smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(C(=O)N2CCC[C@H]2c2[nH]ncc2S(C)(=O)=O)cn1 ZINC000072388648 191148392 /nfs/dbraw/zinc/14/83/92/191148392.db2.gz BJLQOFPKBKYQNY-JTQLQIEISA-N 0 2 323.378 0.524 40 0 DCABLN O=C(NC(=O)c1cccc(F)c1)O[C@H]1CCS(=O)(=O)C1 ZINC000003622217 181042027 /nfs/dbraw/zinc/04/20/27/181042027.db2.gz XQTAJEKVRWYHMX-JTQLQIEISA-N 0 2 301.295 0.879 40 0 DCABLN Cn1ccnc1C[N@@H+]1C[C@@H](O)[C@H](Oc2cccc(C(=O)[O-])c2)C1 ZINC000257290927 203017122 /nfs/dbraw/zinc/01/71/22/203017122.db2.gz QEXZYCFUTJNISB-ZIAGYGMSSA-N 0 2 317.345 0.742 40 0 DCABLN Cn1ccnc1C[N@H+]1C[C@@H](O)[C@H](Oc2cccc(C(=O)[O-])c2)C1 ZINC000257290927 203017126 /nfs/dbraw/zinc/01/71/26/203017126.db2.gz QEXZYCFUTJNISB-ZIAGYGMSSA-N 0 2 317.345 0.742 40 0 DCABLN CS(=O)(=O)c1cn[nH]c1[C@H]1CCN(C(=O)c2cnccn2)C1 ZINC000257320255 203044748 /nfs/dbraw/zinc/04/47/48/203044748.db2.gz VVYGLUBAIFCPNO-VIFPVBQESA-N 0 2 321.362 0.233 40 0 DCABLN Cc1nonc1C(=O)N1CCC[C@H]1c1nc(C)c(F)c(=O)[nH]1 ZINC000019579362 182131246 /nfs/dbraw/zinc/13/12/46/182131246.db2.gz MIZRPQWAHYIGEH-QMMMGPOBSA-N 0 2 307.285 0.886 40 0 DCABLN Cc1nn(C)cc1S(=O)(=O)Nc1ccc2c(c1)oc(=O)n2C ZINC000012117103 395687047 /nfs/dbraw/zinc/68/70/47/395687047.db2.gz DZDDMGMOQQPGFU-UHFFFAOYSA-N 0 2 322.346 0.974 40 0 DCABLN O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1cccc2c(=O)[nH][nH]c(=O)c21 ZINC000100930674 415593927 /nfs/dbraw/zinc/59/39/27/415593927.db2.gz HFUILVOGPWDOOM-IUCAKERBSA-N 0 2 311.297 0.672 40 0 DCABLN Cn1cc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cn1 ZINC000012117087 395687142 /nfs/dbraw/zinc/68/71/42/395687142.db2.gz FMQMHYHVAUREJF-UHFFFAOYSA-N 0 2 308.319 0.552 40 0 DCABLN COC(=O)C[C@H]1C(=O)NC(=O)c2ccc(Br)n21 ZINC000575410908 417533321 /nfs/dbraw/zinc/53/33/21/417533321.db2.gz QZJVDEOLQNEQRG-LURJTMIESA-N 0 2 301.096 0.625 40 0 DCABLN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000013787871 304094910 /nfs/dbraw/zinc/09/49/10/304094910.db2.gz MMZUYMRACDCOMP-HINXJTCJSA-N 0 2 301.302 0.213 40 0 DCABLN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000013787871 304094912 /nfs/dbraw/zinc/09/49/12/304094912.db2.gz MMZUYMRACDCOMP-HINXJTCJSA-N 0 2 301.302 0.213 40 0 DCABLN