smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#[N+]C=C([O-])[C@@H]1OC12CCCCC2 4085795 534974481 /nfs/dbraw/zinc/97/44/81/534974481.db2.gz WKWCSRYSXBXTIG-QMMMGPOBSA-N 0 0 180.207 0.958 40 10 ACCBRN N#[N+]C=C([O-])[C@H]1OC12CCCCC2 4085796 534974906 /nfs/dbraw/zinc/97/49/06/534974906.db2.gz WKWCSRYSXBXTIG-MRVPVSSYSA-N 0 0 180.207 0.958 40 10 ACCBRN COC(=O)C(C=O)C(OC)OC 113933936 1169151101 /nfs/dbraw/zinc/15/11/01/1169151101.db2.gz HXJYQEAKVUQQLM-SNAWJCMRSA-N 0 0 176.168 0.220 40 10 ACCBRN Nc1ccc(CC([NH3+])C(=O)[O-])cc1 1560408634 1170662841 /nfs/dbraw/zinc/66/28/41/1170662841.db2.gz DGYVUFDMELBWJP-UHFFFAOYSA-N 0 0 179.199 0.387 40 10 ACCBRN CC[C@H]1O[C@@H](C)C(=O)C1=O 18325264 572151820 /nfs/dbraw/zinc/15/18/20/572151820.db2.gz LTKFCOCLMSIIMA-CRCLSJGQSA-N 0 0 142.154 0.322 40 10 ACCBRN CN(CC(N)=O)c1ccc(N)cc1 20374445 572219111 /nfs/dbraw/zinc/21/91/11/572219111.db2.gz MJIFWEZHYVPLNC-UHFFFAOYSA-N 0 0 179.223 0.190 40 10 ACCBRN COc1cc(CO)cc(O)c1O 44198537 572367043 /nfs/dbraw/zinc/36/70/43/572367043.db2.gz KJZUJQOHESISLD-UHFFFAOYSA-N 0 0 170.164 0.599 40 10 ACCBRN CC[C@@H]1SC(=S)NC1=O 6003068 343011138 /nfs/dbraw/zinc/01/11/38/343011138.db2.gz TXCTUJTZUFLOHH-VKHMYHEASA-N 0 0 161.251 0.913 40 10 ACCBRN CN(C)Cc1cc(O)c(O)c(C=O)c1 6625023 343015525 /nfs/dbraw/zinc/01/55/25/343015525.db2.gz RCAZDDDZXFGQBR-UHFFFAOYSA-N 0 0 195.218 0.972 40 10 ACCBRN CN(C)N=Nc1cn[nH]c1C(N)=O 104119226 343728948 /nfs/dbraw/zinc/72/89/48/343728948.db2.gz MGWAKKKDJQVXDN-LUAWRHEFSA-N 0 0 182.187 0.069 40 10 ACCBRN CC1(C)CCC(=O)C1=O 129211949 343846216 /nfs/dbraw/zinc/84/62/16/343846216.db2.gz GDZWPCHPRKDQAK-UHFFFAOYSA-N 0 0 126.155 0.945 40 10 ACCBRN C1CN(/N=N/N2CCC2)C1 1576364 166094613 /nfs/dbraw/zinc/09/46/13/166094613.db2.gz AWLPUHLEODYMHA-BQYQJAHWSA-N 0 0 140.190 0.680 40 10 ACCBRN CCC=C1C(=O)N(C)C(=O)N(C)C1=O 1710239 166814762 /nfs/dbraw/zinc/81/47/62/166814762.db2.gz SNLRHLQSQUFHFI-UHFFFAOYSA-N 0 0 196.206 0.373 40 10 ACCBRN CCN(CC)N(O)N=O 1624073 167160682 /nfs/dbraw/zinc/16/06/82/167160682.db2.gz FOSISNXVGQBIAP-FNORWQNLSA-N 0 0 133.151 0.595 40 10 ACCBRN CCN(CC)N(O)N=O 101101587 167160861 /nfs/dbraw/zinc/16/08/61/167160861.db2.gz FOSISNXVGQBIAP-ALCCZGGFSA-N 0 0 133.151 0.595 40 10 ACCBRN CCNC=C1C(=O)OC(C)(C)OC1=O 100361469 167257819 /nfs/dbraw/zinc/25/78/19/167257819.db2.gz IBAIJBYCJDRQID-UHFFFAOYSA-N 0 0 199.206 0.316 40 10 ACCBRN