smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name S=c1[n-]nc(-c2cccs2)n1[C@H]1CCc2ccccc21 ZINC000004772676 170014573 /nfs/dbraw/zinc/01/45/73/170014573.db2.gz PYRZBHKNBJLCOR-LBPRGKRZSA-N -1 1 299.424 4.205 40 0 CIABMM Cc1ccc(NCc2ccc([O-])c(Cl)c2)cc1C ZINC000043476832 175054414 /nfs/dbraw/zinc/05/44/14/175054414.db2.gz HUGDXRYKPKOQHX-UHFFFAOYSA-N -1 1 261.752 4.275 40 0 CIABMM CCOc1ccc(NCc2ccc([O-])c(Cl)c2)cc1 ZINC000043476669 175054660 /nfs/dbraw/zinc/05/46/60/175054660.db2.gz OPMAGFDQOBMJED-UHFFFAOYSA-N -1 1 277.751 4.056 40 0 CIABMM Cc1ccc(C)c(NCc2ccc([O-])c(Cl)c2)c1 ZINC000043476961 175054858 /nfs/dbraw/zinc/05/48/58/175054858.db2.gz QUTAACKTXUIGNO-UHFFFAOYSA-N -1 1 261.752 4.275 40 0 CIABMM Cc1ccc([O-])c(C(=O)c2ccc(Cl)c(Cl)c2)c1 ZINC000001600350 567839451 /nfs/dbraw/zinc/83/94/51/567839451.db2.gz POGCHIPMLALUQZ-UHFFFAOYSA-N -1 1 281.138 4.238 40 0 CIABMM CC(C)(C)n1c(=S)[n-]nc1C12CC3CC(CC(C3)C1)C2 ZINC000036611314 567861430 /nfs/dbraw/zinc/86/14/30/567861430.db2.gz QOXYGIQLMSNKBQ-UHFFFAOYSA-N -1 1 291.464 4.163 40 0 CIABMM CCc1ccc2nccc(Nc3cccc(C(=O)[O-])c3)c2c1 ZINC000062719698 567897744 /nfs/dbraw/zinc/89/77/44/567897744.db2.gz HBJKLHVXWKQLGH-UHFFFAOYSA-N -1 1 292.338 4.239 40 0 CIABMM Cc1cnc(Nc2ccc(C3CCCCC3)cc2)[n-]c1=O ZINC000408983026 567933844 /nfs/dbraw/zinc/93/38/44/567933844.db2.gz ZWMIJINWHIZIMF-UHFFFAOYSA-N -1 1 283.375 4.282 40 0 CIABMM COc1cc2scc(Cl)c2c(Br)c1[O-] ZINC000228953194 570251547 /nfs/dbraw/zinc/25/15/47/570251547.db2.gz HPHLJVTZTCLHDM-UHFFFAOYSA-N -1 1 293.569 4.031 40 0 CIABMM [O-]c1c(Cl)cc(Br)cc1Cc1ccccc1 ZINC000057352719 566979447 /nfs/dbraw/zinc/97/94/47/566979447.db2.gz HTTLFUGJOFVVDT-UHFFFAOYSA-N -1 1 297.579 4.399 40 0 CIABMM [O-]c1c(Br)cc(Cl)cc1Cc1ccccc1 ZINC000057352718 566980134 /nfs/dbraw/zinc/98/01/34/566980134.db2.gz JHBHZWWBSKPQJF-UHFFFAOYSA-N -1 1 297.579 4.399 40 0 CIABMM [O-]c1ccc(Cl)cc1-c1cc(C(F)(F)C(F)F)no1 ZINC000006505499 170207954 /nfs/dbraw/zinc/20/79/54/170207954.db2.gz PDGANJZDCRNMAN-UHFFFAOYSA-N -1 1 295.619 4.058 40 0 CIABMM S=c1[n-]nc(C2CCCCC2)n1Cc1ccccc1 ZINC000006668653 170224539 /nfs/dbraw/zinc/22/45/39/170224539.db2.gz XILSEGNRZUYELB-UHFFFAOYSA-N -1 1 273.405 4.037 40 0 CIABMM CCC(=O)Nc1ccc(-c2nc3ccccc3s2)c([O-])c1 ZINC000020158435 171039982 /nfs/dbraw/zinc/03/99/82/171039982.db2.gz BYZYPNMKRCPQIF-UHFFFAOYSA-N -1 1 298.367 4.017 40 0 CIABMM Cc1noc2c1-c1ccccc1O[C@H](c1ccc(C)cc1)[N-]2 ZINC000020636211 171268380 /nfs/dbraw/zinc/26/83/80/171268380.db2.gz ZNCLQBXMGCWTCY-QGZVFWFLSA-N -1 1 292.338 4.462 40 0 CIABMM Cc1ccc(C)c2c(Nc3ccc(C(=O)[O-])cc3)ccnc12 ZINC000078401427 177337966 /nfs/dbraw/zinc/33/79/66/177337966.db2.gz MDCQTZNKUMXKHH-UHFFFAOYSA-N -1 1 292.338 4.293 40 0 CIABMM CCCCC(=O)c1ccc([O-])c(-c2ccccc2)c1 ZINC000069593747 570247341 /nfs/dbraw/zinc/24/73/41/570247341.db2.gz JEHIBLKJVDUTQY-UHFFFAOYSA-N -1 1 254.329 4.432 40 0 CIABMM Cc1noc2c1-c1ccccc1O[C@@H](c1ccc(C)cc1)[N-]2 ZINC000020636214 171268169 /nfs/dbraw/zinc/26/81/69/171268169.db2.gz ZNCLQBXMGCWTCY-KRWDZBQOSA-N -1 1 292.338 4.462 40 0 CIABMM CCCCCOc1ccc(NC(=O)c2ccccc2[O-])cc1 ZINC000059474398 567956380 /nfs/dbraw/zinc/95/63/80/567956380.db2.gz GHPKXRVFIMCRCA-UHFFFAOYSA-N -1 1 299.370 4.214 40 0 CIABMM CC(C)c1oc2ccccc2c1C(=O)c1ccc([O-])cc1 ZINC000001760376 567843092 /nfs/dbraw/zinc/84/30/92/567843092.db2.gz XAQBOJLRKOBRFJ-UHFFFAOYSA-N -1 1 280.323 4.493 40 0 in-vitro CIABMM CCN(C(=O)c1cc2ccccc2cc1[O-])c1ccccc1 ZINC000001670128 567937475 /nfs/dbraw/zinc/93/74/75/567937475.db2.gz LMYXBDZYOSAFCM-UHFFFAOYSA-N -1 1 291.350 4.212 40 0 CIABMM Cc1ccc(C)c2c(Nc3cccc(C(=O)[O-])c3)ccnc12 ZINC000078401430 177338216 /nfs/dbraw/zinc/33/82/16/177338216.db2.gz HKPVFVGINOJVDA-UHFFFAOYSA-N -1 1 292.338 4.293 40 0 CIABMM [O-]c1ccc(Cl)cc1-c1cc(C(F)(F)C(F)F)on1 ZINC000008306404 567948218 /nfs/dbraw/zinc/94/82/18/567948218.db2.gz ABKSQOQWLREKRE-UHFFFAOYSA-N -1 1 295.619 4.058 40 0 CIABMM S=c1[n-]nc(-c2cccs2)n1[C@@H]1CCc2ccccc21 ZINC000004772677 170014824 /nfs/dbraw/zinc/01/48/24/170014824.db2.gz PYRZBHKNBJLCOR-GFCCVEGCSA-N -1 1 299.424 4.205 40 0 CIABMM [O-]c1c(Cl)cc(Cl)cc1Cc1ccccc1 ZINC000005933713 170157548 /nfs/dbraw/zinc/15/75/48/170157548.db2.gz MJTIYXIISJNFMG-UHFFFAOYSA-N -1 1 253.128 4.290 40 0 CIABMM CCc1ccccc1NCc1ccc([O-])c(Cl)c1 ZINC000043476918 175055004 /nfs/dbraw/zinc/05/50/04/175055004.db2.gz KBDYVULXJGQVMZ-UHFFFAOYSA-N -1 1 261.752 4.220 40 0 CIABMM Cc1ccc2c(Nc3ccccc3C(=O)[O-])ccnc2c1C ZINC000078401419 177337787 /nfs/dbraw/zinc/33/77/87/177337787.db2.gz ACQLDTMFZIMKNW-UHFFFAOYSA-N -1 1 