smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccccc1O ZINC000261365536 569315922 /nfs/dbraw/zinc/31/59/22/569315922.db2.gz SZKKYTRLDWWYJV-JOCHJYFZSA-O 1 2 437.545 4.038 40 10 IICBLO COc1ccc(N2CCN(c3ncc(-c4[nH]cc[nH+]4)c(-c4ccc(F)cc4)n3)CC2)cc1 ZINC000057761933 557261804 /nfs/dbraw/zinc/26/18/04/557261804.db2.gz LCTQSFCVGKTXDT-UHFFFAOYSA-N 1 2 430.487 4.008 40 10 IICBLO CCCC1=NN(c2ccc(OC)cc2)C(=O)C1=C(C)NCCSCc1[nH]c[nH+]c1C ZINC000103918652 557140399 /nfs/dbraw/zinc/14/03/99/557140399.db2.gz KVNRSXBWOWQXHQ-PGMHBOJBSA-N 1 2 427.574 4.026 40 10 IICBLO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(C4CCCC4)C3=O)c2C)cc1 ZINC000408692735 556096175 /nfs/dbraw/zinc/09/61/75/556096175.db2.gz UAANUVDSGWJDOY-XQNSMLJCSA-N 1 2 448.567 4.345 40 10 IICBLO Cc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409016092 556921154 /nfs/dbraw/zinc/92/11/54/556921154.db2.gz SGPBWSZPDSMFOL-OEAKJJBVSA-N 1 2 432.499 4.392 40 10 IICBLO Cc1ccc(C)c(N2CC[NH+]([C@@H](c3nnnn3C(C)(C)C)c3ccc(N(C)C)cc3)CC2)c1 ZINC000020139412 557515546 /nfs/dbraw/zinc/51/55/46/557515546.db2.gz ZGPHDOQIXONQSM-XMMPIXPASA-N 1 2 447.631 4.023 40 10 IICBLO Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000409242705 557032609 /nfs/dbraw/zinc/03/26/09/557032609.db2.gz XTLZLELGAUYDFH-LDADJPATSA-N 1 2 434.883 4.117 40 10 IICBLO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C\c1ccccc1Br ZINC000013547692 556514125 /nfs/dbraw/zinc/51/41/25/556514125.db2.gz OXIVEDWVKDHTBU-RGEXLXHISA-N 1 2 442.382 4.237 40 10 IICBLO Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408743234 556214985 /nfs/dbraw/zinc/21/49/85/556214985.db2.gz ZREQUEFXFQXHHH-HZHRSRAPSA-N 1 2 442.519 4.135 40 10 IICBLO Cc1c(Cl)cccc1N1C(=O)NC(=O)C(=Cc2cccn2-c2ccc([NH+](C)C)cc2)C1=O ZINC000409234119 557025325 /nfs/dbraw/zinc/02/53/25/557025325.db2.gz ZAUUXJANVUVYPM-XMHGGMMESA-N 1 2 448.910 4.172 40 10 IICBLO Cc1cc(/C=C2\C(=O)N(C)C(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000059138723 557816305 /nfs/dbraw/zinc/81/63/05/557816305.db2.gz CMAIEGPUIKMPDX-XQNSMLJCSA-N 1 2 442.519 4.169 40 10 IICBLO CN(C)c1ccc(CN2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc(Cl)cc3)no2)cc1 ZINC000012490047 522185680 /nfs/dbraw/zinc/18/56/80/522185680.db2.gz CTWMMFHPMGULKQ-NRFANRHFSA-N 1 2 434.931 4.479 40 10 biogenic,in-vitro IICBLO Cc1cc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000003659394 555944791 /nfs/dbraw/zinc/94/47/91/555944791.db2.gz UARIJRRZOBTIAI-UCQKPKSFSA-N 1 2 432.499 4.392 40 10 IICBLO COCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000223012275 557415248 /nfs/dbraw/zinc/41/52/48/557415248.db2.gz KZUTXKCUUZJZHE-DNQXCXABSA-N 1 2 449.624 4.174 40 10 IICBLO Cc1cccc(N2CC[NH+]([C@H](c3nnnn3C(C)(C)C)c3ccc(N(C)C)cc3)CC2)c1C ZINC000020139411 557515477 /nfs/dbraw/zinc/51/54/77/557515477.db2.gz COQSIURXWDMGHC-DEOSSOPVSA-N 1 2 447.631 4.023 40 10 IICBLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccccc1O ZINC000261365537 568733829 /nfs/dbraw/zinc/73/38/29/568733829.db2.gz SZKKYTRLDWWYJV-QFIPXVFZSA-O 1 2 437.545 4.038 40 10 IICBLO Cc1ccc(N2C(=O)NC(=O)C(=CNc3c4ccccc4[nH+]c4ccccc43)C2=O)cc1C ZINC000408537090 555768301 /nfs/dbraw/zinc/76/83/01/555768301.db2.gz ZCGQPCQMDUIFMF-XSFVSMFZSA-N 1 2 436.471 4.006 40 10 IICBLO CC(C)c1cc(C(=O)N2CCC[C@@]23CCC[N@@H+](c2ccc(Cn4cncn4)cc2)CC3)no1 ZINC000585100804 557035975 /nfs/dbraw/zinc/03/59/75/557035975.db2.gz XFRXSLGHMOQPAV-RUZDIDTESA-N 1 2 448.571 4.103 40 10 IICBLO CC(C)c1cc(C(=O)N2CCC[C@@]23CCC[N@H+](c2ccc(Cn4cncn4)cc2)CC3)no1 ZINC000585100804 557035981 /nfs/dbraw/zinc/03/59/81/557035981.db2.gz XFRXSLGHMOQPAV-RUZDIDTESA-N 1 2 448.571 4.103 40 10 IICBLO CC(NCCSCc1[nH]c[nH+]c1C)=C1C(=O)N(c2ccc(F)cc2)N=C1c1ccccc1 ZINC000112294302 557239701 /nfs/dbraw/zinc/23/97/01/557239701.db2.gz KIHIZGBIOGSSQE-XLNRJJMWSA-N 1 2 449.555 4.405 40 10 IICBLO CC(NCCSCc1[nH]c[nH+]c1C)=C1C(=O)N(c2ccccc2)N=C1c1ccccc1 ZINC000102661102 557304885 /nfs/dbraw/zinc/30/48/85/557304885.db2.gz IGZPPYRJOGIPII-RELWKKBWSA-N 1 2 431.565 4.266 40 10 IICBLO Cc1ccc(C)c(N2CC[NH+]([C@H](c3nnnn3C(C)(C)C)c3ccc(N(C)C)cc3)CC2)c1 ZINC000020139415 557515708 /nfs/dbraw/zinc/51/57/08/557515708.db2.gz ZGPHDOQIXONQSM-DEOSSOPVSA-N 1 2 447.631 4.023 40 10 IICBLO CC(C)c1cc(C(=O)N2CCC[C@]23CCC[N@@H+](c2ccc(Cn4cncn4)cc2)CC3)no1 ZINC000585100805 557036046 /nfs/dbraw/zinc/03/60/46/557036046.db2.gz XFRXSLGHMOQPAV-VWLOTQADSA-N 1 2 448.571 4.103 40 10 IICBLO CC(C)c1cc(C(=O)N2CCC[C@]23CCC[N@H+](c2ccc(Cn4cncn4)cc2)CC3)no1 ZINC000585100805 557036050 /nfs/dbraw/zinc/03/60/50/557036050.db2.gz XFRXSLGHMOQPAV-VWLOTQADSA-N 1 2 448.571 4.103 40 10 IICBLO COCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000223012215 557415308 /nfs/dbraw/zinc/41/53/08/557415308.db2.gz KZUTXKCUUZJZHE-BJKOFHAPSA-N 1 2 449.624 4.174 40 10 IICBLO O=C(C(=O)c1ccc(C[NH+]2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1)c1ccccc1 ZINC000022065582 527667137 /nfs/dbraw/zinc/66/71/37/527667137.db2.gz TUKMJZRJDWDVNZ-UHFFFAOYSA-N 1 2 439.515 4.232 40 10 in-vitro IICBLO COCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000223012147 557415302 /nfs/dbraw/zinc/41/53/02/557415302.db2.gz KZUTXKCUUZJZHE-RPWUZVMVSA-N 1 2 449.624 4.174 40 10 IICBLO Cc1cccc(N2CC[NH+]([C@@H](c3nnnn3C(C)(C)C)c3ccc(N(C)C)cc3)CC2)c1C ZINC000020139408 557515400 /nfs/dbraw/zinc/51/54/00/557515400.db2.gz COQSIURXWDMGHC-XMMPIXPASA-N 1 2 447.631 4.023 40 10 IICBLO COCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000223012083 557415345 /nfs/dbraw/zinc/41/53/45/557415345.db2.gz KZUTXKCUUZJZHE-ZEQRLZLVSA-N 1 2 449.624 4.174 40 10 IICBLO Cc1nc([C@H]2CCCC[N@@H+]2Cc2ccc(N3CCCCC3)cc2F)ncc1C(=O)N(C)C ZINC000019765576 556910258 /nfs/dbraw/zinc/91/02/58/556910258.db2.gz DJARBEMGTRKKJA-HSZRJFAPSA-N 1 2 439.579 4.343 40 10 IICBLO Cc1nc([C@H]2CCCC[N@H+]2Cc2ccc(N3CCCCC3)cc2F)ncc1C(=O)N(C)C ZINC000019765576 556910262 /nfs/dbraw/zinc/91/02/62/556910262.db2.gz DJARBEMGTRKKJA-HSZRJFAPSA-N 1 2 439.579 4.343 40 10 IICBLO Cc1nc([C@@H]2CCCC[N@@H+]2Cc2ccc(N3CCCCC3)cc2F)ncc1C(=O)N(C)C ZINC000019765575 556910376 /nfs/dbraw/zinc/91/03/76/556910376.db2.gz DJARBEMGTRKKJA-QHCPKHFHSA-N 1 2 439.579 4.343 40 10 IICBLO Cc1nc([C@@H]2CCCC[N@H+]2Cc2ccc(N3CCCCC3)cc2F)ncc1C(=O)N(C)C ZINC000019765575 556910379 /nfs/dbraw/zinc/91/03/79/556910379.db2.gz DJARBEMGTRKKJA-QHCPKHFHSA-N 1 2 439.579 4.343 40 10 IICBLO