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]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-]N=C2c3ccccc3NC2=O)[C@H]1C ZINC000253563015 570103705 /nfs/dbraw/zinc/10/37/05/570103705.db2.gz DYEWIURUKITHER-KGLIPLIRSA-N -1 3 457.512 3.172 40 30 JGEBHM C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OC)c1OS(=O)(=O)c1ccccc1 ZINC000409088762 570124056 /nfs/dbraw/zinc/12/40/56/570124056.db2.gz YBYXHXUTYYSKQS-CPNJWEJPSA-N -1 3 472.544 3.298 40 30 JGEBHM C=C1C[C@](Cn2cc(Br)c(=O)[n-]c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O ZINC000003842869 194364062 /nfs/dbraw/zinc/36/40/62/194364062.db2.gz PIBKIDIBQULXPL-QFIPXVFZSA-N -1 3 453.292 3.365 40 30 JGEBHM COc1cccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)c1O ZINC000013544846 555489786 /nfs/dbraw/zinc/48/97/86/555489786.db2.gz ANFFIQNEFKVPRN-LPYMAVHISA-N -1 3 450.459 3.284 40 30 JGEBHM COc1ccc(NC(=O)CSc2nnc([N-][NH+]=C(C)c3ccc(OC)cc3OC)[n-]2)cc1 ZINC000020159904 555676877 /nfs/dbraw/zinc/67/68/77/555676877.db2.gz DUPKXINAKZFMBS-ZMOGYAJESA-N -1 3 456.528 3.397 40 30 JGEBHM COC(=O)c1sc([N-]C(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(C#N)c1C ZINC000014269919 555760680 /nfs/dbraw/zinc/76/06/80/555760680.db2.gz DXXGXNUMMYXKRG-UHFFFAOYSA-N -1 3 473.536 3.350 40 30 JGEBHM COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(I)c1[O-] ZINC000014408813 555809496 /nfs/dbraw/zinc/80/94/96/555809496.db2.gz RIOFROBHUSVEAN-FRKPEAEDSA-N -1 3 458.168 3.268 40 30 JGEBHM C[C@@H]1C[C@@H](C)CCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-]N=C1c2ccccc2N(C)C1=O ZINC000059489860 569605814 /nfs/dbraw/zinc/60/58/14/569605814.db2.gz NKISKKAEVSXVPX-LGIFARJTSA-N -1 3 471.539 3.197 40 30 JGEBHM COc1cc([C@H]2c3ccc([O-])cc3Oc3nc(N)c(C#N)c(N)c32)c(OC)c(OC)c1OC ZINC000085409509 569710351 /nfs/dbraw/zinc/71/03/51/569710351.db2.gz KDTLUDOVWPBEBE-MRXNPFEDSA-N -1 3 450.451 3.144 40 30 JGEBHM C/C(=N\[O-])c1ccc2c(c1)OCCOCCOc1cc(/C(C)=N/O)ccc1OCCOCCO2 ZINC000101852055 569806350 /nfs/dbraw/zinc/80/63/50/569806350.db2.gz VNCAVRVHPCEEBJ-RPCRKUJJSA-N -1 3 474.510 3.345 40 30 JGEBHM C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-]N=C2c3ccccc3NC2=O)[C@@H](C)C1 ZINC000253564092 570103822 /nfs/dbraw/zinc/10/38/22/570103822.db2.gz GDIIWILYFHGWSA-KGLIPLIRSA-N -1 3 457.512 3.172 40 30 JGEBHM CCOc1ccc(C=[NH+][N-]c2nnc(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)[n-]2)cc1 ZINC000020176185 520854738 /nfs/dbraw/zinc/85/47/38/520854738.db2.gz WSDVYJITIQTYGU-DHRITJCHSA-N -1 3 496.593 3.344 40 30 JGEBHM CCOc1ccc(C=NNc2nnc(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)[n-]2)cc1 ZINC000020176185 520854741 /nfs/dbraw/zinc/85/47/41/520854741.db2.gz