smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(CN2CCC[N@H+](Cc3ccc(N(C)C)cc3)C2c2ccncc2)cc1 ZINC000019326962 556736465 /nfs/dbraw/zinc/73/64/65/556736465.db2.gz MVKKGINNYRQWDO-UHFFFAOYSA-N 1 2 429.612 4.620 40 10 IJCBLO CN(C)c1ccc(CN2CCC[N@@H+](Cc3ccc(N(C)C)cc3)C2c2ccncc2)cc1 ZINC000019326962 556736468 /nfs/dbraw/zinc/73/64/68/556736468.db2.gz MVKKGINNYRQWDO-UHFFFAOYSA-N 1 2 429.612 4.620 40 10 IJCBLO CCN(CC)C(=O)c1cnc([C@@H]2CCCC[N@@H+]2Cc2ccc(N3CCCCC3)cc2)nc1C ZINC000019765599 556910274 /nfs/dbraw/zinc/91/02/74/556910274.db2.gz WUPXMNWSOWTZPL-VWLOTQADSA-N 1 2 449.643 4.985 40 10 IJCBLO CCN(CC)C(=O)c1cnc([C@@H]2CCCC[N@H+]2Cc2ccc(N3CCCCC3)cc2)nc1C ZINC000019765599 556910278 /nfs/dbraw/zinc/91/02/78/556910278.db2.gz WUPXMNWSOWTZPL-VWLOTQADSA-N 1 2 449.643 4.985 40 10 IJCBLO C[NH+](C)c1ccc(-n2cccc2C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000033826427 557809959 /nfs/dbraw/zinc/80/99/59/557809959.db2.gz DCZCAAKBPNRXTP-XSFVSMFZSA-N 1 2 434.883 4.703 40 10 IJCBLO COc1ccccc1CN1CCC[N@H+](Cc2ccccc2OC)C1c1cccc(OC)c1O ZINC000019326102 556736453 /nfs/dbraw/zinc/73/64/53/556736453.db2.gz LXMBWJQOGHYEJG-UHFFFAOYSA-N 1 2 448.563 4.825 40 10 IJCBLO COc1ccccc1CN1CCC[N@@H+](Cc2ccccc2OC)C1c1cccc(OC)c1O ZINC000019326102 556736456 /nfs/dbraw/zinc/73/64/56/556736456.db2.gz LXMBWJQOGHYEJG-UHFFFAOYSA-N 1 2 448.563 4.825 40 10 IJCBLO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccccc2O)cc1 ZINC000014607236 557447502 /nfs/dbraw/zinc/44/75/02/557447502.db2.gz XTSPTLRFDOWHLH-HSZRJFAPSA-N 1 2 426.476 4.678 40 10 IJCBLO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccccc2O)cc1 ZINC000014607237 557447608 /nfs/dbraw/zinc/44/76/08/557447608.db2.gz XTSPTLRFDOWHLH-QHCPKHFHSA-N 1 2 426.476 4.678 40 10 IJCBLO Cc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409171849 556983762 /nfs/dbraw/zinc/98/37/62/556983762.db2.gz BZJITOFPPWASQT-HYARGMPZSA-N 1 2 434.927 4.911 40 10 IJCBLO CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000222878013 557396865 /nfs/dbraw/zinc/39/68/65/557396865.db2.gz FJUYAYKUAXCHIS-ZEQRLZLVSA-N 1 2 433.625 4.938 40 10 IJCBLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C(C)C)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000222832765 557391416 /nfs/dbraw/zinc/39/14/16/557391416.db2.gz LRUPHONOIYTRJY-BJKOFHAPSA-N 1 2 433.625 4.936 40 10 IJCBLO CCOC(=O)c1c(C)oc2c1c([C@H](c1ccccn1)[NH+]1CCOCC1)c(O)c1ccccc21 ZINC000001448562 568908810 /nfs/dbraw/zinc/90/88/10/568908810.db2.gz YEPLREYRBNQPDU-QHCPKHFHSA-N 1 2 446.503 4.593 40 10 IJCBLO CCCC[NH+](CCCC)c1ccc(/C=C/c2cc[n+](CCCS(=O)(=O)[O-])cc2)cc1 