smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](CN(C)C)Oc1ccccc1NC1=C(Cl)C(=O)C(Nc2ccccc2O[C@@H](C)C[NH+](C)C)=C(Cl)C1=O ZINC000001670301 551688582 /nfs/dbraw/zinc/68/85/82/551688582.db2.gz PPHONBLULYWVTO-ROUUACIJSA-N 1 1 561.510 4.921 40 30 KJEBMO C[C@H](CN(C)C)Oc1ccccc1NC1=C(Cl)C(=O)C(Nc2ccccc2O[C@H](C)C[NH+](C)C)=C(Cl)C1=O ZINC000001670304 551688647 /nfs/dbraw/zinc/68/86/47/551688647.db2.gz PPHONBLULYWVTO-QZTJIDSGSA-N 1 1 561.510 4.921 40 30 KJEBMO C=C(C)Cc1c2c3ccnc4c3n(c2ccc1OCC(=O)NC[C@H]1CCC[N@@H+]1CC)c(=O)c1ccccc14 ZINC000008792523 553147707 /nfs/dbraw/zinc/14/77/07/553147707.db2.gz VBZUJQKOZMSTLZ-HXUWFJFHSA-N 1 1 508.622 4.690 40 30 biogenic KJEBMO C=C(C)Cc1c2c3ccnc4c3n(c2ccc1OCC(=O)NC[C@@H]1CCC[N@@H+]1CC)c(=O)c1ccccc14 ZINC000008792525 553147754 /nfs/dbraw/zinc/14/77/54/553147754.db2.gz VBZUJQKOZMSTLZ-FQEVSTJZSA-N 1 1 508.622 4.690 40 30 biogenic KJEBMO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@H+]1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1 ZINC000012883089 553425762 /nfs/dbraw/zinc/42/57/62/553425762.db2.gz LQHLZZKYYXMPRY-YHRZKWCGSA-N 1 1 501.667 4.914 40 30 KJEBMO C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@H+]1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1 ZINC000012883100 553425748 /nfs/dbraw/zinc/42/57/48/553425748.db2.gz LQHLZZKYYXMPRY-JRMWZFOSSA-N 1 1 501.667 4.914 40 30 KJEBMO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@H+]1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1 ZINC000012883108 553425797 /nfs/dbraw/zinc/42/57/97/553425797.db2.gz LQHLZZKYYXMPRY-OYZBTBPNSA-N 1 1 501.667 4.914 40 30 KJEBMO N#C/C(C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=c1\s/c(=C/c2ccc(Cl)cc2)c(=O)n1-c1ccccc1 ZINC000029501287 553846300 /nfs/dbraw/zinc/84/63/00/553846300.db2.gz OBALUIWKPUGEFW-INHZKVBXSA-N 1 1 617.174 4.989 40 30 KJEBMO N#C/C(C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C\c2ccc(Cl)cc2)c(=O)n1-c1ccccc1 ZINC000029501296 553846345 /nfs/dbraw/zinc/84/63/45/553846345.db2.gz OBALUIWKPUGEFW-IMPKUPCNSA-N 1 1 617.174 4.989 40 30 KJEBMO C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](CCCN4CCOCC4)Cc4cccc(OC)c4OC)[C@@H]3C[C@@H]12 ZINC000036507495 554225053 /nfs/dbraw/zinc/22/50/53/554225053.db2.gz VPSXFBMPWJDTHT-LGYWSLSYSA-N 1 1 526.718 4.542 40 30 KJEBMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](CCCN4CCOCC4)Cc4cccc(OC)c4OC)[C@@H]3C[C@@H]12 ZINC000036507496 554225021 /nfs/dbraw/zinc/22/50/21/554225021.db2.gz VPSXFBMPWJDTHT-KJULBAGWSA-N 1 1 526.718 4.542 40 30 KJEBMO C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](CCCN4CCOCC4)Cc4cccc(OC)c4OC)[C@@H]3C[C@H]12 ZINC000036507497 554224994 /nfs/dbraw/zinc/22/49/94/554224994.db2.gz VPSXFBMPWJDTHT-COLZSVSVSA-N 1 1 526.718 4.542 40 30 KJEBMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](CCCN4CCOCC4)Cc4cccc(OC)c4OC)[C@@H]3C[C@H]12 ZINC000036507499 554225008 /nfs/dbraw/zinc/22/50/08/554225008.db2.gz VPSXFBMPWJDTHT-GQINNTFPSA-N 1 1 526.718 4.542 40 30 KJEBMO O=[N+]([O-])c1cc(/C=N/n2cnnc2SCc2ccccc2)ccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000059489962 