smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cccc(/C(Cl)=N/O)c1 196028279 673972767 /nfs/dbraw/zinc/97/27/67/673972767.db2.gz MCVBSWAELGJUKG-LUAWRHEFSA-N 0 1 199.637 2.460 40 30 AEEBMN N#Cc1cc2nccc(Cl)c2[nH]1 260339413 1169449359 /nfs/dbraw/zinc/44/93/59/1169449359.db2.gz GIAGXHXRIZJNFI-UHFFFAOYSA-N 0 1 177.594 2.088 40 30 AEEBMN ON=Cc1ccc(Cl)c(F)c1 252390978 133424347 /nfs/dbraw/zinc/42/43/47/133424347.db2.gz OMBFOEPKXLLRRV-UHFFFAOYSA-N 0 1 173.574 2.287 40 30 AEEBMN C#CCN[C@@H](C)c1ccccc1F 19875485 166023730 /nfs/dbraw/zinc/02/37/30/166023730.db2.gz OFWBALWRFGSZAK-VIFPVBQESA-N 0 1 177.222 2.110 40 30 AEEBMN C#CCN[C@H](C)c1ccccc1F 19875484 166027086 /nfs/dbraw/zinc/02/70/86/166027086.db2.gz OFWBALWRFGSZAK-SECBINFHSA-N 0 1 177.222 2.110 40 30 AEEBMN C(=Nc1ccncc1)Nc1ccncc1 5595677 166046091 /nfs/dbraw/zinc/04/60/91/166046091.db2.gz UQRQDPRDRYGJBO-UHFFFAOYSA-N 0 1 198.229 2.249 40 30 AEEBMN C/C(=N/O)C(=O)c1ccc(C)cc1 12494791 166051440 /nfs/dbraw/zinc/05/14/40/166051440.db2.gz IMBLTYBXLURCBI-FLIBITNWSA-N 0 1 177.203 2.028 40 30 AEEBMN C=C(C)CN(CC(=C)C)C(=N)OC 4783432 166116944 /nfs/dbraw/zinc/11/69/44/166116944.db2.gz DBJHXJRKTMROFT-UHFFFAOYSA-N 0 1 182.267 2.022 40 30 AEEBMN C=C(C)CN(CC)Cc1cc(C)no1 40013577 166121176 /nfs/dbraw/zinc/12/11/76/166121176.db2.gz CRKSBJMIBOVYCM-UHFFFAOYSA-N 0 1 194.278 2.381 40 30 AEEBMN C=C(C)[C@H]1CC[C@]2(C)N[C@@H]2C1 169797736 166129581 /nfs/dbraw/zinc/12/95/81/166129581.db2.gz VZDOAGOKIUOLFX-AEJSXWLSSA-N 0 1 151.253 2.093 40 30 AEEBMN C=C(C)[C@H]1CC[C@@]2(C)N[C@H]2C1 169797738 166129643 /nfs/dbraw/zinc/12/96/43/166129643.db2.gz VZDOAGOKIUOLFX-LPEHRKFASA-N 0 1 151.253 2.093 40 30 AEEBMN C=C(C)[C@@H]1CC[C@@]2(C)N[C@H]2C1 256067421 166130094 /nfs/dbraw/zinc/13/00/94/166130094.db2.gz VZDOAGOKIUOLFX-KXUCPTDWSA-N 0 1 151.253 2.093 40 30 AEEBMN C=CCN(CC=C)C(=N)OCCCC 17289718 166174502 /nfs/dbraw/zinc/17/45/02/166174502.db2.gz RKUSFMSITVPWSQ-UHFFFAOYSA-N 0 1 196.294 2.412 40 30 AEEBMN C=CCNCc1cc(Cl)co1 85393707 166186600 /nfs/dbraw/zinc/18/66/00/166186600.db2.gz HESYFRDNXKCIST-UHFFFAOYSA-N 0 1 171.627 2.209 40 30 AEEBMN CC(=O)C1=C([S-])CC(C)(C)CC1=O 101406372 166237254 /nfs/dbraw/zinc/23/72/54/166237254.db2.gz AJHVJPONXBTTAX-UHFFFAOYSA-N 0 1 198.287 2.148 40 30 AEEBMN CC(=O)c1cc(C#N)c(Cl)cc1O 34241561 166317707 /nfs/dbraw/zinc/31/77/07/166317707.db2.gz GVOWPOBFLKWPGV-UHFFFAOYSA-N 0 1 195.605 2.120 40 30 AEEBMN COC(=O)c1sc(N=[N+]=[N-])cc1O 96515781 168139476 /nfs/dbraw/zinc/13/94/76/168139476.db2.gz