smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC(=O)OCOP(=O)(CCCN([O-])C(C)=O)OCOC(=O)CCC ZINC000084604935 205395304 /nfs/dbraw/zinc/39/53/04/205395304.db2.gz UFTBRBCHGYMPTN-UHFFFAOYSA-N -1 3 397.361 2.442 1 30 GEEFHM C[C@H](C=O)CC(=O)c1cc([C@H]2CC(=O)C3=C(C[C@@H](O)CC3=O)O2)cc([O-])c1O ZINC000100003116 291116767 /nfs/dbraw/zinc/11/67/67/291116767.db2.gz ZTNIDGFSKYUYCT-CQYMRFNGSA-N -1 3 388.372 2.323 1 30 biogenic,in-vitro GEEFHM O=C(CCCC1CCN(S(=O)(=O)c2ccc3ncsc3c2)CC1)N[O-] ZINC000073139301 205355724 /nfs/dbraw/zinc/35/57/24/205355724.db2.gz NCFDVPIZODGOBK-UHFFFAOYSA-N -1 3 383.495 2.373 1 30 GEEFHM COc1ccc(COc2ccc(N3CCN([C@@H](C)C(=O)N[O-])C3=O)cc2)cc1 ZINC000040394665 205063854 /nfs/dbraw/zinc/06/38/54/205063854.db2.gz JKMTWKFOEOLQQX-AWEZNQCLSA-N -1 3 385.420 2.410 1 30 GEEFHM Cc1cc(C)nc(NCC2=C(F)C=C3C(=O)C(C(=O)[O-])=CN4[C@H]3[C@@H]2OC[C@@H]4C)c1 ZINC000052636773 205132824 /nfs/dbraw/zinc/13/28/24/205132824.db2.gz FQMBJZKTOXANDB-GCKAQTDUSA-N -1 3 399.422 2.283 1 30 GEEFHM CC(C)CCN([C@@H](C(=O)N[O-])[C@H](C)O)S(=O)(=O)c1ccc2ccccc2c1 ZINC000073196615 205355508 /nfs/dbraw/zinc/35/55/08/205355508.db2.gz BCNQQPWDHJUQFQ-KBXCAEBGSA-N -1 3 394.493 2.131 1 30 GEEFHM COc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)N[O-])OC(C)C)cc2)cc1 ZINC000042922415 221945757 /nfs/dbraw/zinc/94/57/57/221945757.db2.gz LBKCSOUMADYGHM-UHFFFAOYSA-N -1 3 394.449 2.198 1 30 GEEFHM CS(=O)(=O)C1CCN(Cc2ccnc([N-]c3ncc(C#N)s3)c2)CC1 ZINC000001491196 581096728 /nfs/dbraw/zinc/09/67/28/581096728.db2.gz MAUCYALFIUOTRM-UHFFFAOYSA-N -1 3 377.495 2.162 1 30 GEEFHM CN(C)[C@@](C)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N[O-] ZINC000026654291 204846135 /nfs/dbraw/zinc/84/61/35/204846135.db2.gz UPPWLWGJBCEKOO-SFHVURJKSA-N -1 3 378.450 2.078 1 30 GEEFHM CC(C)CCN([C@@H](C(=O)N[O-])[C@@H](C)O)S(=O)(=O)c1ccc2ccccc2c1 ZINC000073196614 205355129 /nfs/dbraw/zinc/35/51/29/205355129.db2.gz BCNQQPWDHJUQFQ-RDTXWAMCSA-N -1 3 394.493 2.131 1 30 GEEFHM C/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc([O-])cc3O)[C@@H](O)[C@@H]2CO1 ZINC000084604662 205396096 /nfs/dbraw/zinc/39/60/96/205396096.db2.gz JCQWLKQBYHSHOG-DAYKGMGPSA-N -1 3 386.400 2.298 1 30 GEEFHM O=C(N[O-])[C@H]1CCCCN1S(=O)(=O)N1CC=C(c2ccc(Cl)cc2)CC1 