554398628 /nfs/dbraw/zinc/39/86/28/554398628.db2.gz AFZNGLCCMBDOLQ-RDRPBHBLSA-N 1 1 513.627 4.683 40 30 KJEBMO Cc1nnc(SCc2ccccc2)n1/N=C/c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000059489979 554398725 /nfs/dbraw/zinc/39/87/25/554398725.db2.gz RZLQEPNLMOFQBA-VUTHCHCSSA-N 1 1 527.654 4.991 40 30 KJEBMO COc1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n(CCc3ccccc3)c2=O)cc1OC ZINC000097981782 553996911 /nfs/dbraw/zinc/99/69/11/553996911.db2.gz NEPUCAAJORMWHD-RINFRFPZSA-N 1 1 670.835 4.607 40 30 KJEBMO CCOc1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n(Cc3ccc(OC)cc3)c2=O)cc1 ZINC000097981833 553997266 /nfs/dbraw/zinc/99/72/66/553997266.db2.gz RAPJIFBPBWIQHE-CCSMJOCUSA-N 1 1 670.835 4.802 40 30 KJEBMO N#C/C(C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C/c2ccccn2)c(=O)n1-c1ccccc1C(F)(F)F ZINC000097981869 553997969 /nfs/dbraw/zinc/99/79/69/553997969.db2.gz APSRRONHJWETFW-HWWDJRFKSA-N 1 1 651.714 4.750 40 30 KJEBMO O=[N+]([O-])c1cc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCOCC3)c2)ccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000100473146 554399814 /nfs/dbraw/zinc/39/98/14/554399814.db2.gz BALKDNZONNZQDI-YQCHCMBFSA-N 1 1 632.787 4.679 40 30 KJEBMO N#Cc1c(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000101313022 554721404 /nfs/dbraw/zinc/72/14/04/554721404.db2.gz YKFKWZGLDHCMSR-UHFFFAOYSA-N 1 1 539.627 4.958 40 30 KJEBMO N#Cc1c(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000101313022 554721401 /nfs/dbraw/zinc/72/14/01/554721401.db2.gz YKFKWZGLDHCMSR-UHFFFAOYSA-N 1 1 539.627 4.958 40 30 KJEBMO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319400 554726977 /nfs/dbraw/zinc/72/69/77/554726977.db2.gz ALXRYZSTWVMTRR-YWZJMRMNSA-N 1 1 600.807 4.579 40 30 KJEBMO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319402 554727208 /nfs/dbraw/zinc/72/72/08/554727208.db2.gz ALXRYZSTWVMTRR-OSZNOQESSA-N 1 1 600.807 4.579 40 30 KJEBMO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319407 554727146 /nfs/dbraw/zinc/72/71/46/554727146.db2.gz ALXRYZSTWVMTRR-BMADRYERSA-N 1 1 600.807 4.579 40 30 KJEBMO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319410 554727237 /nfs/dbraw/zinc/72/72/37/554727237.db2.gz ALXRYZSTWVMTRR-YQSDLSJESA-N 1 1 600.807 4.579 40 30 KJEBMO N#Cc1ccc(-c2ccc(OC[C@H](O)C[NH+]3CCN(C[C@H](O)COc4ccc(-c5ccc(C#N)cc5)cc4)CC3)cc2)cc1 ZINC000101859405 554843961 /nfs/dbraw/zinc/84/39/61/554843961.db2.gz DMTBYJRWDMMIIQ-AQOUDTPCSA-N 1 1 588.708 4.561 40 30 KJEBMO N#Cc1ccc(-c2ccc(OC[C@H](O)CN3CC[NH+](C[C@H](O)COc4ccc(-c5ccc(C#N)cc5)cc4)CC3)cc2)cc1 ZINC000101859405 554843960 /nfs/dbraw/zinc/84/39/60/554843960.db2.gz DMTBYJRWDMMIIQ-AQOUDTPCSA-N 1 1 588.708 4.561 40 30 KJEBMO N#Cc1ccc(-c2ccc(OC[C@@H](O)CN3CC[NH+](C[C@H](O)COc4ccc(-c5ccc(C#N)cc5)cc4)CC3)cc2)cc1 ZINC000101859411 554844032 /nfs/dbraw/zinc/84/40/32/554844032.db2.gz DMTBYJRWDMMIIQ-HEVIKAOCSA-N 1 1 588.708 4.561 40 30 KJEBMO N#Cc1ccc(-c2ccc(OC[C@H](O)CN3CC[NH+](C[C@@H](O)COc4ccc(-c5ccc(C#N)cc5)cc4)CC3)cc2)cc1 ZINC000101859416 554844008 /nfs/dbraw/zinc/84/40/08/554844008.db2.gz DMTBYJRWDMMIIQ-KKLWWLSJSA-N 