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(F)ccc([N+](=O)[O-])c1C 1504245243 1170610162 /nfs/dbraw/zinc/61/01/62/1170610162.db2.gz YUWMHIAVFRGPRA-UHFFFAOYSA-N 0 0 181.166 2.685 40 5 AFBBRN CCc1c[nH]c2ccc([N+](=O)[O-])cc12 143986480 325624162 /nfs/dbraw/zinc/62/41/62/325624162.db2.gz ZIRWJKIUEPRDEK-UHFFFAOYSA-N 0 0 190.202 2.639 40 5 AFBBRN CC/C(=C\c1ccccc1)[N+](=O)[O-] 4523360 342992210 /nfs/dbraw/zinc/99/22/10/342992210.db2.gz ZWVYQTKQQAYACO-CSKARUKUSA-N 0 0 177.203 2.714 40 5 AFBBRN 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 40 5 in-vitro AFBBRN C/C(=C/c1ccccc1C)[N+](=O)[O-] 3073547 166049111 /nfs/dbraw/zinc/04/91/11/166049111.db2.gz UGRWKHJLICNPPQ-CLFYSBASSA-N 0 0 177.203 2.633 40 5 AFBBRN C/C(=C/c1sccc1C)[N+](=O)[O-] 3850482 166049375 /nfs/dbraw/zinc/04/93/75/166049375.db2.gz XAIOJTJIVZHGIA-ALCCZGGFSA-N 0 0 183.232 2.694 40 5 AFBBRN C/C(=C/c1ccc(C)cc1)[N+](=O)[O-] 50752 166049763 /nfs/dbraw/zinc/04/97/63/166049763.db2.gz JEKFDNFWPBWEKO-CLFYSBASSA-N 0 0 177.203 2.633 40 5 AFBBRN C/C(=C\[C@@H](C)c1ccccc1)[N+](=O)[O-] 1656065 166051040 /nfs/dbraw/zinc/05/10/40/166051040.db2.gz LMLHPMRQZGAIEQ-NCXKZPMSSA-N 0 0 191.230 2.971 40 5 AFBBRN C/C(=C\[C@H](C)c1ccccc1)[N+](=O)[O-] 1656063 166051269 /nfs/dbraw/zinc/05/12/69/166051269.db2.gz LMLHPMRQZGAIEQ-WKMLFNHBSA-N 0 0 191.230 2.971 40 5 AFBBRN C/C=C/COc1ccc([N+](=O)[O-])cc1 1556226 166062660 /nfs/dbraw/zinc/06/26/60/166062660.db2.gz HFZWOZLSGZTNMH-NSCUHMNNSA-N 0 0 193.202 2.550 40 5 AFBBRN CC(C)(C)Nc1cccc([N+](=O)[O-])c1 96316044 166365545 /nfs/dbraw/zinc/36/55/45/166365545.db2.gz PLUOCINBYVQNEX-UHFFFAOYSA-N 0 0 194.234 2.805 40 5 AFBBRN CC(C)(C)c1ccc(O)cc1[N+](=O)[O-] 19801506 166384954 /nfs/dbraw/zinc/38/49/54/166384954.db2.gz DINMMUZPTWKFNH-UHFFFAOYSA-N 0 0 195.218 2.598 40 5 AFBBRN CCCc1cccc([N+](=O)[O-])c1 2570688 167106061 /nfs/dbraw/zinc/10/60/61/167106061.db2.gz DFYMEQJBQLOZGW-UHFFFAOYSA-N 0 0 165.192 2.547 40 5 AFBBRN CCNc1ccc([N+](=O)[O-])cc1CC 226315002 167311368 /nfs/dbraw/zinc/31/13/68/167311368.db2.gz HHCQBKUWNHFSCZ-UHFFFAOYSA-N 0 0 194.234 2.589 40 5 AFBBRN CCc1cc([N+](=O)[O-])ccc1Cl 138190018 167730878 /nfs/dbraw/zinc/73/08/78/167730878.db2.gz KLTVZRPJZKYWTP-UHFFFAOYSA-N 0 0 185.610 2.811 40 5 AFBBRN CCn1ccc2cc([N+](=O)[O-])ccc21 90459546 167806358 /nfs/dbraw/zinc/80/63/58/167806358.db2.gz XOJVXYVKUFVBQE-UHFFFAOYSA-N 0 0 190.202 2.569 40 5 AFBBRN CSc1cc(C)ccc1[N+](=O)[O-] 1722519 168309234 /nfs/dbraw/zinc/30/92/34/168309234.db2.gz PSHOIEMEQBSIIG-UHFFFAOYSA-N 0 0 183.232 2.625 40 5 AFBBRN CSc1ccc(/C=C/[N+](=O)[O-])cc1 100470 168311264 /nfs/dbraw/zinc/31/12/64/168311264.db2.gz LMSZTOUHOKERPN-VOTSOKGWSA-N 0 0 195.243 2.656 40 5 AFBBRN C[C@@H]1C[C@H]1c1ccccc1[N+](=O)[O-] 3163347 168479826 /nfs/dbraw/zinc/47/98/26/168479826.db2.gz CBOKNANVTRCTJD-VXNVDRBHSA-N 0 0 177.203 2.718 40 5 AFBBRN C[C@@H]1N=Nc2cc([N+](=O)[O-])ccc21 71254463 168483030 /nfs/dbraw/zinc/48/30/30/168483030.db2.gz WSBALESTOVVPLV-YFKPBYRVSA-N 0 0 177.163 2.753 40 5 AFBBRN C[C@H]1C[C@H]1c1ccccc1[N+](=O)[O-] 3163346 168665244 /nfs/dbraw/zinc/66/52/44/168665244.db2.gz CBOKNANVTRCTJD-IONNQARKSA-N 0 0 177.203 2.718 40 5 AFBBRN Cc1cc2ccc([N+](=O)[O-])cc2o1 39414081 168790490 /nfs/dbraw/zinc/79/04/90/168790490.db2.gz OARGPFUERLBQDJ-UHFFFAOYSA-N 0 0 177.159 2.649 40 5 AFBBRN Cc1cc2ncsc2cc1[N+](=O)[O-] 45236289 168791823 /nfs/dbraw/zinc/79/18/23/168791823.db2.gz FQRUUALTBAQUOP-UHFFFAOYSA-N 0 0 194.215 2.513 40 5 AFBBRN Cc1ccc([N+](=O)[O-])cc1NC(C)C 35223857 168845641 /nfs/dbraw/zinc/84/56/41/168845641.db2.gz LHYOQKQVMYTNLB-UHFFFAOYSA-N 0 0 194.234 2.724 40 5 AFBBRN Nc1cccc2nc3ccccc3cc12 5011167 169298002 /nfs/dbraw/zinc/29/80/02/169298002.db2.gz LOMMDWBTANPFEJ-UHFFFAOYSA-N 0 0 194.237 2.970 40 5 AFBBRN O=[N+]([O-])c1cccc2c1[C@@H]1C=C[C@H]2C1 6093860 169414576 /nfs/dbraw/zinc/41/45/76/169414576.db2.gz WDACAIAYIWOBAP-JGVFFNPUSA-N 0 0 187.198 2.736 40 5 AFBBRN [O-][n+]1cccc2c3ccccc3ccc21 3852464 171010312 /nfs/dbraw/zinc/01/03/12/171010312.db2.gz DKQBDZRIEMVCDX-UHFFFAOYSA-N 0 0 195.221 2.626 40 5 AFBBRN c1cnc2cc3ncccc3cc2c1 3845537 171010487 /nfs/dbraw/zinc/01/04/87/171010487.db2.gz RFGXNUXNXWMFRQ-UHFFFAOYSA-N 0 0 180.210 2.783 40 5 AFBBRN C/C=C\COc1ccc([N+](=O)[O-])cc1 4900502 171014434 /nfs/dbraw/zinc/01/44/34/171014434.db2.gz HFZWOZLSGZTNMH-IHWYPQMZSA-N 0 0 193.202 2.550 40 5 AFBBRN C[N+](C)([O-])C12CC3CC(CC(C3)C1)C2 5845886 171019137 /nfs/dbraw/zinc/01/91/37/171019137.db2.gz IYWIVICINGQCIS-UHFFFAOYSA-N 0 0 195.306 2.529 40 5 AFBBRN c1cnc2cc3cccnc3cc2c1 11535924 171023734 /nfs/dbraw/zinc/02/37/34/171023734.db2.gz GDISDVBCNPLSDU-UHFFFAOYSA-N 0 0 180.210 2.783 