smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-c2cc(-c3ccc(C(=O)[O-])cc3)c[nH+]c2N)cn1 ZINC000095578649 185380822 /nfs/dbraw/zinc/38/08/22/185380822.db2.gz VFLWDRICFHCSKI-UHFFFAOYSA-N 0 2 321.336 3.100 1 0 DGAFLN O=c1cc(-c2ccccc2)cc(-c2cnc3[nH]ccc3c2)n1O ZINC000095559072 185380039 /nfs/dbraw/zinc/38/00/39/185380039.db2.gz JEQSULLSJPMICB-UHFFFAOYSA-N 0 2 303.321 3.296 1 0 DGAFLN S=C(Nc1ccccc1)OC[C@@H]1COc2ccccc2O1 ZINC000040829363 183139178 /nfs/dbraw/zinc/13/91/78/183139178.db2.gz QUHWSEXGQSMUAN-ZDUSSCGKSA-N 0 2 301.367 3.240 1 0 DGAFLN Cc1ccnc(Oc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)c1 ZINC000045390233 183503505 /nfs/dbraw/zinc/50/35/05/183503505.db2.gz PMEHNBNXPXTZLZ-ZDUSSCGKSA-N 0 2 314.366 3.076 1 0 DGAFLN Cn1cccc1C(=O)[C@H]1Cc2c(ccc3ccccc32)OC1=O ZINC000072170855 191068947 /nfs/dbraw/zinc/06/89/47/191068947.db2.gz XEAMSECPKHXJHE-OAHLLOKOSA-N 0 2 305.333 3.139 1 0 DGAFLN Cn1cccc1C(O)=C1Cc2c(ccc3ccccc32)OC1=O ZINC000072170855 191068949 /nfs/dbraw/zinc/06/89/49/191068949.db2.gz XEAMSECPKHXJHE-OAHLLOKOSA-N 0 2 305.333 3.139 1 0 DGAFLN O=S1(=O)c2ccccc2NC(=S)C[C@@H]1c1ccccc1 ZINC000006575747 181356276 /nfs/dbraw/zinc/35/62/76/181356276.db2.gz ICAIOEVSNITUHM-CQSZACIVSA-N 0 2 303.408 3.345 1 0 DGAFLN CC1=C(C(=O)Nc2nccs2)C2(CCCCCC2)OC1=O ZINC000006933136 181407826 /nfs/dbraw/zinc/40/78/26/181407826.db2.gz ZGGHHQHLUBUOJJ-UHFFFAOYSA-N 0 2 306.387 3.048 1 0 DGAFLN C[S@@](=O)C=C(O)c1cc2c(c(C(C)(C)C)c1)OCC2(C)C ZINC000039026366 183014529 /nfs/dbraw/zinc/01/45/29/183014529.db2.gz WROGGCIKAHXSPN-NRFANRHFSA-N 0 2 308.443 3.215 1 0 DGAFLN O=S(=O)(Nc1ccncc1Nc1ccccc1)C(F)(F)F ZINC000013586691 581101706 /nfs/dbraw/zinc/10/17/06/581101706.db2.gz JLNFQYSZNBKQDV-UHFFFAOYSA-N 0 2 317.292 3.087 1 0 DGAFLN COc1ccc2sc3c(c2c1)NC[C@H](CC(C)C)NC3=O ZINC000026748340 182452622 /nfs/dbraw/zinc/45/26/22/182452622.db2.gz BLLBJTGXHFHGRH-JTQLQIEISA-N 0 2 304.415 3.480 1 0 DGAFLN CCCCc1c(O)c2cc(O)cnc2n(-c2ccccc2)c1=O ZINC000100819163 193804508 /nfs/dbraw/zinc/80/45/08/193804508.db2.gz IMSFZZSOSZJLGL-UHFFFAOYSA-N 0 2 310.353 3.140 1 0 DGAFLN O=S(=O)(c1ccccc1)c1ccccc1-c1n[nH]c(=S)o1 ZINC000103214822 185438668 /nfs/dbraw/zinc/43/86/68/185438668.db2.gz AXEYTEKVSSAPOZ-UHFFFAOYSA-N 0 2 318.379 3.232 1 0 DGAFLN COC(=O)C(C)=C1OC(=O)C(c2ccc(C(C)C)cc2)=C1O ZINC000040898574 183147474 /nfs/dbraw/zinc/14/74/74/183147474.db2.gz KJMPMYIAQOWSGQ-XNTDXEJSSA-N 0 2 302.326 3.083 1 0 DGAFLN Cc1ccccc1NC(=O)/C=C/c1coc2cc(O)ccc2c1=O ZINC000095586353 185381773 /nfs/dbraw/zinc/38/17/73/185381773.db2.gz