smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Fc1cc(F)cc(CSc2ccccc2[N-]C(=S)N[C@@H]2C[C@@H]3C=C[C@H]2C3)c1 ZINC000001043800 557154938 /nfs/dbraw/zinc/15/49/38/557154938.db2.gz UTFDCYODCBYZRQ-FRIZHTMISA-N -1 0 402.535 5.508 10 0 HKAERM O=C([O-])C[C@H](CC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1Cl ZINC000001045926 557156131 /nfs/dbraw/zinc/15/61/31/557156131.db2.gz DAIJTOUKOJKYJK-VIFPVBQESA-N -1 0 421.107 5.887 10 0 HKAERM O=C([O-])C[C@@H](CC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1Cl ZINC000001045927 557156045 /nfs/dbraw/zinc/15/60/45/557156045.db2.gz DAIJTOUKOJKYJK-SECBINFHSA-N -1 0 421.107 5.887 10 0 HKAERM Cc1cccc([C@@H](CC(=O)[O-])NC(=O)OCC2c3ccccc3-c3ccccc32)c1C ZINC000002505610 571315704 /nfs/dbraw/zinc/31/57/04/571315704.db2.gz MDOLUQUOPWWKOG-XMMPIXPASA-N -1 0 415.489 5.358 10 0 HKAERM O=C([O-])C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1c(F)cccc1F ZINC000002511608 560851998 /nfs/dbraw/zinc/85/19/98/560851998.db2.gz YQNVBYKPZSXGEK-OAQYLSRUSA-N -1 0 423.415 5.019 10 0 HKAERM CSc1ccc(CN2c3cc(C(=O)[O-])ccc3Sc3ccccc3C2=O)cc1 ZINC000003018317 557784497 /nfs/dbraw/zinc/78/44/97/557784497.db2.gz YNXJMPZUUBVQHI-UHFFFAOYSA-N -1 0 407.516 5.418 10 0 HKAERM O=C([O-])c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)c1ccccc1S2 ZINC000003030597 557442737 /nfs/dbraw/zinc/44/27/37/557442737.db2.gz FWFJYCJCLDGCIR-UHFFFAOYSA-N -1 0 413.857 5.489 10 0 HKAERM CCOc1ccc(CN2c3cc(C(=O)[O-])ccc3Sc3ccccc3C2=O)cc1 ZINC000003030831 557442706 /nfs/dbraw/zinc/44/27/06/557442706.db2.gz WBDXNXDORBUNIP-UHFFFAOYSA-N -1 0 405.475 5.095 10 0 HKAERM O=C(Nc1ccc(Cl)cc1)c1ccc(OC(=S)[N-]c2ccc(Cl)cc2)cc1 ZINC000003082579 568854274 /nfs/dbraw/zinc/85/42/74/568854274.db2.gz ZGXQTHRBINMOES-UHFFFAOYSA-N -1 0 417.317 6.022 10 0 HKAERM CC(C)=CCC/C(C)=C/COc1cc(O)c2c(c1)cc1c(c2O)C(=O)C[C@@](C)(O)C1 ZINC000004098465 560195716 /nfs/dbraw/zinc/19/57/16/560195716.db2.gz KZPCPZBBGCTGCN-RGRKMCAKSA-N -1 0 410.510 5.202 10 0 in-vitro HKAERM Fc1cc(F)cc(CSc2ccccc2[N-]C(=S)N[C@H]2C[C@@H]3C=C[C@H]2C3)c1 ZINC000004363567 557547067 /nfs/dbraw/zinc/54/70/67/557547067.db2.gz UTFDCYODCBYZRQ-WTANOLMUSA-N -1 0 402.535 5.508 10 0 HKAERM O=S(=O)([O-])c1cccc2c(Nc3ccc(O)cc3)ccc(Nc3ccccc3)c21 ZINC000005421764 557652824 /nfs/dbraw/zinc/65/28/24/557652824.db2.gz HDHZOKVESWSUET-UHFFFAOYSA-N -1 0 406.463 5.279 10 0 HKAERM COc1ccccc1Nc1nc(Cl)nc([N-]c2nc(-c3ccccc3)cs2)n1 ZINC000005738976 557672104 /nfs/dbraw/zinc/67/21/04/557672104.db2.gz UWAYBWYGGKELFT-UHFFFAOYSA-N -1 0 410.890 5.144 10 0 HKAERM CC1CCN(C(=O)c2ccccc2C(=O)Nc2ccc3[n-]c(=S)sc3c2)CC1 ZINC000005791805 557674692 /nfs/dbraw/zinc/67/46/92/557674692.db2.gz PHMXTFAKKWFGSX-UHFFFAOYSA-N -1 0 411.552 5.083 10 0 HKAERM CC(C)=CCC/C(C)=C/Cc1cc(-c2cc(=O)c3c(O)cc([O-])cc3o2)ccc1O ZINC000005854072 291284718 /nfs/dbraw/zinc/28/47/18/291284718.db2.gz UXXAQCSTQAIKEM-FRKPEAEDSA-N -1 0 406.478 5.812 10 0 biogenic,in-vitro HKAERM C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-] ZINC000006036380 574412712 /nfs/dbraw/zinc/41/27/12/574412712.db2.gz WVXOMPRLWLXFAP-KQOPCUSDSA-N -1 0 416.646 6.453 10 0 endogenous,in-man HKAERM C[C@H](CCC[C@H](C)C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000006036395 574412707 /nfs/dbraw/zinc/41/27/07/574412707.db2.gz WVXOMPRLWLXFAP-DDMWTQRYSA-N -1 0 416.646 6.453 10 0 endogenous,in-man HKAERM