smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2nc(N=Nc3c([O-])[nH]c(=O)[nH]c3=O)n(Cc3cccc4ccccc43)c2c(=O)n(C)c1=O ZINC000002520868 194162130 /nfs/dbraw/zinc/16/21/30/194162130.db2.gz UEABLHMLTZBUCF-UHFFFAOYSA-N -1 0 474.437 -0.231 50 30 JBEARM CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21 ZINC000003830417 194361923 /nfs/dbraw/zinc/36/19/23/194361923.db2.gz SNBUBQHDYVFSQF-HIFRSBDPSA-N -1 0 471.546 -0.728 50 30 world JBEARM CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 ZINC000003830437 194361864 /nfs/dbraw/zinc/36/18/64/194361864.db2.gz GPRBEKHLDVQUJE-VINNURBNSA-N -1 0 455.474 -0.623 50 30 in-man JBEARM CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]12)c1csc(N)n1 ZINC000003830438 194361939 /nfs/dbraw/zinc/36/19/39/194361939.db2.gz GPRBEKHLDVQUJE-UKZDUDTDSA-N -1 0 455.474 -0.623 50 30 JBEARM CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 ZINC000003830439 194361842 /nfs/dbraw/zinc/36/18/42/194361842.db2.gz GPRBEKHLDVQUJE-SGCUGGORSA-N -1 0 455.474 -0.623 50 30 JBEARM CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]12)c1csc(N)n1 ZINC000003830440 194361831 /nfs/dbraw/zinc/36/18/31/194361831.db2.gz GPRBEKHLDVQUJE-ZLWRGHKMSA-N -1 0 455.474 -0.623 50 30 JBEARM CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)[O-])C(C)C ZINC000003874356 519698882 /nfs/dbraw/zinc/69/88/82/519698882.db2.gz LPIARALSGDVZEP-RPXPFHRZSA-N -1 0 492.529 -0.757 50 30 JBEARM CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C)C(=O)N[C@H](C=O)CC(=O)[O-])C(C)C ZINC000003874358 519699171 /nfs/dbraw/zinc/69/91/71/519699171.db2.gz LPIARALSGDVZEP-QFOFGFTFSA-N -1 0 492.529 -0.757 50 30 JBEARM CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)[O-])C(C)C ZINC000003915255 194366717 /nfs/dbraw/zinc/36/67/17/194366717.db2.gz LPIARALSGDVZEP-SJVNDZIOSA-N -1 0 492.529 -0.757 50 30 in-vivo JBEARM CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)c1 ZINC000004066582 194374493 /nfs/dbraw/zinc/37/44/93/194374493.db2.gz WTQSSTPOJHIDCX-HEIHRAOQSA-N -1 0 454.486 -0.018 50 30 JBEARM CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]12)c1csc(N)c1 ZINC000004066584 194374613 /nfs/dbraw/zinc/37/46/13/194374613.db2.gz WTQSSTPOJHIDCX-MBTJONQTSA-N -1 0 454.486 -0.018 50 30 JBEARM CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)c1 ZINC000004066585 194374496 /nfs/dbraw/zinc/37/44/96/194374496.db2.gz WTQSSTPOJHIDCX-JVIZCVELSA-N -1 0 454.486 -0.018 50 30 JBEARM CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]12)c1csc(N)c1 ZINC000004066587 194374628 /nfs/dbraw/zinc/37/46/28/194374628.db2.gz WTQSSTPOJHIDCX-WRBBUSGCSA-N -1 0 454.486 -0.018 50 30 JBEARM CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 ZINC000004468780 522737833 /nfs/dbraw/zinc/73/78/33/522737833.db2.gz GPRBEKHLDVQUJE-QSWIMTSFSA-N -1 0 455.474 -0.623 50 30 biogenic,fda JBEARM CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]12)c1csc(N)n1 ZINC000004517167 194391161 /nfs/dbraw/zinc/39/11/61/194391161.db2.gz GPRBEKHLDVQUJE-CPAGPLPBSA-N -1 0 455.474 -0.623 50 30 biogenic JBEARM CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]12)c1csc(N)n1 ZINC000005223872 554487631 /nfs/dbraw/zinc/48/76/31/554487631.db2.gz GPRBEKHLDVQUJE-IHRZXMQVSA-N -1 0 455.474 -0.623 50 30 biogenic,in-vitro JBEARM CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 ZINC000005223879 194404172 /nfs/dbraw/zinc/40/41/72/194404172.db2.gz GPRBEKHLDVQUJE-WVIRHPHLSA-N -1 0 455.474 -0.623 50 30 biogenic JBEARM CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1cnc(N)s1 ZINC000008739991 522736216 /nfs/dbraw/zinc/73/62/16/522736216.db2.gz AMPQLDISGJURTP-QSWIMTSFSA-N -1 0 455.474 -0.623 50 30 biogenic JBEARM Cn1c2nc(N=Nc3c([O-])[nH]c(=O)[nH]c3=O)n(Cc3cccc4ccccc43)c2c(=O)[nH]c1=O ZINC000009244058 527123504 /nfs/dbraw/zinc/12/35/04/527123504.db2.gz RQRRZVIIBPPGAV-UHFFFAOYSA-N -1 0 460.410 -0.241 50 30 JBEARM Cn1c2nc(N=Nc3c([O-])n(C)c(=O)n(C)c3=O)n(CCCOc3ccccc3)c2c(=O)[nH]c1=O ZINC000009849193 527123281 /nfs/dbraw/zinc/12/32/81/527123281.db2.gz XNNQRBHIBGCTDP-UHFFFAOYSA-N -1 0 482.457 -0.289 50 30 JBEARM COc1ccc(CCn2c(N=Nc3c([O-])n(C)c(=O)n(C)c3=O)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000009849197 523986004 /nfs/dbraw/zinc/98/60/04/523986004.db2.gz DBWOTYCRRCLFOO-UHFFFAOYSA-N -1 0 482.457 -0.507 50 30 JBEARM Cn1c(N=Nc2c([O-])n(C)c(=O)n(C)c2=O)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C ZINC000009849204 527076016 /nfs/dbraw/zinc/07/60/16/527076016.db2.gz BHLNQYVWCNNTIL-UHFFFAOYSA-N -1 0 452.431 -0.700 50 30 JBEARM Cn1c2nc(N=Nc3c([O-])n(C)c(=O)n(C)c3=O)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000009849205 527123037 /nfs/dbraw/zinc/12/30/37/527123037.db2.gz BPFSJUOZJRTKHE-UHFFFAOYSA-N -1 0 452.431 -0.700 50 30 JBEARM Cn1c(N=Nc2c([O-])[nH]c(=O)[nH]c2=O)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C ZINC000010272109 527076512 /nfs/dbraw/zinc/07/65/12/527076512.db2.gz JRBWHZHSXANRKE-UHFFFAOYSA-N -1 0 458.822 -0.731 50 30 JBEARM Cn1c(N=Nc2c([O-])n(C)c(=O)n(C)c2=O)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C ZINC000010272110 527074639 /nfs/dbraw/zinc/07/46/39/527074639.db2.gz OEIMDZWPSYDEJF-UHFFFAOYSA-N -1 0 486.876 -0.046 50 30 JBEARM C[C@@]1(O)c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21 ZINC000013736610 555606104 /nfs/dbraw/zinc/60/61/04/555606104.db2.gz JZXUOYAWEUAJQT-VKKJJJSGSA-O -1 0 459.475 -0.070 50 30 JBEARM COc1c([C@](O)(C=O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-])cc(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000021992923 521882580 /nfs/dbraw/zinc/88/25/80/521882580.db2.gz OBVZFHXNNMIIRJ-HBCLNWRISA-N -1 0 460.391 -0.272 50 30 JBEARM CN(C)c1cc(N)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000022016970 522122150 /nfs/dbraw/zinc/12/21/50/522122150.db2.gz LRNDAPDRSWLZSE-IRDJJEOVSA-N -1 0 472.498 -0.231 50 30 JBEARM C=C1c2cccc(O)c2C(=O)[C@]2(F)C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12 ZINC000071769469 569697667 /nfs/dbraw/zinc/69/76/67/569697667.db2.gz WDVAYRKSRAEARQ-QXWMMVLTSA-N -1 0 460.414 -0.973 50 30 JBEARM C=C1c2cccc(O)c2C(=O)[C@]2(F)C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]12 ZINC000071769470 569697719 /nfs/dbraw/zinc/69/77/19/569697719.db2.gz WDVAYRKSRAEARQ-SLWGUWPJSA-N -1 0 460.414 -0.973 50 30 JBEARM C=C1c2cccc(O)c2C(=O)[C@@]2(F)C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12 ZINC000071769471 569697650 /nfs/dbraw/zinc/69/76/50/569697650.db2.gz WDVAYRKSRAEARQ-FSVUJOFVSA-N -1 0 460.414 -0.973 50 30 JBEARM C=C1c2cccc(O)c2C(=O)[C@@]2(F)C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]12 ZINC000071769472 569697704 /nfs/dbraw/zinc/69/77/04/569697704.db2.gz WDVAYRKSRAEARQ-MVYQRWRFSA-N -1 0 460.414 -0.973 50 30 JBEARM C[C@H]1c2ccc(N)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]21 ZINC000095616382 569728260 /nfs/dbraw/zinc/72/82/60/569728260.db2.gz USMLMJGLDDOVEI-LFJSWFSZSA-N -1 0 459.455 -0.765 50 30 JBEARM C[C@H]1c2ccc(N)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]21 ZINC000095616383 569728196 /nfs/dbraw/zinc/72/81/96/569728196.db2.gz USMLMJGLDDOVEI-QOULFKOMSA-N -1 0 459.455 -0.765 50 30 JBEARM C[C@H]1c2ccc(N)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21 ZINC000095616384 569728251 /nfs/dbraw/zinc/72/82/51/569728251.db2.gz USMLMJGLDDOVEI-PLYBKPSTSA-N -1 0 459.455 -0.765 50 30 JBEARM C[C@H]1c2ccc(N)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]21 ZINC000095616385 569728236 /nfs/dbraw/zinc/72/82/36/569728236.db2.gz USMLMJGLDDOVEI-HQBWBSHNSA-N -1 0 459.455 -0.765 50 30 JBEARM CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C)C(=O)N[C@@H](C=O)CC(=O)[O-])C(C)C ZINC000215875021 569877732 /nfs/dbraw/zinc/87/77/32/569877732.db2.gz LPIARALSGDVZEP-WGYMDGOUSA-N -1 0 492.529 -0.757 50 30 JBEARM CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C=O)CC(=O)[O-])C(C)C ZINC000215875066 569877727 /nfs/dbraw/zinc/87/77/27/569877727.db2.gz LPIARALSGDVZEP-ULPLZVRXSA-N -1 0 492.529 -0.757 50 30 JBEARM