smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]=C(NCCCc1c[nH]c[nH+]1)NCCC[C@H](c1ccc(Cl)c(Cl)c1)c1ccccn1 ZINC000026180118 563023738 /nfs/dbraw/zinc/02/37/38/563023738.db2.gz WHRYPZRCIKGHDL-LJQANCHMSA-N 2 2 459.425 4.821 1 30 JJEFLP C[NH+]=C(NCCCc1c[nH+]c[nH]1)NCCC[C@H](c1ccc(Cl)c(Cl)c1)c1ccccn1 ZINC000026180118 563023740 /nfs/dbraw/zinc/02/37/40/563023740.db2.gz WHRYPZRCIKGHDL-LJQANCHMSA-N 2 2 459.425 4.821 1 30 JJEFLP N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@@H]2Cc3ccccc3CN(Cc3cccc(Cl)c3)C2=O)cc1 ZINC000027874187 563052501 /nfs/dbraw/zinc/05/25/01/563052501.db2.gz WDYGFNPGSTZSNU-MUUNZHRXSA-N 2 2 496.014 4.700 1 30 JJEFLP C=CCNc1nc(NCC=C)[nH+]c(NC2CC[NH+](CC(c3ccccc3)c3ccccc3)CC2)n1 ZINC000013650777 562981535 /nfs/dbraw/zinc/98/15/35/562981535.db2.gz WFAMAEDEGSELJF-UHFFFAOYSA-N 2 2 469.637 4.776 1 30 JJEFLP C[NH2+]Cc1cc(C#CCC[NH+]2CCOCC2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1 ZINC000028825129 563082159 /nfs/dbraw/zinc/08/21/59/563082159.db2.gz MFLUAACJGOHFDP-UHFFFAOYSA-N 2 2 452.904 4.944 1 30 in-vitro JJEFLP CCCN(CCC)C(=O)c1ccc(/C(=[NH+]/c2ccccc2OC)N2CC[NH+](CC)CC2)cc1 ZINC000029471833 563104646 /nfs/dbraw/zinc/10/46/46/563104646.db2.gz DUBXSCIWZMLHRU-SGEDCAFJSA-N 2 2 450.627 4.673 1 30 JJEFLP C[NH+](C)CCC[NH+]=C1C[C@H](c2ccc([N+](=O)[O-])cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027088445 563039496 /nfs/dbraw/zinc/03/94/96/563039496.db2.gz YUDOEBWLNPOLQJ-RBYZGFTMSA-N 2 2 452.942 4.561 1 30 JJEFLP Clc1ccc([C@H](Cn2cc[nH+]c2)O/N=C/c2ccc(OCC[NH+]3CCOCC3)cc2)c(Cl)c1 ZINC000027551061 563046022 /nfs/dbraw/zinc/04/60/22/563046022.db2.gz PQRODDVLDCNIHF-BATDETSNSA-N 2 2 489.403 4.693 1 30 JJEFLP CCCCCCCCCCCCCCCCS(=O)(=O)NCCC[NH+](CCC[NH3+])CCC[NH3+] ZINC000043543977 563170284 /nfs/dbraw/zinc/17/02/84/563170284.db2.gz ILLFWCPMJJCJJY-UHFFFAOYSA-N 3 2 476.816 4.777 1 30 JJEFLP N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@H]2Cc3ccccc3CN(c3cccc(Cl)c3)C2=O)cc1 ZINC000013589496 562978008 /nfs/dbraw/zinc/97/80/08/562978008.db2.gz ASJFFPIKUVTYEV-MHZLTWQESA-N 2 2 481.987 4.704 1 30 JJEFLP N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@H]2Cc3ccccc3CN(Cc3ccccc3Cl)C2=O)cc1 ZINC000013589486 562978033 /nfs/dbraw/zinc/97/80/33/562978033.db2.gz QQBJGMOFEGWNEB-NDEPHWFRSA-N 2 