smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CC1Sc2ccccc2-n2cccc21 ZINC000001617962 181070906 /nfs/dbraw/zinc/07/09/06/181070906.db2.gz YAPOHDRLWFYBPW-GFCCVEGCSA-N 0 2 212.277 3.148 40 30 BGEBLN CCSC(=O)N1C=Cc2ccccc2C1C#N ZINC000001729783 342711640 /nfs/dbraw/zinc/71/16/40/342711640.db2.gz GCDCPALIVWAHIG-LBPRGKRZSA-N 0 2 244.319 3.411 40 30 BGEBLN CCSC(=O)N1C=Cc2ccccc2C1C#N ZINC000005104231 170625004 /nfs/dbraw/zinc/62/50/04/170625004.db2.gz GCDCPALIVWAHIG-GFCCVEGCSA-N 0 2 244.319 3.411 40 30 BGEBLN O/N=C(/Cl)c1c(Cl)cccc1Cl ZINC000005248552 384108798 /nfs/dbraw/zinc/10/87/98/384108798.db2.gz LXWQVTNZUIURFE-YRNVUSSQSA-N 0 2 224.474 3.368 40 30 BGEBLN CCCCCCc1ccc(C(/C=N\O)=N/O)cc1 ZINC000005418503 342763621 /nfs/dbraw/zinc/76/36/21/342763621.db2.gz VYPIGNKKBINPAV-RONYGQJDSA-N 0 2 248.326 3.448 40 30 BGEBLN O/N=C(\Cl)c1cccc(Cl)c1Cl ZINC000005426439 181825168 /nfs/dbraw/zinc/82/51/68/181825168.db2.gz KGRTTYDOBNWTOO-XFFZJAGNSA-N 0 2 224.474 3.368 40 30 BGEBLN O/N=C/C(=N/O)c1ccc(C2CCCCC2)cc1 ZINC000005569619 384120382 /nfs/dbraw/zinc/12/03/82/384120382.db2.gz ZVYBRWBHXIBYTD-AGZLXIDLSA-N 0 2 246.310 3.373 40 30 BGEBLN N#CC1Sc2ccccc2-n2cccc21 ZINC000005593822 181061841 /nfs/dbraw/zinc/06/18/41/181061841.db2.gz YAPOHDRLWFYBPW-LBPRGKRZSA-N 0 2 212.277 3.148 40 30 BGEBLN CCCCC(=N\O)/C(=N/O)c1ccc(CC)cc1 ZINC000006203120 342775043 /nfs/dbraw/zinc/77/50/43/342775043.db2.gz ARWQDTILOCZPGD-WXUKJITCSA-N 0 2 248.326 3.448 40 30 BGEBLN CC(=N/O)/C(=N\O)c1ccc(C2CCCC2)cc1 ZINC000006691168 384162559 /nfs/dbraw/zinc/16/25/59/384162559.db2.gz LAAIPVBUHSLDMX-OPQFGGCESA-N 0 2 246.310 3.373 40 30 BGEBLN CCCCC(=N\O)/C(=N/O)c1ccc(C)cc1 ZINC000006755970 188103096 /nfs/dbraw/zinc/10/30/96/188103096.db2.gz KLQVEYAFPOZWBM-QUMQEAAQSA-N 0 2 234.299 3.194 40 30 BGEBLN Oc1ccccc1/C=N\c1ccccc1S ZINC000008649686 183300388 /nfs/dbraw/zinc/30/03/88/183300388.db2.gz RCDKQPLQNRHCGH-ZROIWOOFSA-N 0 2 229.304 3.432 40 30 BGEBLN Cc1cc(C)c2cc(C#N)c(=S)[nH]c2c1 ZINC000013483182 384864699 /nfs/dbraw/zinc/86/46/99/384864699.db2.gz RIPWGURUVPZPLY-UHFFFAOYSA-N 0 2 214.293 3.012 40 30 BGEBLN O=[N+]([O-])c1ccc(O)c(/C=N\c2ccccc2)c1 ZINC000017427570 342924866 /nfs/dbraw/zinc/92/48/66/342924866.db2.gz YGHDLAGZWXIPNK-ZROIWOOFSA-N 0 2 242.234 3.051 40 30 BGEBLN O=[N+]([O-])c1cc(/C=N/c2ccccc2)ccc1O ZINC000025665277 188282717 /nfs/dbraw/zinc/28/27/17/188282717.db2.gz YILSMUQWQWNQDW-NTEUORMPSA-N 0 2 242.234 3.051 40 30 BGEBLN C#CCC(C)(C)CC(=O)C=C(O)c1ccccc1 ZINC000026896995 518247308 /nfs/dbraw/zinc/24/73/08/518247308.db2.gz DJCPYEGHDHDAER-UHFFFAOYSA-N 0 2 242.318 3.268 40 30 BGEBLN C#CC(C)(C)CCC(=O)C=C(O)c1ccccc1 ZINC000026896997 166108418 /nfs/dbraw/zinc/10/84/18/166108418.db2.gz ADXGCWRRANDFRG-UHFFFAOYSA-N 0 2 242.318 3.268 40 30 BGEBLN CC#CCCCC(=O)C=C(O)c1ccccc1 ZINC000026897315 343675211 /nfs/dbraw/zinc/67/52/11/343675211.db2.gz RIKBGNGLCGCHBN-UHFFFAOYSA-N 