CCOc1ccc(-c2cc(NC(=O)c3cccc(Cl)c3)c(C(=O)[O-])s2)cc1 ZINC000006808151 569132465 /nfs/dbraw/zinc/13/24/65/569132465.db2.gz PYVLYMIGGAMBLU-UHFFFAOYSA-N -1 0 401.871 5.418 10 0 HKAERM O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl ZINC000008648215 557798277 /nfs/dbraw/zinc/79/82/77/557798277.db2.gz REVBLZAZWLUZFW-CUWOSUSNSA-N -1 0 418.276 5.247 10 0 HKAERM O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl ZINC000008648216 557798241 /nfs/dbraw/zinc/79/82/41/557798241.db2.gz REVBLZAZWLUZFW-GOCROKSSSA-N -1 0 418.276 5.247 10 0 HKAERM COc1ccc(-c2csc(C)n2)cc1S(=O)(=O)[N-]c1ccc(C(C)C)cc1 ZINC000013358237 569411529 /nfs/dbraw/zinc/41/15/29/569411529.db2.gz SOWHPLUEIZTAFP-UHFFFAOYSA-N -1 0 402.541 5.051 10 0 HKAERM CCCCCCOc1c(Br)cc(CCC(=O)[O-])cc1Br ZINC000013643210 581093919 /nfs/dbraw/zinc/09/39/19/581093919.db2.gz FVDRTJXVCUAOCA-UHFFFAOYSA-N -1 0 408.130 5.188 10 0 in-vivo HKAERM CC(C)=CCc1c([O-])cc2occ(-c3ccc4c(c3)C=CC(C)(C)O4)c(=O)c2c1O ZINC000014558326 291286306 /nfs/dbraw/zinc/28/63/06/291286306.db2.gz CUDNUXBRPAPDBJ-UHFFFAOYSA-N -1 0 404.462 5.564 10 0 biogenic,in-vitro HKAERM CC(C)=CCc1c([O-])cc2occ(-c3ccc4c(c3O)C=CC(C)(C)O4)c(=O)c2c1O ZINC000014558332 291286320 /nfs/dbraw/zinc/28/63/20/291286320.db2.gz QQUXNFZAFOMGTQ-UHFFFAOYSA-N -1 0 420.461 5.270 10 0 biogenic,in-vitro HKAERM CC(C)=CCc1c(O)c2c(cc1-c1coc3cc([O-])cc(O)c3c1=O)C=CC(C)(C)O2 ZINC000014679177 291285786 /nfs/dbraw/zinc/28/57/86/291285786.db2.gz MXRSYAGBZPTIHM-UHFFFAOYSA-N -1 0 420.461 5.270 10 0 biogenic,in-vitro HKAERM CC(C)=CCc1cc(-c2oc3cc([O-])c(CC=C(C)C)c(O)c3c(=O)c2O)ccc1O ZINC000014727563 291287340 /nfs/dbraw/zinc/28/73/40/291287340.db2.gz XHCCZOWAHHBCAK-UHFFFAOYSA-N -1 0 422.477 5.300 10 0 biogenic,in-vitro HKAERM CC(C)=CCc1cc(-c2oc3c(CC=C(C)C)c([O-])cc(O)c3c(=O)c2O)ccc1O ZINC000014727564 291287357 /nfs/dbraw/zinc/28/73/57/291287357.db2.gz KNMMNUQOUANAJS-UHFFFAOYSA-N -1 0 422.477 5.300 10 0 biogenic,in-vivo HKAERM CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc(CC=C(C)C)c1O ZINC000014780845 291287038 /nfs/dbraw/zinc/28/70/38/291287038.db2.gz DOFKPAVSYGZVQD-UHFFFAOYSA-N -1 0 406.478 5.594 10 0 endogenous,in-man HKAERM CC(C)=CCc1cc(-c2coc3cc([O-])cc(O)c3c2=O)cc(CC=C(C)C)c1O ZINC000014780923 291287116 /nfs/dbraw/zinc/28/71/16/291287116.db2.gz BGFLPCCZHOCCKB-UHFFFAOYSA-N -1 0 406.478 5.594 10 0 biogenic HKAERM CC(C)=CCc1cc(-c2coc3cc([O-])c(CC=C(C)C)c(O)c3c2=O)ccc1O ZINC000014780926 291287069 /nfs/dbraw/zinc/28/70/69/291287069.db2.gz HTAZIHDXIUPDQP-UHFFFAOYSA-N -1 0 406.478 5.594 10 0 biogenic,in-vitro HKAERM CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c([O-])cc(O)c3c2=O)ccc1O ZINC000014780940 291287095 /nfs/dbraw/zinc/28/70/95/291287095.db2.gz FXJPTJQFJYNFKC-UHFFFAOYSA-N -1 0 406.478 5.594 10 0 biogenic,in-vitro HKAERM O=C([O-])COc1ccc(/C=C/c2ccc3cccc(OCc4ccccc4)c3n2)cc1 ZINC000015016045 558701775 /nfs/dbraw/zinc/70/17/75/558701775.db2.gz DLUOPEIPUFNFCA-UKTHLTGXSA-N -1 0 411.457 5.448 10 0 HKAERM CC(C)=CCC/C(C)=C/Cc1c(=O)c2c(O)cc([O-])cc2oc1-c1ccc(O)cc1O ZINC000015120654 291283888 /nfs/dbraw/zinc/28/38/88/291283888.db2.gz GRRICQNASNJYBZ-VIZOYTHASA-N -1 0 422.477 5.518 10 0 biogenic,in-vitro HKAERM C[C@@H](C(=O)[O-])N(/C=C/c1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000021301423 558435103 /nfs/dbraw/zinc/43/51/03/558435103.db2.gz LCNGCKMUORQIHH-ZPICJPFVSA-N -1 0 413.473 5.382 10 0 