ACLHUQSDHRHDTP-UHFFFAOYSA-N 0 1 199.191 2.182 40 30 AEEBMN COc1ccc(C(Cl)=NO)cc1 242649224 168246368 /nfs/dbraw/zinc/24/63/68/168246368.db2.gz RWYJLUIRTJBSDS-UHFFFAOYSA-N 0 1 185.610 2.070 40 30 AEEBMN COc1ccc(Cl)cc1/C=N/O 11961367 168253068 /nfs/dbraw/zinc/25/30/68/168253068.db2.gz QPAUMCTVXSDULH-BJMVGYQFSA-N 0 1 185.610 2.157 40 30 AEEBMN C[P@@]1(=O)C[C@]23CCCC[C@@]2(C1)O3 12402902 168289284 /nfs/dbraw/zinc/28/92/84/168289284.db2.gz RNTSQFRBGNKYQJ-USUYBEQLSA-N 0 1 186.191 2.075 40 30 AEEBMN O/N=C/c1ccc(F)cc1Cl 2528594 169313929 /nfs/dbraw/zinc/31/39/29/169313929.db2.gz NUGXRILUPQIOBK-ONNFQVAWSA-N 0 1 173.574 2.287 40 30 AEEBMN O/N=C/c1nc2ccccc2s1 17024316 169314292 /nfs/dbraw/zinc/31/42/92/169314292.db2.gz UXIOLCCKLQHTMD-WEVVVXLNSA-N 0 1 178.216 2.104 40 30 AEEBMN O/N=C/c1ccc(Cl)c(F)c1 2512520 169314332 /nfs/dbraw/zinc/31/43/32/169314332.db2.gz OMBFOEPKXLLRRV-ONNFQVAWSA-N 0 1 173.574 2.287 40 30 AEEBMN O/N=C\c1ccc(Cl)cc1F 100046402 169315062 /nfs/dbraw/zinc/31/50/62/169315062.db2.gz XLNHUSXTEMVHPB-WMZJFQQLSA-N 0 1 173.574 2.287 40 30 in-vitro AEEBMN O/N=C\c1nc2ccccc2s1 100173912 169315238 /nfs/dbraw/zinc/31/52/38/169315238.db2.gz UXIOLCCKLQHTMD-UITAMQMPSA-N 0 1 178.216 2.104 40 30 AEEBMN O/N=C\c1c(F)cccc1Cl 100349503 169315592 /nfs/dbraw/zinc/31/55/92/169315592.db2.gz OBJHLLOVMKKXDI-WMZJFQQLSA-N 0 1 173.574 2.287 40 30 AEEBMN O=CC(C=O)c1cccc2ccccc12 100046953 169395431 /nfs/dbraw/zinc/39/54/31/169395431.db2.gz LNVPSMAEXAMUCY-UHFFFAOYSA-N 0 1 198.221 2.321 40 30 AEEBMN N#CC=C(O)c1ccc2c(c1)CCC2 19504643 171183810 /nfs/dbraw/zinc/18/38/10/171183810.db2.gz IFAINQGAGSZSGL-UHFFFAOYSA-N 0 1 185.226 2.272 40 30 AEEBMN N#Cc1nc2ccc(O)c(F)c2s1 45236301 171218358 /nfs/dbraw/zinc/21/83/58/171218358.db2.gz ZEZIKQFAQNZIOG-UHFFFAOYSA-N 0 1 194.190 2.013 40 30 AEEBMN N#CC1(CN2CCCCC2)CCC1 85390615 171223227 /nfs/dbraw/zinc/22/32/27/171223227.db2.gz LGHDMBZXIQTJKT-UHFFFAOYSA-N 0 1 178.279 2.166 40 30 AEEBMN Cc1ccc(C(C)C)c(O)c1C=NO 4266509 342989675 /nfs/dbraw/zinc/98/96/75/342989675.db2.gz VFYUKKTUMWOBDL-TZZQWBKVSA-N 0 1 193.246 2.174 40 30 AEEBMN Cc1ccc2nc(CCS)[nH]c2c1 4775700 342995218 /nfs/dbraw/zinc/99/52/18/342995218.db2.gz BXHJSFOJMVMXSH-UHFFFAOYSA-N 0 1 192.287 2.344 40 30 AEEBMN CN(CCC#N)C1CCCCC1 19808985 343060835 /nfs/dbraw/zinc/06/08/35/343060835.db2.gz ONDLZSVYLBEWDT-UHFFFAOYSA-N 0 1 166.268 2.165 40 30 AEEBMN CCCC(CCC)=NCCCO 31688754 343093631 /nfs/dbraw/zinc/09/36/31/343093631.db2.gz QIWKEZDEZQZIOB-UHFFFAOYSA-N 0 1 171.284 2.410 