smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)C(=O)c1cnc([C@H]2CCCC[N@@H+]2Cc2ccc(N3CCCC3)cc2)nc1C ZINC000019765541 556910336 /nfs/dbraw/zinc/91/03/36/556910336.db2.gz WNSQXDIPWFKOGH-XMMPIXPASA-N 1 1 435.616 4.594 40 10 IJCBMO CCN(CC)C(=O)c1cnc([C@H]2CCCC[N@H+]2Cc2ccc(N3CCCC3)cc2)nc1C ZINC000019765541 556910338 /nfs/dbraw/zinc/91/03/38/556910338.db2.gz WNSQXDIPWFKOGH-XMMPIXPASA-N 1 1 435.616 4.594 40 10 IJCBMO CCN(CC)c1ccc(CNC(=O)C2CC[NH+](Cc3ccc(Cl)cc3F)CC2)cc1 ZINC000225591173 557748667 /nfs/dbraw/zinc/74/86/67/557748667.db2.gz ISMZKWVOQKHYRF-UHFFFAOYSA-N 1 1 431.983 4.854 40 10 IJCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C)c2C)cc1 ZINC000222743194 557381992 /nfs/dbraw/zinc/38/19/92/557381992.db2.gz JNKRSKZYFGSYBH-RPWUZVMVSA-N 1 1 433.625 4.938 40 10 IJCBMO O=C(NCc1ccc(N2CCCCC2)cc1)C1CC[NH+](Cc2c(F)cccc2Cl)CC1 ZINC000044910687 556680635 /nfs/dbraw/zinc/68/06/35/556680635.db2.gz AXFYSTSSNLDJGE-UHFFFAOYSA-N 1 1 443.994 4.998 40 10 IJCBMO O=C(NCc1ccc(N2CCCCC2)cc1)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000044910579 556680766 /nfs/dbraw/zinc/68/07/66/556680766.db2.gz RODNXZYCSUILNA-JOCHJYFZSA-N 1 1 426.004 4.859 40 10 IJCBMO CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)Nc2ccccc2)cc1 ZINC000013139047 557299102 /nfs/dbraw/zinc/29/91/02/557299102.db2.gz JLTGEHTYNHUIRG-FXVJXKIMSA-N 1 1 435.612 4.840 40 10 IJCBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/SC(=O)N(CCOC)C3=O)c2C)cc1 ZINC000409136192 556969605 /nfs/dbraw/zinc/96/96/05/556969605.db2.gz RKJRMGHFLQYAES-RCCKNPSSSA-N 1 1 427.570 4.623 40 10 IJCBMO CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)Nc2ccccc2)cc1 ZINC000013139045 557299170 /nfs/dbraw/zinc/29/91/70/557299170.db2.gz JLTGEHTYNHUIRG-DOEKTCAHSA-N 1 1 435.612 4.840 40 10 IJCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3C)c2C)cc1 ZINC000222743325 557381864 /nfs/dbraw/zinc/38/18/64/557381864.db2.gz JNKRSKZYFGSYBH-ZEQRLZLVSA-N 1 1 433.625 4.938 40 10 IJCBMO O=C(NCc1ccc(N2CCCC2)cc1)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1 ZINC000225582214 557746784 /nfs/dbraw/zinc/74/67/84/557746784.db2.gz FNBSFBIGSGHPGG-UHFFFAOYSA-N 1 1 429.967 4.608 40 10 IJCBMO CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)NCc2ccccc2)cc1 ZINC000002409551 556092039 /nfs/dbraw/zinc/09/20/39/556092039.db2.gz KODLOXSWABVBCR-MYKRZTLLSA-N 1 1 449.639 4.517 40 10 IJCBMO CN(C)c1ccc(C[N@H+]2Cc3ccccc3C3(CCN(C(=O)c4ccco4)CC3)C2)cc1 ZINC000096242531 557186592 /nfs/dbraw/zinc/18/65/92/557186592.db2.gz DAOJPHATRBOYJM-UHFFFAOYSA-N 1 1 429.564 4.535 40 10 IJCBMO CCN(CC)C(=O)c1cnc([C@@H]2CCCC[N@@H+]2Cc2ccc(N3CCCC3)cc2)nc1C ZINC000019765539 556910183 /nfs/dbraw/zinc/91/01/83/556910183.db2.gz WNSQXDIPWFKOGH-DEOSSOPVSA-N 1 1 435.616 4.594 40 10 IJCBMO CCN(CC)C(=O)c1cnc([C@@H]2CCCC[N@H+]2Cc2ccc(N3CCCC3)cc2)nc1C ZINC000019765539 556910185 /nfs/dbraw/zinc/91/01/85/556910185.db2.gz WNSQXDIPWFKOGH-DEOSSOPVSA-N 1 1 435.616 4.594 40 10 IJCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C)c2C)cc1 ZINC000222743153 557381826 /nfs/dbraw/zinc/38/18/26/557381826.db2.gz JNKRSKZYFGSYBH-DNQXCXABSA-N 1 1 433.625 4.938 40 10 IJCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C)c2C)cc1 ZINC000222743266 557381960 /nfs/dbraw/zinc/38/19/60/557381960.db2.gz JNKRSKZYFGSYBH-BJKOFHAPSA-N 1 1 433.625 4.938 40 10 IJCBMO CCN(CC)C(=O)c1cnc([C@@H]2CCCC[N@@H+]2Cc2ccc(N3CCCC3)cc2C)nc1C ZINC000019765513 569238825 /nfs/dbraw/zinc/23/88/25/569238825.db2.gz IFIQBSNORKLMSW-VWLOTQADSA-N 1 1 449.643 4.903 40 10 IJCBMO CCN(CC)C(=O)c1cnc([C@@H]2CCCC[N@H+]2Cc2ccc(N3CCCC3)cc2C)nc1C ZINC000019765513 569238826 /nfs/dbraw/zinc/23/88/26/569238826.db2.gz IFIQBSNORKLMSW-VWLOTQADSA-N 1 1 449.643 4.903 40 10 IJCBMO CCN(CC)c1ccc(CNC(=O)C2CC[NH+](Cc3c(F)cccc3Cl)CC2)cc1 ZINC000224563757 557624042 /nfs/dbraw/zinc/62/40/42/557624042.db2.gz BVAMEKXODUWNPU-UHFFFAOYSA-N 1 1 431.983 4.854 40 10 IJCBMO CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)NCc2ccccc2)cc1 ZINC000009193248 569294227 /nfs/dbraw/zinc/29/42/27/569294227.db2.gz KODLOXSWABVBCR-PKXQUSJVSA-N 1 1 449.639 4.517 40 10 IJCBMO O=C(NCc1ccc(N2CCCCC2)cc1)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1 ZINC000225582154 557746746 /nfs/dbraw/zinc/74/67/46/557746746.db2.gz TVVYENLAYNUCLW-UHFFFAOYSA-N 1 1 443.994 4.998 40 10 IJCBMO O=c1c(/C=C/c2ccc(Cl)cc2)ccc2n1C[C@H]1C[C@@H]2C[N@@H+](Cc2ccccc2O)C1 ZINC000004237345 291393606 /nfs/dbraw/zinc/39/36/06/291393606.db2.gz OCRLTGKMKFAJJW-UDMIBOSNSA-N 1 1 432.951 4.997 40 10 biogenic,in-vitro IJCBMO CCN(CC)C(=O)c1cnc([C@H]2CCCC[N@@H+]2Cc2ccc(N3CCCC3)cc2C)nc1C ZINC000019765514 569238798 /nfs/dbraw/zinc/23/87/98/569238798.db2.gz IFIQBSNORKLMSW-RUZDIDTESA-N 1 1 449.643 4.903 40 10 IJCBMO CCN(CC)C(=O)c1cnc([C@H]2CCCC[N@H+]2Cc2ccc(N3CCCC3)cc2C)nc1C ZINC000019765514 569238799 /nfs/dbraw/zinc/23/87/99/569238799.db2.gz IFIQBSNORKLMSW-RUZDIDTESA-N 1 1 449.643 4.903 40 10 IJCBMO CC[NH+](CC)c1ccc(NC2=NC(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)S2)cc1 ZINC000008821184 556221895 /nfs/dbraw/zinc/22/18/95/556221895.db2.gz QOGAEJZZTUMFGI-ZHZULCJRSA-N 1 1 441.553 4.641 40 10 IJCBMO CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccccc2)cc1 ZINC000002199309 556056866 /nfs/dbraw/zinc/05/68/66/556056866.db2.gz JLTGEHTYNHUIRG-URORMMCBSA-N 1 1 435.612 4.840 40 10 IJCBMO O=C(NCc1ccc(N2CCCCC2)cc1)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000044910576 556680625 /nfs/dbraw/zinc/68/06/25/556680625.db2.gz RODNXZYCSUILNA-QFIPXVFZSA-N 1 1 426.004 4.859 40 10 IJCBMO CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccccc2)cc1 ZINC000005157034 557074647 /nfs/dbraw/zinc/07/46/47/557074647.db2.gz JLTGEHTYNHUIRG-STXQHDJLSA-N 1 1 435.612 4.840 40 10 IJCBMO O=C(NCc1ccc(N2CCCC2)cc1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000013674123 556553529 /nfs/dbraw/zinc/55/35/29/556553529.db2.gz ZPSKQSYYBAFNMX-UHFFFAOYSA-N 1 1 425.576 4.775 40 10 IJCBMO COc1ccc(N2CC[C@@H](O)[C@H]([C@H](Nc3ccc(-n4cc[nH+]c4C)cc3)C(C)C)C2)cc1 ZINC000257290844 568707154 /nfs/dbraw/zinc/70/71/54/568707154.db2.gz QEPALAOCIVNKDF-TWJOJJKGSA-N 1 1 434.584 4.513 40 10 IJCBMO