40 5 AFBBRN O=[N+]([O-])c1ccc2c(c1)CCCC=C2 16083254 171030155 /nfs/dbraw/zinc/03/01/55/171030155.db2.gz IMGQDYNEIBCUDQ-UHFFFAOYSA-N 0 0 189.214 2.944 40 5 AFBBRN O=[N+]([O-])c1cc(Cl)c2cc[nH]c2c1 34752672 171057466 /nfs/dbraw/zinc/05/74/66/171057466.db2.gz LVUXYHRYTRBKLD-UHFFFAOYSA-N 0 0 196.593 2.730 40 5 AFBBRN O=[N+]([O-])c1cc(F)cc(C(F)F)c1 47203486 171093449 /nfs/dbraw/zinc/09/34/49/171093449.db2.gz JRQUPPMRQIWAIR-UHFFFAOYSA-N 0 0 191.108 2.672 40 5 AFBBRN O=[N+]([O-])c1cc(F)ccc1C(F)F 47203488 171093570 /nfs/dbraw/zinc/09/35/70/171093570.db2.gz JGLJIQJQYKADLK-UHFFFAOYSA-N 0 0 191.108 2.672 40 5 AFBBRN CCCCc1ccc(N)cc1[N+](=O)[O-] 71404321 171107354 /nfs/dbraw/zinc/10/73/54/171107354.db2.gz CPIPXAUOBLEFFO-UHFFFAOYSA-N 0 0 194.234 2.520 40 5 AFBBRN CC/C(=C/c1ccccc1)[N+](=O)[O-] 1602667 342951266 /nfs/dbraw/zinc/95/12/66/342951266.db2.gz ZWVYQTKQQAYACO-NTMALXAHSA-N 0 0 177.203 2.714 40 5 AFBBRN CCc1cccc([N+](=O)[O-])c1CC 1688673 342958655 /nfs/dbraw/zinc/95/86/55/342958655.db2.gz JWVFDOSCMSIWBR-UHFFFAOYSA-N 0 0 179.219 2.720 40 5 AFBBRN CCc1cc2cc([N+](=O)[O-])ccc2[nH]1 1719412 342962087 /nfs/dbraw/zinc/96/20/87/342962087.db2.gz WRLFHXVSIGSOCA-UHFFFAOYSA-N 0 0 190.202 2.639 40 5 AFBBRN Cc1cccc(C)c1/C=C/[N+](=O)[O-] 2519278 342973697 /nfs/dbraw/zinc/97/36/97/342973697.db2.gz BMWXALXCXAXAPU-VOTSOKGWSA-N 0 0 177.203 2.551 40 5 AFBBRN C[C@H]1C[C@@H]1c1ccccc1[N+](=O)[O-] 3163348 342981347 /nfs/dbraw/zinc/98/13/47/342981347.db2.gz CBOKNANVTRCTJD-CBAPKCEASA-N 0 0 177.203 2.718 40 5 AFBBRN Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1O 19801533 343060761 /nfs/dbraw/zinc/06/07/61/343060761.db2.gz SYYSFGBSQBFNSL-UHFFFAOYSA-N 0 0 195.218 2.534 40 5 AFBBRN Cc1ccc(NC(C)C)cc1[N+](=O)[O-] 35223827 343130465 /nfs/dbraw/zinc/13/04/65/343130465.db2.gz VYOVRUMNTYRYAW-UHFFFAOYSA-N 0 0 194.234 2.724 40 5 AFBBRN Cc1cccc([N+](=O)[O-])c1OC(C)C 40571699 343220083 /nfs/dbraw/zinc/22/00/83/343220083.db2.gz XIOGUIDOKBSFHU-UHFFFAOYSA-N 0 0 195.218 2.690 40 5 AFBBRN 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 40 5 in-vitro AFBBRN Cc1cc(Cl)c(F)c([N+](=O)[O-])c1 64220103 343407115 /nfs/dbraw/zinc/40/71/15/343407115.db2.gz GEWCFHQAVJUARY-UHFFFAOYSA-N 0 0 189.573 2.696 40 5 AFBBRN C[C@H]1N=Nc2cc([N+](=O)[O-])ccc21 71254462 343551351 /nfs/dbraw/zinc/55/13/51/343551351.db2.gz