1 1 588.708 4.561 40 30 KJEBMO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CC[NH2+]CC3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102192753 1067211932 /nfs/dbraw/zinc/21/19/32/1067211932.db2.gz GBRPKOOENVNLLU-XMMPIXPASA-N 1 1 532.468 4.656 40 30 KJEBMO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CC[NH2+]CC3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102192759 1067211921 /nfs/dbraw/zinc/21/19/21/1067211921.db2.gz GBRPKOOENVNLLU-DEOSSOPVSA-N 1 1 532.468 4.656 40 30 KJEBMO CN(C)S(=O)(=O)c1cc(/N=C/c2ccc(N3CC[NH+](Cc4ccccc4)CC3)c([N+](=O)[O-])c2)ccc1N1CCCCC1 ZINC000103766932 555473321 /nfs/dbraw/zinc/47/33/21/555473321.db2.gz RZHFQCMIXJFCET-AWSUPERCSA-N 1 1 590.750 4.908 40 30 KJEBMO COc1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n(-c3cccc(C)c3)c2=O)c(OC)c1 ZINC000150466514 571507782 /nfs/dbraw/zinc/50/77/82/571507782.db2.gz WITHHYKIHAYVNP-ZHIVJJNNSA-N 1 1 656.808 4.662 40 30 KJEBMO Cc1c(Cl)cccc1-n1c(=O)/c(=C\c2cccnc2)s/c1=C(/C#N)C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000150466872 571508103 /nfs/dbraw/zinc/50/81/03/571508103.db2.gz QKNXUYLBLKWODN-BFOMMTNLSA-N 1 1 632.189 4.693 40 30 KJEBMO Cc1c(Cl)cccc1-n1c(=O)/c(=C\c2ccncc2)s/c1=C(/C#N)C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000150466883 571508101 /nfs/dbraw/zinc/50/81/01/571508101.db2.gz SFOSDUNISMTGKW-KEUUJXMGSA-N 1 1 632.189 4.693 40 30 KJEBMO COc1ccc(Cn2c(=O)/c(=C\c3c(F)cccc3F)s/c2=C(/C#N)C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000150467321 571508136 /nfs/dbraw/zinc/50/81/36/571508136.db2.gz WJRCPHMFEFCVQB-FOHVXRSGSA-N 1 1 662.762 4.682 40 30 KJEBMO CCOc1ccc(/C=c2\s/c(=C(\C#N)C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n(Cc3ccc(OC)cc3)c2=O)cc1 ZINC000159343512 571530161 /nfs/dbraw/zinc/53/01/61/571530161.db2.gz RAPJIFBPBWIQHE-KZHKHTKQSA-N 1 1 670.835 4.802 40 30 KJEBMO COc1ccc(Cn2c(=O)/c(=C/c3c(F)cccc3F)s/c2=C(\C#N)C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000159343793 571530203 /nfs/dbraw/zinc/53/02/03/571530203.db2.gz WJRCPHMFEFCVQB-RZDGHZTJSA-N 1 1 662.762 4.682 40 30 KJEBMO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@H+]1CCC[C@H]1C(O)(c1ccccc1)c1ccccc1 ZINC000217492930 1066506219 /nfs/dbraw/zinc/50/62/19/1066506219.db2.gz LQHLZZKYYXMPRY-URZTXAICSA-N 1 1 501.667 4.914 40 30 KJEBMO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000226820522 572141973 /nfs/dbraw/zinc/14/19/73/572141973.db2.gz ALXRYZSTWVMTRR-FUCFKXMVSA-N 1 1 600.807 4.579 40 30 KJEBMO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000226820537 572142002 /nfs/dbraw/zinc/14/20/02/572142002.db2.gz ALXRYZSTWVMTRR-XTORGCHPSA-N 1 1 600.807 4.579 40 30 KJEBMO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000245228639 572205267 /nfs/dbraw/zinc/20/52/67/572205267.db2.gz ALXRYZSTWVMTRR-MJMTZAMNSA-N 1 1 600.807 4.579 40 30 KJEBMO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000245228640 572205421 /nfs/dbraw/zinc/20/54/21/572205421.db2.gz ALXRYZSTWVMTRR-XDLFBFRYSA-N 1 1 600.807 4.579 40 30 KJEBMO CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2OC(=O)c2ccccc2)[C@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O