HKAERM Cc1ccc(/C=C/c2nc(-c3ccc([N-]S(=O)(=O)c4cccs4)cc3)no2)cc1 ZINC000033122899 558879577 /nfs/dbraw/zinc/87/95/77/558879577.db2.gz UUYMDRCGYPZIBO-MDWZMJQESA-N -1 0 423.519 5.078 10 0 HKAERM CSc1nc(SCc2ccccc2)c(C(=O)[O-])c(SCc2ccccc2)n1 ZINC000034884343 581099625 /nfs/dbraw/zinc/09/96/25/581099625.db2.gz JQFMWAZMMYZMOM-UHFFFAOYSA-N -1 0 414.577 5.481 10 0 HKAERM O=C([O-])[C@@H]1CC[C@@H](c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000035529434 568416736 /nfs/dbraw/zinc/41/67/36/568416736.db2.gz JEEBFSSXASHKSF-ZEQRLZLVSA-N -1 0 413.473 5.226 10 0 HKAERM O=C([O-])CC[C@@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000035529455 568416737 /nfs/dbraw/zinc/41/67/37/568416737.db2.gz GQTVSSUIIKDXQC-IBGZPJMESA-N -1 0 415.489 5.001 10 0 HKAERM CC[C@H]1[C@@H](O)[C@H]2[C@H]3CC[C@H]([C@H](C)CCC(=O)[O-])[C@@]3(C)CC[C@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12 ZINC000038149312 568569554 /nfs/dbraw/zinc/56/95/54/568569554.db2.gz ZXERDUOLZKYMJM-YBSDLUIVSA-N -1 0 420.634 5.114 10 0 HKAERM CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(=O)[O-])[C@@]3(C)CC[C@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12 ZINC000038149314 568569604 /nfs/dbraw/zinc/56/96/04/568569604.db2.gz ZXERDUOLZKYMJM-HEDUACHESA-N -1 0 420.634 5.114 10 0 HKAERM CC(C)(C)c1cc(/C(=C\C(=O)[O-])C(F)(F)F)c2oc(=O)cc(C(F)(F)F)c2c1 ZINC000043464016 518990951 /nfs/dbraw/zinc/99/09/51/518990951.db2.gz BBTRUOSPAHFVPU-IZZDOVSWSA-N -1 0 408.294 5.140 10 0 HKAERM Cc1cccc([C@H](CC(=O)[O-])NC(=O)OCC2c3ccccc3-c3ccccc32)c1C ZINC000044546970 568417169 /nfs/dbraw/zinc/41/71/69/568417169.db2.gz MDOLUQUOPWWKOG-DEOSSOPVSA-N -1 0 415.489 5.358 10 0 HKAERM O=C([O-])C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(F)cc(F)c1 ZINC000044547028 527632893 /nfs/dbraw/zinc/63/28/93/527632893.db2.gz KGSIRNIQTRPPIO-QFIPXVFZSA-N -1 0 423.415 5.019 10 0 HKAERM O=C([O-])c1ccc([C@@H]2C(c3ccccc3)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000045942073 568422298 /nfs/dbraw/zinc/42/22/98/568422298.db2.gz ZVWOTRFLAIFPOR-HXUWFJFHSA-N -1 0 405.837 5.095 10 0 HKAERM O=C([O-])c1ccc([C@H]2C(c3ccccc3)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000045942075 568921137 /nfs/dbraw/zinc/92/11/37/568921137.db2.gz ZVWOTRFLAIFPOR-FQEVSTJZSA-N -1 0 405.837 5.095 10 0 HKAERM Cc1ccc(-c2c(Br)c(Br)c([O-])c3cc(C)ccc32)cc1 ZINC000048545072 569358578 /nfs/dbraw/zinc/35/85/78/569358578.db2.gz KKHIEBHWYJFETA-UHFFFAOYSA-N -1 0 406.117 6.354 10 0 HKAERM Cc1ccc(S(=O)(=O)[N-]c2ccccc2-c2nc3cc4ccccc4cc3o2)cc1 ZINC000048546795 569358710 /nfs/dbraw/zinc/35/87/10/569358710.db2.gz UPYLFXYYMYXCQP-UHFFFAOYSA-N -1 0 414.486 5.757 10 0 HKAERM Cc1ccccc1C(=O)Nc1ccc(N2CC[C@@H](c3ccccc3C)C2)cc1C(=O)[O-] ZINC000064588838 569068959 /nfs/dbraw/zinc/06/89/59/569068959.db2.gz KJPINXVNGPIZSV-LJQANCHMSA-N -1 0 414.505 5.248 10 0 HKAERM Cc1ccccc1C(=O)Nc1ccc(N2CC[C@H](c3ccccc3C)C2)cc1C(=O)[O-] ZINC000064588840 569068988 /nfs/dbraw/zinc/06/89/88/569068988.db2.gz KJPINXVNGPIZSV-IBGZPJMESA-N -1 0 414.505 5.248 10 0 HKAERM CCCCN(Cc1ccccc1)c1ncc(NC(=O)c2ccc(C)cc2)cc1C(=O)[O-] ZINC000064978730 569140642 /nfs/dbraw/zinc/14/06/42/569140642.db2.gz MVDZNQHVFIACNW-UHFFFAOYSA-N -1 0 417.509 5.147 10 0 HKAERM CCCCN(Cc1ccccc1)c1ncc(NC(=O)c2ccccc2C)cc1C(=O)[O-] ZINC000064978734 569140646 /nfs/dbraw/zinc/14/06/46/569140646.db2.gz AKSPZLKZVHYOOF-UHFFFAOYSA-N -1 0 417.509 