2 496.014 4.700 1 30 JJEFLP Clc1ccc([C@@H](Cn2cc[nH+]c2)O/N=C/c2ccc(OCC[NH+]3CCOCC3)cc2)c(Cl)c1 ZINC000027551059 563046028 /nfs/dbraw/zinc/04/60/28/563046028.db2.gz PQRODDVLDCNIHF-SWOYFSSUSA-N 2 2 489.403 4.693 1 30 JJEFLP CCCCCCCCNc1ccc2c3c1cccc3C(=O)N(CCC[NH2+]CC[NH+](C)C)C2=O ZINC000049757410 563203283 /nfs/dbraw/zinc/20/32/83/563203283.db2.gz AWNMCBQIWGIXHC-UHFFFAOYSA-N 2 2 452.643 4.750 1 30 JJEFLP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+]C3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000013650738 562981323 /nfs/dbraw/zinc/98/13/23/562981323.db2.gz UDFNASCXFITTGE-UHFFFAOYSA-N 2 2 481.648 4.514 1 30 JJEFLP C=CCNc1nc(N2CCC([NH2+]C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc(NCCC)[nH+]1 ZINC000013650781 562981631 /nfs/dbraw/zinc/98/16/31/562981631.db2.gz QSVBNJSKRLAJFZ-UHFFFAOYSA-N 2 2 493.606 4.918 1 30 JJEFLP C=CCNc1nc(NCCC)[nH+]c(N2CCC([NH2+]C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 ZINC000013650781 562981632 /nfs/dbraw/zinc/98/16/32/562981632.db2.gz QSVBNJSKRLAJFZ-UHFFFAOYSA-N 2 2 493.606 4.918 1 30 JJEFLP C=CCNc1nc(NCCC)nc(N2CCC([NH2+]C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)[nH+]1 ZINC000013650781 562981633 /nfs/dbraw/zinc/98/16/33/562981633.db2.gz QSVBNJSKRLAJFZ-UHFFFAOYSA-N 2 2 493.606 4.918 1 30 JJEFLP C[NH+]=C(NCCCc1c[nH]c[nH+]1)NCCC[C@@H](c1ccc(Cl)c(Cl)c1)c1ccccn1 ZINC000026180114 563023734 /nfs/dbraw/zinc/02/37/34/563023734.db2.gz WHRYPZRCIKGHDL-IBGZPJMESA-N 2 2 459.425 4.821 1 30 JJEFLP C[NH+]=C(NCCCc1c[nH+]c[nH]1)NCCC[C@@H](c1ccc(Cl)c(Cl)c1)c1ccccn1 ZINC000026180114 563023735 /nfs/dbraw/zinc/02/37/35/563023735.db2.gz WHRYPZRCIKGHDL-IBGZPJMESA-N 2 2 459.425 4.821 1 30 JJEFLP C[NH+](C)CCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc([N+](=O)[O-])cc3c(=O)c21 ZINC000027087664 563039402 /nfs/dbraw/zinc/03/94/02/563039402.db2.gz FYPUZALVHDRQNW-DZFJRQEYSA-N 2 2 486.494 4.926 1 30 JJEFLP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+][C@@H](c3ccccc3)c3ccc(F)cc3)CC2)n1 ZINC000013650724 562981455 /nfs/dbraw/zinc/98/14/55/562981455.db2.gz CGEOPXSKCYZBCZ-DEOSSOPVSA-N 2 2 473.600 4.555 1 30 JJEFLP O=c1c2cc(Cl)ccc2[nH]c2c1C(=[NH+]CC[NH2+]CCO)C[C@@H](c1ccc(Cl)cc1Cl)C2 ZINC000027086420 563039183 /nfs/dbraw/zinc/03/91/83/563039183.db2.gz