smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-n2c(C)nc3ccc(N[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)cc3c2=O)cc1 ZINC000001647490 562923672 /nfs/dbraw/zinc/92/36/72/562923672.db2.gz YOBWIBALNGPUDH-NXNFSMPISA-N 0 0 443.456 -0.085 1 0 IBAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCCc2ccc(F)cc2)nc3N)[C@H](O)[C@@H]1O ZINC000003918064 562939254 /nfs/dbraw/zinc/93/92/54/562939254.db2.gz PVZXCHCLYHSMPG-QCUYGVNKSA-N 0 0 445.455 -0.043 1 0 IBAFRN C[NH+](C)CCOC(=O)c1ccc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)cc1 ZINC000003925312 562939343 /nfs/dbraw/zinc/93/93/43/562939343.db2.gz BNVBGYDJTSISOS-UHFFFAOYSA-N 0 0 435.509 -0.295 1 0 IBAFRN O=C(CN1CC=CC[C@H](NC(=O)c2nccc3ccccc32)C1=O)N[C@H]1CC(=O)O[C@H]1O ZINC000003928254 562939356 /nfs/dbraw/zinc/93/93/56/562939356.db2.gz CYSVWWKUFVYDKU-PONJGIIJSA-N 0 0 438.440 -0.128 1 0 IBAFRN NC(=[NH2+])NCCOc1ccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000003945962 562939712 /nfs/dbraw/zinc/93/97/12/562939712.db2.gz BCRUFWDIRARGLM-INIZCTEOSA-N 0 0 449.489 -0.290 1 0 IBAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](CSc4nnnn4C)C3)[C@H](C)[C@H]12 ZINC000003975809 562940299 /nfs/dbraw/zinc/94/02/99/562940299.db2.gz LPDWXWMJOLPHKY-PQTSNVLCSA-N 0 0 440.551 -0.080 1 0 IBAFRN CC(C)(C)NC(=O)N1CCN(C(=O)N2C(=O)[C@H](CCCNC(N)=[NH2+])[C@H]2C(=O)[O-])CC1 ZINC000003982706 562940317 /nfs/dbraw/zinc/94/03/17/562940317.db2.gz MFTQITSPGQORDA-NEPJUHHUSA-N 0 0 425.490 -0.593 1 0 in-vivo IBAFRN CC(=O)OC[C@H]1O[C@@H](n2c3nc(N)[nH]c(=O)c3sc2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004781331 562943562 /nfs/dbraw/zinc/94/35/62/562943562.db2.gz JCBNBPGERWWBNS-NZHONMPCSA-N 0 0 442.406 -0.948 1 0 IBAFRN CCOC(=O)[C@@H](SCCO)[C@H](C(=O)OCC)n1cnc2c1nc(NC(C)=O)[nH]c2=O ZINC000005541434 562943986 /nfs/dbraw/zinc/94/39/86/562943986.db2.gz ZPNQTZLUEDWJBS-NEPJUHHUSA-N 0 0 441.466 -0.161 1 0 IBAFRN CCOC(=O)[C@H]([C@H](SCCO)C(=O)OCC)n1cnc2c1nc(NC(C)=O)[nH]c2=O ZINC000005541437 562943993 /nfs/dbraw/zinc/94/39/93/562943993.db2.gz ZPNQTZLUEDWJBS-RYUDHWBXSA-N 0 0 441.466 -0.161 1 0 IBAFRN CCOC(=O)[C@H](SCCO)[C@H](C(=O)OCC)n1cnc2c1nc(NC(C)=O)[nH]c2=O ZINC000005541439 562944052 /nfs/dbraw/zinc/94/40/52/562944052.db2.gz ZPNQTZLUEDWJBS-VXGBXAGGSA-N 0 0 441.466 -0.161 1 0 IBAFRN CCOC(=O)[C@H](SCCO)[C@@H](C(=O)OCC)n1cnc2c1nc(NC(C)=O)[nH]c2=O ZINC000005541440 562944006 /nfs/dbraw/zinc/94/40/06/562944006.db2.gz ZPNQTZLUEDWJBS-NWDGAFQWSA-N 0 0 441.466 -0.161 1 0 IBAFRN CC(=O)O[C@@H]1CO[C@H](Nn2c(=O)[nH]c3ccccc3c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005543359 562944073 /nfs/dbraw/zinc/94/40/73/562944073.db2.gz DDQWEZWFBDRJBL-VQHPVUNQSA-N 0 0 435.389 -0.615 1 0 IBAFRN CC(=O)O[C@@H]1CC[C@H](OC(C)=O)[C@@H]2[C@@H](O)[C@@H](O)[C@H]1n1c(=O)n(-c3ccccc3)c(=O)n12 ZINC000006010153 562945762 /nfs/dbraw/zinc/94/57/62/562945762.db2.gz PIMXUPVIOUVFMR-XFZGEKFBSA-N 0 0 433.417 -0.725 1 0 IBAFRN CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2cccc(NC(C)=O)c2)[C@H](O)[C@@H]1O ZINC000012405563 562981979 /nfs/dbraw/zinc/98/19/79/562981979.db2.gz RLAGMOHSCDTLJM-KSVNGYGVSA-N 0 0 441.448 -0.238 1 0 IBAFRN CCCCn1c(=O)c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n(Cc2ccccc2)c1=O ZINC000012405727 562981974 /nfs/dbraw/zinc/98/19/74/562981974.db2.gz XOWSUZTZJZESHK-WVSUBDOOSA-N 0 0 430.461 -0.180 1 0 IBAFRN CCCCn1c2ncn([C@@H]3O[C@H](C(=O)N(C)C)[C@@H](O)[C@H]3O)c2c(=O)n(CCCC)c1=O ZINC000012405736 562982054 /nfs/dbraw/zinc/98/20/54/562982054.db2.gz GQOMSVTXZFYGHP-QCUYGVNKSA-N 0 0 437.497 -0.333 1 0 IBAFRN CCCCn1c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2c(=O)n(CCCC)c1=O ZINC000012405737 562982055 /nfs/dbraw/zinc/98/20/55/562982055.db2.gz ZOVISKJCTXUXIV-QCUYGVNKSA-N 0 0 437.497 -0.285 1 0 IBAFRN CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)Nc2ccc(OC)cc2)[C@H](O)[C@@H]1O ZINC000012405943 562982059 /nfs/dbraw/zinc/98/20/59/562982059.db2.gz UZFMBROLLIXWPV-MOROJQBDSA-N 0 0 443.420 -0.156 1 0 IBAFRN [NH3+]CCCNC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1 ZINC000013442985 562986560 /nfs/dbraw/zinc/98/65/60/562986560.db2.gz KSNSDUSJOXCNFO-KCEGFSJASA-N 0 0 432.458 -0.578 1 0 IBAFRN CC(=O)N[C@H]1[C@H]([C@H](OCC2CCCCC2)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+] ZINC000013443815 562986717 /nfs/dbraw/zinc/98/67/17/562986717.db2.gz POPAGUWEGLYZGZ-IHWGESPNSA-N 0 0 428.486 -0.971 1 0 IBAFRN Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC[NH3+])C(=O)[O-])cc1)C2 ZINC000013454666 562987635 /nfs/dbraw/zinc/98/76/35/562987635.db2.gz YYXQTKSKWJEYRP-ABAIWWIYSA-N 0 0 429.481 -0.030 1 0 IBAFRN Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC[NH3+])C(=O)[O-])cc1)C2 ZINC000013454669 562987626 /nfs/dbraw/zinc/98/76/26/562987626.db2.gz YYXQTKSKWJEYRP-NHYWBVRUSA-N 0 0 429.481 -0.030 1 0 IBAFRN O=c1nc(NCCCc2ccccc2)[nH]c(=O)c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013528491 562991894 /nfs/dbraw/zinc/99/18/94/562991894.db2.gz OPJJLVPLWAHBJY-BGIGGGFGSA-N 0 0 429.433 -0.864 1 0 IBAFRN O=c1nc(NCCCCc2ccccc2)[nH]c(=O)c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013528494 562991860 /nfs/dbraw/zinc/99/18/60/562991860.db2.gz QOBDRHHGBZZJAC-AEVYOOLXSA-N 0 0 443.460 -0.474 1 0 IBAFRN C[NH+](C)CCOC(=O)c1cccc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)c1 ZINC000013537507 562992528 /nfs/dbraw/zinc/99/25/28/562992528.db2.gz IIOQCHDSPPQIPA-UHFFFAOYSA-N 0 0 435.509 -0.295 1 0 IBAFRN COCCOC(=O)c1cccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)c1 ZINC000013537537 562992558 /nfs/dbraw/zinc/99/25/58/562992558.db2.gz GPUZIHLGFQGDPQ-FOWTUZBSSA-N 0 0 436.493 -0.778 1 0 IBAFRN CN(C)CCOC(=O)c1cccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)c1 