WSDVYJITIQTYGU-DHRITJCHSA-N -1 3 496.593 3.344 40 30 JGEBHM COc1cccc(C(=O)CSc2nnc(NN=Cc3ccc(OCn4cccn4)c(OC)c3)[n-]2)c1 ZINC000020274067 525784931 /nfs/dbraw/zinc/78/49/31/525784931.db2.gz OQDOYWMWWUUAFE-ZMOGYAJESA-N -1 3 493.549 3.476 40 30 JGEBHM COc1cccc(C(=O)CSc2nnc([N-][NH+]=Cc3ccc(OCn4cccn4)c(OC)c3)[n-]2)c1 ZINC000020274067 525784941 /nfs/dbraw/zinc/78/49/41/525784941.db2.gz OQDOYWMWWUUAFE-ZMOGYAJESA-N -1 3 493.549 3.476 40 30 JGEBHM O=C(CSc1nnc(NN=Cc2ccc(F)cc2)[n-]1)Nc1cccc(N2CCCC2=O)c1 ZINC000009695137 527048652 /nfs/dbraw/zinc/04/86/52/527048652.db2.gz NABLIPODXCINIT-FSJBWODESA-N -1 3 453.503 3.247 40 30 JGEBHM O=C(CSc1nnc([N-][NH+]=Cc2ccc(F)cc2)[n-]1)Nc1cccc(N2CCCC2=O)c1 ZINC000009695137 527048659 /nfs/dbraw/zinc/04/86/59/527048659.db2.gz NABLIPODXCINIT-FSJBWODESA-N -1 3 453.503 3.247 40 30 JGEBHM COc1cc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc(Br)c1[O-] ZINC000013958881 555662034 /nfs/dbraw/zinc/66/20/34/555662034.db2.gz ZEPOEKJCELTNPJ-CAOOACKPSA-N -1 3 464.135 3.238 40 30 JGEBHM CC(=NNc1nnc(SCC(=O)NCc2ccc(Cl)cc2)[n-]1)c1ccc2c(c1)OCO2 ZINC000020159868 555676997 /nfs/dbraw/zinc/67/69/97/555676997.db2.gz RHVZRDWBXAIKBL-WYMPLXKRSA-N -1 3 458.931 3.431 40 30 JGEBHM CC(=[NH+][N-]c1nnc(SCC(=O)NCc2ccc(Cl)cc2)[n-]1)c1ccc2c(c1)OCO2 ZINC000020159868 555677000 /nfs/dbraw/zinc/67/70/00/555677000.db2.gz RHVZRDWBXAIKBL-WYMPLXKRSA-N -1 3 458.931 3.431 40 30 JGEBHM CCOc1cccc(NC(=O)CSc2nnc([N-][NH+]=C(C)c3ccc4c(c3)OCO4)[n-]2)c1 ZINC000020189844 555691179 /nfs/dbraw/zinc/69/11/79/555691179.db2.gz GDAKBZYKWDDXET-ZMOGYAJESA-N -1 3 454.512 3.499 40 30 JGEBHM CN(C1CCCCC1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-]N=C1c2ccccc2NC1=O ZINC000059489841 569605917 /nfs/dbraw/zinc/60/59/17/569605917.db2.gz LMEKFXVIDDGKCJ-UHFFFAOYSA-N -1 3 457.512 3.316 40 30 JGEBHM CC(=NNC(=N)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccccc1[O-] ZINC000100062283 569752190 /nfs/dbraw/zinc/75/21/90/569752190.db2.gz WNPWLEJKNGLXTA-CNPYVQQSSA-N -1 3 461.341 3.468 40 30 JGEBHM CN(C1CCCCC1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-]N=C1c2ccccc2N(C)C1=O ZINC000100258552 569756402 /nfs/dbraw/zinc/75/64/02/569756402.db2.gz PIBPSRZPQAVJCR-FLFQWRMESA-N -1 3 471.539 3.341 40 30 JGEBHM C=C1C[C@@](Cn2cc(Br)c(=O)[n-]c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O ZINC000001485943 194126010 /nfs/dbraw/zinc/12/60/10/194126010.db2.gz PIBKIDIBQULXPL-JOCHJYFZSA-N -1 3 453.292 3.365 40 30 JGEBHM C[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-]N=C2c3ccccc3NC2=O)[C@@H]1C ZINC000059489838 569605842 /nfs/dbraw/zinc/60/58/42/569605842.db2.gz DYEWIURUKITHER-ZIAGYGMSSA-N -1 3 457.512 3.172 40 30 JGEBHM