smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1ccc2c(c1)sc1sc3ccccc3c12 ZINC000000049653 384430790 /nfs/dbraw/zinc/43/07/90/384430790.db2.gz JHJWIJYPMMSYMQ-UHFFFAOYSA-N 0 0 240.352 5.269 50 5 BKBARN Clc1cccc2cc3c(Cl)cccc3cc12 ZINC000000390868 342685837 /nfs/dbraw/zinc/68/58/37/342685837.db2.gz SGUDFHYGRVFRTA-UHFFFAOYSA-N 0 0 247.124 5.300 50 5 BKBARN Clc1ccc(Cl)c2cc3ccccc3cc12 ZINC000000391714 363292624 /nfs/dbraw/zinc/29/26/24/363292624.db2.gz QGFHQIHSEPNVKV-UHFFFAOYSA-N 0 0 247.124 5.300 50 5 BKBARN Clc1c2ccccc2c(Cl)c2ccccc12 ZINC000000407116 180574228 /nfs/dbraw/zinc/57/42/28/180574228.db2.gz FKDIWXZNKAZCBY-UHFFFAOYSA-N 0 0 247.124 5.300 50 5 BKBARN c1ccc2c(c1)sc1c3ccccc3sc21 ZINC000000478664 183456176 /nfs/dbraw/zinc/45/61/76/183456176.db2.gz NXCSDJOTXUWERI-UHFFFAOYSA-N 0 0 240.352 5.269 50 5 BKBARN c1cc2c(ccc3ccc4ccccc4c23)s1 ZINC000000991449 383885160 /nfs/dbraw/zinc/88/51/60/383885160.db2.gz XRJUVKFVUBGLMG-UHFFFAOYSA-N 0 0 234.323 5.208 50 5 BKBARN c1cc2c(s1)c1ccccc1c1ccccc21 ZINC000000991450 383886587 /nfs/dbraw/zinc/88/65/87/383886587.db2.gz OGOOBRWCZLKZSV-UHFFFAOYSA-N 0 0 234.323 5.208 50 5 BKBARN c1cc2ccc3c(ccc4ccccc43)c2s1 ZINC000000991453 383885931 /nfs/dbraw/zinc/88/59/31/383885931.db2.gz FYSWUOGCANSBCW-UHFFFAOYSA-N 0 0 234.323 5.208 50 5 BKBARN Clc1ccc2ccc3cccc4ccc1c2c34 ZINC000001504543 342702049 /nfs/dbraw/zinc/70/20/49/342702049.db2.gz WNYHOOQHJMHHQW-UHFFFAOYSA-N 0 0 236.701 5.237 50 5 BKBARN c1ccc2c(c1)sc1c2ccc2ccccc12 ZINC000001570217 183455399 /nfs/dbraw/zinc/45/53/99/183455399.db2.gz YEUHHUCOSQOCIX-UHFFFAOYSA-N 0 0 234.323 5.208 50 5 in-vitro BKBARN c1cc2c3c4c5c-2cccc5ccc4ccc3c1 ZINC000001570229 183373258 /nfs/dbraw/zinc/37/32/58/183373258.db2.gz YEIHPPOCKIHUQJ-UHFFFAOYSA-N 0 0 226.278 5.127 50 5 in-vitro BKBARN Cc1cc2ccccc2c2ccc3ccccc3c12 ZINC000001599943 178297707 /nfs/dbraw/zinc/29/77/07/178297707.db2.gz GOHBXWHNJHENRX-UHFFFAOYSA-N 0 0 242.321 5.455 50 5 in-vitro BKBARN Cc1ccc2cc3ccc4ccccc4c3cc2c1 ZINC000001601909 342705256 /nfs/dbraw/zinc/70/52/56/342705256.db2.gz WUMGYHICFXGLAB-UHFFFAOYSA-N 0 0 242.321 5.455 50 5 in-vitro BKBARN Cc1cc2ccccc2c2cc3ccccc3cc12 ZINC000001601910 178297528 /nfs/dbraw/zinc/29/75/28/178297528.db2.gz WOIBRJNTTODOPT-UHFFFAOYSA-N 0 0 242.321 5.455 50 5 in-vitro BKBARN Cc1cccc2cc3c(ccc4ccccc43)cc12 ZINC000001601911 