40 30 AEEBMN N#CCCN1C[C@H]2CCC[C@H](C2)C1 62709951 343377936 /nfs/dbraw/zinc/37/79/36/343377936.db2.gz OEROWSICUVENPS-PHIMTYICSA-N 0 1 178.279 2.022 40 30 AEEBMN Cc1nc2cc(Cl)c(C#N)cc2[nH]1 78373802 343582736 /nfs/dbraw/zinc/58/27/36/343582736.db2.gz XOOFYBFSCHYOGW-UHFFFAOYSA-N 0 1 191.621 2.396 40 30 AEEBMN Cc1ccc(C(C)C)c(O)c1C=NO 100365463 343715906 /nfs/dbraw/zinc/71/59/06/343715906.db2.gz VFYUKKTUMWOBDL-DAVUEJTQSA-N 0 1 193.246 2.174 40 30 AEEBMN CC1(C)[C@@H]2CC[C@@]1(C)C(=O)CC2=O 100363554 343715970 /nfs/dbraw/zinc/71/59/70/343715970.db2.gz CZNRVVWWEPXWRX-HQJQHLMTSA-N 0 1 180.247 2.454 40 30 AEEBMN CC1(C)[C@H]2CC[C@]1(C)C(=O)CC2=O 100363550 343715975 /nfs/dbraw/zinc/71/59/75/343715975.db2.gz CZNRVVWWEPXWRX-WRWORJQWSA-N 0 1 180.247 2.454 40 30 AEEBMN C=CCN1CCc2sccc2C1 204266892 344369289 /nfs/dbraw/zinc/36/92/89/344369289.db2.gz PNNAYCBRFMQDSA-UHFFFAOYSA-N 0 1 179.288 2.292 40 30 AEEBMN C=C(C)[C@@H]1CC[C@]2(C)N[C@@H]2C1 215527537 344389807 /nfs/dbraw/zinc/38/98/07/344389807.db2.gz VZDOAGOKIUOLFX-BBBLOLIVSA-N 0 1 151.253 2.093 40 30 AEEBMN CCc1nc(CS)c2ccccn12 225746081 344485968 /nfs/dbraw/zinc/48/59/68/344485968.db2.gz GBUQORNMAMDUOM-UHFFFAOYSA-N 0 1 192.287 2.327 40 30 AEEBMN Cc1nc(CS)c2ccccn12 225746044 344486003 /nfs/dbraw/zinc/48/60/03/344486003.db2.gz PSHPRISQAAJCJE-UHFFFAOYSA-N 0 1 178.260 2.073 40 30 AEEBMN C=C1CCCN(Cc2ccco2)C1 307745016 346215212 /nfs/dbraw/zinc/21/52/12/346215212.db2.gz QIKAWUJJEDGTDW-UHFFFAOYSA-N 0 1 177.247 2.432 40 30 AEEBMN [N-]=[N+]=Nc1ccsc1/C=N/O 8383152 351356451 /nfs/dbraw/zinc/35/64/51/351356451.db2.gz GASRQOYXOWPRSA-XVNBXDOJSA-N 0 1 168.181 2.498 40 30 AEEBMN ON=Cc1c(F)cccc1Cl 242581677 351828020 /nfs/dbraw/zinc/82/80/20/351828020.db2.gz OBJHLLOVMKKXDI-UHFFFAOYSA-N 0 1 173.574 2.287 40 30 AEEBMN ON=Cc1ccc(Cl)cc1F 242718367 351829000 /nfs/dbraw/zinc/82/90/00/351829000.db2.gz XLNHUSXTEMVHPB-UHFFFAOYSA-N 0 1 173.574 2.287 40 30 AEEBMN C=C1CCCN(Cc2ccccn2)C1 575606320 352866796 /nfs/dbraw/zinc/86/67/96/352866796.db2.gz IDCMZVRANGXUJS-UHFFFAOYSA-N 0 1 188.274 2.234 40 30 AEEBMN C=C1CCCN(Cc2cccnc2)C1 575606098 352866964 /nfs/dbraw/zinc/86/69/64/352866964.db2.gz BAYOPMMGEISQJE-UHFFFAOYSA-N 0 1 188.274 2.234 40 30 AEEBMN C=C1CCCN(Cc2ccncc2)C1 575606394 352867082 /nfs/dbraw/zinc/86/70/82/352867082.db2.gz JDZQHMQJEGLJCL-UHFFFAOYSA-N 0 1 188.274 2.234 40 30 AEEBMN C=C1CCCN(Cc2cnoc2C)C1 575607209 352867790 /nfs/dbraw/zinc/86/77/90/352867790.db2.gz WUAWWWKNXBKJQZ-UHFFFAOYSA-N 0 1 192.262 2.135 40 30 AEEBMN