292.338 4.293 40 0 CIABMM CCCCCC(=O)c1ccc([O-])c2nc(C)ccc12 ZINC000019681001 567878511 /nfs/dbraw/zinc/87/85/11/567878511.db2.gz SWLUPCMGEJORQA-UHFFFAOYSA-N -1 1 257.333 4.012 40 0 CIABMM Cn1c(=S)[n-]nc1-c1ccc(-c2ccc(Cl)cc2)o1 ZINC000228927981 570372974 /nfs/dbraw/zinc/37/29/74/570372974.db2.gz GVIAJXZJPDJZJW-UHFFFAOYSA-N -1 1 291.763 4.058 40 0 CIABMM Cc1ccc(NCc2ccc([O-])c(Cl)c2)c(C)c1 ZINC000043476613 175054406 /nfs/dbraw/zinc/05/44/06/175054406.db2.gz XVWYWRXUNVFXOL-UHFFFAOYSA-N -1 1 261.752 4.275 40 0 CIABMM Cc1cccc(NCc2ccc([O-])c(Cl)c2)c1C ZINC000043476956 175054725 /nfs/dbraw/zinc/05/47/25/175054725.db2.gz FSZWHAXVNSOWDX-UHFFFAOYSA-N -1 1 261.752 4.275 40 0 CIABMM Cc1ccc2c(Nc3cccc(C(=O)[O-])c3)ccnc2c1C ZINC000045928578 175386953 /nfs/dbraw/zinc/38/69/53/175386953.db2.gz VSYKQQMZLGPVFU-UHFFFAOYSA-N -1 1 292.338 4.293 40 0 CIABMM Cc1ccc(C)c2c(Nc3ccccc3C(=O)[O-])ccnc12 ZINC000078401432 177338115 /nfs/dbraw/zinc/33/81/15/177338115.db2.gz QOBRRTUZXGOGGV-UHFFFAOYSA-N -1 1 292.338 4.293 40 0 CIABMM CCCCOc1ccccc1-c1nc2ccccc2c(=O)[n-]1 ZINC000575410832 566932238 /nfs/dbraw/zinc/93/22/38/566932238.db2.gz DYIWDLWKJWNHAM-UHFFFAOYSA-N -1 1 294.354 4.181 40 0 CIABMM COc1cc(-c2nc3ccccc3s2)cc(Cl)c1[O-] ZINC000008109306 567078985 /nfs/dbraw/zinc/07/89/85/567078985.db2.gz PZTNHOIPCFVFIJ-UHFFFAOYSA-N -1 1 291.759 4.331 40 0 CIABMM O=C(Nc1ccccc1-c1ccccc1)c1ccccc1[O-] ZINC000020260140 171116328 /nfs/dbraw/zinc/11/63/28/171116328.db2.gz QUXDGLXARULUEL-UHFFFAOYSA-N -1 1 289.334 4.312 40 0 CIABMM Cc1ccc2c(Nc3ccc(C(=O)[O-])cc3)ccnc2c1C ZINC000045928574 175387000 /nfs/dbraw/zinc/38/70/00/175387000.db2.gz JRGWBWAQVSCCLR-UHFFFAOYSA-N -1 1 292.338 4.293 40 0 CIABMM O=c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[n-]o1 ZINC000071976562 176306830 /nfs/dbraw/zinc/30/68/30/176306830.db2.gz SNYZHGCRQYOWQV-UHFFFAOYSA-N -1 1 297.154 4.085 40 0 CIABMM CCc1ccc2nccc(Nc3ccc(C(=O)[O-])cc3)c2c1 ZINC000062719690 567897725 /nfs/dbraw/zinc/89/77/25/567897725.db2.gz APEHZRWTIIOTHB-UHFFFAOYSA-N -1 1 292.338 4.239 40 0 CIABMM [O-]c1ccc(CNc2ccc(F)c(Cl)c2)cc1Cl ZINC000048727953 567924191 /nfs/dbraw/zinc/92/41/91/567924191.db2.gz DSCRAVJDYFDDEW-UHFFFAOYSA-N -1 1 286.133 4.450 40 0 CIABMM Cc1cc(C)c(C(=O)Nc2ccc([O-])c(Cl)c2)c(C)c1 ZINC000026787344 