smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[NH2+]C[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000003871640 291749701 /nfs/dbraw/zinc/74/97/01/291749701.db2.gz XYUFCXJZFZPEJD-XMSQKQJNSA-N -3 3 550.520 2.146 40 0 biogenic,in-vivo KEABHL COc1ccc(-n2c([O-])c(C(c3ccncc3)c3c(=O)[n-]c(=S)n(-c4ccc(OC)cc4)c3[O-])c(=O)[n-]c2=S)cc1 ZINC000006136617 552542436 /nfs/dbraw/zinc/54/24/36/552542436.db2.gz DLWNEXGLNHNXHX-FGZHOGPDSA-N -4 3 589.655 2.311 40 0 KEABHL COc1ccc(-n2c([O-])c(C(c3ccncc3)c3c(=O)[n-]c(=S)n(-c4ccc(OC)cc4)c3[O-])c(=O)[n-]c2=S)cc1 ZINC000006136618 552542451 /nfs/dbraw/zinc/54/24/51/552542451.db2.gz DLWNEXGLNHNXHX-FRIKZZABSA-N -4 3 589.655 2.311 40 0 KEABHL COc1ccc(-n2c([O-])c(C(c3ccncc3)c3c(=O)[n-]c(=S)n(-c4ccc(OC)cc4)c3[O-])c(=O)[n-]c2=S)cc1 ZINC000006136622 552542455 /nfs/dbraw/zinc/54/24/55/552542455.db2.gz DLWNEXGLNHNXHX-VXKWHMMOSA-N -4 3 589.655 2.311 40 0 KEABHL Cc1c([O-])ccc2c(C)c(CCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)NCC(=O)[O-])c(=O)oc12 ZINC000011865551 553346640 /nfs/dbraw/zinc/34/66/40/553346640.db2.gz FBADLCOYTSJECJ-OAQYLSRUSA-N -2 3 505.527 2.458 40 0 KEABHL O=C([O-])c1cccc(S(=O)(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[n-]3)C2)c1 ZINC000015907267 553540521 /nfs/dbraw/zinc/54/05/21/553540521.db2.gz SDVJAQMWWUJJRL-MRXNPFEDSA-N -2 3 512.523 2.381 40 0 KEABHL O=C([O-])c1cccc(S(=O)(=O)N2CCC[C@H](c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[n-]3)C2)c1 ZINC000015907269 553540691 /nfs/dbraw/zinc/54/06/91/553540691.db2.gz SDVJAQMWWUJJRL-INIZCTEOSA-N -2 3 512.523 2.381 40 0 KEABHL Nc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1Sc1nnnn1-c1ccccc1 ZINC000059662810 554420652 /nfs/dbraw/zinc/42/06/52/554420652.db2.gz RIIKROBCPYNKEX-IBGZPJMESA-N -2 3 523.556 2.481 40 0 KEABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1C(=O)N1CCOCC1 ZINC000060028293 554491990 /nfs/dbraw/zinc/49/19/90/554491990.db2.gz KBUWXRPKYKIGND-UHFFFAOYSA-N -2 3 532.600 2.164 40 0 KEABHL C[C@H]1O[C@H](c2ccc3c(c2[O-])C(=O)c2ccc(C[C@@](C)(O)CC(=O)[O-])c([O-])c2C3=O)C[C@H]2O[C@H]3CC(=O)[C@H](C)O[C@H]3O[C@H]12 ZINC000067910709 554536267 /nfs/dbraw/zinc/53/62/67/554536267.db2.gz LOVVVDDAKZKPHZ-OJHYTDOQSA-N -3 3 596.585 2.348 40 0 biogenic,in-vitro KEABHL CCOC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[N-]C(=O)C(F)(F)F)N[C@@H](CCc1ccccc1)C(=O)[O-] ZINC000095751823 553713266 /nfs/dbraw/zinc/71/32/66/553713266.db2.gz VYRMSBZJLSCWIF-UFYCRDLUSA-N -2 3 529.556 2.434 40 0 KEABHL Nc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1Sc1nnnn1-c1ccccc1 ZINC000100998497 554551504 /nfs/dbraw/zinc/55/15/04/554551504.db2.gz RIIKROBCPYNKEX-LJQANCHMSA-N -2 3 523.556 2.481 40 0 KEABHL CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](CCCC[N-]C(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000139343818 571453210 /nfs/dbraw/zinc/45/32/10/571453210.db2.gz WEPXGLCNGPXOQG-ZCNNSNEGSA-N -2 3 529.556 2.434 40 0 KEABHL Nc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]S(=O)(=O)c3ccc(NS(=O)(=O)c4ccc(N)cc4)cc3)cc2)cc1 ZINC000150407337 571480296 /nfs/dbraw/zinc/48/02/96/571480296.db2.gz UCZQZGRPYIJLQC-UHFFFAOYSA-N -2 3 637.743 2.120 40 0 KEABHL Nc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]S(=O)(=O)c3ccc([N-]S(=O)(=O)c4ccc(N)cc4)cc3)cc2)cc1 ZINC000150407337 571480294 /nfs/dbraw/zinc/48/02/94/571480294.db2.gz UCZQZGRPYIJLQC-UHFFFAOYSA-N -3 3 637.743 2.120 40 0 KEABHL COc1ccc(-n2c([O-])c(C(c3ccncc3)c3c(=O)[n-]c(=S)n(-c4ccc(OC)cc4)c3[O-])c(=O)[n-]c2=S)cc1 ZINC000248120265 572254084 /nfs/dbraw/zinc/25/40/84/572254084.db2.gz DLWNEXGLNHNXHX-DKUWSORSSA-N -4 3 589.655 2.311 40 0 KEABHL COc1c([C@@H](O)CC(C)C)ccc(Oc2c([O-])cc(C)cc2CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1C(=O)[O-] ZINC000253398206 291472484 /nfs/dbraw/zinc/47/24/84/291472484.db2.gz GSOMKADVURIZLA-IIOGJQHGSA-N -2 3 522.547 2.235 40 0 biogenic,in-vitro KEABHL COc1c([C@H](O)CC(C)C)ccc(Oc2c([O-])cc(C)cc2CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1C(=O)[O-] ZINC000253398208 291472464 /nfs/dbraw/zinc/47/24/64/291472464.db2.gz GSOMKADVURIZLA-XOEPBZCXSA-N -2 3 522.547 2.235 40 0 biogenic,in-vitro KEABHL CCCCC[NH+](C)CC[C@@](O)(P(=O)([O-])[O-])P(=O)([O-])O[P@@](=O)([O-])[C@](O)(CC[NH+](C)CCCCC)P(=O)([O-])[O-] ZINC000334163730 572154987 /nfs/dbraw/zinc/15/49/87/572154987.db2.gz SBEXXKSKGJXTRK-HDICACEKSA-N -4 3 620.447 2.046 40 0 KEABHL CCCCC[NH+](C)CC[C@@](O)(P(=O)([O-])[O-])P(=O)([O-])O[P@](=O)([O-])[C@](O)(CC[NH+](C)CCCCC)P(=O)([O-])[O-] ZINC000334163730 572154986 /nfs/dbraw/zinc/15/49/86/572154986.db2.gz SBEXXKSKGJXTRK-HDICACEKSA-N -4 3 620.447 2.046 40 0 KEABHL CCCCC[NH+](C)CC[C@@](O)(P(=O)([O-])[O-])P(=O)([O-])OP(=O)([O-])[C@](O)(CC[N@H+](C)CCCCC)P(=O)([O-])[O-] ZINC000334163730 572154982 /nfs/dbraw/zinc/15/49/82/572154982.db2.gz SBEXXKSKGJXTRK-HDICACEKSA-N -4 3 620.447 2.046 40 0 KEABHL CCCCC[NH+](C)CC[C@@](O)(P(=O)([O-])[O-])P(=O)([O-])OP(=O)([O-])[C@](O)(CC[N@@H+](C)CCCCC)P(=O)([O-])[O-] ZINC000334163730 572154980 /nfs/dbraw/zinc/15/49/80/572154980.db2.gz SBEXXKSKGJXTRK-HDICACEKSA-N -4 3 620.447 2.046 40 0 KEABHL CCCCC[NH+](C)CC[C@](O)(P(=O)([O-])[O-])P(=O)([O-])O[P@@](=O)([O-])[C@](O)(CC[NH+](C)CCCCC)P(=O)([O-])[O-] ZINC000334163731 572154835 /nfs/dbraw/zinc/15/48/35/572154835.db2.gz SBEXXKSKGJXTRK-ROUUACIJSA-N -4 3 620.447 2.046 40 0 KEABHL CCCCC[NH+](C)CC[C@](O)(P(=O)([O-])[O-])P(=O)([O-])O[P@](=O)([O-])[C@](O)(CC[NH+](C)CCCCC)P(=O)([O-])[O-] ZINC000334163731 572154832 /nfs/dbraw/zinc/15/48/32/572154832.db2.gz SBEXXKSKGJXTRK-ROUUACIJSA-N -4 3 620.447 2.046 40 0 KEABHL CCCCC[NH+](C)CC[C@](O)(P(=O)([O-])[O-])P(=O)([O-])OP(=O)([O-])[C@](O)(CC[N@H+](C)CCCCC)P(=O)([O-])[O-] ZINC000334163731 572154829 /nfs/dbraw/zinc/15/48/29/572154829.db2.gz SBEXXKSKGJXTRK-ROUUACIJSA-N -4 3 620.447 2.046 40 0 KEABHL