179228583 /nfs/dbraw/zinc/22/85/83/179228583.db2.gz IJGWKTGQVIDRLA-UHFFFAOYSA-N 0 0 242.321 5.455 50 5 in-vitro BKBARN Cc1ccc2cc3c(ccc4ccccc43)cc2c1 ZINC000001601912 350470950 /nfs/dbraw/zinc/47/09/50/350470950.db2.gz KYJPMPXTXCFCRM-UHFFFAOYSA-N 0 0 242.321 5.455 50 5 BKBARN Cc1ccc2c(ccc3cc4ccccc4cc32)c1 ZINC000001601915 342705334 /nfs/dbraw/zinc/70/53/34/342705334.db2.gz VYZKVUIQCRWXJH-UHFFFAOYSA-N 0 0 242.321 5.455 50 5 in-vitro BKBARN Cc1ccc2c(ccc3ccc4ccccc4c32)c1 ZINC000001632866 350562799 /nfs/dbraw/zinc/56/27/99/350562799.db2.gz HFBPJADWYSMWGU-UHFFFAOYSA-N 0 0 242.321 5.455 50 5 biogenic,in-vitro BKBARN c1ccc2cc3c(ccc4ccccc43)cc2c1 ZINC000001661474 183458188 /nfs/dbraw/zinc/45/81/88/183458188.db2.gz DXBHBZVCASKNBY-UHFFFAOYSA-N 0 0 228.294 5.146 50 5 in-vitro BKBARN Cc1c2ccccc2cc2c3ccccc3ccc12 ZINC000001661476 177637505 /nfs/dbraw/zinc/63/75/05/177637505.db2.gz DIIFUCUPDHMNIV-UHFFFAOYSA-N 0 0 242.321 5.455 50 5 in-vitro BKBARN c1ccc2c(c1)c1ccccc1c1ccccc21 ZINC000001688068 383923550 /nfs/dbraw/zinc/92/35/50/383923550.db2.gz SLGBZMMZGDRARJ-UHFFFAOYSA-N 0 0 228.294 5.146 50 5 in-vitro BKBARN c1ccc2c(c1)ccc1c3ccccc3ccc21 ZINC000001693315 387457805 /nfs/dbraw/zinc/45/78/05/387457805.db2.gz WDECIBYCCFPHNR-UHFFFAOYSA-N 0 0 228.294 5.146 50 5 in-vitro BKBARN Cc1cccc2ccc3ccc4ccccc4c3c12 ZINC000001697510 179227843 /nfs/dbraw/zinc/22/78/43/179227843.db2.gz MDYAQLRNUYAINB-UHFFFAOYSA-N 0 0 242.321 5.455 50 5 BKBARN Cc1ccc2ccc3c4ccccc4ccc3c2c1 ZINC000001722248 342711167 /nfs/dbraw/zinc/71/11/67/342711167.db2.gz JLIHUJWAXSZIHS-UHFFFAOYSA-N 0 0 242.321 5.455 50 5 in-vitro BKBARN Cc1cc2ccc3ccccc3c2c2ccccc12 ZINC000001722250 178297982 /nfs/dbraw/zinc/29/79/82/178297982.db2.gz PSEUAMGCKSRKQL-UHFFFAOYSA-N 0 0 242.321 5.455 50 5 BKBARN Fc1cc2c3ccccc3ccc2c2ccccc12 ZINC000001724368 180956246 /nfs/dbraw/zinc/95/62/46/180956246.db2.gz JBHMYABKQWIXDE-UHFFFAOYSA-N 0 0 246.284 5.285 50 5 BKBARN c1ccc2c(c1)sc1cc3ccccc3cc12 ZINC000002040909 383945961 /nfs/dbraw/zinc/94/59/61/383945961.db2.gz UWMISBRPSJFHIR-UHFFFAOYSA-N 0 0 234.323 5.208 50 5 BKBARN c1ccc2c(c1)sc1ccc3ccccc3c12 ZINC000002040922 183454985 /nfs/dbraw/zinc/45/49/85/183454985.db2.gz XZUMOEVHCZXMTR-UHFFFAOYSA-N 0 0 234.323 5.208 50 5 BKBARN c1ccc2c(c1)ccc1ccc3ccccc3c12 ZINC000002040927 383946265 /nfs/dbraw/zinc/94/62/65/383946265.db2.gz