567950271 /nfs/dbraw/zinc/95/02/71/567950271.db2.gz GWGZLHAPXXCYCA-UHFFFAOYSA-N -1 1 289.762 4.223 40 0 CIABMM Cc1cc(C)c2nccc(Nc3cccc(C(=O)[O-])c3)c2c1 ZINC000078401423 177338237 /nfs/dbraw/zinc/33/82/37/177338237.db2.gz BCZRNAHHXBDNAY-UHFFFAOYSA-N -1 1 292.338 4.293 40 0 CIABMM [O-]c1cc(Cl)ccc1-c1nc2ccccc2s1 ZINC000001420828 567837095 /nfs/dbraw/zinc/83/70/95/567837095.db2.gz SUNZOUNQHJKFPC-UHFFFAOYSA-N -1 1 261.733 4.322 40 0 CIABMM [O-]c1cc(Cl)c(OCc2ccccc2)cc1Cl ZINC000022116071 171353469 /nfs/dbraw/zinc/35/34/69/171353469.db2.gz QOPGSPUENLTKOD-UHFFFAOYSA-N -1 1 269.127 4.278 40 0 CIABMM [O-]c1c(Cl)cc(O)c(Cl)c1-c1ccccc1 ZINC000001579944 567838436 /nfs/dbraw/zinc/83/84/36/567838436.db2.gz NDNIJEKUYWOJMU-UHFFFAOYSA-N -1 1 255.100 4.072 40 0 CIABMM [O-]c1cc(Cl)c(O)c(-c2ccccc2)c1Cl ZINC000001579944 567838437 /nfs/dbraw/zinc/83/84/37/567838437.db2.gz NDNIJEKUYWOJMU-UHFFFAOYSA-N -1 1 255.100 4.072 40 0 CIABMM Cc1ccccc1C(=O)c1ccc([O-])c2ccccc12 ZINC000001715297 567842531 /nfs/dbraw/zinc/84/25/31/567842531.db2.gz VEBGGGTZYKQTIV-UHFFFAOYSA-N -1 1 262.308 4.085 40 0 CIABMM CCc1ccc(NCc2ccc([O-])c(Cl)c2)cc1 ZINC000043476912 175054720 /nfs/dbraw/zinc/05/47/20/175054720.db2.gz KOWJJSKCMHZTFK-UHFFFAOYSA-N -1 1 261.752 4.220 40 0 CIABMM CCc1ccc2nccc(Nc3ccccc3C(=O)[O-])c2c1 ZINC000078401440 177338088 /nfs/dbraw/zinc/33/80/88/177338088.db2.gz GHMWEYOHWBTCAQ-UHFFFAOYSA-N -1 1 292.338 4.239 40 0 CIABMM CCn1c(=S)[n-]nc1-c1cc2cc(Cl)ccc2o1 ZINC000006451386 170202352 /nfs/dbraw/zinc/20/23/52/170202352.db2.gz DUUPERZXHWDWCZ-UHFFFAOYSA-N -1 1 279.752 4.027 40 0 CIABMM Cc1cc(C)c2nccc(Nc3ccccc3C(=O)[O-])c2c1 ZINC000078401425 177337997 /nfs/dbraw/zinc/33/79/97/177337997.db2.gz FQLWGAZBNRMHDA-UHFFFAOYSA-N -1 1 292.338 4.293 40 0 CIABMM Cc1cc(C)c2nccc(Nc3ccc(C(=O)[O-])cc3)c2c1 ZINC000078401422 177338189 /nfs/dbraw/zinc/33/81/89/177338189.db2.gz HLXXIJVJFQPIDA-UHFFFAOYSA-N -1 1 292.338 4.293 40 0 CIABMM O=c1c2ccccc2[nH]c([O-])c1CCCC1CCCCC1 ZINC000011329229 567951486 /nfs/dbraw/zinc/95/14/86/567951486.db2.gz MYEOTJDGYRQIFA-UHFFFAOYSA-N -1 1 285.387 4.137 40 0 CIABMM O=c1[nH]c2ccccc2c([O-])c1CCCC1CCCCC1 ZINC000011329229 567951487 /nfs/dbraw/zinc/95/14/87/567951487.db2.gz MYEOTJDGYRQIFA-UHFFFAOYSA-N -1 1 285.387 4.137 40 0 CIABMM