smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=Cc1c(C)cccc1[N+](=O)[O-] 34478180 537792162 /nfs/dbraw/zinc/79/21/62/537792162.db2.gz IEWGQRBPVNRUCU-UHFFFAOYSA-N 0 0 163.176 2.546 10 5 AFBERN C=Cc1ccc(C)cc1[N+](=O)[O-] 39617833 537836368 /nfs/dbraw/zinc/83/63/68/537836368.db2.gz ATQSZXONXOKJRV-UHFFFAOYSA-N 0 0 163.176 2.546 10 5 AFBERN 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 10 5 AFBERN CCc1cccc2c([N+](=O)[O-])c[nH]c12 675067398 538450967 /nfs/dbraw/zinc/45/09/67/538450967.db2.gz CSPNHFNVQNJJHM-UHFFFAOYSA-N 0 0 190.202 2.639 10 5 AFBERN CCCC[C@H](C[N+](=O)[O-])c1ccc[nH]1 687759587 571960573 /nfs/dbraw/zinc/96/05/73/571960573.db2.gz HPKNKHXQRFWVTF-SECBINFHSA-N 0 0 196.250 2.565 10 5 AFBERN O=[N+]([O-])Cc1cccc2ccccc12 34622273 572007644 /nfs/dbraw/zinc/00/76/44/572007644.db2.gz RPGQJXGITZORAG-UHFFFAOYSA-N 0 0 187.198 2.617 10 5 AFBERN Cc1ccc([N+](=O)[O-])c2ccoc12 34568427 572096202 /nfs/dbraw/zinc/09/62/02/572096202.db2.gz IFJDKDUDQBYXLI-UHFFFAOYSA-N 0 0 177.159 2.649 10 5 AFBERN O=[N+]([O-])c1cccc2c1CCCCC2 144735754 572197269 /nfs/dbraw/zinc/19/72/69/572197269.db2.gz CQMMPSQJRROQIR-UHFFFAOYSA-N 0 0 191.230 2.864 10 5 AFBERN C/C(=C\c1c(F)cccc1F)[N+](=O)[O-] 42905435 572237095 /nfs/dbraw/zinc/23/70/95/572237095.db2.gz PAQCZMIUXGKASO-AATRIKPKSA-N 0 0 199.156 2.602 10 5 AFBERN C/C(=C\c1ccc(Cl)o1)[N+](=O)[O-] 42905743 572237601 /nfs/dbraw/zinc/23/76/01/572237601.db2.gz MBWWIYWQJKVKGN-SNAWJCMRSA-N 0 0 187.582 2.571 10 5 AFBERN CC/C(=C/[C@@H](C)C(C)C)[N+](=O)[O-] 308093431 572678977 /nfs/dbraw/zinc/67/89/77/572678977.db2.gz VTCZIXVNWQLAEV-WSQKDGNHSA-N 0 0 171.240 2.849 10 5 AFBERN CC/C(=C/[C@H](C)C(C)C)[N+](=O)[O-] 308093430 572679218 /nfs/dbraw/zinc/67/92/18/572679218.db2.gz VTCZIXVNWQLAEV-HWPCKVLBSA-N 0 0 171.240 2.849 10 5 AFBERN C/C=C/c1cc([N+](=O)[O-])ccc1F 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345901674 /nfs/dbraw/zinc/90/16/74/345901674.db2.gz JULKMINYWJPCFX-UHFFFAOYSA-N 0 0 179.219 2.774 10 5 AFBERN CSc1ccc(C)c([N+](=O)[O-])c1C 307292345 345951299 /nfs/dbraw/zinc/95/12/99/345951299.db2.gz KRURNMPMZPLBRK-UHFFFAOYSA-N 0 0 197.259 2.934 10 5 AFBERN CCOc1cc([N+](=O)[O-])c(C)cc1C 307337036 345979575 /nfs/dbraw/zinc/97/95/75/345979575.db2.gz OMFKKDDSDDAEDF-UHFFFAOYSA-N 0 0 195.218 2.610 10 5 