ZINC000013587221 204497446 /nfs/dbraw/zinc/49/74/46/204497446.db2.gz HMOKTUUFXQHREN-MRXNPFEDSA-N -1 3 399.900 2.034 1 30 GEEFHM CCc1c(C)cc2c(c1[O-])C(=O)C1=C(C2=O)C(C)(C)C(=O)[C@](C)(C(=O)OC)O1 ZINC000013366079 206262640 /nfs/dbraw/zinc/26/26/40/206262640.db2.gz AWPSWILWXHEXFW-OAQYLSRUSA-N -1 3 386.400 2.453 1 30 GEEFHM CS(=O)(=O)c1ccc2nc(NC(=O)CCCCCCC(=O)N[O-])sc2c1 ZINC000073157500 208033757 /nfs/dbraw/zinc/03/37/57/208033757.db2.gz QOUOMRADIJOOGC-UHFFFAOYSA-N -1 3 399.494 2.484 1 30 GEEFHM CCNc1cc(O)c2c(c1)CC=CC(=O)C(O)=C([O-])CC[C@H](C)[C@H](C)OC2=O ZINC000095564437 208232332 /nfs/dbraw/zinc/23/23/32/208232332.db2.gz MWUFVYLAWAXDHQ-KZBZMQHESA-N -1 3 389.448 2.269 1 30 GEEFHM CCNc1cc(O)c2c(c1)CC=CC([O-])=C(O)C(=O)CC[C@H](C)[C@H](C)OC2=O ZINC000095564437 208232337 /nfs/dbraw/zinc/23/23/37/208232337.db2.gz MWUFVYLAWAXDHQ-KZBZMQHESA-N -1 3 389.448 2.269 1 30 GEEFHM O=C(Cc1cccc(NC(=O)c2cccc(COc3ccccc3)n2)n1)N[O-] ZINC000028462226 581101407 /nfs/dbraw/zinc/10/14/07/581101407.db2.gz KFDRTSJHRLYLBN-UHFFFAOYSA-N -1 3 378.388 2.356 1 30 GEEFHM CC(=O)c1ccc(N2CCN(C3=CC(=O)c4c(O)ccc([O-])c4C3=O)CC2)cc1 ZINC000001637743 206388556 /nfs/dbraw/zinc/38/85/56/206388556.db2.gz RQJRYRKHGIWNMD-UHFFFAOYSA-N -1 3 392.411 2.386 1 30 GEEFHM CC(=O)c1ccc(N2CCN(C3=CC(=O)c4c([O-])ccc(O)c4C3=O)CC2)cc1 ZINC000001637743 206388560 /nfs/dbraw/zinc/38/85/60/206388560.db2.gz RQJRYRKHGIWNMD-UHFFFAOYSA-N -1 3 392.411 2.386 1 30 GEEFHM CCCCC[C@H](CC(=O)N[O-])C(=O)N[C@H](C(=O)[C@@H]1CCC[C@H]1CO)C(C)C ZINC000028398243 207341140 /nfs/dbraw/zinc/34/11/40/207341140.db2.gz DOSHFTGUNAEXDE-HPFXQQBRSA-N -1 3 384.517 2.197 1 30 GEEFHM CC(=O)N1CC2(CC2)C[C@H](C(=O)N[O-])[C@H]1C(=O)N1C=C[C@H](c2ccccc2)CC1 ZINC000029038061 207352912 /nfs/dbraw/zinc/35/29/12/207352912.db2.gz ZOHXHAYMXURWLP-FHWLQOOXSA-N -1 3 397.475 2.039 1 30 GEEFHM CCCC(=O)OCOP(=O)(CCCC(=O)N[O-])OCOC(=O)CCC ZINC000084604938 208093570 /nfs/dbraw/zinc/09/35/70/208093570.db2.gz PUXXHTUHIMUUSN-UHFFFAOYSA-N -1 3 383.334 2.100 1 30 GEEFHM C=C(C)n1c2ccccc2n(Cc2nc3ccccc3n2Cc2nnn[n-]2)c1=O ZINC000028570468 206255491 /nfs/dbraw/zinc/25/54/91/206255491.db2.gz NTJBOJBVGXGJBU-UHFFFAOYSA-N -1 3 386.419 2.253 1 30 GEEFHM C=C(C)n1c2ccccc2n(Cc2nc3ccccc3n2Cc2nn[n-]n2)c1=O