BQRNZUQVTMBOGG-STQNMOQZSA-N 2 2 478.807 4.589 1 30 JJEFLP C[NH+](C)CCC[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc([N+](=O)[O-])cc3c(=O)c21 ZINC000027087670 563039392 /nfs/dbraw/zinc/03/93/92/563039392.db2.gz FYPUZALVHDRQNW-QWGNJLLNSA-N 2 2 486.494 4.926 1 30 JJEFLP C[NH+](C)CCC[NH+]=C1C[C@@H](c2ccc([N+](=O)[O-])cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027088442 563039415 /nfs/dbraw/zinc/03/94/15/563039415.db2.gz YUDOEBWLNPOLQJ-WTFZZRLTSA-N 2 2 452.942 4.561 1 30 JJEFLP N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@@H]2Cc3ccccc3CN(c3cccc(Cl)c3)C2=O)cc1 ZINC000013589495 562978060 /nfs/dbraw/zinc/97/80/60/562978060.db2.gz ASJFFPIKUVTYEV-HHHXNRCGSA-N 2 2 481.987 4.704 1 30 JJEFLP C=CCNc1nc(N2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)nc(NCCC)[nH+]1 ZINC000013650740 562981282 /nfs/dbraw/zinc/98/12/82/562981282.db2.gz IVRJVVSUGFNDIK-UHFFFAOYSA-N 2 2 497.691 4.781 1 30 JJEFLP C=CCNc1nc(NCCC)[nH+]c(N2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000013650740 562981285 /nfs/dbraw/zinc/98/12/85/562981285.db2.gz IVRJVVSUGFNDIK-UHFFFAOYSA-N 2 2 497.691 4.781 1 30 JJEFLP C=CCNc1nc(NCCC)nc(N2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)[nH+]1 ZINC000013650740 562981287 /nfs/dbraw/zinc/98/12/87/562981287.db2.gz IVRJVVSUGFNDIK-UHFFFAOYSA-N 2 2 497.691 4.781 1 30 JJEFLP CC[NH+](CC)CC(=O)Nc1nc2cc(OC)c3sc(NC(=O)C[NH+](CC)CC)nc3c2s1 ZINC000027110102 563040680 /nfs/dbraw/zinc/04/06/80/563040680.db2.gz WFNTXAXKCTYVIR-UHFFFAOYSA-N 2 2 478.644 4.774 1 30 JJEFLP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+][C@H](c3ccccc3)c3ccc(F)cc3)CC2)n1 ZINC000013650725 562981475 /nfs/dbraw/zinc/98/14/75/562981475.db2.gz CGEOPXSKCYZBCZ-XMMPIXPASA-N 2 2 473.600 4.555 1 30 JJEFLP O=c1c2cc(Cl)ccc2[nH]c2c1C(=[NH+]CC[NH2+]CCO)C[C@H](c1ccc(Cl)cc1Cl)C2 ZINC000027086427 563039251 /nfs/dbraw/zinc/03/92/51/563039251.db2.gz BQRNZUQVTMBOGG-KWJSLSDFSA-N 2 2 478.807 4.589 1 30 JJEFLP C=CCNc1nc(N2CCC([NH2+]CC(c3ccccc3)c3ccccc3)CC2)nc(NCCC)[nH+]1 ZINC000013650731 562981482 /nfs/dbraw/zinc/98/14/82/562981482.db2.gz YRPRRETWNJUMDH-UHFFFAOYSA-N 2 2 471.653 4.682 1 30 JJEFLP C=CCNc1nc(NCCC)[nH+]c(N2CCC([NH2+]CC(c3ccccc3)c3ccccc3)CC2)n1 ZINC000013650731 562981483 /nfs/dbraw/zinc/98/14/83/562981483.db2.gz YRPRRETWNJUMDH-UHFFFAOYSA-N 