C[C@@H]1C[C@@H](C)CCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-]N=C1c2ccccc2NC1=O ZINC000059489835 569605868 /nfs/dbraw/zinc/60/58/68/569605868.db2.gz GDIIWILYFHGWSA-UONOGXRCSA-N -1 3 457.512 3.172 40 30 JGEBHM N=C(NN=Cc1c([O-])ccc2ccccc21)S[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000004100125 194377378 /nfs/dbraw/zinc/37/73/78/194377378.db2.gz LVISNELYFWZYEA-OGBFJMLUSA-N -1 3 463.475 3.377 40 30 JGEBHM CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc([N-][NH+]=Cc3ccccc3)[n-]2)cc1 ZINC000009695117 518769652 /nfs/dbraw/zinc/76/96/52/518769652.db2.gz RLPMQDFVHHDLPI-LPYMAVHISA-N -1 3 487.611 3.058 40 30 JGEBHM CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3ccccc3)[n-]2)cc1 ZINC000009695117 518769662 /nfs/dbraw/zinc/76/96/62/518769662.db2.gz RLPMQDFVHHDLPI-LPYMAVHISA-N -1 3 487.611 3.058 40 30 JGEBHM C=CCn1c(CNc2ccccc2)nnc1SCCC(=O)Nc1ccc2c(c1)C(=O)[N-]C2=O ZINC000009695108 519184148 /nfs/dbraw/zinc/18/41/48/519184148.db2.gz WSJGLBLJTWAGTO-UHFFFAOYSA-N -1 3 462.535 3.081 40 30 JGEBHM CCN(CC)c1ccc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c([O-])c1 ZINC000012555800 556041732 /nfs/dbraw/zinc/04/17/32/556041732.db2.gz NSNRSXQUYFOVAF-HYARGMPZSA-N -1 3 463.629 3.118 40 30 JGEBHM C[C@@H]1[C@@H](C)CCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-]N=C1c2ccccc2N(C)C1=O ZINC000059489863 569605802 /nfs/dbraw/zinc/60/58/02/569605802.db2.gz QCNYBXFGGUDJEC-LGIFARJTSA-N -1 3 471.539 3.197 40 30 JGEBHM C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-]N=C2c3ccccc3N(C)C2=O)[C@H](C)C1 ZINC000059489859 569605855 /nfs/dbraw/zinc/60/58/55/569605855.db2.gz NKISKKAEVSXVPX-CPRDUDROSA-N -1 3 471.539 3.197 40 30 JGEBHM N=C(NN=Cc1c([O-])ccc2ccccc21)S[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000100501164 569762718 /nfs/dbraw/zinc/76/27/18/569762718.db2.gz LVISNELYFWZYEA-QVHMZZSFSA-N -1 3 463.475 3.377 40 30 JGEBHM C/C(=N\[O-])c1ccc2c(c1)OCCOCCOc1ccc(/C(C)=N/O)cc1OCCOCCO2 ZINC000101660567 569802654 /nfs/dbraw/zinc/80/26/54/569802654.db2.gz SZZZEBJVVGKPAC-RPCRKUJJSA-N -1 3 474.510 3.345 40 30 JGEBHM C[C@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-]N=C2c3ccccc3NC2=O)[C@@H](C)C1 ZINC000253564091 570103761 /nfs/dbraw/zinc/10/37/61/570103761.db2.gz GDIIWILYFHGWSA-KBPBESRZSA-N -1 3 457.512 3.172 40 30 JGEBHM C[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-]N=C2c3ccccc3N(C)C2=O)[C@H]1C ZINC000253572381 570103877 /nfs/dbraw/zinc/10/38/77/570103877.db2.gz QCNYBXFGGUDJEC-DIRIYQSJSA-N -1 3 471.539 3.197 40 30 JGEBHM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)[C@H](CSc1cccs1)C(=O)N[O-] ZINC000003871649 194365489 /nfs/dbraw/zinc/36/54/89/194365489.db2.gz