AFBERN CSc1cc(C)cc([N+](=O)[O-])c1C 307403482 346021452 /nfs/dbraw/zinc/02/14/52/346021452.db2.gz BSQMRCUACYQHEN-UHFFFAOYSA-N 0 0 197.259 2.934 10 5 AFBERN CSc1c(C)ccc(C)c1[N+](=O)[O-] 307405623 346022374 /nfs/dbraw/zinc/02/23/74/346022374.db2.gz BOCWLQAHSQIZBT-UHFFFAOYSA-N 0 0 197.259 2.934 10 5 AFBERN CSc1cc([N+](=O)[O-])cc(C)c1C 307410072 346026309 /nfs/dbraw/zinc/02/63/09/346026309.db2.gz GKIHXAIFBURYOU-UHFFFAOYSA-N 0 0 197.259 2.934 10 5 AFBERN CCc1ccc(C)c(C)c1[N+](=O)[O-] 307449167 346047262 /nfs/dbraw/zinc/04/72/62/346047262.db2.gz NBNKYNJIKBHGBL-UHFFFAOYSA-N 0 0 179.219 2.774 10 5 AFBERN CCOc1c([N+](=O)[O-])ccc(C)c1C 307462267 346055033 /nfs/dbraw/zinc/05/50/33/346055033.db2.gz GJOTXGSUQJAWPA-UHFFFAOYSA-N 0 0 195.218 2.610 10 5 AFBERN CCc1cc(C)cc([N+](=O)[O-])c1C 307487484 346069778 /nfs/dbraw/zinc/06/97/78/346069778.db2.gz CNRUNXSDFFXOIF-UHFFFAOYSA-N 0 0 179.219 2.774 10 5 AFBERN C/C=C/CNc1ccsc1[N+](=O)[O-] 307506101 346079881 /nfs/dbraw/zinc/07/98/81/346079881.db2.gz LMCRLVHFTWMMGU-NSCUHMNNSA-N 0 0 198.247 2.644 10 5 AFBERN CCOc1cc(C)cc(C)c1[N+](=O)[O-] 307533829 346096343 /nfs/dbraw/zinc/09/63/43/346096343.db2.gz NRRHPTOOBYNUFO-UHFFFAOYSA-N 0 0 195.218 2.610 10 5 AFBERN CCOc1ccc(C)c([N+](=O)[O-])c1C 307668960 346173934 /nfs/dbraw/zinc/17/39/34/346173934.db2.gz LRAFDFWGLIRRPM-UHFFFAOYSA-N 0 0 195.218 2.610 10 5 AFBERN Cc1cc([N+](=O)[O-])sc1NC1CC1 307683553 346181428 /nfs/dbraw/zinc/18/14/28/346181428.db2.gz HIGRHOOGDKDJDN-UHFFFAOYSA-N 0 0 198.247 2.539 10 5 AFBERN C/C(=C\c1ccsc1C)[N+](=O)[O-] 308004204 346250342 /nfs/dbraw/zinc/25/03/42/346250342.db2.gz COBPZOCOIVJXLI-AATRIKPKSA-N 0 0 183.232 2.694 10 5 AFBERN O=[N+]([O-])c1cccc(SC2CC2)c1 584593254 346719403 /nfs/dbraw/zinc/71/94/03/346719403.db2.gz YKNZMBNCLJETSJ-UHFFFAOYSA-N 0 0 195.243 2.849 10 5 AFBERN C/C=C/[C@@H](C[N+](=O)[O-])c1cccs1 584609294 346725487 /nfs/dbraw/zinc/72/54/87/346725487.db2.gz FYSFXRHBNOWHNG-KHVHVRLGSA-N 0 0 197.259 2.685 10 5 AFBERN C/C=C/[C@H](C[N+](=O)[O-])c1cccs1 584609293 346725506 /nfs/dbraw/zinc/72/55/06/346725506.db2.gz FYSFXRHBNOWHNG-BYDTYLDUSA-N 0 0 197.259 2.685 10 5 AFBERN O=[N+]([O-])c1ccc(/C=C/Cl)cc1 584609315 346725585 /nfs/dbraw/zinc/72/55/85/346725585.db2.gz IGBFYZTZCSHLKJ-AATRIKPKSA-N 0 0 183.594 2.804 10 5 AFBERN