smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CCC1OCCO1)c1ccc(F)c(F)c1 ZINC000015441251 344203814 /nfs/dbraw/zinc/20/38/14/344203814.db2.gz BAQVKFWFMLAPDA-UHFFFAOYSA-N 0 0 242.221 2.301 30 0 BEACRN OCC1CCC(O[C@H]2CCCCO2)CC1 ZINC000090697473 183040834 /nfs/dbraw/zinc/04/08/34/183040834.db2.gz KFVPDYTZZTZGFJ-MCIGGMRASA-N 0 0 214.305 2.081 30 0 BEACRN OCC1CCC(O[C@@H]2CCCCO2)CC1 ZINC000090697474 183041424 /nfs/dbraw/zinc/04/14/24/183041424.db2.gz KFVPDYTZZTZGFJ-HTAVTVPLSA-N 0 0 214.305 2.081 30 0 BEACRN C[S@](=O)c1ccccc1C(F)(F)F ZINC000067801384 383940178 /nfs/dbraw/zinc/94/01/78/383940178.db2.gz TXEMELDKEHNGLC-CYBMUJFWSA-N 0 0 208.204 2.443 30 0 BEACRN Fc1ccc(Cl)c(OCC2OCCO2)c1 ZINC000095733982 386544170 /nfs/dbraw/zinc/54/41/70/386544170.db2.gz TVWQLFZZPYPUHM-UHFFFAOYSA-N 0 0 232.638 2.231 30 0 BEACRN Cn1cccc1[C@@H](O)c1cc(F)cc(F)c1 ZINC000095727731 387000080 /nfs/dbraw/zinc/00/00/80/387000080.db2.gz RXUMHROKUIBNHP-LBPRGKRZSA-N 0 0 223.222 2.385 30 0 BEACRN CNc1ccccc1I ZINC000020359023 173483054 /nfs/dbraw/zinc/48/30/54/173483054.db2.gz WSLMOORTNOTZCO-UHFFFAOYSA-N 0 0 233.052 2.333 30 0 BEACRN COc1cc(OC)cc(C(=O)c2cccnc2)c1 ZINC000045028800 175010495 /nfs/dbraw/zinc/01/04/95/175010495.db2.gz IGPNUOHTXCWOJP-UHFFFAOYSA-N 0 0 243.262 2.330 30 0 BEACRN COc1ccc(OC)c([C@H](O)c2cccn2C)c1 ZINC000095727742 175169127 /nfs/dbraw/zinc/16/91/27/175169127.db2.gz OHXDBXCLGLCOEX-AWEZNQCLSA-N 0 0 247.294 2.124 30 0 BEACRN Cc1sc(NN)nc1-c1cccs1 ZINC000004293972 342746153 /nfs/dbraw/zinc/74/61/53/342746153.db2.gz PZVLSXVTTPBHGB-UHFFFAOYSA-N 0 0 211.315 2.466 30 0 BEACRN NN=c1[nH]c(-c2ccccc2F)cs1 ZINC000004294054 342746286 /nfs/dbraw/zinc/74/62/86/342746286.db2.gz LFYUSSJXSDXUJH-UHFFFAOYSA-N 0 0 209.249 2.235 30 0 BEACRN COc1ccc2cc([C@H](C)C(N)=O)ccc2c1 ZINC000032222798 357330110 /nfs/dbraw/zinc/33/01/10/357330110.db2.gz ZCSPYHPIRDRSPR-VIFPVBQESA-N 0 0 229.279 2.437 30 0 BEACRN FC(F)(F)c1cc(N2CCCCC2)n[nH]1 ZINC000079387490 384133380 /nfs/dbraw/zinc/13/33/80/384133380.db2.gz MTCZLEDNIRKRCO-UHFFFAOYSA-N 0 0 219.210 2.419 30 0 BEACRN CS(=O)(=O)c1c(F)ccc(Cl)c1F ZINC000040571887 384157439 /nfs/dbraw/zinc/15/74/39/384157439.db2.gz GIBQEVZAROJMPQ-UHFFFAOYSA-N 0 0 226.631 2.022 30 0 BEACRN COc1ccc([C@@H](O)c2cccn2C)c(C)c1 ZINC000095727845 385591398 /nfs/dbraw/zinc/59/13/98/385591398.db2.gz IATSMRZFXKKPHU-CQSZACIVSA-N 0 0 231.295 2.424 30 0 BEACRN CC(C)COc1ccc(CCO)cc1F