smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)C(=N[N-]c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000104375107 194002841 /nfs/dbraw/zinc/00/28/41/194002841.db2.gz DZEWBOZLQJLYJP-DZHJMQLISA-N -1 3 302.355 3.159 40 10 DGCBHM CC(C)(C)c1coc([C@@H]2COCCN2Cc2ccccc2[O-])n1 ZINC000072322172 191122012 /nfs/dbraw/zinc/12/20/12/191122012.db2.gz QOHRZRQLXXHFGV-AWEZNQCLSA-N -1 3 316.401 3.251 40 10 biogenic,in-vitro DGCBHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccco2)=NN1 ZINC000016789754 182060927 /nfs/dbraw/zinc/06/09/27/182060927.db2.gz RKFUSMFSMSYLMO-SNVBAGLBSA-N -1 3 307.147 3.186 40 10 DGCBHM Cc1cc2ncc3c(n2n1)C[C@H]1CC[C@@H]3N1Cc1ccccc1[O-] ZINC000072336905 431337000 /nfs/dbraw/zinc/33/70/00/431337000.db2.gz WWKOPNNOUAFWGL-ZBFHGGJFSA-N -1 3 320.396 3.005 40 10 DGCBHM COc1ccc(CN2CCCCC[C@H]2c2ccn(C)n2)c([O-])c1 ZINC000019291079 431618053 /nfs/dbraw/zinc/61/80/53/431618053.db2.gz CQSLYDGDCOVHIS-KRWDZBQOSA-N -1 3 315.417 3.252 40 10 DGCBHM Cc1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc(C)c1O ZINC000003471582 181024123 /nfs/dbraw/zinc/02/41/23/181024123.db2.gz NFNFSDYRSBWYOF-UHFFFAOYSA-N -1 3 311.790 3.463 40 10 DGCBHM C[C@@H]1CCCCN1C1=NC(=O)/C(=C\c2ccc([O-])cc2)S1 ZINC000059474371 287262639 /nfs/dbraw/zinc/26/26/39/287262639.db2.gz MVFWIZLYVFVKGD-ZTMOJVSCSA-N -1 3 302.399 3.237 40 10 DGCBHM Cc1cc2ncc3c(n2n1)C[C@@H]1CC[C@H]3N1Cc1ccccc1[O-] ZINC000072336906 431336885 /nfs/dbraw/zinc/33/68/85/431336885.db2.gz WWKOPNNOUAFWGL-GOEBONIOSA-N -1 3 320.396 3.005 40 10 DGCBHM CC(=O)N[C@H](c1ccccc1F)c1ccc2cccnc2c1[O-] ZINC000000270239 431157870 /nfs/dbraw/zinc/15/78/70/431157870.db2.gz LVWAXNFMZJQGRQ-QGZVFWFLSA-N -1 3 310.328 3.305 40 10 DGCBHM COc1ccc([C@H]2NN=C(c3ccc(C)cc3)S2)c([O-])c1 ZINC000409077103 434595411 /nfs/dbraw/zinc/59/54/11/434595411.db2.gz CXBHFKROKKBWLA-INIZCTEOSA-N -1 3 300.383 3.406 40 10 DGCBHM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cccc(O)c1 ZINC000101350544 431984153 /nfs/dbraw/zinc/98/41/53/431984153.db2.gz UGUOUFTYFYPOOR-GZTJUZNOSA-N -1 3 307.353 3.419 40 10 DGCBHM CC(=O)C(=N[N-]c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000104375110 194003408 /nfs/dbraw/zinc/00/34/08/194003408.db2.gz DZEWBOZLQJLYJP-MWWIPNPYSA-N -1 3 302.355 3.159 40 10 DGCBHM CN1C(=O)/C(=C/c2c([O-])ccc3ccccc32)SC1=S ZINC000036613121 276871492 /nfs/dbraw/zinc/87/14/92/276871492.db2.gz SSKGVKGERPTTHV-JYRVWZFOSA-N -1 3 301.392 3.376 40 10 DGCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(Cl)cc2Cl)S1 ZINC000005283364 181226571 /nfs/dbraw/zinc/22/65/71/181226571.db2.gz BMKBKPCRJPSXBM-WMZJFQQLSA-N -1 3 315.181 3.100 40 10 DGCBHM O=C1OC2(CCCCC2)OC(=O)C1=Cc1cc(Cl)ccc1[O-] ZINC000058865512 296402747 /nfs/dbraw/zinc/40/27/47/296402747.db2.gz FVDPFMWROBEUJF-UHFFFAOYSA-N -1 3 322.744 3.189 40 10 DGCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc3c4c(cccc42)CC3)S1 ZINC000408766929 434592214 /nfs/dbraw/zinc/59/22/14/434592214.db2.gz XCWHWPYMRUNITM-DHDCSXOGSA-N -1 3 322.389 3.045 40 10 DGCBHM COc1cccc([C@H]2N=C(c3ccccc3)C(C)(C)N2O)c1[O-] ZINC000003141982 431285070 /nfs/dbraw/zinc/28/50/70/431285070.db2.gz PWQSPLYMNTXKMT-KRWDZBQOSA-N -1 3 312.369 3.372 40 10 DGCBHM CCOC(=O)c1sc(-c2cccc(C(F)(F)F)c2)nc1[O-] ZINC000100328645 431981788 /nfs/dbraw/zinc/98/17/88/431981788.db2.gz