XFILPEOLDIKJHX-FHWLQOOXSA-N -1 3 477.652 3.098 40 30 in-vivo JGEBHM N#Cc1c([N-]C(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000009064691 554883070 /nfs/dbraw/zinc/88/30/70/554883070.db2.gz PPULDXRNADGFSV-UHFFFAOYSA-N -1 3 471.564 3.370 40 30 JGEBHM Cc1ccc(Cn2nnc3c2nc(C2CCN(C(=O)Nc4ccc(C#N)cc4)CC2)[n-]c3=O)cc1 ZINC000004620409 194392866 /nfs/dbraw/zinc/39/28/66/194392866.db2.gz IDMGUOYKRPCPMK-UHFFFAOYSA-N -1 3 468.521 3.155 40 30 JGEBHM CN(C)c1nc(=NN=Cc2cc(Br)c([O-])cc2O)nc(NCc2ccccc2)[nH]1 ZINC000016186624 522330743 /nfs/dbraw/zinc/33/07/43/522330743.db2.gz WCWSXDTXOZZTMF-SSDVNMTOSA-N -1 3 458.320 3.169 40 30 JGEBHM CN(C)c1nc(N=NCc2cc(Br)c([O-])cc2O)nc(NCc2ccccc2)n1 ZINC000016186624 522330751 /nfs/dbraw/zinc/33/07/51/522330751.db2.gz WCWSXDTXOZZTMF-SSDVNMTOSA-N -1 3 458.320 3.169 40 30 JGEBHM COc1ccc(CNC(=O)CSc2nnc([N-][NH+]=C(C)c3ccc(C)cc3)[n-]2)cc1OC ZINC000020357352 524053179 /nfs/dbraw/zinc/05/31/79/524053179.db2.gz HTPBAQSTRPPHQK-MFKUBSTISA-N -1 3 454.556 3.375 40 30 JGEBHM COc1ccc(CNC(=O)CSc2nnc(NN=C(C)c3ccc(C)cc3)[n-]2)cc1OC ZINC000020357352 524053182 /nfs/dbraw/zinc/05/31/82/524053182.db2.gz HTPBAQSTRPPHQK-MFKUBSTISA-N -1 3 454.556 3.375 40 30 JGEBHM COCc1cc(C)nc(N=NCc2cc(I)c([O-])c(OC)c2)c1C#N ZINC000059433708 569603755 /nfs/dbraw/zinc/60/37/55/569603755.db2.gz UBWALTDTBZTTIF-DNTJNYDQSA-N -1 3 452.252 3.173 40 30 JGEBHM NC(=O)c1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)ccc1[O-] ZINC000036617837 569778411 /nfs/dbraw/zinc/77/84/11/569778411.db2.gz AIULSMLYHQRLLS-RPPGKUMJSA-N -1 3 493.317 3.425 40 30 JGEBHM C=CCSc1nnc(NC(=O)CSc2nnc([N-][NH+]=C(C)c3ccc(N)cc3)[n-]2)s1 ZINC000138154171 569865756 /nfs/dbraw/zinc/86/57/56/569865756.db2.gz GNFQOGYBGMZBHI-UFFVCSGVSA-N -1 3 461.602 3.083 40 30 JGEBHM C[C@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-]N=C2c3ccccc3N(C)C2=O)[C@@H](C)C1 ZINC000253570288 570103836 /nfs/dbraw/zinc/10/38/36/570103836.db2.gz NKISKKAEVSXVPX-DIRIYQSJSA-N -1 3 471.539 3.197 40 30 JGEBHM COc1cc(C=NN2C(=S)N=NC2c2ccccc2)cc(I)c1[O-] ZINC000409058079 570112841 /nfs/dbraw/zinc/11/28/41/570112841.db2.gz SIAVLEKTKDWKIS-GIJQJNRQSA-N -1 3 452.277 3.435 40 30 JGEBHM CCOc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc([N+](=O)[O-])c1[O-] ZINC000059392134 195398624 /nfs/dbraw/zinc/39/86/24/195398624.db2.gz QCHOSLPWFDDCOZ-HZHRSRAPSA-N -1 3 470.534 3.311 40 30 JGEBHM CCOc1cc(Br)c(Br)c(/C=N/CCCN2CCOCC2)c1[O-] ZINC000016688120 520648725 /nfs/dbraw/zinc/64/87/25/520648725.db2.gz VHTZMEAQHXWTGM-YBFXNURJSA-N -1 3 450.171 3.457 40 30 JGEBHM CC(C)NC(=O)C(C#N)=NNc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1 ZINC000013145997 555344051 /nfs/dbraw/zinc/34/40/51/555344051.db2.gz