ZINC000095730400 387002608 /nfs/dbraw/zinc/00/26/08/387002608.db2.gz PLQHJMIQVRPVQB-UHFFFAOYSA-N 0 0 212.264 2.395 30 0 BEACRN COc1ccc(OC)c(C(=O)c2cccnc2)c1 ZINC000034470006 175164214 /nfs/dbraw/zinc/16/42/14/175164214.db2.gz ZURWVDYSJMWWSX-UHFFFAOYSA-N 0 0 243.262 2.330 30 0 BEACRN COC(=O)CC(F)(F)c1ccccc1F ZINC000260109327 1166464009 /nfs/dbraw/zinc/46/40/09/1166464009.db2.gz PEPLUBMTLUOHMD-UHFFFAOYSA-N 0 0 218.174 2.481 30 0 BEACRN O=C[C@H]1CC[C@@H](O[C@H]2CCCCO2)CC1 ZINC000146210840 342766292 /nfs/dbraw/zinc/76/62/92/342766292.db2.gz UBAIPBDQUUKELJ-SRVKXCTJSA-N 0 0 212.289 2.287 30 0 BEACRN Cc1cc(Cl)nc(N[C@H]2CC[C@H](O)CC2)n1 ZINC000245204659 325496796 /nfs/dbraw/zinc/49/67/96/325496796.db2.gz FSBSJTWYZQYFMY-KYZUINATSA-N 0 0 241.722 2.154 30 0 BEACRN NC(=S)Nc1cc(Br)ccc1F ZINC000036752240 181319388 /nfs/dbraw/zinc/31/93/88/181319388.db2.gz LAVWCSMXHMZJIQ-UHFFFAOYSA-N 0 0 249.108 2.244 30 0 BEACRN CS(=O)(=O)c1c(F)c(F)ccc1Cl ZINC000040571873 384157103 /nfs/dbraw/zinc/15/71/03/384157103.db2.gz XGHWXRXLMXLESI-UHFFFAOYSA-N 0 0 226.631 2.022 30 0 BEACRN Fc1c(Cl)cccc1OCC1OCCO1 ZINC000095734075 384391056 /nfs/dbraw/zinc/39/10/56/384391056.db2.gz RICQMMPIXXXKHI-UHFFFAOYSA-N 0 0 232.638 2.231 30 0 BEACRN Fc1cc(OCC2OCCO2)ccc1Cl ZINC000095734029 386544288 /nfs/dbraw/zinc/54/42/88/386544288.db2.gz GLZRPRLENIRGJZ-UHFFFAOYSA-N 0 0 232.638 2.231 30 0 BEACRN CN[C@H](Cc1ccccc1)C(F)(F)F ZINC000082717454 173454147 /nfs/dbraw/zinc/45/41/47/173454147.db2.gz PANUIFWXZBSEJY-SECBINFHSA-N 0 0 203.207 2.379 30 0 BEACRN COc1ccccc1[C@H](O)c1cccn1C ZINC000095727856 175354316 /nfs/dbraw/zinc/35/43/16/175354316.db2.gz LDVCMEQQQHSADQ-ZDUSSCGKSA-N 0 0 217.268 2.115 30 0 BEACRN C[C@H](O)Cc1ccc(Br)cc1 ZINC000037464625 177003675 /nfs/dbraw/zinc/00/36/75/177003675.db2.gz PTJSRXRFTTYPFF-ZETCQYMHSA-N 0 0 215.090 2.372 30 0 BEACRN OC[C@H]1CC[C@@H](O[C@H]2CCCCO2)CC1 ZINC000100513117 343230505 /nfs/dbraw/zinc/23/05/05/343230505.db2.gz KFVPDYTZZTZGFJ-SRVKXCTJSA-N 0 0 214.305 2.081 30 0 BEACRN CC(C)COc1ccc(F)cc1CCO ZINC000095731999 188364794 /nfs/dbraw/zinc/36/47/94/188364794.db2.gz IKXAGOGIAFAZHP-UHFFFAOYSA-N 0 0 212.264 2.395 30 0 BEACRN CC1(C)O[C@H]2Cc3cccc(O)c3C[C@@H]2O1 ZINC000005762622 357337144 /nfs/dbraw/zinc/33/71/44/357337144.db2.gz VHQZRMCDYDICCK-RYUDHWBXSA-N 0 0 220.268 2.011 30 0 BEACRN NN=c1[nH]c(-c2cc(F)ccc2F)cs1 ZINC000004294045 360464897 /nfs/dbraw/zinc/46/48/97/360464897.db2.gz JBIVIMWLOOYZKQ-UHFFFAOYSA-N 0 0 227.239 2.374 30 0 BEACRN COc1ccc([C@@H](O)c2cccn2C)cc1F ZINC000095727788 385591710 /nfs/dbraw/zinc/59/17/10/385591710.db2.gz IUDKEUQXRIWGNB-CYBMUJFWSA-N 0 0 235.258 2.255 30 0 BEACRN COc1ccc(C)cc1[C@@H](O)c1cccn1C ZINC000095727840 175080341 /nfs/dbraw/zinc/08/03/41/175080341.db2.gz PWOLSSUCRVKYSA-CQSZACIVSA-N 0 0 231.295 2.424 30 0 BEACRN CS(=O)(=O)c1ccc(F)c(Cl)c1F ZINC000040571858 175437566 /nfs/dbraw/zinc/43/75/66/175437566.db2.gz RKAJWHIBXOFZCW-UHFFFAOYSA-N 0 0 226.631 2.022 30 0 BEACRN Cc1cc(NC(=O)C(F)(F)F)ccc1N ZINC000067802539 178125796 /nfs/dbraw/zinc/12/57/96/178125796.db2.gz NOAVDLDSPLZUDS-UHFFFAOYSA-N 0 0 218.178 2.078 30 0 BEACRN CC(C)COc1cc(F)ccc1CCO ZINC000095730391 188016065 /nfs/dbraw/zinc/01/60/65/188016065.db2.gz FJMJNVGYUXDLNZ-UHFFFAOYSA-N 0 0 212.264 2.395 30 0 BEACRN COc1ccc([C@@H](O)c2cccn2C)cc1 ZINC000095727865 188365486 /nfs/dbraw/zinc/36/54/86/188365486.db2.gz VQAACIDZSCXVLQ-CYBMUJFWSA-N 0 0 217.268 2.115 30 0 BEACRN NN=c1[nH]c(-c2ccc(F)c(F)c2)cs1 ZINC000004294047 360464916 /nfs/dbraw/zinc/46/49/16/360464916.db2.gz DUMMXEBJADHKQP-UHFFFAOYSA-N 0 0 227.239 2.374 30 0 BEACRN NC(=S)Nc1cccc(F)c1Cl ZINC000067800284 181319370 /nfs/dbraw/zinc/31/93/70/181319370.db2.gz UULBOZBQSOIZKU-UHFFFAOYSA-N 0 0 204.657 2.135 30 0 BEACRN Cc1c(NC(=S)NN)cccc1C(F)(F)F ZINC000067800228 383913157 /nfs/dbraw/zinc/91/31/57/383913157.db2.gz GIXNXPJVHQUPFQ-UHFFFAOYSA-N 0 0 249.261 2.174 30 0 BEACRN Fc1ccc(OCC2OCCO2)cc1Cl ZINC000095734013 386543235 /nfs/dbraw/zinc/54/32/35/386543235.db2.gz WXHITZVONPKIPU-UHFFFAOYSA-N 0 0 232.638 2.231 30 0 BEACRN COc1ccc(OC)c([C@@H](O)c2cccn2C)c1 ZINC000095727739 175167910 /nfs/dbraw/zinc/16/79/10/175167910.db2.gz OHXDBXCLGLCOEX-CQSZACIVSA-N 0 0 247.294 2.124 30 0 BEACRN C[C@H](O)Cc1ccccc1Br ZINC000037465455 177003161 /nfs/dbraw/zinc/00/31/61/177003161.db2.gz RJKPOWPTZRARKB-ZETCQYMHSA-N 0 0 215.090 2.372 30 0 BEACRN Cc1csc(CNCc2ccco2)n1 ZINC000004298830 342746242 /nfs/dbraw/zinc/74/62/42/342746242.db2.gz DQQLFHZXNMBNMH-UHFFFAOYSA-N 0 0 208.286 2.334 30 0 BEACRN CCc1nc(C(C)=O)nn1-c1ccccc1 ZINC000015443922 342896677 /nfs/dbraw/zinc/89/66/77/342896677.db2.gz ZLKFZMFPWIVQOB-UHFFFAOYSA-N 0 0 215.256 2.032 30 0 BEACRN O=C(CCC1OCCO1)c1cc(F)cc(F)c1 ZINC000015441264 344203751 /nfs/dbraw/zinc/20/37/51/344203751.db2.gz YVHFPRYQFUUNAX-UHFFFAOYSA-N 0 0 242.221 2.301 30 0 