CCCCC[NH+](C)CC[C@](O)(P(=O)([O-])[O-])P(=O)([O-])OP(=O)([O-])[C@](O)(CC[N@@H+](C)CCCCC)P(=O)([O-])[O-] ZINC000334163731 572154828 /nfs/dbraw/zinc/15/48/28/572154828.db2.gz SBEXXKSKGJXTRK-ROUUACIJSA-N -4 3 620.447 2.046 40 0 KEABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3[O-])c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000408821173 1066390741 /nfs/dbraw/zinc/39/07/41/1066390741.db2.gz DEDOGUCGUVJSQT-CLMIBMGISA-N -2 3 560.657 2.123 40 0 KEABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3[O-])c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000408821174 1066390696 /nfs/dbraw/zinc/39/06/96/1066390696.db2.gz DEDOGUCGUVJSQT-GHXDKIENSA-N -2 3 560.657 2.123 40 0 KEABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3[O-])c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000408821175 1066390576 /nfs/dbraw/zinc/39/05/76/1066390576.db2.gz DEDOGUCGUVJSQT-GPVLVGMZSA-N -2 3 560.657 2.123 40 0 KEABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3[O-])c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000408821176 1066390617 /nfs/dbraw/zinc/39/06/17/1066390617.db2.gz DEDOGUCGUVJSQT-OYEBBYOVSA-N -2 3 560.657 2.123 40 0 KEABHL CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[n-]c(=S)n(-c5ccc(C)c(C)c5)c4[O-])c(=O)n32)cc1OCC ZINC000408935207 1066392760 /nfs/dbraw/zinc/39/27/60/1066392760.db2.gz MZKMLWWTQLJHSN-DDMZSYEESA-N -2 3 634.736 2.448 40 0 KEABHL CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[n-]c(=S)n(-c5ccc(C)c(C)c5)c4[O-])c(=O)n32)cc1OCC ZINC000408935208 1066209387 /nfs/dbraw/zinc/20/93/87/1066209387.db2.gz MZKMLWWTQLJHSN-FMANFPIGSA-N -2 3 634.736 2.448 40 0 KEABHL CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[n-]c(=S)n(-c5ccc(C)c(C)c5)c4[O-])c(=O)n32)cc1OCC ZINC000408935209 1066209102 /nfs/dbraw/zinc/20/91/02/1066209102.db2.gz MZKMLWWTQLJHSN-GQOYRFDASA-N -2 3 634.736 2.448 40 0 KEABHL CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[n-]c(=S)n(-c5ccc(C)c(C)c5)c4[O-])c(=O)n32)cc1OCC ZINC000408935210 1066209065 /nfs/dbraw/zinc/20/90/65/1066209065.db2.gz MZKMLWWTQLJHSN-XLXZXCINSA-N -2 3 634.736 2.448 40 0 KEABHL CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[n-]c(=S)n(-c5ccc(Cl)cc5)c4[O-])c(=O)n32)cc1OCC ZINC000408938052 1066393965 /nfs/dbraw/zinc/39/39/65/1066393965.db2.gz ROVPMUDBVQLXFA-QQQSUWHHSA-N -2 3 641.127 2.485 40 0 KEABHL CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[n-]c(=S)n(-c5ccc(Cl)cc5)c4[O-])c(=O)n32)cc1OCC ZINC000408938058 1066393927 /nfs/dbraw/zinc/39/39/27/1066393927.db2.gz ROVPMUDBVQLXFA-WIBYSAQTSA-N -2 3 641.127 2.485 40 0 KEABHL CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[n-]c(=S)n(-c5ccc(Cl)cc5)c4[O-])c(=O)n32)cc1OCC ZINC000408938061 1066393681 /nfs/dbraw/zinc/39/36/81/1066393681.db2.gz ROVPMUDBVQLXFA-XJCUSZMCSA-N -2 3 641.127 2.485 40 0 KEABHL CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[n-]c(=S)n(-c5ccc(Cl)cc5)c4[O-])c(=O)n32)cc1OCC