MNXUBWMAJODJEE-RMKNXTFCSA-N 0 2 321.332 3.459 1 0 DGAFLN O=C(CCc1n[nH]c(=S)o1)Nc1ccccc1C(F)(F)F ZINC000006513842 190622849 /nfs/dbraw/zinc/62/28/49/190622849.db2.gz SMEGDNSACNQRSQ-UHFFFAOYSA-N 0 2 317.292 3.322 1 0 DGAFLN O=C(Nc1ccc(F)c(F)c1)c1cc(=O)c2cccc(O)c2[nH]1 ZINC000082149126 192362081 /nfs/dbraw/zinc/36/20/81/192362081.db2.gz CUKGKGFZDIDAJR-UHFFFAOYSA-N 0 2 316.263 3.177 1 0 DGAFLN C[S@](=O)C=C(O)c1cc2c(c(C(C)(C)C)c1)OCC2(C)C ZINC000039026365 183013999 /nfs/dbraw/zinc/01/39/99/183013999.db2.gz WROGGCIKAHXSPN-OAQYLSRUSA-N 0 2 308.443 3.215 1 0 DGAFLN O=C(Nc1cccc(F)c1F)c1cc(=O)c2cccc(O)c2[nH]1 ZINC000082151768 192361855 /nfs/dbraw/zinc/36/18/55/192361855.db2.gz UMQQMPHBWZDAQM-UHFFFAOYSA-N 0 2 316.263 3.177 1 0 DGAFLN O=C(/C=C/c1coc2cc(O)ccc2c1=O)Nc1ccccc1 ZINC000095585958 185381850 /nfs/dbraw/zinc/38/18/50/185381850.db2.gz FSPIDTASLMKSMK-RMKNXTFCSA-N 0 2 307.305 3.151 1 0 DGAFLN Cn1cccc1C(=O)[C@@H]1Cc2c(ccc3ccccc32)OC1=O ZINC000072170854 191068920 /nfs/dbraw/zinc/06/89/20/191068920.db2.gz XEAMSECPKHXJHE-HNNXBMFYSA-N 0 2 305.333 3.139 1 0 DGAFLN Cn1cccc1C(O)=C1Cc2c(ccc3ccccc32)OC1=O ZINC000072170854 191068921 /nfs/dbraw/zinc/06/89/21/191068921.db2.gz XEAMSECPKHXJHE-HNNXBMFYSA-N 0 2 305.333 3.139 1 0 DGAFLN O=S1(=O)c2ccccc2NC(=S)C[C@H]1c1ccccc1 ZINC000006575622 181356112 /nfs/dbraw/zinc/35/61/12/181356112.db2.gz ICAIOEVSNITUHM-AWEZNQCLSA-N 0 2 303.408 3.345 1 0 DGAFLN COc1c(-c2nc3ccccc3[nH]2)c(O)cc2oc(C)cc(=O)c21 ZINC000039157941 183014795 /nfs/dbraw/zinc/01/47/95/183014795.db2.gz QVNZKVACBBTKSL-UHFFFAOYSA-N 0 2 322.320 3.359 1 0 DGAFLN COc1ccc(/C=C/c2cc(OC)cc(OC)c2CO)cc1 ZINC000028653240 182534297 /nfs/dbraw/zinc/53/42/97/182534297.db2.gz KHZTZLPVAMAHDO-QPJJXVBHSA-N 0 2 300.354 3.375 1 0 DGAFLN COc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc(F)cc1 ZINC000006483420 181344178 /nfs/dbraw/zinc/34/41/78/181344178.db2.gz PTQSOJSHLVMMJD-UHFFFAOYSA-N 0 2 302.257 3.019 1 0 DGAFLN COc1c(C)c2c(c(O)c1C=O)C(=O)C[C@@H](c1ccccc1)O2 ZINC000015217432 560229424 /nfs/dbraw/zinc/22/94/24/560229424.db2.gz HGTSZOYDQGUVER-AWEZNQCLSA-N 0 2 312.321 3.228 1 0 in-vitro DGAFLN CC(C)c1nc(C[N@H+](C)Cc2ccc(O)c(C(=O)[O-])c2)cs1 ZINC000077319838 662021535 /nfs/dbraw/zinc/02/15/35/662021535.db2.gz CAOJZBAPCZKXJE-UHFFFAOYSA-N 0 2 320.414 3.302 1 0 DGAFLN CC(C)c1nc(C[N@@H+](C)Cc2ccc(O)c(C(=O)[O-])c2)cs1 ZINC000077319838 662021537 /nfs/dbraw/zinc/02/15/37/662021537.db2.gz CAOJZBAPCZKXJE-UHFFFAOYSA-N 0 2 320.414 3.302 1 0 DGAFLN COc1ccc(Oc2oc3cc(O)ccc3c(=O)c2O)cc1 ZINC000095486297 