VOXKCQDOTOJJPH-FMIVXFBMSA-N -1 3 317.288 3.489 40 10 DGCBHM CC(=O)C(=N[N-]c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000104375119 194003112 /nfs/dbraw/zinc/00/31/12/194003112.db2.gz DZEWBOZLQJLYJP-XNSRXUQDSA-N -1 3 302.355 3.159 40 10 DGCBHM C[C@H]1CCCCN1C1=NC(=O)/C(=C\c2ccc([O-])cc2)S1 ZINC000059474372 290382359 /nfs/dbraw/zinc/38/23/59/290382359.db2.gz MVFWIZLYVFVKGD-IWQAVIMZSA-N -1 3 302.399 3.237 40 10 DGCBHM CC(=O)N[C@@H](c1ccccc1F)c1ccc2cccnc2c1[O-] ZINC000000270234 431157245 /nfs/dbraw/zinc/15/72/45/431157245.db2.gz LVWAXNFMZJQGRQ-KRWDZBQOSA-N -1 3 310.328 3.305 40 10 DGCBHM Cc1cc(N2CCCC2)c(F)cc1C=C1SC(=O)[N-]C1=O ZINC000033656575 400383779 /nfs/dbraw/zinc/38/37/79/400383779.db2.gz OGDRSUOZUTYSJZ-MDWZMJQESA-N -1 3 306.362 3.058 40 10 DGCBHM CCCCS(=O)(=O)Nc1cc(Br)c([O-])cc1C ZINC000011615820 431477609 /nfs/dbraw/zinc/47/76/09/431477609.db2.gz KUCUTEFMBIWLKD-UHFFFAOYSA-N -1 3 322.224 3.005 40 10 DGCBHM CCOC(=O)c1sc(-c2cccc(C(F)(F)F)c2)nc1[O-] ZINC000100328642 431981648 /nfs/dbraw/zinc/98/16/48/431981648.db2.gz VOXKCQDOTOJJPH-XFXZXTDPSA-N -1 3 317.288 3.489 40 10 DGCBHM COc1ccc([O-])c([C@@H]2NN=C(c3ccc(C)cc3)S2)c1 ZINC000004974130 181181957 /nfs/dbraw/zinc/18/19/57/181181957.db2.gz ICQWKDZWPXXRJQ-MRXNPFEDSA-N -1 3 300.383 3.406 40 10 DGCBHM O=C1c2cc(Cl)c(Cl)cc2C(=O)c2c(O)ccc([O-])c21 ZINC000004529283 285014733 /nfs/dbraw/zinc/01/47/33/285014733.db2.gz GWFVWUQOSJGENT-UHFFFAOYSA-N -1 3 309.104 3.180 40 10 DGCBHM COc1ccc(CN2CCCCC[C@@H]2c2ccn(C)n2)c([O-])c1 ZINC000019291077 431618376 /nfs/dbraw/zinc/61/83/76/431618376.db2.gz CQSLYDGDCOVHIS-QGZVFWFLSA-N -1 3 315.417 3.252 40 10 DGCBHM CC(=O)N[C@H](c1ccccc1)c1c([O-])ccc2ccc(O)cc21 ZINC000000319172 431163860 /nfs/dbraw/zinc/16/38/60/431163860.db2.gz QKFKFTQCAIMSOA-LJQANCHMSA-N -1 3 307.349 3.477 40 10 DGCBHM CC(=O)N[C@@H](c1ccccc1)c1c([O-])ccc2ccc(O)cc21 ZINC000000319171 431165869 /nfs/dbraw/zinc/16/58/69/431165869.db2.gz QKFKFTQCAIMSOA-IBGZPJMESA-N -1 3 307.349 3.477 40 10 DGCBHM COc1ccc([C@@H]2NN=C(c3ccc(C)cc3)S2)c([O-])c1 ZINC000409077105 434598582 /nfs/dbraw/zinc/59/85/82/434598582.db2.gz CXBHFKROKKBWLA-MRXNPFEDSA-N -1 3 300.383 3.406 40 10 DGCBHM COc1cccc([C@@H]2N=C(c3ccccc3)C(C)(C)N2O)c1[O-] ZINC000003141981 431283501 /nfs/dbraw/zinc/28/35/01/431283501.db2.gz PWQSPLYMNTXKMT-QGZVFWFLSA-N -1 3 312.369 3.372 40 10 DGCBHM CC(=O)C(=N[N-]c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000104375116 194003061 /nfs/dbraw/zinc/00/30/61/194003061.db2.gz DZEWBOZLQJLYJP-KSPIOAOGSA-N -1 3 302.355 3.159 40 10 DGCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cccc(Cl)c2Cl)S1 ZINC000408719759 434592895 /nfs/dbraw/zinc/59/28/95/434592895.db2.gz QVWOOEOKKIOXDV-UITAMQMPSA-N -1 3 315.181 3.100 40 10 DGCBHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccco2)=NN1 ZINC000016789752 182060780 /nfs/dbraw/zinc/06/07/80/182060780.db2.gz RKFUSMFSMSYLMO-JTQLQIEISA-N -1 3 307.147 3.186 40 10 DGCBHM Cc1nc(C)c(C(=O)c2coc3ccc([O-])c(CN(C)C)c23)o1 ZINC000020437101 182216919 /nfs/dbraw/zinc/21/69/19/182216919.db2.gz XSNTVVWVGMKJPT-UHFFFAOYSA-N -1 3 314.341 3.036 40 10 DGCBHM COc1ccc([O-])c([C@H]2NN=C(c3ccc(C)cc3)S2)c1 ZINC000000302539 431163238 /nfs/dbraw/zinc/16/32/38/431163238.db2.gz ICQWKDZWPXXRJQ-INIZCTEOSA-N -1 3 300.383 3.406 40 10 DGCBHM