Cn1cccc1C(=O)N1CC[C@H](c2[nH]ncc2S(C)(=O)=O)C1 ZINC000257339025 203060709 /nfs/dbraw/zinc/06/07/09/203060709.db2.gz YZWXQKPMLIWYFP-JTQLQIEISA-N 0 2 322.390 0.781 40 0 DCABLN NC(=O)CC[C@@H]1C(=O)N=C(N)N1C(=O)OCc1ccccc1 ZINC000032068464 395709089 /nfs/dbraw/zinc/70/90/89/395709089.db2.gz FEAHAQRLGWPFHJ-SNVBAGLBSA-N 0 2 304.306 0.114 40 0 DCABLN N=c1[nH]c(O)c(CCC(N)=O)n1C(=O)OCc1ccccc1 ZINC000032068464 395709090 /nfs/dbraw/zinc/70/90/90/395709090.db2.gz FEAHAQRLGWPFHJ-SNVBAGLBSA-N 0 2 304.306 0.114 40 0 DCABLN CNC(=O)C(C)(C)[N@@H+]1CCC[C@H]1C(=O)NCC[NH+]1CCCCC1 ZINC000225403214 395858719 /nfs/dbraw/zinc/85/87/19/395858719.db2.gz HJSSOVFZAWSPLD-AWEZNQCLSA-N 0 2 324.469 0.578 40 0 biogenic,in-vitro DCABLN CCS(=O)(=O)N1CCC(c2cc(=O)n3[nH]ccc3n2)CC1 ZINC000257216619 396039175 /nfs/dbraw/zinc/03/91/75/396039175.db2.gz CVJUVLQBHRQKHQ-UHFFFAOYSA-N 0 2 310.379 0.964 40 0 DCABLN CS(=O)(=O)c1cn[nH]c1[C@H]1CCCCN1S(C)(=O)=O ZINC000257244232 396042952 /nfs/dbraw/zinc/04/29/52/396042952.db2.gz IKLPREVBWUWCLJ-MRVPVSSYSA-N 0 2 307.397 0.300 40 0 DCABLN O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1cccc2c(=O)[nH][nH]c(=O)c21 ZINC000013218483 304706744 /nfs/dbraw/zinc/70/67/44/304706744.db2.gz CGWOFLNMBFNSFA-ZTCHHREXSA-N 0 2 323.308 0.528 40 0 DCABLN Cn1cnc(C[N@@H+]2C[C@@H](O)[C@H](Oc3ccc(C(=O)[O-])cc3)C2)c1 ZINC000257275517 203003926 /nfs/dbraw/zinc/00/39/26/203003926.db2.gz NPSKSPTZEVHZPL-HUUCEWRRSA-N 0 2 317.345 0.742 40 0 DCABLN Cn1cnc(C[N@H+]2C[C@@H](O)[C@H](Oc3ccc(C(=O)[O-])cc3)C2)c1 ZINC000257275517 203003929 /nfs/dbraw/zinc/00/39/29/203003929.db2.gz NPSKSPTZEVHZPL-HUUCEWRRSA-N 0 2 317.345 0.742 40 0 DCABLN CS(=O)(=O)c1cn[nH]c1[C@H]1CCN(C(=O)Cn2cccn2)C1 ZINC000257334354 203056455 /nfs/dbraw/zinc/05/64/55/203056455.db2.gz YFNSPTOCSLYNAD-JTQLQIEISA-N 0 2 323.378 0.026 40 0 DCABLN CC1=NN(c2ccccc2)C(=O)[C@@H]1C=C1NC(=S)NC1=O ZINC000100149938 395762698 /nfs/dbraw/zinc/76/26/98/395762698.db2.gz UFKNVXBWMBITCM-PAKSIRSJSA-N 0 2 300.343 0.914 40 0 DCABLN O=C([O-])c1ccc(O[C@@H]2CN(Cc3[nH]cc[nH+]3)C[C@H]2O)cc1 ZINC000257213109 396038064 /nfs/dbraw/zinc/03/80/64/396038064.db2.gz CGFAACLMYOGUTC-CHWSQXEVSA-N 0 2 303.318 0.732 40 0 DCABLN CS(=O)(=O)c1cn[nH]c1[C@H]1CCN(C(=O)c2ccncc2)C1 ZINC000257245804 