+](=O)[O-])cc1C 611112442 352927635 /nfs/dbraw/zinc/92/76/35/352927635.db2.gz PLNFYLHJBDTCCJ-UHFFFAOYSA-N 0 0 195.218 2.692 20 5 AFBDRN CC[C@@H]1CNc2c1cccc2[N+](=O)[O-] 233932500 371724873 /nfs/dbraw/zinc/72/48/73/371724873.db2.gz VMYFDLQICQRSLI-SSDOTTSWSA-N 0 0 192.218 2.514 20 5 AFBDRN CC[C@H]1CNc2c1cccc2[N+](=O)[O-] 234063421 371724945 /nfs/dbraw/zinc/72/49/45/371724945.db2.gz VMYFDLQICQRSLI-ZETCQYMHSA-N 0 0 192.218 2.514 20 5 AFBDRN CCCOc1ccc([N+](=O)[O-])c(F)c1 82254394 631156808 /nfs/dbraw/zinc/15/68/08/631156808.db2.gz RDRWAMYDJLVUCE-UHFFFAOYSA-N 0 0 199.181 2.523 20 5 AFBDRN C=Cc1ccc([N+](=O)[O-])cc1C 39133643 537834633 /nfs/dbraw/zinc/83/46/33/537834633.db2.gz IQMPGUKEJYKIAY-UHFFFAOYSA-N 0 0 163.176 2.546 20 5 AFBDRN O=[N+]([O-])c1ccc(-c2ccoc2)cc1 167239050 538170204 /nfs/dbraw/zinc/17/02/04/538170204.db2.gz XRWJIHSUDFWYJJ-UHFFFAOYSA-N 0 0 189.170 2.855 20 5 AFBDRN O=[N+]([O-])c1c[nH]c2cc(Cl)ccc12 306724455 538309093 /nfs/dbraw/zinc/30/90/93/538309093.db2.gz UWTGKIOGWWZXIQ-UHFFFAOYSA-N 0 0 196.593 2.730 20 5 AFBDRN CC1(Nc2ccc([N+](=O)[O-])cc2)CC1 123291665 1169165482 /nfs/dbraw/zinc/16/54/82/1169165482.db2.gz YOIRUWOKKQJZOZ-UHFFFAOYSA-N 0 0 192.218 2.559 20 5 AFBDRN CCNc1c(C)ccc([N+](=O)[O-])c1C 306402287 1169476893 /nfs/dbraw/zinc/47/68/93/1169476893.db2.gz QOZDQZQPNGVCQD-UHFFFAOYSA-N 0 0 194.234 2.643 20 5 AFBDRN Cc1coc2ccc([N+](=O)[O-])cc12 39410220 572359396 /nfs/dbraw/zinc/35/93/96/572359396.db2.gz SXLMAPJOAHBIJZ-UHFFFAOYSA-N 0 0 177.159 2.649 20 5 AFBDRN O=[N+]([O-])c1c[nH]c2cccc(Cl)c12 306628306 572419091 /nfs/dbraw/zinc/41/90/91/572419091.db2.gz CNWSMCKDMGTKBS-UHFFFAOYSA-N 0 0 196.593 2.730 20 5 AFBDRN CS/C=C\c1ccc([N+](=O)[O-])o1 307941093 572807383 /nfs/dbraw/zinc/80/73/83/572807383.db2.gz XSOIFGRNCNMKKA-PLNGDYQASA-N 0 0 185.204 2.522 20 5 AFBDRN CCC[C@@H](CC)SCC[N+](=O)[O-] 901548426 582588265 /nfs/dbraw/zinc/58/82/65/582588265.db2.gz OXTJNUOHHNKMMI-MRVPVSSYSA-N 0 0 191.296 2.575 20 5 AFBDRN CCC[C@H](CC)SCC[N+](=O)[O-] 901548427 582588404 /nfs/dbraw/zinc/58/84/04/582588404.db2.gz OXTJNUOHHNKMMI-QMMMGPOBSA-N 0 0 191.296 2.575 20 5 AFBDRN CSCc1ccc(C)c([N+](=O)[O-])c1 865278055 583323488 /nfs/dbraw/zinc/32/34/88/583323488.db2.gz LHLGZWJYXCKDDX-UHFFFAOYSA-N 0 0 197.259 2.766 20 5 AFBDRN