NKDLVBLCEGHYLO-YZSQISJMSA-N -1 3 453.446 3.322 40 30 JGEBHM COc1cc(C=NNc2nnc(SCC(=O)Nc3ccccc3F)[n-]2)ccc1OCn1cccn1 ZINC000020228717 555719025 /nfs/dbraw/zinc/71/90/25/555719025.db2.gz OZAGGJMLRUTUEO-WYMPLXKRSA-N -1 3 496.528 3.362 40 30 JGEBHM COc1cc(C=[NH+][N-]c2nnc(SCC(=O)Nc3ccccc3F)[n-]2)ccc1OCn1cccn1 ZINC000020228717 555719026 /nfs/dbraw/zinc/71/90/26/555719026.db2.gz OZAGGJMLRUTUEO-WYMPLXKRSA-N -1 3 496.528 3.362 40 30 JGEBHM C=CCOc1c(I)cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1OCC ZINC000032111748 556420464 /nfs/dbraw/zinc/42/04/64/556420464.db2.gz LHTMBSXKOMAEHQ-NTEUORMPSA-N -1 3 472.304 3.361 40 30 JGEBHM C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-]N=C2c3ccccc3NC2=O)[C@H](C)C1 ZINC000059489834 569605862 /nfs/dbraw/zinc/60/58/62/569605862.db2.gz GDIIWILYFHGWSA-ZIAGYGMSSA-N -1 3 457.512 3.172 40 30 JGEBHM C[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-]N=C2c3ccccc3N(C)C2=O)[C@@H]1C ZINC000059489862 569605892 /nfs/dbraw/zinc/60/58/92/569605892.db2.gz QCNYBXFGGUDJEC-CPRDUDROSA-N -1 3 471.539 3.197 40 30 JGEBHM CCCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-]N=C1c2ccccc2N(C)C1=O ZINC000100175530 569754815 /nfs/dbraw/zinc/75/48/15/569754815.db2.gz SMCKVYBLRFENEG-ATJXCDBQSA-N -1 3 459.528 3.198 40 30 JGEBHM CC(=NNC(=N)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccccc1[O-] ZINC000104032898 569840051 /nfs/dbraw/zinc/84/00/51/569840051.db2.gz WNPWLEJKNGLXTA-RSFOSLOZSA-N -1 3 461.341 3.468 40 30 JGEBHM Cc1ccc(NN=c2[n-]c3nonc3nc2N=NCc2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1 ZINC000408720775 570026514 /nfs/dbraw/zinc/02/65/14/570026514.db2.gz CZICKAFRZFTGPH-FMCGGJTJSA-N -1 3 471.437 3.218 40 30 JGEBHM COc1cc([C@@H]2c3ccc([O-])cc3Oc3nc(N)c(C#N)c(N)c32)c(OC)c(OC)c1OC ZINC000085409503 522937475 /nfs/dbraw/zinc/93/74/75/522937475.db2.gz KDTLUDOVWPBEBE-INIZCTEOSA-N -1 3 450.451 3.144 40 30 JGEBHM COC(=O)c1sc([N-]C(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)c(C#N)c1C ZINC000009142439 554935884 /nfs/dbraw/zinc/93/58/84/554935884.db2.gz XATSNFOISOQBRL-UHFFFAOYSA-N -1 3 461.418 3.407 40 30 JGEBHM CCOc1ccc(C=[NH+][N-]c2nnc(SCC(=O)Nc3cccc(NC(C)=O)c3)[n-]2)cc1 ZINC000020176195 555681872 /nfs/dbraw/zinc/68/18/72/555681872.db2.gz KHDMUPLMIVXZBW-WSDLNYQXSA-N -1 3 453.528 3.339 40 30 JGEBHM CCOc1ccc(C=NNc2nnc(SCC(=O)Nc3cccc(NC(C)=O)c3)[n-]2)cc1 ZINC000020176195 555681874 /nfs/dbraw/zinc/68/18/74/555681874.db2.gz KHDMUPLMIVXZBW-WSDLNYQXSA-N -1 3 453.528 3.339 40 30 JGEBHM COc1cc(C=NNc2nnc(SCCC(=O)Nc3ccccn3)[n-]2)ccc1OCn1cccn1 ZINC000020228721 555719103 /nfs/dbraw/zinc/71/91/03/555719103.db2.gz WJOLQEQTHDPMNR-ZVHZXABRSA-N -1 3 493.553 3.008 40 30 