C/C=C/[C@H](C[N+](=O)[O-])c1ccccc1 584609910 346725868 /nfs/dbraw/zinc/72/58/68/346725868.db2.gz ORDMOTOOFMMMLQ-SZHMKSFOSA-N 0 0 191.230 2.623 10 5 AFBERN C[C@@H](/C=C/C[N+](=O)[O-])C(C)(C)C 584609815 346725885 /nfs/dbraw/zinc/72/58/85/346725885.db2.gz YYBBWDWHAWXZRV-GJIOHYHPSA-N 0 0 171.240 2.502 10 5 AFBERN C[C@H](/C=C/C[N+](=O)[O-])C(C)(C)C 584609816 346725942 /nfs/dbraw/zinc/72/59/42/346725942.db2.gz YYBBWDWHAWXZRV-HQZHTGGTSA-N 0 0 171.240 2.502 10 5 AFBERN C/C=C/[C@@H](C[N+](=O)[O-])c1ccccc1 584609909 346725981 /nfs/dbraw/zinc/72/59/81/346725981.db2.gz ORDMOTOOFMMMLQ-GSQGTZRGSA-N 0 0 191.230 2.623 10 5 AFBERN O=[N+]([O-])c1ccc(/C=C/C(F)F)cc1 584609700 346726024 /nfs/dbraw/zinc/72/60/24/346726024.db2.gz WYEMNXAYYFMDCM-ZZXKWVIFSA-N 0 0 199.156 2.873 10 5 AFBERN CCCC[C@@H](C)/C=C/C[N+](=O)[O-] 584610043 346726424 /nfs/dbraw/zinc/72/64/24/346726424.db2.gz KZJDSLSUHLZPOG-VPIOIWJLSA-N 0 0 171.240 2.646 10 5 AFBERN CCCC[C@H](C)/C=C/C[N+](=O)[O-] 584610042 346726463 /nfs/dbraw/zinc/72/64/63/346726463.db2.gz KZJDSLSUHLZPOG-IWGCBNPKSA-N 0 0 171.240 2.646 10 5 AFBERN O=[N+]([O-])c1ccc([C@@H]2CC2(F)F)cc1 584612958 346728677 /nfs/dbraw/zinc/72/86/77/346728677.db2.gz YFTBQRSFDHCHFS-QMMMGPOBSA-N 0 0 199.156 2.717 10 5 AFBERN O=[N+]([O-])c1ccc([C@H]2CC2(F)F)cc1 584612957 346728688 /nfs/dbraw/zinc/72/86/88/346728688.db2.gz YFTBQRSFDHCHFS-MRVPVSSYSA-N 0 0 199.156 2.717 10 5 AFBERN CC(C)c1ccccc1[N+](C)(C)[O-] 584626610 346733157 /nfs/dbraw/zinc/73/31/57/346733157.db2.gz SJTABZXURJHNGL-UHFFFAOYSA-N 0 0 179.263 2.875 10 5 AFBERN CCCCCC[C@H](C)[N+](C)(C)[O-] 584657658 346744445 /nfs/dbraw/zinc/74/44/45/346744445.db2.gz BNOFOXJQUYOISZ-JTQLQIEISA-N 0 0 173.300 2.920 10 5 AFBERN CCCCCC[C@@H](C)[N+](C)(C)[O-] 584657663 346744583 /nfs/dbraw/zinc/74/45/83/346744583.db2.gz BNOFOXJQUYOISZ-SNVBAGLBSA-N 0 0 173.300 2.920 10 5 AFBERN CCC(CC)c1ccc([N+](=O)[O-])nc1 584880563 346747895 /nfs/dbraw/zinc/74/78/95/346747895.db2.gz GCWGGVSMMNZTKP-UHFFFAOYSA-N 0 0 194.234 2.893 10 5 AFBERN C/C=C\CNc1ccc([N+](=O)[O-])s1 599172534 346901808 /nfs/dbraw/zinc/90/18/08/346901808.db2.gz ORCJKJCTEGTKSN-IHWYPQMZSA-N 0 0 198.247 2.644 10 5 AFBERN C/C=C\CNc1sccc1[N+](=O)[O-] 599171884 346901918 /nfs/dbraw/zinc/90/19/18/346901918.db2.gz LLFZCTYPRZCNOP-IHWYPQMZSA-N 0 0 198.247 2.644 