396042765 /nfs/dbraw/zinc/04/27/65/396042765.db2.gz IRDRZLBKUSAPPW-NSHDSACASA-N 0 2 320.374 0.838 40 0 DCABLN CC(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@H]1OC(C)=O ZINC000013415741 181848741 /nfs/dbraw/zinc/84/87/41/181848741.db2.gz MCRKABDCFOWPHD-SYQHCUMBSA-N 0 2 316.306 0.507 40 0 DCABLN O=C([O-])[C@@H]1[C@H]2C=C[C@]3(CN(CCCn4cc[nH+]c4)C(=O)[C@H]13)O2 ZINC000045202186 415244086 /nfs/dbraw/zinc/24/40/86/415244086.db2.gz HNARYFHSHQGQAZ-MCYUEQNJSA-N 0 2 303.318 0.140 40 0 DCABLN Cc1n[nH]cc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2 ZINC000012116806 395687166 /nfs/dbraw/zinc/68/71/66/395687166.db2.gz ZSXVDAXSVCUOEO-UHFFFAOYSA-N 0 2 308.319 0.850 40 0 DCABLN COCC(=O)N1CC[C@@H](c2ccnc(Nc3ncccn3)n2)C1 ZINC000257241120 396042650 /nfs/dbraw/zinc/04/26/50/396042650.db2.gz HWRIDRHZLHTIGB-LLVKDONJSA-N 0 2 314.349 0.973 40 0 DCABLN O=C1CS[C@H](c2ccccc2)N1Nc1nc(O)cc(=O)[nH]1 ZINC000001651108 395680918 /nfs/dbraw/zinc/68/09/18/395680918.db2.gz BRFYTHSKZGPAPK-GFCCVEGCSA-N 0 2 304.331 0.168 40 0 DCABLN CC(=O)Cc1nsc(NC(=O)C[C@H]2SC(=O)NC2=O)n1 ZINC000002671275 395681832 /nfs/dbraw/zinc/68/18/32/395681832.db2.gz OMJZWZCDTZSBSN-RXMQYKEDSA-N 0 2 314.348 0.350 40 0 DCABLN [NH3+][C@@H](CCCNc1nc(O)c(-c2ccccc2)c(=O)[nH]1)C(=O)[O-] ZINC000016951299 182066140 /nfs/dbraw/zinc/06/61/40/182066140.db2.gz DHEJOSPWFUMQQF-JTQLQIEISA-N 0 2 318.333 0.747 40 0 DCABLN Cc1cc2nc([C@H](C)NC(=O)Cn3cccn3)cc(=O)n2[nH]1 ZINC000019129736 257231869 /nfs/dbraw/zinc/23/18/69/257231869.db2.gz PHGWZONOBQTSHG-JTQLQIEISA-N 0 2 300.322 0.817 40 0 DCABLN CCN(C[C@@]1(C)Cc2c([nH+]c(N)nc2N)O1)C(=O)CCC(=O)[O-] ZINC000257237353 396041897 /nfs/dbraw/zinc/04/18/97/396041897.db2.gz HGBUCCMBUPCQQN-CQSZACIVSA-N 0 2 323.353 0.048 40 0 DCABLN CCN(C[C@@]1(C)Cc2c(nc(N)[nH+]c2N)O1)C(=O)CCC(=O)[O-] ZINC000257237353 396041899 /nfs/dbraw/zinc/04/18/99/396041899.db2.gz HGBUCCMBUPCQQN-CQSZACIVSA-N 0 2 323.353 0.048 40 0 DCABLN CCCCN1c2ccccc2C(=C2C(=O)NC(=O)NC2=O)C1=O ZINC000164689734 396087837 /nfs/dbraw/zinc/08/78/37/396087837.db2.gz DLHLUMXNVRTNGC-UHFFFAOYSA-N 0 2 313.313 0.953 40 0 DCABLN CNS(=O)(=O)C[C@H]1CCCN(c2[nH+]cccc2C(=O)[O-])C1 ZINC000629772184 396828402 /nfs/dbraw/zinc/82/84/02/396828402.db2.gz