ZINC000408938067 1066394436 /nfs/dbraw/zinc/39/44/36/1066394436.db2.gz ROVPMUDBVQLXFA-XYDWAESLSA-N -2 3 641.127 2.485 40 0 KEABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(C)c(C)c4)c3[O-])c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409032014 1066211887 /nfs/dbraw/zinc/21/18/87/1066211887.db2.gz ILVOUGVXUTVZNL-FTNPTUMPSA-N -2 3 706.799 2.381 40 0 KEABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(C)c(C)c4)c3[O-])c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409032019 1066399417 /nfs/dbraw/zinc/39/94/17/1066399417.db2.gz ILVOUGVXUTVZNL-LWQASVJZSA-N -2 3 706.799 2.381 40 0 KEABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(C)c(C)c4)c3[O-])c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409032023 1066211557 /nfs/dbraw/zinc/21/15/57/1066211557.db2.gz ILVOUGVXUTVZNL-MXODWQRISA-N -2 3 706.799 2.381 40 0 KEABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(C)c(C)c4)c3[O-])c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409032025 1066399538 /nfs/dbraw/zinc/39/95/38/1066399538.db2.gz ILVOUGVXUTVZNL-VBNQSNJYSA-N -2 3 706.799 2.381 40 0 KEABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(Cl)cc4)c3[O-])c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409036198 1066398604 /nfs/dbraw/zinc/39/86/04/1066398604.db2.gz AMJPOQCHPWGNQY-DXLFBJKCSA-N -2 3 713.190 2.418 40 0 KEABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(Cl)cc4)c3[O-])c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409036199 1066398934 /nfs/dbraw/zinc/39/89/34/1066398934.db2.gz AMJPOQCHPWGNQY-KWMJENSOSA-N -2 3 713.190 2.418 40 0 KEABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(Cl)cc4)c3[O-])c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409036200 1066399026 /nfs/dbraw/zinc/39/90/26/1066399026.db2.gz AMJPOQCHPWGNQY-YIDDSYCDSA-N -2 3 713.190 2.418 40 0 KEABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccc(Cl)cc4)c3[O-])c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409036201 1066398713 /nfs/dbraw/zinc/39/87/13/1066398713.db2.gz AMJPOQCHPWGNQY-ZVWULFIESA-N -2 3 713.190 2.418 40 0 KEABHL O=C([N-][C@@H]1CS(=O)(=O)C[C@@H]1[N-]S(=O)(=O)c1cc(Br)ccc1Br)C(Cl)(Cl)Cl ZINC000575421027 1066352707 /nfs/dbraw/zinc/35/27/07/1066352707.db2.gz GFZQVUHIFVQXEC-BDAKNGLRSA-N -2 3 593.530 2.142 40 0 KEABHL O=C([N-][C@H]1CS(=O)(=O)C[C@H]1[N-]S(=O)(=O)c1cc(Br)ccc1Br)C(Cl)(Cl)Cl ZINC000575421029 1066353328 /nfs/dbraw/zinc/35/33/28/1066353328.db2.gz GFZQVUHIFVQXEC-DTWKUNHWSA-N -2 3 593.530 2.142 40 0 KEABHL O=C([N-][C@H]1CS(=O)(=O)C[C@@H]1[N-]S(=O)(=O)c1cc(Br)ccc1Br)C(Cl)(Cl)Cl ZINC000575421032 1066353015 /nfs/dbraw/zinc/35/30/15/1066353015.db2.gz GFZQVUHIFVQXEC-IUCAKERBSA-N -2 3 593.530 2.142 40 0 KEABHL O=C([N-][C@@H]1CS(=O)(=O)C[C@H]1[N-]S(=O)(=O)c1cc(Br)ccc1Br)C(Cl)(Cl)Cl ZINC000575421034 1066353165 /nfs/dbraw/zinc/35/31/65/1066353165.db2.gz GFZQVUHIFVQXEC-RKDXNWHRSA-N -2 3 593.530 2.142 40 0 KEABHL