10 5 AFBERN C/C=C/CNc1sccc1[N+](=O)[O-] 599171891 346901923 /nfs/dbraw/zinc/90/19/23/346901923.db2.gz LLFZCTYPRZCNOP-NSCUHMNNSA-N 0 0 198.247 2.644 10 5 AFBERN C/C=C/CNc1ccc([N+](=O)[O-])s1 599172535 346902253 /nfs/dbraw/zinc/90/22/53/346902253.db2.gz ORCJKJCTEGTKSN-NSCUHMNNSA-N 0 0 198.247 2.644 10 5 AFBERN CCCOc1c(F)cccc1[N+](=O)[O-] 613326699 347058298 /nfs/dbraw/zinc/05/82/98/347058298.db2.gz DMIJXXFRNWHZKS-UHFFFAOYSA-N 0 0 199.181 2.523 10 5 AFBERN O=[N+]([O-])c1ccc(Cl)c2ccoc12 6092299 351349872 /nfs/dbraw/zinc/34/98/72/351349872.db2.gz SPBKEYGNLBGTTJ-UHFFFAOYSA-N 0 0 197.577 2.994 10 5 AFBERN O=c1ccc2c(ccc3ccccc32)o1 6118510 351350285 /nfs/dbraw/zinc/35/02/85/351350285.db2.gz FXRDPPFLWGSMQT-UHFFFAOYSA-N 0 0 196.205 2.946 10 5 AFBERN O=[N+]([O-])c1cccc2sccc12 32146765 351426314 /nfs/dbraw/zinc/42/63/14/351426314.db2.gz RQVCNKOGKIBIEV-UHFFFAOYSA-N 0 0 179.200 2.810 10 5 AFBERN O=[N+]([O-])c1cccc(NC2CCC2)c1 44481288 351538946 /nfs/dbraw/zinc/53/89/46/351538946.db2.gz NZCZMQFNIJMODM-UHFFFAOYSA-N 0 0 192.218 2.559 10 5 AFBERN O=[N+]([O-])c1ccc(Cl)c2[nH]ccc12 89204729 351663250 /nfs/dbraw/zinc/66/32/50/351663250.db2.gz PQWJNGRUNVMGFS-UHFFFAOYSA-N 0 0 196.593 2.730 10 5 AFBERN c1cc2nc3c4co[nH]c4ccc3n2c1 95932257 351677358 /nfs/dbraw/zinc/67/73/58/351677358.db2.gz YMHHRSQAOPRGGT-UHFFFAOYSA-N 0 0 197.197 2.562 10 5 AFBERN O=[N+]([O-])c1cccc2c(Cl)coc12 95935334 351677454 /nfs/dbraw/zinc/67/74/54/351677454.db2.gz VAVSLRGZYGHVRG-UHFFFAOYSA-N 0 0 197.577 2.994 10 5 AFBERN Cc1cc([N+](=O)[O-])cc(Cl)c1F 225971285 351800653 /nfs/dbraw/zinc/80/06/53/351800653.db2.gz NIEPCJDPUXIBGR-UHFFFAOYSA-N 0 0 189.573 2.696 10 5 AFBERN CCOc1c(C)ccc([N+](=O)[O-])c1C 259394436 351873518 /nfs/dbraw/zinc/87/35/18/351873518.db2.gz LDHAXHXGGTZDJF-UHFFFAOYSA-N 0 0 195.218 2.610 10 5 AFBERN O=[N+]([O-])c1cccc2[nH]c(Cl)cc12 299890319 351893468 /nfs/dbraw/zinc/89/34/68/351893468.db2.gz XPQFGYKWSPDVJU-UHFFFAOYSA-N 0 0 196.593 2.730 10 5 AFBERN O=[N+]([O-])c1ccc2[nH]c(Cl)cc2c1 299890029 351893506 /nfs/dbraw/zinc/89/35/06/351893506.db2.gz SODLPTKYLLFMKK-UHFFFAOYSA-N 0 0 196.593 2.730 10 5 AFBERN Cc1cc(F)cc(Cl)c1[N+](=O)[O-] 299889801 351893517 /nfs/dbraw/zinc/89/35/17/351893517.db2.gz OXLZESGGFMIXLA-UHFFFAOYSA-N 0 0 189.573 2.696 10 5 AFBERN O=[N+]([O-])c1ccc(C2CC2)nc1Cl 