CCOC(=O)CC=O 100412680 167321971 /nfs/dbraw/zinc/32/19/71/167321971.db2.gz NINSPLAPBBAHEW-ARJAWSKDSA-N 0 0 116.116 0.621 40 10 ACCBRN CCOC(=O)C1C(=O)NC(=O)C=C1C 13407397 167365830 /nfs/dbraw/zinc/36/58/30/167365830.db2.gz WYOOCSFQISHBAA-UHFFFAOYSA-N 0 0 197.190 0.978 40 10 ACCBRN CCOC(=O)C1C(=O)NC(=O)C=C1N 104099254 167367558 /nfs/dbraw/zinc/36/75/58/167367558.db2.gz HJCZZKAJGOALBE-UHFFFAOYSA-N 0 0 198.178 0.252 40 10 ACCBRN CN(C)N=Nc1nc[nH]c1C(N)=O 18099446 167820560 /nfs/dbraw/zinc/82/05/60/167820560.db2.gz FDKXTQMXEQVLRF-KHPPLWFESA-N 0 0 182.187 0.069 40 10 fda ACCBRN CN(C)C(=O)N=NC(=O)N(C)C 253921216 167824940 /nfs/dbraw/zinc/82/49/40/167824940.db2.gz VLSDXINSOMDCBK-UHFFFAOYSA-N 0 0 172.188 0.802 40 10 ACCBRN CN(C)C1C(=O)c2ccccc2C1=O 347754 167830646 /nfs/dbraw/zinc/83/06/46/167830646.db2.gz BDOPXNAHBCGZAR-UHFFFAOYSA-N 0 0 189.214 0.996 40 10 ACCBRN CN(C)N=Nc1nc[nH]c1C(N)=O 254748682 167848318 /nfs/dbraw/zinc/84/83/18/167848318.db2.gz FDKXTQMXEQVLRF-UHFFFAOYSA-N 0 0 182.187 0.069 40 10 world ACCBRN C[NH2+]Cc1cc(C(=O)OC)ccc1[O-] 96530238 168016012 /nfs/dbraw/zinc/01/60/12/168016012.db2.gz NKHAXJPBXUJGEH-UHFFFAOYSA-N 0 0 195.218 0.898 40 10 ACCBRN C[NH2+]Cc1cc(C(=O)[O-])ccc1O 96530255 168016664 /nfs/dbraw/zinc/01/66/64/168016664.db2.gz LETRLSNKEUGTKJ-UHFFFAOYSA-N 0 0 181.191 0.810 40 10 ACCBRN COC(=O)CC(C)=S 4946049 168085625 /nfs/dbraw/zinc/08/56/25/168085625.db2.gz RASBHDOUYTULCV-UHFFFAOYSA-N 0 0 132.184 0.939 40 10 ACCBRN COC(=O)CNc1ccc(N)cc1 20383304 168093570 /nfs/dbraw/zinc/09/35/70/168093570.db2.gz RVMIGVAYAAAZBT-UHFFFAOYSA-N 0 0 180.207 0.854 40 10 ACCBRN COC(=O)c1c[nH]nc1N=NN(C)C 18206666 168126210 /nfs/dbraw/zinc/12/62/10/168126210.db2.gz QIMZCVYXURKFJA-ZHACJKMWSA-N 0 0 197.198 0.757 40 10 ACCBRN COC(=O)c1c[nH]nc1N=NN(C)C 104094657 168126874 /nfs/dbraw/zinc/12/68/74/168126874.db2.gz QIMZCVYXURKFJA-KHPPLWFESA-N 0 0 197.198 0.757 40 10 ACCBRN COc1cc(O)c(O)c(C=O)c1 95917651 168237784 /nfs/dbraw/zinc/23/77/84/168237784.db2.gz GOMIOQFATOUGRZ-UHFFFAOYSA-N 0 0 168.148 0.919 40 10 ACCBRN COc1cc(O)c(CNN)c(OC)c1 104560927 168238100 /nfs/dbraw/zinc/23/81/00/168238100.db2.gz SQGYTXATOGDLTL-UHFFFAOYSA-N 0 0 198.222 0.373 40 10 ACCBRN COc1ccc([C@@H](C)NN)c(O)c1 104572258 168257195 /nfs/dbraw/zinc/25/71/95/168257195.db2.gz BLCJUIYHEYZGGK-ZCFIWIBFSA-N 0 0 182.223 0.925 40 10 ACCBRN COc1ccc([C@@H]([NH3+])C(=O)[O-])c(O)c1 82909846 