5.147 10 0 HKAERM CCCCN(Cc1ccccc1)c1ncc(NC(=O)c2cccc(C)c2)cc1C(=O)[O-] ZINC000064978735 569140643 /nfs/dbraw/zinc/14/06/43/569140643.db2.gz CEWRYWZHQRVKOK-UHFFFAOYSA-N -1 0 417.509 5.147 10 0 HKAERM CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc([O-])c(CC=C(C)C)c3o2)ccc1O ZINC000070454680 291287054 /nfs/dbraw/zinc/28/70/54/291287054.db2.gz NZIDLHYOWGCCCH-UHFFFAOYSA-N -1 0 406.478 5.594 10 0 biogenic,in-vitro HKAERM O=C([O-])c1ccc(Oc2cc(-c3ccccc3)nc(-c3cccc(Cl)c3)n2)cc1 ZINC000073682711 526381960 /nfs/dbraw/zinc/38/19/60/526381960.db2.gz PHJIWWWPEFVJDH-UHFFFAOYSA-N -1 0 402.837 5.955 10 0 HKAERM O=C([O-])c1ccc(Oc2cc(-c3ccncc3)nc(-c3cccc(Cl)c3)n2)cc1 ZINC000073682715 526381818 /nfs/dbraw/zinc/38/18/18/526381818.db2.gz JGLQGMSHGDYMHG-UHFFFAOYSA-N -1 0 403.825 5.350 10 0 HKAERM O=C([O-])c1ccc(Oc2cc(-c3ccccn3)nc(-c3cccc(Cl)c3)n2)cc1 ZINC000073682722 526381897 /nfs/dbraw/zinc/38/18/97/526381897.db2.gz TZJFOHVPJTZJNI-UHFFFAOYSA-N -1 0 403.825 5.350 10 0 HKAERM CCc1nc(-c2ccc(C(F)(F)F)cc2)nc(Oc2ccc(C(=O)[O-])cc2)c1C ZINC000073682813 522144412 /nfs/dbraw/zinc/14/44/12/522144412.db2.gz CJBXPDAYTTXUTO-UHFFFAOYSA-N -1 0 402.372 5.524 10 0 HKAERM O=C([O-])c1ccc(Oc2cc(-c3ccccc3)nc(-c3ccc(Cl)cc3)n2)cc1 ZINC000073682882 526381815 /nfs/dbraw/zinc/38/18/15/526381815.db2.gz LDTQWJUCFBQUJB-UHFFFAOYSA-N -1 0 402.837 5.955 10 0 HKAERM O=C([O-])c1ccc(Oc2cc(-c3ccccn3)nc(-c3ccc(Cl)cc3)n2)cc1 ZINC000073682895 526381824 /nfs/dbraw/zinc/38/18/24/526381824.db2.gz LRARYNJSMKEEJA-UHFFFAOYSA-N -1 0 403.825 5.350 10 0 HKAERM O=C([O-])c1ccc(Nc2cc(-c3cccnc3)nc(-c3cccc(Cl)c3)n2)cc1 ZINC000073683299 526379215 /nfs/dbraw/zinc/37/92/15/526379215.db2.gz IAVGDODKDHCASF-UHFFFAOYSA-N -1 0 402.841 5.301 10 0 HKAERM O=C([O-])c1ccc(Nc2cc(-c3ccccn3)nc(-c3cccc(Cl)c3)n2)cc1 ZINC000073683303 526380005 /nfs/dbraw/zinc/38/00/05/526380005.db2.gz JZQGUNVZSJYWAK-UHFFFAOYSA-N -1 0 402.841 5.301 10 0 HKAERM O=C([O-])c1ccc(Nc2cc(-c3ccncc3)nc(-c3ccc(Cl)cc3)n2)cc1 ZINC000073683403 526379945 /nfs/dbraw/zinc/37/99/45/526379945.db2.gz SVFWAMSXTQJGOT-UHFFFAOYSA-N -1 0 402.841 5.301 10 0 HKAERM O=C([O-])c1cccc(Nc2cc(-c3cccnc3)nc(-c3cccc(Cl)c3)n2)c1 ZINC000073683715 526393130 /nfs/dbraw/zinc/39/31/30/526393130.db2.gz COMGERHPZCWGTH-UHFFFAOYSA-N -1 0 402.841 5.301 10 0 HKAERM CC(C)=CCc1c(O)c(C(=O)CC(C)C)c([O-])c2c(-c3ccccc3)cc(=O)oc12 ZINC000095619153 291285826 /nfs/dbraw/zinc/28/58/26/291285826.db2.gz JIFOADIANOIMSK-UHFFFAOYSA-N -1 0 406.478 5.609 10 0 endogenous,in-man HKAERM O=C([O-])C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1F ZINC000095748658 568646062 /nfs/dbraw/zinc/64/60/62/568646062.db2.gz UVHHNZNGSXECJN-QFIPXVFZSA-N -1 0 423.415 5.019 10 0 HKAERM O=C([O-])[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)CC1CCCCC1 ZINC000095750711 569278901 /nfs/dbraw/zinc/27/89/01/569278901.db2.gz NUVUJHDWZBPZKA-SFHVURJKSA-N -1 0 407.510 5.196 10 0 HKAERM O=C([O-])[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)CC1CCCCC1 ZINC000095750713 569278929 /nfs/dbraw/zinc/27/89/29/569278929.db2.gz NUVUJHDWZBPZKA-GOSISDBHSA-N -1 0 407.510 5.196 10 0 HKAERM N[C@H](CCCCCCCCCC(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000095944492 559089374 /nfs/dbraw/zinc/08/93/74/559089374.db2.gz BMTWHPRKIVHWBW-XMMPIXPASA-N -1 0 423.553 5.265 10 0 HKAERM N[C@@H](CCCCCCCCCC(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000095944493 