ZINC000005192901 569155581 /nfs/dbraw/zinc/15/55/81/569155581.db2.gz KUSDPSYLZNOZFB-UHFFFAOYSA-O 1 2 431.622 4.829 40 10 IJCBLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C(C)C)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000222832715 557391359 /nfs/dbraw/zinc/39/13/59/557391359.db2.gz LRUPHONOIYTRJY-RPWUZVMVSA-N 1 2 433.625 4.936 40 10 IJCBLO CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000222878073 557396893 /nfs/dbraw/zinc/39/68/93/557396893.db2.gz FJUYAYKUAXCHIS-RPWUZVMVSA-N 1 2 433.625 4.938 40 10 IJCBLO COc1ccc(CN2CCC[N@H+](Cc3ccc(OC)cc3)C2c2ccc(O)cc2O)cc1 ZINC000019325729 556736478 /nfs/dbraw/zinc/73/64/78/556736478.db2.gz CRFGEPSCRPBXQO-UHFFFAOYSA-N 1 2 434.536 4.522 40 10 IJCBLO COc1ccc(CN2CCC[N@@H+](Cc3ccc(OC)cc3)C2c2ccc(O)cc2O)cc1 ZINC000019325729 556736479 /nfs/dbraw/zinc/73/64/79/556736479.db2.gz CRFGEPSCRPBXQO-UHFFFAOYSA-N 1 2 434.536 4.522 40 10 IJCBLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C(C)C)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000222832666 557391345 /nfs/dbraw/zinc/39/13/45/557391345.db2.gz LRUPHONOIYTRJY-DNQXCXABSA-N 1 2 433.625 4.936 40 10 IJCBLO CCOC(=O)c1c2ccc(C[NH+](CC)CC)c(O)c2sc1NC(=O)c1ccccc1 ZINC000006511921 556838253 /nfs/dbraw/zinc/83/82/53/556838253.db2.gz NJNKZMOPGWSRLN-UHFFFAOYSA-N 1 2 426.538 4.878 40 10 IJCBLO Cc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409232835 557024368 /nfs/dbraw/zinc/02/43/68/557024368.db2.gz SJLGKZDBRJPWEM-BUVRLJJBSA-N 1 2 428.536 4.561 40 10 IJCBLO CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccccn1)[NH+]1CCOCC1)c(O)c1ccccc21 ZINC000001448561 568908912 /nfs/dbraw/zinc/90/89/12/568908912.db2.gz YEPLREYRBNQPDU-HSZRJFAPSA-N 1 2 446.503 4.593 40 10 IJCBLO CC[N@H+](CCCNC(=O)c1cc(Br)ccc1Cl)c1ccc(OC)cc1 ZINC000225076133 557685478 /nfs/dbraw/zinc/68/54/78/557685478.db2.gz FPMHVKQDMDXISV-UHFFFAOYSA-N 1 2 425.754 4.758 40 10 IJCBLO CC[N@@H+](CCCNC(=O)c1cc(Br)ccc1Cl)c1ccc(OC)cc1 ZINC000225076133 557685482 /nfs/dbraw/zinc/68/54/82/557685482.db2.gz FPMHVKQDMDXISV-UHFFFAOYSA-N 1 2 425.754 4.758 40 10 IJCBLO COc1ccc(N(C)CCC(=O)N2CCC[C@@H]2c2ccc(Nc3[nH+]cccc3C)cn2)cc1 ZINC000072353235 556925943 /nfs/dbraw/zinc/92/59/43/556925943.db2.gz WDWSRZPHKISNHM-XMMPIXPASA-N 1 2 445.567 4.727 40 10 IJCBLO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C\c1ccc(Cl)cc1Cl ZINC000019842393 556929862 /nfs/dbraw/zinc/92/98/62/556929862.db2.gz FLFCCOXYPXUDEB-UNOMPAQXSA-N 1 2 432.376 4.782 40 10 IJCBLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2C(C)C)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000222832837 