ZINC000028570468 206255495 /nfs/dbraw/zinc/25/54/95/206255495.db2.gz NTJBOJBVGXGJBU-UHFFFAOYSA-N -1 3 386.419 2.253 1 30 GEEFHM O=C(/C=C/c1ccccc1)N[C@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)N[O-] ZINC000045353786 207655265 /nfs/dbraw/zinc/65/52/65/207655265.db2.gz PYYHYACWZHNHRI-HKUPYCBJSA-N -1 3 387.823 2.372 1 30 GEEFHM O=C(N[O-])C(=O)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1 ZINC000028468319 207343010 /nfs/dbraw/zinc/34/30/10/207343010.db2.gz SSUYTZIEGZJXKK-UHFFFAOYSA-N -1 3 398.400 2.058 1 30 GEEFHM CCCC(=O)OCOP(=O)(CCCC(=O)N(C)[O-])OCOC(=O)CCC ZINC000084604940 208093729 /nfs/dbraw/zinc/09/37/29/208093729.db2.gz DOWGXUIUOLOBJD-UHFFFAOYSA-N -1 3 397.361 2.442 1 30 GEEFHM C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(C)cc([O-])cc1O)C2 ZINC000066124385 206281323 /nfs/dbraw/zinc/28/13/23/206281323.db2.gz GIROBNCADSJPIJ-OQBWYENPSA-N -1 3 386.400 2.442 3 30 in-vitro GEEFHM O=C(NCC(F)(F)C(F)(F)C(F)(F)F)c1cccc(Cc2nnn[n-]2)c1 ZINC000028020928 207334793 /nfs/dbraw/zinc/33/47/93/207334793.db2.gz LXUOAXPVQWGIIW-UHFFFAOYSA-N -1 3 385.243 2.353 1 30 GEEFHM O=C(NCC(F)(F)C(F)(F)C(F)(F)F)c1cccc(Cc2nn[n-]n2)c1 ZINC000028020928 207334797 /nfs/dbraw/zinc/33/47/97/207334797.db2.gz LXUOAXPVQWGIIW-UHFFFAOYSA-N -1 3 385.243 2.353 1 30 GEEFHM COc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3CC=CCN([O-])C3=O)s2)cc1 ZINC000073404110 208036646 /nfs/dbraw/zinc/03/66/46/208036646.db2.gz AFHDVSQBDWGAQU-CQSZACIVSA-N -1 3 394.474 2.248 1 30 GEEFHM CC#CCOc1ccc(S(=O)(=O)[C@H](C(=O)N[O-])c2ccc(OC)cc2)cc1 ZINC000013585991 209163373 /nfs/dbraw/zinc/16/33/73/209163373.db2.gz NOIOOWNKXMUESY-SFHVURJKSA-N -1 3 389.429 2.118 1 30 GEEFHM CC(C)CCN([C@@H](C(=O)N[O-])C(C)C)S(=O)(=O)c1ccc2c(c1)CCO2 ZINC000073169698 211125535 /nfs/dbraw/zinc/12/55/35/211125535.db2.gz OOUAVDQEGOBVOR-QGZVFWFLSA-N -1 3 384.498 2.188 1 30 GEEFHM O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1F)N[O-] ZINC000013808316 210092593 /nfs/dbraw/zinc/09/25/93/210092593.db2.gz HVHBPSLGXXXKOR-UHFFFAOYSA-N -1 3 380.307 2.413 1 30 GEEFHM CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)N[O-] ZINC000013438427 210060945 /nfs/dbraw/zinc/06/09/45/210060945.db2.gz