2 2 471.653 4.682 1 30 JJEFLP C=CCNc1nc(NCCC)nc(N2CCC([NH2+]CC(c3ccccc3)c3ccccc3)CC2)[nH+]1 ZINC000013650731 562981484 /nfs/dbraw/zinc/98/14/84/562981484.db2.gz YRPRRETWNJUMDH-UHFFFAOYSA-N 2 2 471.653 4.682 1 30 JJEFLP CC[NH+](CC)CC(=O)Nc1nc2cc3nc(NC(=O)C[NH+]4CCCCC4)sc3cc2s1 ZINC000027109657 563040659 /nfs/dbraw/zinc/04/06/59/563040659.db2.gz JVWBZENYCYLQKH-UHFFFAOYSA-N 2 2 460.629 4.910 1 30 JJEFLP N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@@H]2Cc3ccccc3CN(Cc3ccccc3Cl)C2=O)cc1 ZINC000027873292 563052507 /nfs/dbraw/zinc/05/25/07/563052507.db2.gz QQBJGMOFEGWNEB-MUUNZHRXSA-N 2 2 496.014 4.700 1 30 JJEFLP N#Cc1ccc(Cn2c[nH+]cc2CN2CC[NH+](C3c4ccccc4CCc4ccccc43)CC2)cc1 ZINC000028951606 563087292 /nfs/dbraw/zinc/08/72/92/563087292.db2.gz HAGCLWRUHYMUTM-UHFFFAOYSA-N 2 2 473.624 4.809 1 30 JJEFLP Cc1[nH]c2ccc(C=CC(=O)NC3CCC(CC[N@@H+]4CCc5ccc(C#N)cc5CC4)CC3)cc2[nH+]1 ZINC000045193641 563176740 /nfs/dbraw/zinc/17/67/40/563176740.db2.gz HPYBNWLYXCWDPG-IZZDOVSWSA-N 2 2 481.644 4.922 1 30 JJEFLP Cc1[nH]c2ccc(C=CC(=O)NC3CCC(CC[N@H+]4CCc5ccc(C#N)cc5CC4)CC3)cc2[nH+]1 ZINC000045193641 563176741 /nfs/dbraw/zinc/17/67/41/563176741.db2.gz HPYBNWLYXCWDPG-IZZDOVSWSA-N 2 2 481.644 4.922 1 30 JJEFLP Cc1[nH]c2cc(C=CC(=O)NC3CCC(CC[N@@H+]4CCc5ccc(C#N)cc5CC4)CC3)ccc2[nH+]1 ZINC000045193641 563176742 /nfs/dbraw/zinc/17/67/42/563176742.db2.gz HPYBNWLYXCWDPG-IZZDOVSWSA-N 2 2 481.644 4.922 1 30 JJEFLP Cc1[nH]c2cc(C=CC(=O)NC3CCC(CC[N@H+]4CCc5ccc(C#N)cc5CC4)CC3)ccc2[nH+]1 ZINC000045193641 563176743 /nfs/dbraw/zinc/17/67/43/563176743.db2.gz HPYBNWLYXCWDPG-IZZDOVSWSA-N 2 2 481.644 4.922 1 30 JJEFLP N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@H]2Cc3ccccc3CN(Cc3cccc(Cl)c3)C2=O)cc1 ZINC000013589487 562978036 /nfs/dbraw/zinc/97/80/36/562978036.db2.gz WDYGFNPGSTZSNU-NDEPHWFRSA-N 2 2 496.014 4.700 1 30 JJEFLP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+]C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 ZINC000013650723 562981304 /nfs/dbraw/zinc/98/13/04/562981304.db2.gz FDIQDRZOZNRDHI-UHFFFAOYSA-N 2 2 491.590 4.694 1 30 JJEFLP CCOc1ccc(Cc2[nH+]c3cc(NC(=N)c4ccoc4)ccc3n2CC[NH+](CC)CC)cc1 ZINC000034875295 563117260 /nfs/dbraw/zinc/11/72/60/563117260.db2.gz RTUBIUSQURCFDE-UHFFFAOYSA-N 2 2 459.594 4.998 1 30 JJEFLP