BEACRN O=C(CCC1OCCO1)c1cccc(F)c1 ZINC000015441262 344203999 /nfs/dbraw/zinc/20/39/99/344203999.db2.gz FQKMRPDWGXLDMH-UHFFFAOYSA-N 0 0 224.231 2.162 30 0 BEACRN COc1ccc([C@@H](O)c2cccn2C)cc1OC ZINC000095727745 188319820 /nfs/dbraw/zinc/31/98/20/188319820.db2.gz UKMVKKMMPIMLMC-CQSZACIVSA-N 0 0 247.294 2.124 30 0 BEACRN CC1(C)O[C@@H]2Cc3cccc(O)c3C[C@H]2O1 ZINC000005762613 357337658 /nfs/dbraw/zinc/33/76/58/357337658.db2.gz VHQZRMCDYDICCK-VXGBXAGGSA-N 0 0 220.268 2.011 30 0 BEACRN NC(=S)Nc1cc(Cl)ccc1F ZINC000035185226 181319372 /nfs/dbraw/zinc/31/93/72/181319372.db2.gz AISRIPXMEUNSFF-UHFFFAOYSA-N 0 0 204.657 2.135 30 0 BEACRN NC(=S)Nc1c(F)cccc1Cl ZINC000067800204 181319424 /nfs/dbraw/zinc/31/94/24/181319424.db2.gz VCDKSGJQMUZKFT-UHFFFAOYSA-N 0 0 204.657 2.135 30 0 BEACRN C[S@@](=O)c1ccccc1C(F)(F)F ZINC000067801383 383942405 /nfs/dbraw/zinc/94/24/05/383942405.db2.gz TXEMELDKEHNGLC-ZDUSSCGKSA-N 0 0 208.204 2.443 30 0 BEACRN COC(=O)c1cccc(N2CCCC2)c1C ZINC000004245066 387424690 /nfs/dbraw/zinc/42/46/90/387424690.db2.gz JQYJQSSNKJSALV-UHFFFAOYSA-N 0 0 219.284 2.382 30 0 BEACRN CCOC(=O)[C@@](N)(C[C@@H](C)CC)C(F)(F)F ZINC000067794522 170262630 /nfs/dbraw/zinc/26/26/30/170262630.db2.gz BATGPFDQRBHGKB-CBAPKCEASA-N 0 0 241.253 2.246 30 0 BEACRN CCOC(=O)c1cccc(N2CCCC2)c1 ZINC000004245068 170298425 /nfs/dbraw/zinc/29/84/25/170298425.db2.gz LCHISFRUJFMIRJ-UHFFFAOYSA-N 0 0 219.284 2.464 30 0 BEACRN COc1cc(N)c(C(=O)c2ccco2)cc1OC ZINC000004245245 174996315 /nfs/dbraw/zinc/99/63/15/174996315.db2.gz HFZRMQGNTAAXNQ-UHFFFAOYSA-N 0 0 247.250 2.110 30 0 BEACRN COc1ccc(C)cc1[C@H](O)c1cccn1C ZINC000095727837 175082226 /nfs/dbraw/zinc/08/22/26/175082226.db2.gz PWOLSSUCRVKYSA-AWEZNQCLSA-N 0 0 231.295 2.424 30 0 BEACRN COc1cccc(C(=O)CCC2OCCO2)c1 ZINC000015441280 175242198 /nfs/dbraw/zinc/24/21/98/175242198.db2.gz RKXFEBXYRQLODZ-UHFFFAOYSA-N 0 0 236.267 2.031 30 0 BEACRN COc1cccc([C@H](O)c2cccn2C)c1 ZINC000095727862 175295477 /nfs/dbraw/zinc/29/54/77/175295477.db2.gz YBNQSZFGNRMCPW-ZDUSSCGKSA-N 0 0 217.268 2.115 30 0 BEACRN C[C@@H](O)Cc1ccccc1Br ZINC000037465457 343345824 /nfs/dbraw/zinc/34/58/24/343345824.db2.gz RJKPOWPTZRARKB-SSDOTTSWSA-N 0 0 215.090 2.372 30 0 BEACRN COc1ccc(C(=O)c2cccnc2)cc1OC ZINC000034462542 187257816 /nfs/dbraw/zinc/25/78/16/187257816.db2.gz YXJRITPJUUAPKC-UHFFFAOYSA-N 0 0 243.262 2.330 30 0 BEACRN CN(C)c1ccc([C@H]2CCC[C@@H]2O)cc1 ZINC000015440806 