575434409 352202212 /nfs/dbraw/zinc/20/22/12/352202212.db2.gz VVCVFNSKEOUBQX-UHFFFAOYSA-N 0 0 198.609 2.521 10 5 AFBERN C/C=C/[C@H](CC(C)C)C[N+](=O)[O-] 584609528 371836376 /nfs/dbraw/zinc/83/63/76/371836376.db2.gz OQDBHKHVECKVQW-XNPJLODASA-N 0 0 171.240 2.502 10 5 AFBERN C/C=C/[C@@H](CC(C)C)C[N+](=O)[O-] 584609527 371836383 /nfs/dbraw/zinc/83/63/83/371836383.db2.gz OQDBHKHVECKVQW-MOVJSRMASA-N 0 0 171.240 2.502 10 5 AFBERN O=[N+]([O-])c1ccc2c(c1)C(F)(F)C=C2 584614122 375553350 /nfs/dbraw/zinc/55/33/50/375553350.db2.gz QXDYXFYYMHPQOT-UHFFFAOYSA-N 0 0 197.140 2.713 10 5 AFBERN O=[N+]([O-])c1ccc2c(c1)C(F)(F)CC2 584614199 375553524 /nfs/dbraw/zinc/55/35/24/375553524.db2.gz ZKGHZHWIGWDAFB-UHFFFAOYSA-N 0 0 199.156 2.633 10 5 AFBERN C/C(=C\c1ccccc1)CC[N+](=O)[O-] 584609424 410122394 /nfs/dbraw/zinc/12/23/94/410122394.db2.gz MYBSKWZHVITXAC-MDZDMXLPSA-N 0 0 191.230 2.757 10 5 AFBERN CCCC[C@@H](C)n1cc([N+](=O)[O-])cn1 71978629 573298191 /nfs/dbraw/zinc/29/81/91/573298191.db2.gz IHSRNDVBSCXQDE-MRVPVSSYSA-N 0 0 197.238 2.543 10 5 AFBERN CCCC[C@H](C)n1ccc([N+](=O)[O-])n1 71978416 573299323 /nfs/dbraw/zinc/29/93/23/573299323.db2.gz MYUDTKOTGPPNDW-QMMMGPOBSA-N 0 0 197.238 2.543 10 5 AFBERN O=[N+]([O-])c1cc2ccc(Cl)cc2o1 215285793 573587601 /nfs/dbraw/zinc/58/76/01/573587601.db2.gz CCQBUDZTGASKHM-UHFFFAOYSA-N 0 0 197.577 2.994 10 5 AFBERN Cc1cc([N+](=O)[O-])c2[nH]cc(C)c2c1 238547357 573861989 /nfs/dbraw/zinc/86/19/89/573861989.db2.gz MODSFPCVTAUFSE-UHFFFAOYSA-N 0 0 190.202 2.693 10 5 AFBERN C[C@H](C1CCCCCC1)[N+](=O)[O-] 78757279 573927182 /nfs/dbraw/zinc/92/71/82/573927182.db2.gz HIRHPCQEYLINGJ-MRVPVSSYSA-N 0 0 171.240 2.622 10 5 AFBERN Cc1cc([N+](=O)[O-])c2[nH]c(C)cc2c1 104462198 573991586 /nfs/dbraw/zinc/99/15/86/573991586.db2.gz VXZHYUCKFYVZCF-UHFFFAOYSA-N 0 0 190.202 2.693 10 5 AFBERN O=[N+]([O-])c1cc(Cl)c(Cl)s1 104504749 574020596 /nfs/dbraw/zinc/02/05/96/574020596.db2.gz TWLCOAXZOFXSMK-UHFFFAOYSA-N 0 0 198.030 2.963 10 5 AFBERN Cc1c(OC(C)C)cccc1[N+](=O)[O-] 231498025 1224231438 /nfs/dbraw/zinc/23/14/38/1224231438.db2.gz WRUNIHNEJRKNRZ-UHFFFAOYSA-N 0 0 195.218 2.690 10 5 AFBERN O=[N+]([O-])c1cccc(OC2CCC2)c1 238598930 1224236748 /nfs/dbraw/zinc/23/67/48/1224236748.db2.gz KWZJERFUBIMPFF-UHFFFAOYSA-N 0 0 193.202 2.526 10 5 AFBERN