RBLCSCFFNCADJO-CLYVBNDRSA-N -1 3 390.376 2.482 1 30 GEEFHM CCCCc1ccc(C#Cc2ccc(S(=O)(=O)NCC(=O)N[O-])s2)cc1 ZINC000072175266 212057280 /nfs/dbraw/zinc/05/72/80/212057280.db2.gz YZKJTNXYLZWHHJ-UHFFFAOYSA-N -1 3 392.502 2.274 1 30 GEEFHM Cn1nnnc1[N-]C(=O)N1CCC2(C[C@H](c3cccc(Cl)c3)CO2)CC1 ZINC000073169564 211125600 /nfs/dbraw/zinc/12/56/00/211125600.db2.gz PBXRCXSQLYJXRY-ZDUSSCGKSA-N -1 3 376.848 2.448 1 30 GEEFHM O=C(N[O-])C1(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCOCC1 ZINC000072111259 211069581 /nfs/dbraw/zinc/06/95/81/211069581.db2.gz XQXSQQVRMVVPJW-UHFFFAOYSA-N -1 3 377.418 2.307 1 30 GEEFHM CCc1c(C)cc2c(c1[O-])C(=O)C1=C(C2=O)C(C)(C)C(=O)[C@@](C)(C(=O)OC)O1 ZINC000013366076 210059734 /nfs/dbraw/zinc/05/97/34/210059734.db2.gz AWPSWILWXHEXFW-NRFANRHFSA-N -1 3 386.400 2.453 1 30 GEEFHM CC#CCOc1ccc(S(=O)(=O)[C@@H](C(=O)N[O-])c2ccc(OC)cc2)cc1 ZINC000013585993 209162849 /nfs/dbraw/zinc/16/28/49/209162849.db2.gz NOIOOWNKXMUESY-GOSISDBHSA-N -1 3 389.429 2.118 1 30 GEEFHM C[C@@](CCc1ccc(-c2ccc3c(c2)OCO3)cc1)(C(=O)N[O-])S(C)(=O)=O ZINC000068266896 211033980 /nfs/dbraw/zinc/03/39/80/211033980.db2.gz NUJZDOQEEVSPKK-LJQANCHMSA-N -1 3 391.445 2.324 1 30 GEEFHM CC[C@H](C(=O)N[O-])[C@H](C(=O)N1CCCC[C@H]1C(=O)NC)c1ccc(Cl)cc1 ZINC000034801778 581093878 /nfs/dbraw/zinc/09/38/78/581093878.db2.gz NRCQPJPKKZDRND-HRCADAONSA-N -1 3 395.887 2.082 1 30 GEEFHM Cc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2C(=O)N[O-])o1 ZINC000072127965 211072573 /nfs/dbraw/zinc/07/25/73/211072573.db2.gz ONFOWENUUBUHBJ-LSDHHAIUSA-N -1 3 382.420 2.390 1 30 GEEFHM C/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc([O-])cc3O)[C@H](O)[C@H]2CO1 ZINC000084634322 211172690 /nfs/dbraw/zinc/17/26/90/211172690.db2.gz JCQWLKQBYHSHOG-NRKPLWJESA-N -1 3 386.400 2.298 1 30 GEEFHM COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](C(=O)N[O-])C(C)C)cc1 ZINC000010450295 221103559 /nfs/dbraw/zinc/10/35/59/221103559.db2.gz ZGSTVUAZFACDLH-SFHVURJKSA-N -1 3 392.477 2.416 1 30 GEEFHM Cc1cc(C)nc(NCC2=C(F)C=C3C(=O)C(C(=O)[O-])=CN4[C@@H](C)CO[C@@H]2[C@H]34)c1 ZINC000052636776 222005776 /nfs/dbraw/zinc/00/57/76/222005776.db2.gz FQMBJZKTOXANDB-OPURJYLOSA-N -1 3 399.422 2.283 1 30 GEEFHM