WSBALESTOVVPLV-RXMQYKEDSA-N 0 0 177.163 2.753 40 5 AFBBRN c1ccc2c(c1)ccc1nccnc12 1681124 351293969 /nfs/dbraw/zinc/29/39/69/351293969.db2.gz YUFRAQHYKKPYLH-UHFFFAOYSA-N 0 0 180.210 2.783 40 5 AFBBRN O=c1cc[nH]c2c1ccc1ccccc12 2583871 351314250 /nfs/dbraw/zinc/31/42/50/351314250.db2.gz TXJHJSRAIZDOMP-UHFFFAOYSA-N 0 0 195.221 2.681 40 5 AFBBRN C[C@@H]1C[C@@H]1c1ccccc1[N+](=O)[O-] 3163349 351317086 /nfs/dbraw/zinc/31/70/86/351317086.db2.gz CBOKNANVTRCTJD-APPZFPTMSA-N 0 0 177.203 2.718 40 5 AFBBRN O=[N+]([O-])c1ccccc1CC1CC1 5514896 351344677 /nfs/dbraw/zinc/34/46/77/351344677.db2.gz WIYRCNYKODTPEW-UHFFFAOYSA-N 0 0 177.203 2.547 40 5 AFBBRN O=[N+]([O-])c1cccc(-c2ccco2)c1 5671443 351346508 /nfs/dbraw/zinc/34/65/08/351346508.db2.gz ORTCGUMURUBCPP-UHFFFAOYSA-N 0 0 189.170 2.855 40 5 AFBBRN O=[N+]([O-])c1cccc2c1[C@H]1C=C[C@@H]2C1 6093859 351350434 /nfs/dbraw/zinc/35/04/34/351350434.db2.gz WDACAIAYIWOBAP-SFYZADRCSA-N 0 0 187.198 2.736 40 5 AFBBRN O=c1ccoc2ccc3ccccc3c12 16756486 351380558 /nfs/dbraw/zinc/38/05/58/351380558.db2.gz JEUUNKOFKDUVMN-UHFFFAOYSA-N 0 0 196.205 2.946 40 5 AFBBRN CCSc1cccc([N+](=O)[O-])c1 21986361 351410009 /nfs/dbraw/zinc/41/00/09/351410009.db2.gz DIAULDRPQLGWSI-UHFFFAOYSA-N 0 0 183.232 2.707 40 5 AFBBRN CCC[N+]([O-])(CCC)CCC 34334757 351439131 /nfs/dbraw/zinc/43/91/31/351439131.db2.gz BRWMGQIDLLHJHL-UHFFFAOYSA-N 0 0 159.273 2.531 40 5 AFBBRN c1cnc2c(c1)cnc1ccccc12 39223646 351499201 /nfs/dbraw/zinc/49/92/01/351499201.db2.gz DXWXJWBEPBDZMZ-UHFFFAOYSA-N 0 0 180.210 2.783 40 5 AFBBRN O=[N+]([O-])c1ccc(C(F)F)c(F)c1 47203478 351544778 /nfs/dbraw/zinc/54/47/78/351544778.db2.gz YCDXUPWJDHZXHV-UHFFFAOYSA-N 0 0 191.108 2.672 40 5 AFBBRN O=[N+]([O-])c1cccc(C(F)F)c1F 47203476 351544884 /nfs/dbraw/zinc/54/48/84/351544884.db2.gz LVPDSOXLXWWHNG-UHFFFAOYSA-N 0 0 191.108 2.672 40 5 AFBBRN O=[N+]([O-])c1ccc(Cl)c2cc[nH]c12 89204719 351663029 /nfs/dbraw/zinc/66/30/29/351663029.db2.gz NDHBCNHRLXZLGN-UHFFFAOYSA-N 0 0 196.593 2.730 40 5 in-vitro AFBBRN Cc1ccc([N+](=O)[O-])c(Cl)c1C 117242751 573325586 /nfs/dbraw/zinc/32/55/86/573325586.db2.gz LGVZYDQFUPEYNJ-UHFFFAOYSA-N 0 0 185.610 2.865 40 5 AFBBRN Cc1cc(Cl)cc(C)c1[N+](=O)[O-] 59080041 524861960 /nfs/dbraw/zinc/86/19/60/524861960.db2.gz IRVUFOGXUJFQDK-UHFFFAOYSA-N 0 0 185.610 2.865 40 5 AFBBRN