LGGQAGVJPYVKDP-JTQLQIEISA-N 0 2 313.379 0.545 40 0 DCABLN O=C([O-])c1ccc2c(c1)[nH]c(=O)n(CCc1c[nH+]c[nH]1)c2=O ZINC000017024906 182068563 /nfs/dbraw/zinc/06/85/63/182068563.db2.gz KSHMVELCIICPJP-UHFFFAOYSA-N 0 2 300.274 0.354 40 0 DCABLN O=C([O-])c1ccc2c(c1)[nH]c(=O)n(CCc1c[nH]c[nH+]1)c2=O ZINC000017024906 182068565 /nfs/dbraw/zinc/06/85/65/182068565.db2.gz KSHMVELCIICPJP-UHFFFAOYSA-N 0 2 300.274 0.354 40 0 DCABLN Cn1c[nH+]c2c1[C@H](C(=O)[O-])CN(S(=O)(=O)c1ccccc1)C2 ZINC000096196741 303023135 /nfs/dbraw/zinc/02/31/35/303023135.db2.gz JTVYNRHTIBZIAI-LLVKDONJSA-N 0 2 321.358 0.793 40 0 DCABLN O=C([O-])c1cccc(O[C@@H]2C[N@@H+](Cc3cc[nH]n3)C[C@H]2O)c1 ZINC000257315603 203041533 /nfs/dbraw/zinc/04/15/33/203041533.db2.gz VCCQCOMCHVTBJT-ZIAGYGMSSA-N 0 2 303.318 0.732 40 0 DCABLN O=C([O-])c1cccc(O[C@@H]2C[N@H+](Cc3cc[nH]n3)C[C@H]2O)c1 ZINC000257315603 203041537 /nfs/dbraw/zinc/04/15/37/203041537.db2.gz VCCQCOMCHVTBJT-ZIAGYGMSSA-N 0 2 303.318 0.732 40 0 DCABLN CS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(C(=O)c2cnccn2)C1 ZINC000257320254 203044709 /nfs/dbraw/zinc/04/47/09/203044709.db2.gz VVYGLUBAIFCPNO-SECBINFHSA-N 0 2 321.362 0.233 40 0 DCABLN O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1c1cccc2c(=O)[nH][nH]c(=O)c21 ZINC000016430870 333204097 /nfs/dbraw/zinc/20/40/97/333204097.db2.gz CGWOFLNMBFNSFA-VVJJBPBLSA-N 0 2 323.308 0.940 40 0 DCABLN Cc1cc(O)c(-c2ccc3c(=O)nc4[nH]cnn4c3n2)c(=O)o1 ZINC001547212451 1012579968 /nfs/dbraw/zinc/57/99/68/1012579968.db2.gz UHXYPVPQRZBPGY-UHFFFAOYSA-N 0 2 311.257 0.600 40 0 DCABLN Cc1n[nH]cc1C(=O)N1CCC[C@@H]1c1[nH]ncc1S(C)(=O)=O ZINC000072388633 191147519 /nfs/dbraw/zinc/14/75/19/191147519.db2.gz SQVOOOAYVLWUSJ-SNVBAGLBSA-N 0 2 323.378 0.822 40 0 DCABLN CS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(C(=O)Cn2cccn2)C1 ZINC000257334355 203055612 /nfs/dbraw/zinc/05/56/12/203055612.db2.gz YFNSPTOCSLYNAD-SNVBAGLBSA-N 0 2 323.378 0.026 40 0 DCABLN Cc1nonc1C(=O)N1CCC[C@@H]1c1nc(C)c(F)c(=O)[nH]1 ZINC000019579359 182130843 /nfs/dbraw/zinc/13/08/43/182130843.db2.gz MIZRPQWAHYIGEH-MRVPVSSYSA-N 0 2 307.285 0.886 40 0 DCABLN C[C@@]1(C(N)=O)C[N@H+](Cc2ccccc2OCC(=O)[O-])CCO1 ZINC000257240371 396041561 /nfs/dbraw/zinc/04/15/61/396041561.db2.gz