ZINC000253476101 1067141215 /nfs/dbraw/zinc/14/12/15/1067141215.db2.gz ZHLSXNLCQSCHHR-JVQYYQIBSA-N 1 1 673.844 4.537 40 30 KJEBMO CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2OC(=O)c2ccccc2)[C@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O ZINC000299888835 1066491510 /nfs/dbraw/zinc/49/15/10/1066491510.db2.gz ZHLSXNLCQSCHHR-UYLBVFESSA-N 1 1 673.844 4.537 40 30 KJEBMO CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[N@H+](C)C3)nnc1-c1ccc(Cl)cc1Cl ZINC000408582660 572264972 /nfs/dbraw/zinc/26/49/72/572264972.db2.gz OPEVWQFPIWMRQE-UHFFFAOYSA-N 1 1 507.472 4.924 40 30 KJEBMO CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[N@@H+](C)C3)nnc1-c1ccc(Cl)cc1Cl ZINC000408582660 572264971 /nfs/dbraw/zinc/26/49/71/572264971.db2.gz OPEVWQFPIWMRQE-UHFFFAOYSA-N 1 1 507.472 4.924 40 30 KJEBMO COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3sc4c(c3C#N)CC[N@H+](C)C4)n2)cc1 ZINC000408583232 572265288 /nfs/dbraw/zinc/26/52/88/572265288.db2.gz SSQHBPMZFMDVDJ-UHFFFAOYSA-N 1 1 519.574 4.823 40 30 KJEBMO COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3sc4c(c3C#N)CC[N@@H+](C)C4)n2)cc1 ZINC000408583232 572265287 /nfs/dbraw/zinc/26/52/87/572265287.db2.gz SSQHBPMZFMDVDJ-UHFFFAOYSA-N 1 1 519.574 4.823 40 30 KJEBMO C[NH+]1CCN(c2ccc(/C=N/c3sc4c(c3C(=O)NCc3ccco3)CCCC4)cc2[N+](=O)[O-])CC1 ZINC000409088361 1066869927 /nfs/dbraw/zinc/86/99/27/1066869927.db2.gz XFZPOKOGJFYRTH-LQKURTRISA-N 1 1 507.616 4.561 40 30 KJEBMO C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2/C=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)CC1 ZINC000409089420 1066867557 /nfs/dbraw/zinc/86/75/57/1066867557.db2.gz IJIUXMJVHXBSKS-LQKURTRISA-N 1 1 507.616 4.561 40 30 KJEBMO COc1ccc(CCN2C[C@H](O)C(C)(C)COCCC[C@H]3C[N@@H+](Cc4cccc(C#N)c4)CC[C@H]3CC2=O)cc1 ZINC001534612062 1067200051 /nfs/dbraw/zinc/20/00/51/1067200051.db2.gz DXZMAHMVURZPGV-QMOZSOIISA-N 1 1 547.740 4.664 40 30 KJEBMO CC1(C)COCCC[C@H]2C[N@@H+](Cc3cccc(C#N)c3)CC[C@H]2CC(=O)N(Cc2ccccc2)C[C@@H]1O ZINC001534612584 1067200654 /nfs/dbraw/zinc/20/06/54/1067200654.db2.gz ISUAAAHVYSMPCA-AWCRTANDSA-N 1 1 503.687 4.613 40 30 KJEBMO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@H](CC(=O)NCC[NH+](C)C)c2ccc(SC)cc2)C(=O)C[C@H]1C ZINC001547138351 1067201156 /nfs/dbraw/zinc/20/11/56/1067201156.db2.gz INAIMGXSDGGOJX-LCUVTVSSSA-N 1 1 603.137 4.666 40 30 KJEBMO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@@H](CC(=O)NCC[NH+](C)C)c2ccc(SC)cc2)C(=O)C[C@H]1C ZINC001547138352 1067201201 /nfs/dbraw/zinc/20/12/01/1067201201.db2.gz INAIMGXSDGGOJX-NQNGNYMJSA-N 1 1 603.137 4.666 40 30 KJEBMO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C(=CNCCNc2cc[nH+]c3cc(Cl)ccc23)C(=O)C[C@H]1C ZINC001547138485 1067201918 /nfs/dbraw/zinc/20/19/18/1067201918.db2.gz BGDDOPQPLKNSRC-YMNHFESYSA-N 1 1 570.429 4.636 40 30 KJEBMO C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)C2OC(C)=O)CCCC1 ZINC001560410718 1067205984 /nfs/dbraw/zinc/20/59/84/1067205984.db2.gz GTNVTEDUTKLAAJ-MALYJANWSA-N 1 1 528.778 4.571 40 30 KJEBMO