559089340 /nfs/dbraw/zinc/08/93/40/559089340.db2.gz BMTWHPRKIVHWBW-DEOSSOPVSA-N -1 0 423.553 5.265 10 0 HKAERM CC(C)=CCC/C(C)=C/Cc1cc(-c2cc(=O)c3c(O)cc([O-])cc3o2)c(O)cc1O ZINC000098083363 291284707 /nfs/dbraw/zinc/28/47/07/291284707.db2.gz CGAAHNXTXSLXAJ-VIZOYTHASA-N -1 0 422.477 5.518 10 0 biogenic HKAERM O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl ZINC000102928819 559153553 /nfs/dbraw/zinc/15/35/53/559153553.db2.gz REVBLZAZWLUZFW-KHGIDLIESA-N -1 0 418.276 5.247 10 0 HKAERM Cc1cccc(-c2[n-]n(-c3ccccc3)c(=O)c2-c2ccccc2NC(=O)C(C)C)c1 ZINC000103240192 560840489 /nfs/dbraw/zinc/84/04/89/560840489.db2.gz MXGALCXIKRCLKK-UHFFFAOYSA-N -1 0 411.505 5.815 10 0 HKAERM CC[C@@H]1C(=O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(=O)[O-])[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12 ZINC000139235882 569359415 /nfs/dbraw/zinc/35/94/15/569359415.db2.gz LHSZAKRHUYJKIU-LYSFKXJOSA-N -1 0 418.618 5.322 10 0 HKAERM O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl ZINC000215707586 568461567 /nfs/dbraw/zinc/46/15/67/568461567.db2.gz REVBLZAZWLUZFW-VVHMABOXSA-N -1 0 418.276 5.247 10 0 HKAERM Fc1cc(F)cc(CSc2ccccc2[N-]C(=S)N[C@@H]2C[C@H]3C=C[C@@H]2C3)c1 ZINC000215708304 568461544 /nfs/dbraw/zinc/46/15/44/568461544.db2.gz UTFDCYODCBYZRQ-ZBQZNYHESA-N -1 0 402.535 5.508 10 0 HKAERM Fc1cc(F)cc(CSc2ccccc2[N-]C(=S)N[C@H]2C[C@H]3C=C[C@@H]2C3)c1 ZINC000215708351 568461554 /nfs/dbraw/zinc/46/15/54/568461554.db2.gz UTFDCYODCBYZRQ-OHNRDTAOSA-N -1 0 402.535 5.508 10 0 HKAERM CC[C@@H]1CCC[C@@](NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])CC1 ZINC000226523257 569279256 /nfs/dbraw/zinc/27/92/56/569279256.db2.gz HQBIURHZNIALAR-NSYGIPOTSA-N -1 0 407.510 5.339 10 0 HKAERM CC[C@H]1CCC[C@@](NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])CC1 ZINC000226523263 569279233 /nfs/dbraw/zinc/27/92/33/569279233.db2.gz HQBIURHZNIALAR-GKVSMKOHSA-N -1 0 407.510 5.339 10 0 HKAERM CC[C@@H]1CCC[C@](NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])CC1 ZINC000226523270 569279248 /nfs/dbraw/zinc/27/92/48/569279248.db2.gz HQBIURHZNIALAR-CRICUBBOSA-N -1 0 407.510 5.339 10 0 HKAERM CC[C@H]1CCC[C@](NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])CC1 ZINC000226523276 569279226 /nfs/dbraw/zinc/27/92/26/569279226.db2.gz HQBIURHZNIALAR-SSOJOUAXSA-N -1 0 407.510 5.339 10 0 HKAERM C[C@@](CCc1ccccc1)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000226771064 569279294 /nfs/dbraw/zinc/27/92/94/569279294.db2.gz PGQQMJOGEHZTQM-SANMLTNESA-N -1 0 415.489 5.001 10 0 HKAERM C[C@](CCc1ccccc1)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000226771071 569279330 /nfs/dbraw/zinc/27/93/30/569279330.db2.gz PGQQMJOGEHZTQM-AREMUKBSSA-N -1 0 415.489 5.001 10 0 HKAERM C[C@@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)[O-])c1ccc(Cl)cc1 ZINC000226772712 569279347 /nfs/dbraw/zinc/27/93/47/569279347.db2.gz XQYRIRDLLHQACT-DEOSSOPVSA-N -1 0 421.880 5.179 10 0 HKAERM C[C@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)[O-])c1ccc(Cl)cc1 ZINC000226772716 569279363 /nfs/dbraw/zinc/27/93/63/569279363.db2.gz XQYRIRDLLHQACT-XMMPIXPASA-N -1 0 421.880 5.179 10 0 HKAERM CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C(=O)[O-])c1ccccc1Cl ZINC000226778639 569279397 /nfs/dbraw/zinc/27/93/97/569279397.db2.gz QNGQHDKNZHPOEV-JOCHJYFZSA-N -1 0 421.880 5.347 10 0 HKAERM CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C(=O)[O-])c1ccccc1Cl ZINC000226778644 569279345 /nfs/dbraw/zinc/27/93/45/569279345.db2.gz QNGQHDKNZHPOEV-QFIPXVFZSA-N -1 0 421.880 5.347 10 0 HKAERM CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@](C)(C(=O)[O-])c1ccc(F)cc1 ZINC000226778888 569279355 /nfs/dbraw/zinc/27/93/55/569279355.db2.gz DPUOETLILQZWLA-RUZDIDTESA-N -1 0 419.452 5.006 10 0 HKAERM CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@](C)(C(=O)[O-])c1ccc(F)cc1 ZINC000226778892 569279379 /nfs/dbraw/zinc/27/93/79/569279379.db2.gz DPUOETLILQZWLA-VWLOTQADSA-N -1 0 419.452 5.006 10 0 HKAERM Cc1ccccc1[C@@H](C(=O)[O-])N(C)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000226781627 569279342 /nfs/dbraw/zinc/27/93/42/569279342.db2.gz UYRZIJGISGSWHJ-QHCPKHFHSA-N -1 0 401.462 5.002 10 0 HKAERM Cc1ccccc1[C@H](C(=O)[O-])N(C)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000226781634 569279351 /nfs/dbraw/zinc/27/93/51/569279351.db2.gz UYRZIJGISGSWHJ-HSZRJFAPSA-N -1 0 401.462 5.002 10 0 HKAERM CCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C(=O)[O-])c1ccccc1 ZINC000226788312 569279376 /nfs/dbraw/zinc/27/93/76/569279376.db2.gz KSSQSPOKCBRWCB-HSZRJFAPSA-N -1 0 401.462 5.083 10 0 HKAERM CCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C(=O)[O-])c1ccccc1 ZINC000226788321 569279343 /nfs/dbraw/zinc/27/93/43/569279343.db2.gz KSSQSPOKCBRWCB-QHCPKHFHSA-N -1 0 401.462 5.083 10 0 HKAERM CC(C)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C(=O)[O-])c1ccccc1 ZINC000226806823 569279473 /nfs/dbraw/zinc/27/94/73/569279473.db2.gz WKHUISDXNLFXND-XMMPIXPASA-N -1 0 415.489 5.472 10 0 HKAERM CC(C)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C(=O)[O-])c1ccccc1 ZINC000226806827 569279494 /nfs/dbraw/zinc/27/94/94/569279494.db2.gz WKHUISDXNLFXND-DEOSSOPVSA-N -1 0 415.489 5.472 10 0 HKAERM CCc1ccccc1[C@@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000226851465 569279520 /nfs/dbraw/zinc/27/95/20/569279520.db2.gz RAUVZFBBUAXERX-XMMPIXPASA-N -1 0 415.489 5.304 10 0 HKAERM CCc1ccccc1[C@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000226851472 569279469 /nfs/dbraw/zinc/27/94/69/569279469.db2.gz RAUVZFBBUAXERX-DEOSSOPVSA-N -1 0 415.489 5.304 10 0 HKAERM O=C([O-])[C@@H]1CC[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000226859518 569279492 /nfs/dbraw/zinc/27/94/92/569279492.db2.gz GRMBEHUFNDWEDS-GMWOSMDTSA-N -1 0 405.494 5.043 10 0 HKAERM O=C([O-])[C@@H]1CC[C@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000226859530 569279495 /nfs/dbraw/zinc/27/94/95/569279495.db2.gz GRMBEHUFNDWEDS-XARZLDAJSA-N -1 0 405.494 5.043 10 0 HKAERM O=C([O-])[C@@H]1CC[C@H]2CCCC[C@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000250843077 568416740 /nfs/dbraw/zinc/41/67/40/568416740.db2.gz GRMBEHUFNDWEDS-AVIJNYRZSA-N -1 0 405.494 5.043 10 0 HKAERM O=C([O-])[C@@H]1CC[C@@H]2CCCC[C@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000250843084 568416735 /nfs/dbraw/zinc/41/67/35/568416735.db2.gz GRMBEHUFNDWEDS-FNVCAUGXSA-N -1 0 405.494 5.043 10 0 HKAERM CC[C@H]1[C@@H](O)[C@@H]2[C@H]3CC[C@H]([C@H](C)CCC(=O)[O-])[C@@]3(C)CC[C@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12 ZINC000252587695 569294901 /nfs/dbraw/zinc/29/49/01/569294901.db2.gz ZXERDUOLZKYMJM-RGWCAOGISA-N -1 0 420.634 5.114 10 0 HKAERM CC(C)(C(=O)[O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1 