HTDDGYPKZVRVPJ-HNNXBMFYSA-N 0 2 308.334 0.226 40 0 DCABLN C[C@@]1(C(N)=O)C[N@@H+](Cc2ccccc2OCC(=O)[O-])CCO1 ZINC000257240371 396041563 /nfs/dbraw/zinc/04/15/63/396041563.db2.gz HTDDGYPKZVRVPJ-HNNXBMFYSA-N 0 2 308.334 0.226 40 0 DCABLN CS(=O)(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)c2cnco2)C1 ZINC000072386337 191145494 /nfs/dbraw/zinc/14/54/94/191145494.db2.gz RRLBDYHHYNNDDG-SECBINFHSA-N 0 2 324.362 0.821 40 0 DCABLN Cc1ccc(S(=O)(=O)NC(=S)N2CCOCC2)cc1 ZINC000005375793 181235873 /nfs/dbraw/zinc/23/58/73/181235873.db2.gz VNWTYSZABHLDAT-UHFFFAOYSA-N 0 2 300.405 0.890 40 0 DCABLN O=C([O-])[C@H]1[C@H]2C=C[C@]3(CN(CCCn4cc[nH+]c4)C(=O)[C@@H]13)O2 ZINC000034785021 395718173 /nfs/dbraw/zinc/71/81/73/395718173.db2.gz HNARYFHSHQGQAZ-NWJSVONSSA-N 0 2 303.318 0.140 40 0 DCABLN O=c1[nH]nc(C2CCN(S(=O)(=O)c3ccccn3)CC2)[nH]1 ZINC000328854006 159035020 /nfs/dbraw/zinc/03/50/20/159035020.db2.gz STEHDGGTAKGFRG-UHFFFAOYSA-N 0 2 309.351 0.474 40 0 DCABLN Cn1nccc1C(=O)N1CC[C@H](c2[nH]ncc2S(C)(=O)=O)C1 ZINC000257291953 416335407 /nfs/dbraw/zinc/33/54/07/416335407.db2.gz QJJIPMZYLGJBOO-VIFPVBQESA-N 0 2 323.378 0.176 40 0 DCABLN CCS(=O)(=O)N1CCC[C@@H](c2[nH]ncc2S(C)(=O)=O)C1 ZINC000072369549 191139394 /nfs/dbraw/zinc/13/93/94/191139394.db2.gz CELDNKLIRHFFRB-SECBINFHSA-N 0 2 321.424 0.342 40 0 DCABLN Cc1n[nH]cc1C(=O)N1CCC[C@H]1c1[nH]ncc1S(C)(=O)=O ZINC000072388634 191148654 /nfs/dbraw/zinc/14/86/54/191148654.db2.gz SQVOOOAYVLWUSJ-JTQLQIEISA-N 0 2 323.378 0.822 40 0 DCABLN CCCCS(=O)(=O)N1Cc2[nH+]cn(C)c2[C@H](C(=O)[O-])C1 ZINC000096067829 415575933 /nfs/dbraw/zinc/57/59/33/415575933.db2.gz JLDZCWLHXVBRTH-SECBINFHSA-N 0 2 301.368 0.534 40 0 DCABLN Cc1cc(C(=O)N2CC[C@H](c3[nH]ncc3S(C)(=O)=O)C2)no1 ZINC000257258400 396044227 /nfs/dbraw/zinc/04/42/27/396044227.db2.gz KTSHVACVLJDXBD-VIFPVBQESA-N 0 2 324.362 0.739 40 0 DCABLN O=c1/c(=C/N2CCOCC2)sc2nc(-c3ccncc3)nn12 ZINC000256055870 202923508 /nfs/dbraw/zinc/92/35/08/202923508.db2.gz XDQZVBVFAWSZBN-LUAWRHEFSA-N 0 2 315.358 0.002 40 0 DCABLN CCCc1nn2c(nc(CSc3nnnn3C)cc2=O)[nH]1 ZINC000100071857 415591150 /nfs/dbraw/zinc/59/11/50/415591150.db2.gz JTCDTEDTOPMJDJ-UHFFFAOYSA-N 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