557391592 /nfs/dbraw/zinc/39/15/92/557391592.db2.gz LRUPHONOIYTRJY-ZEQRLZLVSA-N 1 2 433.625 4.936 40 10 IJCBLO COc1cccc(CN2CCC[N@@H+](Cc3cccc(OC)c3O)C2c2ccccc2)c1O ZINC000019325995 556736428 /nfs/dbraw/zinc/73/64/28/556736428.db2.gz MZRXGPMTSCONOS-UHFFFAOYSA-N 1 2 434.536 4.522 40 10 IJCBLO COc1cccc(CN2CCC[N@H+](Cc3cccc(OC)c3O)C2c2ccccc2)c1O ZINC000019325995 556736431 /nfs/dbraw/zinc/73/64/31/556736431.db2.gz MZRXGPMTSCONOS-UHFFFAOYSA-N 1 2 434.536 4.522 40 10 IJCBLO Cc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409075745 556943838 /nfs/dbraw/zinc/94/38/38/556943838.db2.gz XMKAKTPKFPESTG-LPYMAVHISA-N 1 2 434.927 4.911 40 10 IJCBLO COc1ccc(N(C)CCC(=O)N2CCC[C@H]2c2ccc(Nc3[nH+]cccc3C)cn2)cc1 ZINC000072353234 556925963 /nfs/dbraw/zinc/92/59/63/556925963.db2.gz WDWSRZPHKISNHM-DEOSSOPVSA-N 1 2 445.567 4.727 40 10 IJCBLO CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000222878128 557396997 /nfs/dbraw/zinc/39/69/97/557396997.db2.gz FJUYAYKUAXCHIS-BJKOFHAPSA-N 1 2 433.625 4.938 40 10 IJCBLO Cc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409392118 557096529 /nfs/dbraw/zinc/09/65/29/557096529.db2.gz LFHFYCLYYGXRCF-OYKKKHCWSA-N 1 2 442.588 4.547 40 10 IJCBLO COc1ccc(CN2CCC[N@H+](Cc3ccc(OC)cc3)C2c2cccc(OC)c2O)cc1 ZINC000019325940 556736530 /nfs/dbraw/zinc/73/65/30/556736530.db2.gz YJVSJZUFVQDFPT-UHFFFAOYSA-N 1 2 448.563 4.825 40 10 IJCBLO COc1ccc(CN2CCC[N@@H+](Cc3ccc(OC)cc3)C2c2cccc(OC)c2O)cc1 ZINC000019325940 556736532 /nfs/dbraw/zinc/73/65/32/556736532.db2.gz YJVSJZUFVQDFPT-UHFFFAOYSA-N 1 2 448.563 4.825 40 10 IJCBLO CCN(CC)C(=O)c1cnc([C@H]2CCCC[N@@H+]2Cc2ccc(N3CCCCC3)cc2)nc1C ZINC000019765600 556910230 /nfs/dbraw/zinc/91/02/30/556910230.db2.gz WUPXMNWSOWTZPL-RUZDIDTESA-N 1 2 449.643 4.985 40 10 IJCBLO CCN(CC)C(=O)c1cnc([C@H]2CCCC[N@H+]2Cc2ccc(N3CCCCC3)cc2)nc1C ZINC000019765600 556910234 /nfs/dbraw/zinc/91/02/34/556910234.db2.gz WUPXMNWSOWTZPL-RUZDIDTESA-N 1 2 449.643 4.985 40 10 IJCBLO CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000222878171 557396985 /nfs/dbraw/zinc/39/69/85/557396985.db2.gz FJUYAYKUAXCHIS-DNQXCXABSA-N 1 2 433.625 4.938 40 10 IJCBLO CC[N@H+](CCCNC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(C)cc1 ZINC000225734982 557770551 /nfs/dbraw/zinc/77/05/51/557770551.db2.gz BLHRULMEODFHJZ-UHFFFAOYSA-N 1 2 438.641 4.824 40 10 IJCBLO CC[N@@H+](CCCNC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(C)cc1 ZINC000225734982 557770554 /nfs/dbraw/zinc/77/05/54/557770554.db2.gz BLHRULMEODFHJZ-UHFFFAOYSA-N 1 2 438.641 4.824 40 10 IJCBLO