smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1ccc2c(O)c3ccoc3c(Br)c2o1 ZINC000095596020 185015732 /nfs/dbraw/zinc/01/57/32/185015732.db2.gz DAFQCWSMBDPZDF-UHFFFAOYSA-N 0 2 281.061 3.007 1 0 CGAFLN CC(=O)c1cc(-c2c(C)[nH]n(-c3ccccc3)c2=O)oc1C ZINC000071281702 176108877 /nfs/dbraw/zinc/10/88/77/176108877.db2.gz OMGDRQBAGOKNOZ-UHFFFAOYSA-N 0 2 296.326 3.245 1 0 CGAFLN O=c1[nH]c2cccc(-c3ccc(F)cc3)c2cc1O ZINC000096927032 185130856 /nfs/dbraw/zinc/13/08/56/185130856.db2.gz WRAWUAGEXUFULL-UHFFFAOYSA-N 0 2 255.248 3.040 1 0 CGAFLN CCc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O ZINC000005686717 170128770 /nfs/dbraw/zinc/12/87/70/170128770.db2.gz PXKLQJSEYICHEO-UHFFFAOYSA-N 0 2 285.372 3.160 3 0 CGAFLN O=c1cc(CCc2ccccc2)oc2cc(O)ccc12 ZINC000014503976 560221973 /nfs/dbraw/zinc/22/19/73/560221973.db2.gz QVPPGYBSJQCGTN-UHFFFAOYSA-N 0 2 266.296 3.284 1 0 biogenic,in-vitro CGAFLN O=c1[nH]c2ccccc2c(-c2ccc(F)cc2)c1O ZINC000096927035 185131184 /nfs/dbraw/zinc/13/11/84/185131184.db2.gz HWLFFZSGMUOCNF-UHFFFAOYSA-N 0 2 255.248 3.040 1 0 CGAFLN O=c1cc(-c2ccsc2)cc(-c2ccccc2)n1O ZINC000095564348 185010482 /nfs/dbraw/zinc/01/04/82/185010482.db2.gz GUPMSIYZMWVFNE-UHFFFAOYSA-N 0 2 269.325 3.481 1 0 CGAFLN CCCCCc1[nH]c2ccccc2c(=O)c1C(=O)OCC ZINC000040393946 174252919 /nfs/dbraw/zinc/25/29/19/174252919.db2.gz MVDMDQQBVNUKSG-UHFFFAOYSA-N 0 2 287.359 3.438 1 0 CGAFLN Cc1cc(=O)oc2cc3oc4c(c3c(O)c12)CCCC4 ZINC000027518448 171518857 /nfs/dbraw/zinc/51/88/57/171518857.db2.gz GADMKJPVAMELSD-UHFFFAOYSA-N 0 2 270.284 3.432 1 0 CGAFLN O=C([O-])c1cn2c(ccc3ccc(C(F)(F)F)cc32)[nH+]1 ZINC000040619938 174354176 /nfs/dbraw/zinc/35/41/76/174354176.db2.gz UTPMLGAINJAXSX-UHFFFAOYSA-N 0 2 280.205 3.205 1 0 CGAFLN O=c1[nH]c2c(cccc2-c2ccc(F)cc2)cc1O ZINC000096927034 185130673 /nfs/dbraw/zinc/13/06/73/185130673.db2.gz GHTVVDAOIISYKC-UHFFFAOYSA-N 0 2 255.248 3.040 1 0 CGAFLN CC[C@@H]1Oc2ccn(O)c(=O)c2[C@H]2[C@H](C)C[C@H](C)C[C@]12C ZINC000038439601 174141976 /nfs/dbraw/zinc/14/19/76/174141976.db2.gz KRTBGHXNQMTBCL-FHSYMAMWSA-N 0 2 291.391 3.413 1 0 CGAFLN O=C(O)O[C@@]12CCCCC[C@@H]1C(=O)[C@@H]1CCCC[C@@H]12 ZINC000005566920 170114293 /nfs/dbraw/zinc/11/42/93/170114293.db2.gz BOCCQGYRMHHMSH-NWJSVONSSA-N 0 2 266.337 3.389 1 0 CGAFLN O=c1cc(-c2ccc(F)c(F)c2)oc2cc(O)cc(O)c12 ZINC000072177688 176334037 /nfs/dbraw/zinc/33/40/37/176334037.db2.gz BRBZAOQGHDVSQA-UHFFFAOYSA-N 0 2 290.221 3.149 1 0 CGAFLN O=c1cc(-c2ccccc2)[nH]c2ccc(S)cc12 ZINC000005593719 170117374 /nfs/dbraw/zinc/11/73/74/170117374.db2.gz FAAISGQQWPATSD-UHFFFAOYSA-N 0 2 253.326 3.484 1 0 CGAFLN CCC1=NN(c2ccc(F)cc2)C(=O)[C@H]1Oc1ccccc1 ZINC000045300286 175355164 /nfs/dbraw/zinc/35/51/64/175355164.db2.gz LHGCDIGFIBRMBP-INIZCTEOSA-N 0 2 298.317 3.386 1 0 CGAFLN COc1ccccc1-c1coc2cc(O)c(C)c(=O)c-2c1O ZINC000014815046 560226515 /nfs/dbraw/zinc/22/65/15/560226515.db2.gz MNTFQBBYPKFUJE-UHFFFAOYSA-N 0 2 298.294 3.188 1 0 biogenic,in-vitro CGAFLN O=c1nc(-c2ccc(Oc3ccccc3)cc2)[nH]o1 ZINC000096909324 