290917613 /nfs/dbraw/zinc/91/76/13/290917613.db2.gz DSNLAZJSSMSYNP-UHFFFAOYSA-N 0 2 300.266 3.005 1 0 biogenic,in-vitro DGAFLN COc1cc(OC)c2c(c1C=O)O[C@H](c1ccccc1)CC2=O ZINC000015217422 560229397 /nfs/dbraw/zinc/22/93/97/560229397.db2.gz FHKQMPVRIQJSEJ-AWEZNQCLSA-N 0 2 312.321 3.223 1 0 biogenic,in-vitro DGAFLN Cn1cnc2nc(-c3ccc(Cl)c(Cl)c3)nn2c1=S ZINC000026751784 182452769 /nfs/dbraw/zinc/45/27/69/182452769.db2.gz WNDNQRMVHKBCPQ-UHFFFAOYSA-N 0 2 312.185 3.166 1 0 DGAFLN Cc1ccc2c(n1)[nH]cc(C(=O)N[C@@H](C)c1ccccc1)c2=O ZINC000028525677 431707859 /nfs/dbraw/zinc/70/78/59/431707859.db2.gz MSQYTUVOQBAORZ-LBPRGKRZSA-N 0 2 307.353 3.135 1 0 DGAFLN Cc1ccc2c(n1)[nH]cc(C(=O)N[C@H](C)c1ccccc1)c2=O ZINC000028525676 431709129 /nfs/dbraw/zinc/70/91/29/431709129.db2.gz MSQYTUVOQBAORZ-GFCCVEGCSA-N 0 2 307.353 3.135 1 0 DGAFLN CC(=O)c1c(O)cc2n(c1=O)-c1ccc(Cl)cc1C2(C)C ZINC000015923719 182024631 /nfs/dbraw/zinc/02/46/31/182024631.db2.gz JVHASRFYKMKDIN-UHFFFAOYSA-N 0 2 303.745 3.038 3 0 DGAFLN C[C@H]1CCC[C@H](C)N1C(=O)Nc1cn(C)c(=O)c2ccccc12 ZINC000006932265 181408126 /nfs/dbraw/zinc/40/81/26/181408126.db2.gz PVLQADDTVGTGNT-STQMWFEESA-N 0 2 313.401 3.333 1 0 DGAFLN Cc1ccc(NC(=O)c2c(O)c3cc(C)ccc3[nH]c2=O)cc1 ZINC000095562983 185380041 /nfs/dbraw/zinc/38/00/41/185380041.db2.gz DVRMTNXDTCSDLW-UHFFFAOYSA-N 0 2 308.337 3.103 1 0 DGAFLN S=C(Nc1ccccc1)OC[C@H]1COc2ccccc2O1 ZINC000040829365 183138984 /nfs/dbraw/zinc/13/89/84/183138984.db2.gz QUHWSEXGQSMUAN-CYBMUJFWSA-N 0 2 301.367 3.240 1 0 DGAFLN O=C(Nc1ccccc1)c1nc[nH]c1C(=O)Nc1ccccc1F ZINC000061922195 184195885 /nfs/dbraw/zinc/19/58/85/184195885.db2.gz QKDKTXODPXCDET-UHFFFAOYSA-N 0 2 324.315 3.053 3 0 DGAFLN O=C(Nc1ccccc1F)c1nc[nH]c1C(=O)Nc1ccccc1 ZINC000061922195 184195886 /nfs/dbraw/zinc/19/58/86/184195886.db2.gz QKDKTXODPXCDET-UHFFFAOYSA-N 0 2 324.315 3.053 3 0 DGAFLN C[C@@H]1C(=O)c2c(O)cc(O)c(Cl)c2O[C@@H]1c1ccc(O)cc1 ZINC000006067042 560204834 /nfs/dbraw/zinc/20/48/34/560204834.db2.gz ZOHPKYIJNNAJAJ-MLXNANBUSA-N 0 2 320.728 3.409 1 0 in-vitro DGAFLN Cc1cccc(C(=O)Nc2ncc(Cl)s2)c1OC(=O)O ZINC000064499467 184298456 /nfs/dbraw/zinc/29/84/56/184298456.db2.gz YJOVTYTXEXNRFP-UHFFFAOYSA-N 0 2 312.734 3.414 1 0 DGAFLN O=S(=O)(Nc1ccncc1NC1CCCCC1)C(F)(F)F ZINC000049020127 581101662 /nfs/dbraw/zinc/10/16/62/581101662.db2.gz WLXQOIOMDMOUQN-UHFFFAOYSA-N 0 2 323.340 3.088 1 0 DGAFLN O=C(Nc1ccc(F)cc1F)c1cc(=O)c2cccc(O)c2[nH]1 ZINC000082151767 192361933 /nfs/dbraw/zinc/36/19/33/192361933.db2.gz ZRKDAJHREHDDBO-UHFFFAOYSA-N 0 2 316.263 3.177 1 0 DGAFLN