ZINC000253185177 568416753 /nfs/dbraw/zinc/41/67/53/568416753.db2.gz OYYUBDKZAYPZCF-HSZRJFAPSA-N -1 0 415.489 5.377 10 0 HKAERM CC(C)(C(=O)[O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1 ZINC000253185178 568416768 /nfs/dbraw/zinc/41/67/68/568416768.db2.gz OYYUBDKZAYPZCF-QHCPKHFHSA-N -1 0 415.489 5.377 10 0 HKAERM O=C([O-])[C@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1c1ccccc1 ZINC000253189554 568416765 /nfs/dbraw/zinc/41/67/65/568416765.db2.gz ZCRFRBRGTNYAKX-LADGPHEKSA-N -1 0 413.473 5.083 10 0 HKAERM CC[C@H]1[C@@H](O)[C@@H]2[C@@H]3CC[C@H]([C@H](C)CCC(=O)[O-])[C@@]3(C)CC[C@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12 ZINC000253534660 569373993 /nfs/dbraw/zinc/37/39/93/569373993.db2.gz ZXERDUOLZKYMJM-ONDWJGSFSA-N -1 0 420.634 5.114 10 0 HKAERM Cc1cccc(-c2ccc(OC(Oc3ccc(-c4cccc(C)c4)cc3)C(=O)[O-])cc2)c1 ZINC000254286844 569374678 /nfs/dbraw/zinc/37/46/78/569374678.db2.gz GQZYNZUUOUXDLR-UHFFFAOYSA-N -1 0 424.496 6.506 10 0 HKAERM C/C=C/CCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000261508447 569380806 /nfs/dbraw/zinc/38/08/06/569380806.db2.gz SOFLGHFCFNRUPL-XFBYCMBJSA-N -1 0 407.510 5.505 10 0 HKAERM C[C@@H](C(=O)[O-])N(Cc1ccc(F)cc1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000309573044 560770614 /nfs/dbraw/zinc/77/06/14/560770614.db2.gz CASUPPJUNHSISX-INIZCTEOSA-N -1 0 419.452 5.050 10 0 HKAERM C[C@H](C(=O)[O-])N(Cc1ccc(F)cc1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000309573045 560770600 /nfs/dbraw/zinc/77/06/00/560770600.db2.gz CASUPPJUNHSISX-MRXNPFEDSA-N -1 0 419.452 5.050 10 0 HKAERM C[C@H](c1ccccc1)N(CC(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000309701723 569383215 /nfs/dbraw/zinc/38/32/15/569383215.db2.gz GJBVMGSZBTVUCZ-QGZVFWFLSA-N -1 0 401.462 5.083 10 0 HKAERM O=C([O-])CCN(Cc1ccc(F)cc1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000380901184 568416935 /nfs/dbraw/zinc/41/69/35/568416935.db2.gz RCUZWRPHGFCVAI-UHFFFAOYSA-N -1 0 419.452 5.052 10 0 HKAERM O=C([O-])[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1c1ccccc1 ZINC000381946234 568416960 /nfs/dbraw/zinc/41/69/60/568416960.db2.gz ZCRFRBRGTNYAKX-ISKFKSNPSA-N -1 0 413.473 5.083 10 0 HKAERM O=C([O-])[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1c1ccccc1 ZINC000381946245 568416964 /nfs/dbraw/zinc/41/69/64/568416964.db2.gz ZCRFRBRGTNYAKX-VWNXMTODSA-N -1 0 413.473 5.083 10 0 HKAERM O=C([O-])c1ccc(Nc2nc(-c3csc4ccccc43)cc(C(F)(F)F)n2)cc1 ZINC000390823481 526380516 /nfs/dbraw/zinc/38/05/16/526380516.db2.gz BLVFFXQDLSMABJ-UHFFFAOYSA-N -1 0 415.396 5.819 10 0 HKAERM O=C([O-])c1cc(F)c2c(c1)CCCN2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000616568239 571315288 /nfs/dbraw/zinc/31/52/88/571315288.db2.gz HGJIINHSXXGTMQ-UHFFFAOYSA-N -1 0 417.436 5.226 10 0 HKAERM O=C([O-])CCc1c2cc(Br)ccc2[nH]c1-c1ccc(Br)cc1 ZINC000616569231 571315318 /nfs/dbraw/zinc/31/53/18/571315318.db2.gz HDDRLXIFCSUNGF-UHFFFAOYSA-N -1 0 423.104 5.377 10 0 HKAERM O=C([O-])Cc1ccc2c(c1)N(C(=O)OCC1c3ccccc3-c3ccccc31)CCC2 ZINC000616577707 571315324 /nfs/dbraw/zinc/31/53/24/571315324.db2.gz LLONBNYXXIKULL-UHFFFAOYSA-N -1 0 413.473 5.015 10 0 HKAERM Cc1cc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc(C)c1C(=O)[O-] ZINC000669378538 569039701 /nfs/dbraw/zinc/03/97/01/569039701.db2.gz FYJUQIFQUUASER-UHFFFAOYSA-N -1 0 401.462 5.040 