185128709 /nfs/dbraw/zinc/12/87/09/185128709.db2.gz ZABBRQNZGWLNAN-UHFFFAOYSA-N 0 2 254.245 3.235 1 0 CGAFLN CC(C)c1ccccc1NC(=O)CCc1n[nH]c(=S)o1 ZINC000005733807 170135311 /nfs/dbraw/zinc/13/53/11/170135311.db2.gz DWWDYKFQMUISQW-UHFFFAOYSA-N 0 2 291.376 3.427 1 0 CGAFLN CCOC(=O)c1cc(=O)c2c3[nH]c(C)c(C)c3cc(C)c2[nH]1 ZINC000004626513 169991832 /nfs/dbraw/zinc/99/18/32/169991832.db2.gz LIIZEDDUZSXQRG-UHFFFAOYSA-N 0 2 298.342 3.111 1 0 CGAFLN Cc1c(O)c(=O)[nH]c2cc(-c3ccc(F)cc3)ccc12 ZINC000096923950 185130884 /nfs/dbraw/zinc/13/08/84/185130884.db2.gz OPNXLTFTCNOERW-UHFFFAOYSA-N 0 2 269.275 3.348 1 0 CGAFLN Cc1cc(=O)oc2cc(O)c3c4c(oc3c12)CCCC4 ZINC000040566790 174337871 /nfs/dbraw/zinc/33/78/71/174337871.db2.gz AKYIDQJLYQSAHW-UHFFFAOYSA-N 0 2 270.284 3.432 1 0 CGAFLN Nc1nc2c(c(-c3ccccc3)n1)Cc1ccccc1-2 ZINC000028125236 171548518 /nfs/dbraw/zinc/54/85/18/171548518.db2.gz UWHWGZQVQROQEV-UHFFFAOYSA-N 0 2 259.312 3.297 1 0 CGAFLN O=c1c(-c2cccc(F)c2)coc2cc(O)ccc12 ZINC000045316496 175357775 /nfs/dbraw/zinc/35/77/75/175357775.db2.gz FJUORDALKHVXDF-UHFFFAOYSA-N 0 2 256.232 3.305 1 0 CGAFLN COc1cc(O)cc2oc(-c3ccccc3)c(OC)c(=O)c12 ZINC000028346780 560091754 /nfs/dbraw/zinc/09/17/54/560091754.db2.gz BUNIGAWIPPRWMH-UHFFFAOYSA-N 0 2 298.294 3.183 1 0 biogenic,in-vitro CGAFLN CCc1ccc2c(Cl)cc3[nH+]c(C(=O)[O-])cn3c2c1 ZINC000040619941 174354286 /nfs/dbraw/zinc/35/42/86/174354286.db2.gz MOGDFRFUWTZDJP-UHFFFAOYSA-N 0 2 274.707 3.402 1 0 CGAFLN COc1ccc(-c2coc3cc(O)ccc3c2=O)c(OC)c1 ZINC000006145666 170179309 /nfs/dbraw/zinc/17/93/09/170179309.db2.gz SSRCYGATNWFTBJ-UHFFFAOYSA-N 0 2 298.294 3.183 3 0 in-vitro CGAFLN CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3)[C@]1(C)C2 ZINC000028135139 171548712 /nfs/dbraw/zinc/54/87/12/171548712.db2.gz BTMLDEFXAAGOSN-GVDBMIGSSA-N 0 2 274.360 3.189 1 0 CGAFLN S=C(NCCC1=CCCCC1)Nc1nccs1 ZINC000027561725 581099727 /nfs/dbraw/zinc/09/97/27/581099727.db2.gz JEEQHOFOHFXNGK-UHFFFAOYSA-N 0 2 267.423 3.320 1 0 CGAFLN O=c1cc(-c2ccc(F)cc2)oc2cc(O)ccc12 ZINC000087722925 304816838 /nfs/dbraw/zinc/81/68/38/304816838.db2.gz QYMCHAPZDGUGJB-UHFFFAOYSA-N 0 2 256.232 3.305 1 0 CGAFLN O=c1c2ccc(O)cc2occ1-c1ccc(F)cc1F ZINC000045289467 175354188 /nfs/dbraw/zinc/35/41/88/175354188.db2.gz NDBCHKGMGDKTQE-UHFFFAOYSA-N 0 2 274.222 3.444 1 0 CGAFLN CCOC(=O)c1nc(=O)c2c(C)c(CC(C)C)sc2[nH]1 ZINC000039240748 174166984 /nfs/dbraw/zinc/16/69/84/174166984.db2.gz KVJLQCCMHVWRHJ-UHFFFAOYSA-N 0 2 294.376 3.081 1 0 CGAFLN O=c1[nH]c2ccc(-c3ccc(F)cc3)cc2cc1O ZINC000096927033 185131540 /nfs/dbraw/zinc/13/15/40/185131540.db2.gz CZOVCISUSZAKBD-UHFFFAOYSA-N 0 2 255.248 3.040 1 0 CGAFLN C[C@@H]1C[C@H](C)[C@H]2c3c(ccn(O)c3=O)O[C@H](C)[C@@]2(C)C1 ZINC000038340758 174140423 /nfs/dbraw/zinc/14/04/23/174140423.db2.gz YXWXVUSGNDTEJY-LRXDAGSUSA-N 0 2 277.364 3.022 1 0 CGAFLN O=C(O)O[C@@]12CCCCC[C@H]1C(=O)[C@@H]1CCCC[C@@H]12 ZINC000005566966 170114352 /nfs/dbraw/zinc/11/43/52/170114352.db2.gz BOCCQGYRMHHMSH-OXJKWZBOSA-N 0 2 266.337 3.389 1 0 CGAFLN