ZINC000013537540 562992567 /nfs/dbraw/zinc/99/25/67/562992567.db2.gz ZHYYNYNDPMTVTM-GHRIWEEISA-N 0 0 449.536 -0.863 1 0 IBAFRN COCCOC(=O)c1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1 ZINC000013537558 562992531 /nfs/dbraw/zinc/99/25/31/562992531.db2.gz ODSVEXWLEDZVPR-FOWTUZBSSA-N 0 0 436.493 -0.778 1 0 IBAFRN CN(C)CCOC(=O)c1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1 ZINC000013537561 562992523 /nfs/dbraw/zinc/99/25/23/562992523.db2.gz PNISVVXQFRITLW-GHRIWEEISA-N 0 0 449.536 -0.863 1 0 IBAFRN Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC[NH3+])C(=O)[O-])cc1)N2 ZINC000013542799 562992716 /nfs/dbraw/zinc/99/27/16/562992716.db2.gz AFOJGUSQUHNDAR-STQMWFEESA-N 0 0 430.469 -0.408 1 0 IBAFRN CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)N1C(=O)CNC(=O)CNC(=O)OCc1ccccc1 ZINC000013556391 562993188 /nfs/dbraw/zinc/99/31/88/562993188.db2.gz YFYSZCYCEFGVEC-IRXDYDNUSA-N 0 0 435.433 -0.265 1 0 IBAFRN COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](NC(C)=O)C(=O)N1 ZINC000013559793 562994100 /nfs/dbraw/zinc/99/41/00/562994100.db2.gz SKNPMWFVVSRGRN-RYUDHWBXSA-N 0 0 426.447 -0.028 1 0 IBAFRN CNC(=O)OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3N[C@@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000013589073 562996161 /nfs/dbraw/zinc/99/61/61/562996161.db2.gz DBIFUBZUVRBMCL-BAYCTPFLSA-N 0 0 428.833 -0.344 1 0 IBAFRN CNC(=S)OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3N[C@@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000013589075 562996157 /nfs/dbraw/zinc/99/61/57/562996157.db2.gz RIKWQOXYQCYEDN-BAYCTPFLSA-N 0 0 444.901 -0.179 1 0 IBAFRN CCCNC(=S)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000013589080 562996190 /nfs/dbraw/zinc/99/61/90/562996190.db2.gz ISGVMLXODTYLCI-RSUGUSAISA-N 0 0 438.510 -0.053 1 0 IBAFRN CC(C)NC(=S)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000013589084 562996172 /nfs/dbraw/zinc/99/61/72/562996172.db2.gz CINHREZUVNXOIY-RSUGUSAISA-N 0 0 438.510 -0.054 1 0 IBAFRN O[C@H]1[C@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)O[C@H](COC(=S)NC2CC2)[C@H]1O ZINC000013589086 562996194 /nfs/dbraw/zinc/99/61/94/562996194.db2.gz BXJRGEDAELQPHR-RSUGUSAISA-N 0 0 436.494 -0.300 1 0 IBAFRN O=C(NC1CCC1)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000013589087 562996202 /nfs/dbraw/zinc/99/62/02/562996202.db2.gz VWFLOFMOVISAHQ-AJKMGBEJSA-N 0 0 434.453 -0.075 1 0 IBAFRN CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3nnnn3C)CS(=O)(=O)[C@H]12 ZINC000013601908 562996874 /nfs/dbraw/zinc/99/68/74/562996874.db2.gz FOCOSUSRSGEMIY-CMPLNLGQSA-N 0 0 431.496 -0.490 1 0 IBAFRN O=C(CNc1ncnc2c1c(-c1ccccc1)nn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)NC1CC1 ZINC000013676933 563000687 /nfs/dbraw/zinc/00/06/87/563000687.db2.gz