TUAHORSUHVUKBD-UHFFFAOYSA-N 0 0 228.294 5.146 50 5 in-vitro BKBARN c1ccc2cc3cc4ccccc4cc3cc2c1 ZINC000002041197 383946376 /nfs/dbraw/zinc/94/63/76/383946376.db2.gz IFLREYGFSNHWGE-UHFFFAOYSA-N 0 0 228.294 5.146 50 5 in-vitro BKBARN Cc1cc2c3ccccc3ccc2c2ccccc12 ZINC000002077483 178294904 /nfs/dbraw/zinc/29/49/04/178294904.db2.gz ASVDRLYVNFOSCI-UHFFFAOYSA-N 0 0 242.321 5.455 50 5 in-vitro BKBARN Cc1cc2cc3ccccc3cc2c2ccccc12 ZINC000002143276 178295625 /nfs/dbraw/zinc/29/56/25/178295625.db2.gz NYTXDSVUTXAPTH-UHFFFAOYSA-N 0 0 242.321 5.455 50 5 in-vitro BKBARN CCCCc1ccc2cc3ccccc3cc2c1 ZINC000002169467 169024812 /nfs/dbraw/zinc/02/48/12/169024812.db2.gz SGHGTABSBRRVLL-UHFFFAOYSA-N 0 0 234.342 5.336 50 5 BKBARN CC(C)(C)c1ccc2cc3ccccc3cc2c1 ZINC000002242726 187245239 /nfs/dbraw/zinc/24/52/39/187245239.db2.gz WBPXZSIKOVBSAS-UHFFFAOYSA-N 0 0 234.342 5.291 50 5 BKBARN Cc1ccc2ccc3ccc4ccccc4c3c2c1 ZINC000002530742 178970567 /nfs/dbraw/zinc/97/05/67/178970567.db2.gz BJUXRTTZOOHUQP-UHFFFAOYSA-N 0 0 242.321 5.455 50 5 BKBARN Cc1cccc2c1ccc1ccc3ccccc3c12 ZINC000002530743 179226045 /nfs/dbraw/zinc/22/60/45/179226045.db2.gz SBDIEAITSKXPKN-UHFFFAOYSA-N 0 0 242.321 5.455 50 5 BKBARN Cc1cccc2c1ccc1cc3ccccc3cc12 ZINC000002530746 179225972 /nfs/dbraw/zinc/22/59/72/179225972.db2.gz VXYNNEYZRYFXBG-UHFFFAOYSA-N 0 0 242.321 5.455 50 5 in-vitro BKBARN Cc1cccc2ccc3cc4ccccc4cc3c12 ZINC000002530747 179228696 /nfs/dbraw/zinc/22/86/96/179228696.db2.gz MWMBCXXTFFHALK-UHFFFAOYSA-N 0 0 242.321 5.455 50 5 in-vitro BKBARN Cc1cccc2c1ccc1c3ccccc3ccc21 ZINC000002558813 179225447 /nfs/dbraw/zinc/22/54/47/179225447.db2.gz LQKGSLMFGWWLIU-UHFFFAOYSA-N 0 0 242.321 5.455 50 5 in-vitro BKBARN Cc1ccc2c(ccc3c4ccccc4ccc23)c1 ZINC000002558814 342724113 /nfs/dbraw/zinc/72/41/13/342724113.db2.gz PJVVBVYEMMJZCY-UHFFFAOYSA-N 0 0 242.321 5.455 50 5 in-vitro BKBARN Cc1cccc2ccc3c4ccccc4ccc3c12 ZINC000002558815 179228122 /nfs/dbraw/zinc/22/81/22/179228122.db2.gz BLVHWJCLSMYFMT-UHFFFAOYSA-N 0 0 242.321 5.455 50 5 in-vitro BKBARN CCCCc1cc2ccccc2c2ccccc12 ZINC000002565527 169017750 /nfs/dbraw/zinc/01/77/50/169017750.db2.gz BBQLNZRCZBCVPI-UHFFFAOYSA-N 0 0 234.342 5.336 50 5 BKBARN Cc1cc2cc3cc(C)c(C)cc3cc2cc1C ZINC000002572495 178295999 /nfs/dbraw/zinc/29/59/99/178295999.db2.gz JGJWRGCEYNJFQJ-UHFFFAOYSA-N 0 0 234.342 5.227 50 5 BKBARN