10 0 HKAERM 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559068116 /nfs/dbraw/zinc/06/81/16/559068116.db2.gz WAOKHXMZOGHZTQ-KRWDZBQOSA-N -1 0 413.473 5.404 10 0 HKAERM O=C([O-])CC[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc21 ZINC000725241082 559068107 /nfs/dbraw/zinc/06/81/07/559068107.db2.gz WAOKHXMZOGHZTQ-QGZVFWFLSA-N -1 0 413.473 5.404 10 0 HKAERM O=C([O-])CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1 ZINC000725241088 559068160 /nfs/dbraw/zinc/06/81/60/559068160.db2.gz WRJJOMDFDCDRHZ-DEOSSOPVSA-N -1 0 415.489 5.521 10 0 HKAERM O=C([O-])CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1 ZINC000725241089 559068135 /nfs/dbraw/zinc/06/81/35/559068135.db2.gz WRJJOMDFDCDRHZ-XMMPIXPASA-N -1 0 415.489 5.521 10 0 HKAERM O=C([O-])[C@@H]1CC[C@@H](c2cccs2)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725242200 559069598 /nfs/dbraw/zinc/06/95/98/559069598.db2.gz MQSXSRQTUKVQDF-SFTDATJTSA-N -1 0 419.502 5.287 10 0 HKAERM CCCC1CCC(CNC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])CC1 ZINC000725243851 559071851 /nfs/dbraw/zinc/07/18/51/559071851.db2.gz 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CC(C)[C@@H]1CCC[C@@](CNC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])C1 ZINC000725245902 559075803 /nfs/dbraw/zinc/07/58/03/559075803.db2.gz ZEHNBZAUCOKKSJ-WXTAPIANSA-N -1 0 421.537 5.442 10 0 HKAERM C[C@H]1CC(C)(C)C[C@](CNC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])C1 ZINC000725245931 559075814 /nfs/dbraw/zinc/07/58/14/559075814.db2.gz ZPXNQNHNNMGJAF-MRDQGFSESA-N -1 0 421.537 5.442 10 0 HKAERM C[C@H]1CC(C)(C)C[C@@](CNC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])C1 ZINC000725245932 559075820 /nfs/dbraw/zinc/07/58/20/559075820.db2.gz ZPXNQNHNNMGJAF-QLXKLKPCSA-N -1 0 421.537 5.442 10 0 HKAERM C[C@@H]1CC(C)(C)C[C@@](CNC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])C1 ZINC000725245933 559075779 /nfs/dbraw/zinc/07/57/79/559075779.db2.gz ZPXNQNHNNMGJAF-QUGAMOGWSA-N -1 0 421.537 5.442 10 0 HKAERM C[C@@H]1CC(C)(C)C[C@](CNC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])C1 ZINC000725245935 559075942 /nfs/dbraw/zinc/07/59/42/559075942.db2.gz ZPXNQNHNNMGJAF-WGDIFIGCSA-N -1 0 421.537 5.442 10 0 HKAERM 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C[C@@H]1CCCC[C@@H]1C[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000725246153 559075990 /nfs/dbraw/zinc/07/59/90/559075990.db2.gz LDKKEELZSVASLW-QRVBRYPASA-N -1 0 421.537 5.442 10 0 HKAERM C[C@@H]1CCCC[C@H]1C[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000725246154 559076018 /nfs/dbraw/zinc/07/60/18/559076018.db2.gz LDKKEELZSVASLW-QYZOEREBSA-N -1 0 421.537 5.442 10 0 HKAERM C[C@@H]1CCC[C@H](C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])C1 ZINC000725246532 559075984 /nfs/dbraw/zinc/07/59/84/559075984.db2.gz OXEGPBVOJGTPGA-CEXWTWQISA-N -1 0 421.537 5.442 10 0 HKAERM C[C@@H]1CCC[C@@H](C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])C1 ZINC000725246533 559075991 /nfs/dbraw/zinc/07/59/91/559075991.db2.gz OXEGPBVOJGTPGA-GUDVDZBRSA-N -1 0 421.537 5.442 10 0 HKAERM C[C@@H]1CCC[C@@H](C[C@@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])C1 ZINC000725246534 559075986 /nfs/dbraw/zinc/07/59/86/559075986.db2.gz OXEGPBVOJGTPGA-QRVBRYPASA-N -1 0 421.537 5.442 10 0 HKAERM 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