smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc2ccc(CN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1 ZINC000002004188 562924397 /nfs/dbraw/zinc/92/43/97/562924397.db2.gz QHUBQNFYSLRYQG-KRWDZBQOSA-N -2 0 467.438 0.716 10 0 in-vitro JCAERL CN(Cc1cnc2nc(N)cc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000003608236 562927412 /nfs/dbraw/zinc/92/74/12/562927412.db2.gz UGWODJDIYOBPOW-HNNXBMFYSA-N -2 0 453.459 0.873 10 0 JCAERL Nc1nc(=O)c2c([nH]1)NC[C@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s1)S2 ZINC000003806987 194361536 /nfs/dbraw/zinc/36/15/36/194361536.db2.gz HHKAOUMVRGSKLS-UWVGGRQHSA-N -2 0 467.529 0.980 10 0 in-vitro JCAERL Nc1nc(=O)c(CCCNc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2F)c(N)[nH]1 ZINC000004650643 194393385 /nfs/dbraw/zinc/39/33/85/194393385.db2.gz FFHQYDNSOGJVFH-ZDUSSCGKSA-N -2 0 450.427 0.166 10 0 JCAERL Nc1nc(=O)c(CCCNc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(F)c2)c(N)[nH]1 ZINC000004770522 527553815 /nfs/dbraw/zinc/55/38/15/527553815.db2.gz AOYAXFYMQQHMIW-ZDUSSCGKSA-N -2 0 450.427 0.166 10 0 JCAERL C[C@@H](c1cnc2nc(N)nc(N)c2n1)N(C)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000004823024 562933793 /nfs/dbraw/zinc/93/37/93/562933793.db2.gz PDZWMZKEQIIYKL-GWCFXTLKSA-N -2 0 468.474 0.829 10 0 JCAERL C[C@H](c1cnc2nc(N)nc(N)c2n1)N(C)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000004823026 562933779 /nfs/dbraw/zinc/93/37/79/562933779.db2.gz PDZWMZKEQIIYKL-MFKMUULPSA-N -2 0 468.474 0.829 10 0 JCAERL Cc1cc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])sc1CC[C@@H]1CNc2[nH]c(N)nc(=O)c2C1 ZINC000004846117 562933799 /nfs/dbraw/zinc/93/37/99/562933799.db2.gz QXOPTIPQEVJERB-JQWIXIFHSA-N -2 0 463.516 0.987 10 0 investigational JCAERL Nc1nc(=O)c2c([nH]1)NC[C@H]1CN(c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)C(=O)N21 ZINC000005372709 562933892 /nfs/dbraw/zinc/93/38/92/562933892.db2.gz JSNFRYBHBVDHSG-NWDGAFQWSA-N -2 0 471.430 0.053 10 0 JCAERL Cc1c(CCO[P@@](=O)([O-])OP(=O)([O-])[O-])sc([C@@H](C)O)[n+]1Cc1cnc(C)nc1N ZINC000008219744 571691892 /nfs/dbraw/zinc/69/18/92/571691892.db2.gz RRUVJGASJONMDY-SECBINFHSA-O -2 0 469.373 0.895 10 0 endogenous,in-man JCAERL Cc1c(CCO[P@@](=O)([O-])OP(=O)([O-])[O-])sc([C@H](C)O)[n+]1Cc1cnc(C)nc1N ZINC000008219746 571691746 /nfs/dbraw/zinc/69/17/46/571691746.db2.gz RRUVJGASJONMDY-VIFPVBQESA-O -2 0 469.373 0.895 10 0 endogenous,in-man JCAERL Nc1ncnc2c1ncn2[C@@H]1CC[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1 ZINC000012501708 527576088 /nfs/dbraw/zinc/57/60/88/527576088.db2.gz OAKPWEUQDVLTCN-RQJHMYQMSA-N -4 0 475.184 0.429 10 0 in-vitro JCAERL Nc1nc2c(ncn2[C@H]2C=C[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])C2)c(=O)[nH]1 ZINC000013642563 555548140 /nfs/dbraw/zinc/54/81/40/555548140.db2.gz CQCAEOCIDCCJDQ-RQJHMYQMSA-N -4 0 487.195 0.162 10 0 in-vitro JCAERL CC(C)CC[C@@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C ZINC000027420951 563043728 /nfs/dbraw/zinc/04/37/28/563043728.db2.gz XJCCXORLWLMMLD-FSDCSDTHSA-N -2 0 459.540 0.109 10 0 JCAERL CC(C)CC[C@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C ZINC000027420956 563043732 /nfs/dbraw/zinc/04/37/32/563043732.db2.gz XJCCXORLWLMMLD-OTRWWLKZSA-N -2 0 459.540 0.109 10 0 JCAERL Nc1nc2ncc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1 ZINC000028260958 527562814 /nfs/dbraw/zinc/56/28/14/527562814.db2.gz MJHZEXKOLNBMAE-AWEZNQCLSA-N -2 0 454.443 0.518 10 0 JCAERL C[C@@H](Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)Cc1cnc2nc(N)[nH]c(=O)c2n1 ZINC000028262933 563059453 /nfs/dbraw/zinc/05/94/53/563059453.db2.gz WVWNHESCQDVDTC-NHYWBVRUSA-N -2 0 468.470 0.764 10 0 JCAERL C[C@H](Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)Cc1cnc2nc(N)[nH]c(=O)c2n1 ZINC000028262936 524687391 /nfs/dbraw/zinc/68/73/91/524687391.db2.gz WVWNHESCQDVDTC-ABAIWWIYSA-N -2 0 468.470 0.764 10 0 JCAERL CC(=O)OC[C@H]1O[C@@H](Oc2c(=O)c3c(O)cc([O-])cc3oc2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000031156160 569602440 /nfs/dbraw/zinc/60/24/40/569602440.db2.gz AKENCGNASJPQNR-LNNZMUSMSA-N -2 0 490.417 0.326 10 0 biogenic JCAERL CN(C[C@@H]1CNc2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000031350053 563107952 /nfs/dbraw/zinc/10/79/52/563107952.db2.gz GLSBTKIRCIEEJO-AAEUAGOBSA-N -2 0 458.479 0.031 10 0 JCAERL CN(C[C@H]1CNc2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000031350056 563107966 /nfs/dbraw/zinc/10/79/66/563107966.db2.gz GLSBTKIRCIEEJO-YPMHNXCESA-N -2 0 458.479 0.031 10 0 JCAERL C[C@@H](O)[C@H](C(=O)[O-])[C@H]1N=C(C(=O)[O-])[C@@H](S[C@@H]2C[NH2+][C@H](C(=O)Nc3cccc(C(=O)[O-])c3)C2)[C@@H]1C ZINC000077285282 569705359 /nfs/dbraw/zinc/70/53/59/569705359.db2.gz MLCVCXYVRPDWBV-POBVYMRXSA-N -2 0 493.538 0.781 10 0 in-vitro JCAERL C[C@@H](O)[C@H](C(=O)[O-])[C@H]1N=C(C(=O)[O-])[C@H](S[C@@H]2C[NH2+][C@H](C(=O)Nc3cccc(C(=O)[O-])c3)C2)[C@@H]1C ZINC000077285288 569705302 /nfs/dbraw/zinc/70/53/02/569705302.db2.gz MLCVCXYVRPDWBV-PGARLKQNSA-N -2 0 493.538 0.781 10 0 in-vitro JCAERL C[C@@H](O)[C@H](C(=O)[O-])[C@@H]1N=C(C(=O)[O-])[C@@H](S[C@@H]2C[NH2+][C@H](C(=O)Nc3cccc(C(=O)[O-])c3)C2)[C@@H]1C ZINC000077285292 525854654 /nfs/dbraw/zinc/85/46/54/525854654.db2.gz MLCVCXYVRPDWBV-QITWLZERSA-N -2 0 493.538 0.781 10 0 in-vitro JCAERL C[C@@H](O)[C@H](C(=O)[O-])[C@@H]1N=C(C(=O)[O-])[C@H](S[C@@H]2C[NH2+][C@H](C(=O)Nc3cccc(C(=O)[O-])c3)C2)[C@@H]1C ZINC000077285295 569705284 /nfs/dbraw/zinc/70/52/84/569705284.db2.gz MLCVCXYVRPDWBV-YDLCCJFLSA-N -2 0 493.538 0.781 10 0 in-vitro JCAERL COc1ccc(-c2coc3cc(O[C@H]4O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]4O)cc([O-])c3c2=O)cc1 ZINC000409444162 1068083064 /nfs/dbraw/zinc/08/30/64/1068083064.db2.gz KXYGEGYBMOCKNJ-JPVHLGFFSA-N -2 0 460.391 0.445 10 0 JCAERL COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]4O)cc([O-])c3c2=O)cc1 ZINC000409444163 1068082984 /nfs/dbraw/zinc/08/29/84/1068082984.db2.gz KXYGEGYBMOCKNJ-OUUKCGNVSA-N -2 0 460.391 0.445 10 0 JCAERL