AFJDMIGWOIHBDZ-RAXVHSSMSA-N 0 0 440.460 -0.205 1 0 IBAFRN COCCN(CCOC)CC[C@@H]1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O ZINC000013733642 563002198 /nfs/dbraw/zinc/00/21/98/563002198.db2.gz SANCXLDERSCSBH-LLVKDONJSA-N 0 0 427.570 -0.052 1 0 IBAFRN COCCN(CCOC)CC[C@H]1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O ZINC000013733644 563002195 /nfs/dbraw/zinc/00/21/95/563002195.db2.gz SANCXLDERSCSBH-NSHDSACASA-N 0 0 427.570 -0.052 1 0 IBAFRN CC(=O)Cn1c(=O)[nH]c2c(ccn(CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)c2=O)c1=O ZINC000013746980 563004136 /nfs/dbraw/zinc/00/41/36/563004136.db2.gz QCYCQKKFHIKCGD-GFCCVEGCSA-N 0 0 444.366 -0.287 1 0 IBAFRN CC(=O)Cn1c(=O)[nH]c2c(ccn(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c2=O)c1=O ZINC000013746982 563004156 /nfs/dbraw/zinc/00/41/56/563004156.db2.gz QCYCQKKFHIKCGD-LBPRGKRZSA-N 0 0 444.366 -0.287 1 0 IBAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)c2ccc(OC)cc2)[C@H](O)[C@@H]1O ZINC000013780800 563006539 /nfs/dbraw/zinc/00/65/39/563006539.db2.gz VPFWEOMLKRXUAC-LDNFRZNASA-N 0 0 442.432 -0.158 1 0 IBAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)Nc2cc(C)on2)[C@H](O)[C@@H]1O ZINC000013780807 563006571 /nfs/dbraw/zinc/00/65/71/563006571.db2.gz ZPRMYLPKMLLUDW-MEQWQQMJSA-N 0 0 432.397 -0.478 1 0 IBAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)Nc2nncs2)[C@H](O)[C@@H]1O ZINC000013780808 563006555 /nfs/dbraw/zinc/00/65/55/563006555.db2.gz LCTRURFFMNATKR-QRIDJOKKSA-N 0 0 435.426 -0.923 1 0 IBAFRN CCCS(=O)(=O)N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)C(=O)[O-] ZINC000013796387 563007425 /nfs/dbraw/zinc/00/74/25/563007425.db2.gz AGBJOJLKUWQWCO-ZFWWWQNUSA-N 0 0 439.494 -0.247 1 0 IBAFRN CCCS(=O)(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)C(=O)[O-] ZINC000013796390 563007388 /nfs/dbraw/zinc/00/73/88/563007388.db2.gz AGBJOJLKUWQWCO-HIFRSBDPSA-N 0 0 439.494 -0.247 1 0 IBAFRN COc1ccc(CCOc2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(N)n2)cc1OC ZINC000013815185 563009339 /nfs/dbraw/zinc/00/93/39/563009339.db2.gz MWGCPRBVVATXOT-NVQRDWNXSA-N 0 0 447.448 -0.341 1 0 IBAFRN CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c([nH]1)n(C)c(=O)[nH]c2=O ZINC000013818288 563009633 /nfs/dbraw/zinc/00/96/33/563009633.db2.gz XWRFQOUNHBNWGC-UHFFFAOYSA-N 0 0 448.505 -0.048 1 0 IBAFRN COc1ccc(-c2cnn(-c3nc4c(ncn4[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c(N)n3)c2)cc1 ZINC000013818930 563009767 /nfs/dbraw/zinc/00/97/67/563009767.db2.gz BJLRXPIBFWXVOO-NVQRDWNXSA-N 0 0 439.432 -0.119 1 0 IBAFRN COc1ccc(CCNc2nc(N)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1OC ZINC000013834810 563012055 /nfs/dbraw/zinc/01/20/55/563012055.db2.gz KYUFKPDYJPBWLH-NVQRDWNXSA-N 0 0 446.464 -0.308 1 0 IBAFRN 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