JGEBHM COc1cc(C=[NH+][N-]c2nnc(SCCC(=O)Nc3ccccn3)[n-]2)ccc1OCn1cccn1 ZINC000020228721 555719105 /nfs/dbraw/zinc/71/91/05/555719105.db2.gz WJOLQEQTHDPMNR-ZVHZXABRSA-N -1 3 493.553 3.008 40 30 JGEBHM CCN(CC)c1ccc(C=[NH+][N-]c2nc3nonc3nc2Nc2ccc(Br)cc2)c([O-])c1 ZINC000408721244 570026884 /nfs/dbraw/zinc/02/68/84/570026884.db2.gz NJNCJMQACJFXLV-FMCGGJTJSA-N -1 3 497.357 3.361 40 30 JGEBHM CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)c([O-])c(OC)c2)C1=O ZINC000409090273 570124600 /nfs/dbraw/zinc/12/46/00/570124600.db2.gz LWAQFPUIOLUIBX-WQLSENKSSA-N -1 3 456.314 3.121 40 30 JGEBHM COc1cc(C=Nn2cnnc2N=NCc2cc(Cl)c(O)c(OC)c2)cc(Cl)c1[O-] ZINC000016195042 521996263 /nfs/dbraw/zinc/99/62/63/521996263.db2.gz HEPRDHVGRMPUIJ-LOBYUAABSA-N -1 3 451.270 3.342 40 30 JGEBHM COc1ccccc1CNC(=O)CSc1nnc(NN=Cc2cccc(Br)c2)[n-]1 ZINC000020274861 555749601 /nfs/dbraw/zinc/74/96/01/555749601.db2.gz PSSHSKYFWREIDL-LSHDLFTRSA-N -1 3 475.372 3.430 40 30 JGEBHM COc1ccccc1CNC(=O)CSc1nnc([N-][NH+]=Cc2cccc(Br)c2)[n-]1 ZINC000020274861 555749602 /nfs/dbraw/zinc/74/96/02/555749602.db2.gz PSSHSKYFWREIDL-LSHDLFTRSA-N -1 3 475.372 3.430 40 30 JGEBHM COc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c([O-])c(OC)c2)cc1Br ZINC000408832678 570052758 /nfs/dbraw/zinc/05/27/58/570052758.db2.gz YNDSALNURAUELS-QGMBQPNBSA-N -1 3 494.161 3.247 40 30 JGEBHM C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-]N=C2c3ccccc3N(C)C2=O)[C@@H](C)C1 ZINC000253570289 570103763 /nfs/dbraw/zinc/10/37/63/570103763.db2.gz NKISKKAEVSXVPX-SQWUXJGOSA-N -1 3 471.539 3.197 40 30 JGEBHM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)[C@@H](CSc1cccs1)C(=O)N[O-] ZINC000003871647 194365602 /nfs/dbraw/zinc/36/56/02/194365602.db2.gz XFILPEOLDIKJHX-OTWHNJEPSA-N -1 3 477.652 3.098 40 30 in-vivo JGEBHM CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc([N-][NH+]=Cc3ccncc3)[n-]1)CCCC2 ZINC000009695158 521417406 /nfs/dbraw/zinc/41/74/06/521417406.db2.gz HPZVPTMPDMMZGE-FOKLQQMPSA-N -1 3 485.595 3.494 40 30 JGEBHM CN1CCN(c2nc(N=NCc3cccc(Cl)c3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)CC1 ZINC000008872739 554769522 /nfs/dbraw/zinc/76/95/22/554769522.db2.gz NMXXHQBFGGZPAO-OEAKJJBVSA-N -1 3 467.921 3.375 40 30 JGEBHM Cc1nn(C)c(C)c1C=[NH+][N-]c1nnc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)[n-]1 ZINC000020294195 555762691 /nfs/dbraw/zinc/76/26/91/555762691.db2.gz SAGXXJNDKMTBAE-GZIVZEMBSA-N -1 3 468.465 3.230 40 30 JGEBHM Cc1nn(C)c(C)c1C=NNc1nnc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)[n-]1 ZINC000020294195 555762693 /nfs/dbraw/zinc/76/26/93/555762693.db2.gz SAGXXJNDKMTBAE-GZIVZEMBSA-N -1 3 468.465 3.230 40 30 JGEBHM