CCO[P@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@H]1C(=O)N[O-] ZINC000013472472 221268957 /nfs/dbraw/zinc/26/89/57/221268957.db2.gz RBLCSCFFNCADJO-XRHLQHRESA-N -1 3 390.376 2.482 1 30 GEEFHM COc1ccc(-c2ccc(CN3[C@@H](C(=O)N[O-])CCCS3(=O)=O)cc2)cc1 ZINC000013579368 221274746 /nfs/dbraw/zinc/27/47/46/221274746.db2.gz QVCXUWWKONKLBL-GOSISDBHSA-N -1 3 390.461 2.162 1 30 GEEFHM COc1ccc(S(=O)(=O)[C@](Cc2cccnc2)(CC(C)C)C(=O)N[O-])cc1 ZINC000013520826 221270528 /nfs/dbraw/zinc/27/05/28/221270528.db2.gz OQOVBCVMAHMMFY-IBGZPJMESA-N -1 3 392.477 2.397 1 30 GEEFHM COc1ccc([N-]S(=O)(=O)c2cccc(C#N)c2)cc1N1CCN(C)CC1 ZINC000013782736 221289778 /nfs/dbraw/zinc/28/97/78/221289778.db2.gz SPABOTAGPDYZKL-UHFFFAOYSA-N -1 3 386.477 2.119 1 30 GEEFHM COc1ccc(S(=O)(=O)N(CC(=O)N[O-])Cc2ccc(Cl)cc2)cc1 ZINC000013764090 221288127 /nfs/dbraw/zinc/28/81/27/221288127.db2.gz HBPRCALADDGDIK-UHFFFAOYSA-N -1 3 384.841 2.045 1 30 GEEFHM COc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)N[O-])cc1 ZINC000010450310 221104215 /nfs/dbraw/zinc/10/42/15/221104215.db2.gz QTXKDSNGGLBSKK-GFCCVEGCSA-N -1 3 398.868 2.433 1 30 GEEFHM COc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)N[O-])cc1 ZINC000010450309 221104348 /nfs/dbraw/zinc/10/43/48/221104348.db2.gz QTXKDSNGGLBSKK-LBPRGKRZSA-N -1 3 398.868 2.433 1 30 GEEFHM O=C1c2c([O-])ccc(O)c2C(=O)C(N2CCN(c3ccccn3)CC2)=C1Cl ZINC000073242576 136171444 /nfs/dbraw/zinc/17/14/44/136171444.db2.gz HXZVEVXNUBFBGD-UHFFFAOYSA-N -1 3 385.807 2.144 1 30 GEEFHM O=C1c2c(O)ccc([O-])c2C(=O)C(N2CCN(c3ccccn3)CC2)=C1Cl ZINC000073242576 136171445 /nfs/dbraw/zinc/17/14/45/136171445.db2.gz HXZVEVXNUBFBGD-UHFFFAOYSA-N -1 3 385.807 2.144 1 30 GEEFHM COc1ccc(S(=O)(=O)N(CC(=O)N[O-])C23CC4CC(CC(C4)C2)C3)cc1 ZINC000095561484 222354224 /nfs/dbraw/zinc/35/42/24/222354224.db2.gz YRNDCSSKXRTPOA-UHFFFAOYSA-N -1 3 394.493 2.160 1 30 GEEFHM COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](C(=O)N[O-])C(C)C)cc1 ZINC000000581375 212163313 /nfs/dbraw/zinc/16/33/13/212163313.db2.gz ZGSTVUAZFACDLH-GOSISDBHSA-N -1 3 392.477 2.416 1 30 GEEFHM CC(C)ON(CC(=O)N[O-])S(=O)(=O)c1ccc(OCc2ccccc2)cc1 ZINC000095590706 222357931 /nfs/dbraw/zinc/35/79/31/222357931.db2.gz VSUXZSBNVGDRKL-UHFFFAOYSA-N -1 3 394.449 2.102 1 30 GEEFHM