0 2 228.291 3.022 40 30 BGEBLN C#CCCCCC(=O)C=C(O)c1ccccc1 ZINC000026897317 518247239 /nfs/dbraw/zinc/24/72/39/518247239.db2.gz LAIRJBKZEJMLMH-UHFFFAOYSA-N 0 2 228.291 3.022 40 30 BGEBLN CCc1cc(S)c(C#N)c2c1CCCC2 ZINC000036625070 361182397 /nfs/dbraw/zinc/18/23/97/361182397.db2.gz NKUNTIYCNBTURC-UHFFFAOYSA-N 0 2 217.337 3.288 40 30 BGEBLN O=[N+]([O-])c1ccc(O)c(/N=C\c2ccccc2)c1 ZINC000090719160 384071173 /nfs/dbraw/zinc/07/11/73/384071173.db2.gz NNTURZUKNVOWBH-ZROIWOOFSA-N 0 2 242.234 3.051 40 30 BGEBLN O/N=C\c1ccccc1SC(F)(F)F ZINC000098210542 384605297 /nfs/dbraw/zinc/60/52/97/384605297.db2.gz QMVQUWFRXJRUQH-XGICHPGQSA-N 0 2 221.203 3.107 40 30 BGEBLN O=C(C=C(O)c1ccccc1)c1ccccc1O ZINC000100069442 384776306 /nfs/dbraw/zinc/77/63/06/384776306.db2.gz AOJIJXJCNKMEET-UVTDQMKNSA-N 0 2 240.258 3.174 40 30 BGEBLN O/N=C(/Cl)c1ccc(Cl)cc1Cl ZINC000100475496 384775293 /nfs/dbraw/zinc/77/52/93/384775293.db2.gz GXBVZCSCOBTMHS-YRNVUSSQSA-N 0 2 224.474 3.368 40 30 BGEBLN O=CC1=C(O)c2ccc3ccccc3c2CC1 ZINC000100684771 384651206 /nfs/dbraw/zinc/65/12/06/384651206.db2.gz KGCCQEWRQOUVEL-LUAWRHEFSA-N 0 2 224.259 3.411 40 30 BGEBLN Cc1ccc(C(O)=CC(=O)c2cccnc2)cc1 ZINC000103712956 178368510 /nfs/dbraw/zinc/36/85/10/178368510.db2.gz AAXQJWLKHOMJKR-DHDCSXOGSA-N 0 2 239.274 3.172 40 30 BGEBLN Cc1ccc(C(O)=CC(=O)c2ccncc2)cc1 ZINC000103713004 178369507 /nfs/dbraw/zinc/36/95/07/178369507.db2.gz SKCFTXVCTQKXNV-GDNBJRDFSA-N 0 2 239.274 3.172 40 30 BGEBLN Cc1ccc(C(O)=CC(=O)c2ccccn2)cc1 ZINC000103713037 178369186 /nfs/dbraw/zinc/36/91/86/178369186.db2.gz NZARTRVSGWULIX-GDNBJRDFSA-N 0 2 239.274 3.172 40 30 BGEBLN O=[N+]([O-])c1cc(/C=N\c2ccccc2)ccc1O ZINC000104217346 187804601 /nfs/dbraw/zinc/80/46/01/187804601.db2.gz YILSMUQWQWNQDW-ZROIWOOFSA-N 0 2 242.234 3.051 40 30 BGEBLN O=CC1=C(O)c2ccc3ccccc3c2CC1 ZINC000104352921 384825323 /nfs/dbraw/zinc/82/53/23/384825323.db2.gz KGCCQEWRQOUVEL-PKNBQFBNSA-N 0 2 224.259 3.411 40 30 BGEBLN FC(F)(F)C(Cl)N=Nc1ccccc1 ZINC000205924111 388585146 /nfs/dbraw/zinc/58/51/46/388585146.db2.gz PBESXTNDUVPZOK-AUWJEWJLSA-N 0 2 222.597 3.213 40 30 BGEBLN O/N=C(\Cl)c1cc(Cl)ccc1Cl ZINC000228913808 527590177 /nfs/dbraw/zinc/59/01/77/527590177.db2.gz VVRBHQNGPFMJEZ-XFFZJAGNSA-N 0 2 224.474 3.368 40 30 BGEBLN Oc1ccccc1C=Nc1ccccc1S ZINC000254309633 526369896 /nfs/dbraw/zinc/36/98/96/526369896.db2.gz RCDKQPLQNRHCGH-UHFFFAOYSA-N 0 2 229.304 3.432 40 30 BGEBLN ON=C(Cl)c1ccc(Cl)cc1Cl ZINC000255003939 527643393 /nfs/dbraw/zinc/64/33/93/527643393.db2.gz GXBVZCSCOBTMHS-UHFFFAOYSA-N 0 2 224.474 3.368 40 30 BGEBLN ON=C(Cl)c1c(Cl)cccc1Cl ZINC000256080917 527643820 /nfs/dbraw/zinc/64/38/20/527643820.db2.gz LXWQVTNZUIURFE-UHFFFAOYSA-N 0 2 224.474 3.368 40 30 BGEBLN O=[N+]([O-])c1cc(/C=N\C2CCCCC2)ccc1O ZINC000408904184 385377193 /nfs/dbraw/zinc/37/71/93/385377193.db2.gz GAIYRENJSTYBLQ-ZROIWOOFSA-N 0 2 248.282 3.052 40 30 BGEBLN