CCOC(=O)c1sc([N-]N=C(C(C)=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)c(C(=O)OCC)c1C ZINC000009404775 521610591 /nfs/dbraw/zinc/61/05/91/521610591.db2.gz CDSGOLAOJGXQET-XQNSMLJCSA-N -1 3 490.494 3.314 40 30 JGEBHM COc1ccc(C=[NH+][N-]c2nnc(SCCC(=O)Nc3cccc(NC(C)=O)c3)[n-]2)cc1 ZINC000009695129 523445662 /nfs/dbraw/zinc/44/56/62/523445662.db2.gz DZSWIZLQYNAQDJ-LPYMAVHISA-N -1 3 453.528 3.339 40 30 JGEBHM COc1ccc(C=NNc2nnc(SCCC(=O)Nc3cccc(NC(C)=O)c3)[n-]2)cc1 ZINC000009695129 523445673 /nfs/dbraw/zinc/44/56/73/523445673.db2.gz DZSWIZLQYNAQDJ-LPYMAVHISA-N -1 3 453.528 3.339 40 30 JGEBHM COc1ccc(Cl)cc1NC(=N)Nc1nc(CSc2nnnn2-c2ccccc2)cc(=O)[n-]1 ZINC000020477857 524216320 /nfs/dbraw/zinc/21/63/20/524216320.db2.gz UUBZCOBWFAJUPA-UHFFFAOYSA-N -1 3 483.945 3.171 40 30 JGEBHM N#Cc1c([N-]C(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCCC2 ZINC000022707722 555944306 /nfs/dbraw/zinc/94/43/06/555944306.db2.gz IDTXVPVNYMHFEB-UHFFFAOYSA-N -1 3 471.564 3.370 40 30 JGEBHM [O-]c1ccccc1C=Nn1c(N=NCc2ccccc2O)nnc1N=NCc1ccccc1O ZINC000100923730 569775976 /nfs/dbraw/zinc/77/59/76/569775976.db2.gz GPUMSPGQKHHOCM-FUKBIKJQSA-N -1 3 456.466 3.169 40 30 JGEBHM C=CCSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)s1 ZINC000222789550 569891096 /nfs/dbraw/zinc/89/10/96/569891096.db2.gz VQQIKYOFCGUBSS-UHFFFAOYSA-N -1 3 468.626 3.498 40 30 JGEBHM CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1[O-] ZINC000408753989 570035018 /nfs/dbraw/zinc/03/50/18/570035018.db2.gz CXAQTWVATCJUQF-VCHYOVAHSA-N -1 3 460.293 3.016 40 30 JGEBHM C[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-]N=C2c3ccccc3N(C)C2=O)[C@H]1C ZINC000253572382 570103865 /nfs/dbraw/zinc/10/38/65/570103865.db2.gz QCNYBXFGGUDJEC-SQWUXJGOSA-N -1 3 471.539 3.197 40 30 JGEBHM CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OC)c([O-])cc2Br)C1=O ZINC000409076385 570120092 /nfs/dbraw/zinc/12/00/92/570120092.db2.gz AUHGWGAQOPJFPU-QPEQYQDCSA-N -1 3 456.314 3.121 40 30 JGEBHM O=C(CSc1nnc(NN=Cc2cccc(Br)c2)[n-]1)NCc1ccc2c(c1)OCO2 ZINC000020436749 527050485 /nfs/dbraw/zinc/05/04/85/527050485.db2.gz KHJYJEFRTSLPDC-LSFURLLWSA-N -1 3 489.355 3.150 40 30 JGEBHM O=C(CSc1nnc([N-][NH+]=Cc2cccc(Br)c2)[n-]1)NCc1ccc2c(c1)OCO2 ZINC000020436749 527050490 /nfs/dbraw/zinc/05/04/90/527050490.db2.gz KHJYJEFRTSLPDC-LSFURLLWSA-N -1 3 489.355 3.150 40 30 JGEBHM N#Cc1ccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[n-]3)CC2)cc1 ZINC000006529687 554548939 /nfs/dbraw/zinc/54/89/39/554548939.db2.gz PRLIISXLEITORQ-UHFFFAOYSA-N -1 3 488.939 3.499 40 30 JGEBHM C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1cc(Br)ccc1[O-] ZINC000408534541 570189505 /nfs/dbraw/zinc/18/95/05/570189505.db2.gz