347113146 /nfs/dbraw/zinc/11/31/46/347113146.db2.gz QRLCUDVDCWDQLF-OLZOCXBDSA-N 0 0 205.301 2.381 30 0 BEACRN Cn1cccc1[C@H](O)c1ccc(F)c(F)c1 ZINC000095727722 187671856 /nfs/dbraw/zinc/67/18/56/187671856.db2.gz MPKKAVHGYRWYAU-GFCCVEGCSA-N 0 0 223.222 2.385 30 0 BEACRN NN=c1[nH]c(-c2cc(F)cc(F)c2)cs1 ZINC000004294042 360465300 /nfs/dbraw/zinc/46/53/00/360465300.db2.gz IUIHNZMXEPARNM-UHFFFAOYSA-N 0 0 227.239 2.374 30 0 BEACRN OCC1(c2ccccc2Br)CC1 ZINC000084423805 183039167 /nfs/dbraw/zinc/03/91/67/183039167.db2.gz NTJQASZJHHURQW-UHFFFAOYSA-N 0 0 227.101 2.473 30 0 BEACRN O=Cc1ccnn1-c1ccc(Cl)cc1 ZINC000257830357 387864418 /nfs/dbraw/zinc/86/44/18/387864418.db2.gz HEUBVIIYJHNKPT-UHFFFAOYSA-N 0 0 206.632 2.338 30 0 BEACRN COc1ccc([C@H](O)c2cccn2C)c(OC)c1 ZINC000095727736 175193880 /nfs/dbraw/zinc/19/38/80/175193880.db2.gz QJUHDKUDCRGIDF-AWEZNQCLSA-N 0 0 247.294 2.124 30 0 BEACRN COc1cccc(C(=O)c2cccnc2)c1OC ZINC000045028797 175247454 /nfs/dbraw/zinc/24/74/54/175247454.db2.gz YPCWMPZCJAATLH-UHFFFAOYSA-N 0 0 243.262 2.330 30 0 BEACRN Cn1cccc1[C@H](O)c1cc(F)cc(F)c1 ZINC000095727728 188015910 /nfs/dbraw/zinc/01/59/10/188015910.db2.gz RXUMHROKUIBNHP-GFCCVEGCSA-N 0 0 223.222 2.385 30 0 BEACRN Cn1cccc1[C@H](O)c1cccc(F)c1 ZINC000095727831 188016192 /nfs/dbraw/zinc/01/61/92/188016192.db2.gz QRUWYTSROSPKNV-GFCCVEGCSA-N 0 0 205.232 2.246 30 0 BEACRN CC1(C)O[C@@H]2Cc3c(O)cccc3C[C@@H]2O1 ZINC000005762624 357336992 /nfs/dbraw/zinc/33/69/92/357336992.db2.gz VHQZRMCDYDICCK-NWDGAFQWSA-N 0 0 220.268 2.011 30 0 BEACRN CC(=O)c1nc(C)n(-c2c(F)cccc2F)n1 ZINC000015443924 200652179 /nfs/dbraw/zinc/65/21/79/200652179.db2.gz ZYNXSSYEPUXLMM-UHFFFAOYSA-N 0 0 237.209 2.057 30 0 BEACRN COc1ccc([C@H](O)c2cccn2C)c(C)c1 ZINC000095727843 175193977 /nfs/dbraw/zinc/19/39/77/175193977.db2.gz IATSMRZFXKKPHU-AWEZNQCLSA-N 0 0 231.295 2.424 30 0 BEACRN C[C@@H](O)Cc1ccc(Br)cc1 ZINC000037464627 343345914 /nfs/dbraw/zinc/34/59/14/343345914.db2.gz PTJSRXRFTTYPFF-SSDOTTSWSA-N 0 0 215.090 2.372 30 0 BEACRN Brc1cnn(CC2CCOCC2)c1 ZINC000052174984 357340392 /nfs/dbraw/zinc/34/03/92/357340392.db2.gz AXZFAXKHZJWQPA-UHFFFAOYSA-N 0 0 245.120 2.072 30 0 BEACRN CS(=O)(=O)c1c(F)cc(Cl)cc1F ZINC000040571928 384158305 /nfs/dbraw/zinc/15/83/05/384158305.db2.gz YBOSXMIKIAQNBT-UHFFFAOYSA-N 0 0 226.631 2.022 30 0 BEACRN Fc1cc(Cl)ccc1OCC1OCCO1 ZINC000095734174 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