168258566 /nfs/dbraw/zinc/25/85/66/168258566.db2.gz JXYQAMXHPSCSGC-MRVPVSSYSA-N 0 0 197.190 0.485 40 10 ACCBRN COc1ccc([C@H]([NH3+])C(=O)[O-])c(O)c1 72191124 168260103 /nfs/dbraw/zinc/26/01/03/168260103.db2.gz JXYQAMXHPSCSGC-QMMMGPOBSA-N 0 0 197.190 0.485 40 10 ACCBRN COc1ccc([C@H](C)NN)c(O)c1 104572253 168260123 /nfs/dbraw/zinc/26/01/23/168260123.db2.gz BLCJUIYHEYZGGK-LURJTMIESA-N 0 0 182.223 0.925 40 10 ACCBRN CS(C)(=O)=Cc1ccncn1 218788770 168295380 /nfs/dbraw/zinc/29/53/80/168295380.db2.gz BFUNRYQNUMOLPY-UHFFFAOYSA-N 0 0 170.237 0.171 40 10 ACCBRN C[C@@H](NN)c1ccc(O)cc1O 199535303 168382933 /nfs/dbraw/zinc/38/29/33/168382933.db2.gz SJKJCBZTFNWJED-RXMQYKEDSA-N 0 0 168.196 0.622 40 10 ACCBRN C[C@@H](NN)c1ccc(O)c(O)c1 104558908 168382990 /nfs/dbraw/zinc/38/29/90/168382990.db2.gz FWMJKBOMAKHYLS-RXMQYKEDSA-N 0 0 168.196 0.622 40 10 ACCBRN C[C@@H](NN)c1cc(O)ccc1O 199535400 168384013 /nfs/dbraw/zinc/38/40/13/168384013.db2.gz MCXVNDWSGJMKOJ-RXMQYKEDSA-N 0 0 168.196 0.622 40 10 ACCBRN C[C@@H](NN)c1ccc(O)c(O)c1O 104570129 168384453 /nfs/dbraw/zinc/38/44/53/168384453.db2.gz VDIAKPBPLIGEBW-SCSAIBSYSA-N 0 0 184.195 0.328 40 10 ACCBRN C[C@@H](NN)c1ccccc1O 19387047 168384707 /nfs/dbraw/zinc/38/47/07/168384707.db2.gz JRLBZFUVPUDAIB-ZCFIWIBFSA-N 0 0 152.197 0.917 40 10 ACCBRN C[C@H](NN)c1ccc(O)c(O)c1 104558903 168570284 /nfs/dbraw/zinc/57/02/84/168570284.db2.gz FWMJKBOMAKHYLS-YFKPBYRVSA-N 0 0 168.196 0.622 40 10 ACCBRN Cc1n[nH]c(C(N)=O)c1N=NN(C)C 104106107 168701077 /nfs/dbraw/zinc/70/10/77/168701077.db2.gz CWFHRPWWRLABHW-QXMHVHEDSA-N 0 0 196.214 0.377 40 10 ACCBRN C=C1CC(=O)NC(=O)C1=C(N)N 6420595 168776397 /nfs/dbraw/zinc/77/63/97/168776397.db2.gz UFMARGMMVYPFDP-UHFFFAOYSA-N 0 0 167.168 0.085 40 10 ACCBRN NC(=O)CNc1ccc(N)cc1 20381761 169153097 /nfs/dbraw/zinc/15/30/97/169153097.db2.gz SUVDKDKSNYZGFY-UHFFFAOYSA-N 0 0 165.196 0.166 40 10 ACCBRN NC(=O)Cc1ccc(O)c(O)c1 2004381 169155176 /nfs/dbraw/zinc/15/51/76/169155176.db2.gz PFDFJMIGPOJBQV-UHFFFAOYSA-N 0 0 167.164 0.126 40 10 biogenic,in-vitro ACCBRN NC(=O)Cc1nnc2ccccc2n1 1853863 169155339 /nfs/dbraw/zinc/15/53/39/169155339.db2.gz QETXMGDPXHAZDG-UHFFFAOYSA-N 0 0 188.190 0.053 40 10 ACCBRN NC(=O)NC(=O)Cc1ccc(N)cc1 1729601 169157003 /nfs/dbraw/zinc/15/70/03/169157003.db2.gz ZJTMUTVGNRBZFU-UHFFFAOYSA-N 0 0 193.206 0.006 40 10 ACCBRN NC(=O)[C@@H]1CNc2ccccc2N1 4823778 169161517 /nfs/dbraw/zinc/16/15/17/169161517.db2.gz XUUYVFJOLKENPD-QMMMGPOBSA-N 0 0 177.207 0.378 40 10 in-vitro ACCBRN NC(=O)[C@H]1CNc2ccccc2N1 1581177 169164499 /nfs/dbraw/zinc/16/44/99/169164499.db2.gz XUUYVFJOLKENPD-MRVPVSSYSA-N 0 0 177.207 0.378 40 10 in-vitro ACCBRN NC1=NNC(=O)C1=Cc1ccccc1 8628590 169170708 /nfs/dbraw/zinc/17/07/08/169170708.db2.gz GTLSGCLWWCKKER-VURMDHGXSA-N 0 0 187.202 0.472 40 10 ACCBRN NC1=NNC(=O)C1=Cc1ccccc1 5051956 169171053 /nfs/dbraw/zinc/17/10/53/169171053.db2.gz GTLSGCLWWCKKER-SOFGYWHQSA-N 0 0 187.202 0.472 40 10 ACCBRN [NH3+]Cc1cc(C=O)ccc1[O-] 95719622 169219527 /nfs/dbraw/zinc/21/95/27/169219527.db2.gz HBFAPZJEXMEIQF-UHFFFAOYSA-N 0 0 151.165 0.663 40 10 ACCBRN NNCc1ccc(O)c(O)c1 83251915 169236478 /nfs/dbraw/zinc/23/64/78/169236478.db2.gz YBZZYXXVWMEBOA-UHFFFAOYSA-N 0 0 154.169 0.061 40 10 ACCBRN NNc1ccc(N)cc1 39413989 169237428 /nfs/dbraw/zinc/23/74/28/169237428.db2.gz TXPBPZVDLVXJKZ-UHFFFAOYSA-N 0 0 123.159 0.554 40 10 in-vitro ACCBRN NS(=O)(=O)Nc1ccc(O)cc1 13488097 169240562 /nfs/dbraw/zinc/24/05/62/169240562.db2.gz WJBILEYAOOGDFI-UHFFFAOYSA-N 0 0 188.208 0.008 40 10 ACCBRN [NH3+][C@@H](C(=O)[O-])c1ccc(O)cc1O 82875459 169241704 /nfs/dbraw/zinc/24/17/04/169241704.db2.gz WHCPMOJDSBYNAN-SSDOTTSWSA-N 0 0 183.163 0.182 40 10 ACCBRN [NH3+][C@@H](C(=O)[O-])c1ccc(O)c(O)c1 2018403 169241848 /nfs/dbraw/zinc/24/18/48/169241848.db2.gz ZBWTWPZGSGMRTG-SSDOTTSWSA-N 0 0 183.163 0.182 40 10 in-vitro ACCBRN [NH3+][C@@H](CC(=O)[O-])c1cc(O)ccc1O 44197166 169242811 /nfs/dbraw/zinc/24/28/11/169242811.db2.gz PFOZQXQJMPCGIB-ZETCQYMHSA-N 0 0 197.190 0.572 40 10 ACCBRN [NH3+][C@@H](CC(=O)[O-])c1cccc(O)c1O 44197159 169243664 /nfs/dbraw/zinc/24/36/64/169243664.db2.gz VSRNZQGKXGMPGF-LURJTMIESA-N 0 0 197.190 0.572 40 10 ACCBRN [NH3+][C@@H](CO)c1ccc(F)cc1[O-] 72197355 169245789 /nfs/dbraw/zinc/24/57/89/169245789.db2.gz IJPXZLSYUCMUFT-ZETCQYMHSA-N 0 0 171.171 0.523 40 10 ACCBRN [NH3+][C@@H](Cc1cccc(O)c1O)C(=O)[O-] 13351377 169247108 /nfs/dbraw/zinc/24/71/08/169247108.db2.gz NATUQRGCLABGAL-LURJTMIESA-N 0 0 197.190 0.052 40 10 ACCBRN [NH3+][C@H](C(=O)[O-])c1ccc(O)c(O)c1 2018402 169262033 /nfs/dbraw/zinc/26/20/33/169262033.db2.gz ZBWTWPZGSGMRTG-ZETCQYMHSA-N 0 0 183.163 0.182 40 10 in-vitro ACCBRN [NH3+][C@H](C(=O)[O-])c1cc(O)ccc1O 72191049 169262366 /nfs/dbraw/zinc/26/23/66/169262366.db2.gz YJVLTUAAYZRZML-ZETCQYMHSA-N 0 0 183.163 0.182 40 10 ACCBRN [NH3+][C@H](C(=O)[O-])c1ccc(O)cc1O 72191050 169262443 /nfs/dbraw/zinc/26/24/43/169262443.db2.gz WHCPMOJDSBYNAN-ZETCQYMHSA-N 0 0 183.163 0.182 40 10 ACCBRN [NH3+][C@H](CC(=O)[O-])c1cc(O)ccc1O 2586186 169263672 /nfs/dbraw/zinc/26/36/72/169263672.db2.gz PFOZQXQJMPCGIB-SSDOTTSWSA-N 0 0 197.190 0.572 40 10 ACCBRN [NH3+][C@H](CC(=O)[O-])c1cccc(O)c1O 2586185 169264091 /nfs/dbraw/zinc/26/40/91/169264091.db2.gz VSRNZQGKXGMPGF-ZCFIWIBFSA-N 0 0 197.190 0.572 40 10 ACCBRN [NH3+][C@H](Cc1cccc(O)c1O)C(=O)[O-] 13351383 169267964 /nfs/dbraw/zinc/26/79/64/169267964.db2.gz NATUQRGCLABGAL-ZCFIWIBFSA-N 0 0 197.190 0.052 40 10 ACCBRN Nc1cc(C=O)cc(O)c1O 143999051 169284621 /nfs/dbraw/zinc/28/46/21/169284621.db2.gz JVGAEQVTLUTMDG-UHFFFAOYSA-N 0 0 153.137 0.493 40 10 ACCBRN Nc1ccc(-n2nncc2CO)cc1 72186926 169290149 /nfs/dbraw/zinc/29/01/49/169290149.db2.gz CFVGYDYEZRTVAT-UHFFFAOYSA-N 0 0 190.206 0.342 40 10 ACCBRN Nc1ccc(-n2cnc(CO)c2)cc1 75579114 169290205 /nfs/dbraw/zinc/29/02/05/169290205.db2.gz SFHBJHIIKXHNTP-UHFFFAOYSA-N 0 0 189.218 0.947 40 10 ACCBRN Nc1ccc(C[C@@H]2COC(=O)N2)cc1 2524856 169291207 /nfs/dbraw/zinc/29/12/07/169291207.db2.gz WNAVSKJKDPLWBD-SECBINFHSA-N 0 0 192.218 0.920 40 10 ACCBRN Nc1ccc(N2CC[C@@H]2CO)cc1 95775578 169292401 /nfs/dbraw/zinc/29/24/01/169292401.db2.gz YKJGQXWXHPMZMH-SNVBAGLBSA-N 0 0 178.235 0.840 40 10 ACCBRN Nc1ccc(O)c(O)c1O 1598464 169292872 /nfs/dbraw/zinc/29/28/72/169292872.db2.gz ZLJTWBAYGJYHBY-UHFFFAOYSA-N 0 0 141.126 0.386 40 10 ACCBRN Nc1ccc(NC(=O)CO)cc1 36949449 169293005 /nfs/dbraw/zinc/29/30/05/169293005.db2.gz GTHQXNIEPWGIMQ-UHFFFAOYSA-N 0 0 166.180 0.200 40 10 ACCBRN Nc1ccc(N2CC[C@H]2CO)cc1 95775580 169293348 /nfs/dbraw/zinc/29/33/48/169293348.db2.gz YKJGQXWXHPMZMH-JTQLQIEISA-N 0 0 178.235 0.840 40 10 ACCBRN O=NNc1cnccn1 16940934 169315406 /nfs/dbraw/zinc/31/54/06/169315406.db2.gz AUWFXUHWMBMPTI-UHFFFAOYSA-N 0 0 124.103 0.950 40 10 ACCBRN O=C1C(=O)C2CCC1CC2 32213818 169365930 /nfs/dbraw/zinc/36/59/30/169365930.db2.gz WJSSILYUTTWPSP-UHFFFAOYSA-N 0 0 138.166 0.945 40 10 ACCBRN O=C1Cc2ccc(O)c(O)c2O1 96331064 169383738 /nfs/dbraw/zinc/38/37/38/169383738.db2.gz USNMMVBAVGTOIF-UHFFFAOYSA-N 0 0 166.132 0.559 40 10 ACCBRN O=CC1C(=O)O[C@H]2CC=C[C@@H]12 100210116 169392458 /nfs/dbraw/zinc/39/24/58/169392458.db2.gz IFWDODLFYRKCQR-PBFHFMIUSA-N 0 0 152.149 0.930 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