SWWZZFGCLWBYBJ-UHFFFAOYSA-N -1 3 467.374 3.490 40 30 JGEBHM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@@H](CSc1cccs1)C(=O)N[O-] ZINC000003871648 194365624 /nfs/dbraw/zinc/36/56/24/194365624.db2.gz XFILPEOLDIKJHX-QRVBRYPASA-N -1 3 477.652 3.098 40 30 in-vivo JGEBHM COc1cc(C=NNc2nnc(SCC(=O)OC3CCCC3)[n-]2)ccc1OCn1cccn1 ZINC000020228719 555719089 /nfs/dbraw/zinc/71/90/89/555719089.db2.gz VPCYHWRNKNFTQL-WSDLNYQXSA-N -1 3 471.543 3.070 40 30 JGEBHM COc1cc(C=[NH+][N-]c2nnc(SCC(=O)OC3CCCC3)[n-]2)ccc1OCn1cccn1 ZINC000020228719 555719092 /nfs/dbraw/zinc/71/90/92/555719092.db2.gz VPCYHWRNKNFTQL-WSDLNYQXSA-N -1 3 471.543 3.070 40 30 JGEBHM C[C@@H]1[C@@H](C)CCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-]N=C1c2ccccc2NC1=O ZINC000059489839 569605881 /nfs/dbraw/zinc/60/58/81/569605881.db2.gz DYEWIURUKITHER-UONOGXRCSA-N -1 3 457.512 3.172 40 30 JGEBHM Cc1ccc(NN=c2[n-]c3nonc3nc2N=NCc2cc([N+](=O)[O-])c(Cl)cc2Cl)cc1 ZINC000408721819 570027229 /nfs/dbraw/zinc/02/72/29/570027229.db2.gz ZPVJWLXCTARXKJ-WNFQYIGGSA-N -1 3 474.268 3.265 40 30 JGEBHM C[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-]N=C2c3ccccc3NC2=O)[C@H]1C ZINC000253563014 570103690 /nfs/dbraw/zinc/10/36/90/570103690.db2.gz DYEWIURUKITHER-KBPBESRZSA-N -1 3 457.512 3.172 40 30 JGEBHM C=CCn1c(COc2ccccc2)nnc1SCCC(=O)Nc1ccc2c(c1)C(=O)[N-]C2=O ZINC000009695110 519188778 /nfs/dbraw/zinc/18/87/78/519188778.db2.gz RUSGPWZHYXCMOT-UHFFFAOYSA-N -1 3 463.519 3.048 40 30 JGEBHM CCOc1ccc(/C=N/NC(=S)N=P(N2CCOCC2)(N2CCOCC2)C(C)(C)C)c([O-])c1 ZINC000009144446 554936077 /nfs/dbraw/zinc/93/60/77/554936077.db2.gz ZHIURZWQSNIBSB-HAVVHWLPSA-N -1 3 497.602 3.493 40 30 JGEBHM O=C(CSc1nnc([N-][NH+]=Cc2cccnc2)[n-]1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000020530828 555798169 /nfs/dbraw/zinc/79/81/69/555798169.db2.gz FKSVUDAIAOLAIP-RPPGKUMJSA-N -1 3 483.513 3.152 40 30 JGEBHM CCCN(CCC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-]N=C1c2ccccc2N(C)C1=O ZINC000100180319 569754874 /nfs/dbraw/zinc/75/48/74/569754874.db2.gz IUWAXLVOFKVHCN-ATJXCDBQSA-N -1 3 459.528 3.198 40 30 JGEBHM C=CCSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)s1 ZINC000224563204 569948611 /nfs/dbraw/zinc/94/86/11/569948611.db2.gz LGLSHZPNUUGMIZ-UHFFFAOYSA-N -1 3 454.599 3.252 40 30 JGEBHM CN(C)c1nc(N=NCc2cc(Br)c([O-])cc2O)nc(Nc2ccc(F)cc2)n1 ZINC000408721044 570026680 /nfs/dbraw/zinc/02/66/80/570026680.db2.gz IVLOZDGMIGOFRB-ZVBGSRNCSA-N -1 3 462.283 3.440 40 30 JGEBHM CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(OC)c([O-])c(OC)c2)C1=O ZINC000409050867 570109791 /nfs/dbraw/zinc/10/97/91/570109791.db2.gz BQXMAKKCMJXTDK-ATVHPVEESA-N -1 3 455.488 3.271 40 30 JGEBHM