Cc1cc2ccc3cc(C)cc4ccc(c1)c2c34 ZINC000002583664 178297626 /nfs/dbraw/zinc/29/76/26/178297626.db2.gz GSKHIRFMTJUBSM-UHFFFAOYSA-N 0 0 230.310 5.201 50 5 BKBARN CC(C)CCc1c2ccccc2cc2ccccc21 ZINC000003106186 342730414 /nfs/dbraw/zinc/73/04/14/342730414.db2.gz JFGBXBLNBWLSLO-UHFFFAOYSA-N 0 0 248.369 5.582 50 5 BKBARN CC(C)c1c2ccccc2cc2ccccc21 ZINC000003106199 167554396 /nfs/dbraw/zinc/55/43/96/167554396.db2.gz LQRJPEHNMOASNZ-UHFFFAOYSA-N 0 0 220.315 5.116 50 5 BKBARN Cc1ccc(C)c2cc3c(C)ccc(C)c3cc12 ZINC000003122136 356367137 /nfs/dbraw/zinc/36/71/37/356367137.db2.gz OCFNRIXVFFNDKR-UHFFFAOYSA-N 0 0 234.342 5.227 50 5 BKBARN Cc1ccc(C)c2c(C)c3c(C)ccc(C)c3cc12 ZINC000003122137 178504828 /nfs/dbraw/zinc/50/48/28/178504828.db2.gz HNVBPUSFQGBRBB-UHFFFAOYSA-N 0 0 248.369 5.535 50 5 BKBARN CCCCCc1cc2ccccc2c2ccccc12 ZINC000003132643 168748915 /nfs/dbraw/zinc/74/89/15/168748915.db2.gz UQZRADYVCAKDRA-UHFFFAOYSA-N 0 0 248.369 5.726 50 5 BKBARN CC(C)Cc1cc2ccccc2c2ccccc12 ZINC000003161095 346869006 /nfs/dbraw/zinc/86/90/06/346869006.db2.gz LORITKUURMONKB-UHFFFAOYSA-N 0 0 234.342 5.192 50 5 BKBARN c1c2ccccc2c2cc3ccccc3sc1-2 ZINC000003351108 388375587 /nfs/dbraw/zinc/37/55/87/388375587.db2.gz NUOLRQLMGRGLCV-UHFFFAOYSA-N 0 0 234.323 5.159 50 5 BKBARN Cc1ccc2c3ccccc3c3ccccc3c2c1 ZINC000068568934 178967038 /nfs/dbraw/zinc/96/70/38/178967038.db2.gz AFSGCRGBKICCFF-UHFFFAOYSA-N 0 0 242.321 5.455 50 5 BKBARN Cc1ccc2c(ccc3c(C)c(C)ccc32)c1C ZINC000068569599 383999063 /nfs/dbraw/zinc/99/90/63/383999063.db2.gz DITJBQCJBITETN-UHFFFAOYSA-N 0 0 234.342 5.227 50 5 BKBARN Clc1cc2cc3ccccc3cc2cc1Cl ZINC000071784963 387286230 /nfs/dbraw/zinc/28/62/30/387286230.db2.gz NRMXAJPZWJTBKE-UHFFFAOYSA-N 0 0 247.124 5.300 50 5 BKBARN C/C=C\c1cc2ccccc2c2ccccc12 ZINC000071787016 356374652 /nfs/dbraw/zinc/37/46/52/356374652.db2.gz ISCZIAZISMKOJW-UQCOIBPSSA-N 0 0 218.299 5.026 50 5 BKBARN C/C=C/c1cc2ccccc2c2ccccc12 ZINC000071787017 387287327 /nfs/dbraw/zinc/28/73/27/387287327.db2.gz ISCZIAZISMKOJW-FARCUNLSSA-N 0 0 218.299 5.026 50 5 BKBARN FC(F)(F)c1c2ccccc2cc2ccccc21 ZINC000077011756 384392658 /nfs/dbraw/zinc/39/26/58/384392658.db2.gz RMHPWQJEUXDWJE-UHFFFAOYSA-N 0 0 246.231 5.012 50 5 BKBARN c1cc2ccc3c4sccc4ccc3c2s1 ZINC000086032106 183376142 /nfs/dbraw/zinc/37/61/42/183376142.db2.gz MOZTVOICZIVCFC-UHFFFAOYSA-N 0 0 240.352 5.269 50 5 BKBARN