smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)SC(=S)Nc1ccc(Cl)cc1 ZINC000005732980 167321265 /nfs/dbraw/zinc/32/12/65/167321265.db2.gz VQKXEEQGTLISPX-UHFFFAOYSA-N 0 2 245.800 4.178 40 0 BIABLN CC(C)(C)c1ccc(S)c(Br)c1 ZINC000036533052 188286408 /nfs/dbraw/zinc/28/64/08/188286408.db2.gz RDGNFARYBQWIFB-UHFFFAOYSA-N 0 2 245.185 4.035 40 0 BIABLN CCCCC[C@H](OC)c1ccc(S)cc1 ZINC000072220241 259319060 /nfs/dbraw/zinc/31/90/60/259319060.db2.gz DLGWDBLKGHDYKO-ZDUSSCGKSA-N 0 2 224.369 4.243 40 0 BIABLN CCCCC[C@@H](OC)c1ccc(S)cc1 ZINC000072220242 259318834 /nfs/dbraw/zinc/31/88/34/259318834.db2.gz DLGWDBLKGHDYKO-CYBMUJFWSA-N 0 2 224.369 4.243 40 0 BIABLN CCO[C@@H](CC(C)C)c1ccc(S)cc1 ZINC000072220251 259318664 /nfs/dbraw/zinc/31/86/64/259318664.db2.gz CCJVXLYTDZNMQN-ZDUSSCGKSA-N 0 2 224.369 4.099 40 0 BIABLN CCO[C@H](CC(C)C)c1ccc(S)cc1 ZINC000072220252 259319029 /nfs/dbraw/zinc/31/90/29/259319029.db2.gz CCJVXLYTDZNMQN-CYBMUJFWSA-N 0 2 224.369 4.099 40 0 BIABLN CC[C@H](OCC(C)C)c1ccc(S)cc1 ZINC000072220255 259318893 /nfs/dbraw/zinc/31/88/93/259318893.db2.gz HWEUGZLPDPBYGK-ZDUSSCGKSA-N 0 2 224.369 4.099 40 0 BIABLN CC[C@@H](OCC(C)C)c1ccc(S)cc1 ZINC000072220256 259318773 /nfs/dbraw/zinc/31/87/73/259318773.db2.gz HWEUGZLPDPBYGK-CYBMUJFWSA-N 0 2 224.369 4.099 40 0 BIABLN CC(C)CO[C@@H](c1ccc(S)cc1)C(C)C ZINC000072220257 259318821 /nfs/dbraw/zinc/31/88/21/259318821.db2.gz CFJJQWCUTDQYFL-CQSZACIVSA-N 0 2 238.396 4.345 40 0 BIABLN CC(C)CO[C@H](c1ccc(S)cc1)C(C)C ZINC000072220258 259318757 /nfs/dbraw/zinc/31/87/57/259318757.db2.gz CFJJQWCUTDQYFL-AWEZNQCLSA-N 0 2 238.396 4.345 40 0 BIABLN CCc1ccc(-c2ccc(S)cc2)cc1 ZINC000095728306 387000917 /nfs/dbraw/zinc/00/09/17/387000917.db2.gz BCHGPNYORXLNRC-UHFFFAOYSA-N 0 2 214.333 4.205 40 0 BIABLN Cc1ccc(-c2ccc(S)cc2)cc1F ZINC000095728324 178325211 /nfs/dbraw/zinc/32/52/11/178325211.db2.gz GNFLBFAEKJFCQH-UHFFFAOYSA-N 0 2 218.296 4.090 40 0 BIABLN Cc1ccc(-c2cccc(S)c2)cc1F ZINC000095728328 178326919 /nfs/dbraw/zinc/32/69/19/178326919.db2.gz SJMVHSYENBLJRW-UHFFFAOYSA-N 0 2 218.296 4.090 40 0 BIABLN Cc1cc(F)ccc1-c1ccc(S)cc1 ZINC000095728331 178080758 /nfs/dbraw/zinc/08/07/58/178080758.db2.gz DXKUIXXUDMZIBO-UHFFFAOYSA-N 0 2 218.296 4.090 40 0 BIABLN Cc1cc(F)ccc1-c1cccc(S)c1 ZINC000095728334 178080854 /nfs/dbraw/zinc/08/08/54/178080854.db2.gz HLLHFEJXEUSXRU-UHFFFAOYSA-N 0 2 218.296 4.090 40 0 BIABLN Cc1cc(-c2ccc(S)cc2)ccc1F ZINC000095728337 387002434 /nfs/dbraw/zinc/00/24/34/387002434.db2.gz PEPQXAICCJWLOM-UHFFFAOYSA-N 0 2 218.296 4.090 40 0 BIABLN Cc1cc(-c2cccc(S)c2)ccc1F ZINC000095728340 387003728 /nfs/dbraw/zinc/00/37/28/387003728.db2.gz LWFKXTILHQAMBY-UHFFFAOYSA-N 0 2 218.296 4.090 40 0 BIABLN Cc1ccc(F)cc1-c1ccc(S)cc1 ZINC000095728343 387002588 /nfs/dbraw/zinc/00/25/88/387002588.db2.gz NTGIXIODTYAXEQ-UHFFFAOYSA-N 0 2 218.296 4.090 40 0 BIABLN Cc1ccc(F)cc1-c1cccc(S)c1 ZINC000095728346 387002320 /nfs/dbraw/zinc/00/23/20/387002320.db2.gz XGEGAQROHLVUDZ-UHFFFAOYSA-N 0 2 218.296 4.090 40 0 BIABLN CC(C)Oc1cccc(-c2ccc(S)cc2)c1 ZINC000095728354 167305595 /nfs/dbraw/zinc/30/55/95/167305595.db2.gz CNABREONCRQUDL-UHFFFAOYSA-N 0 2 244.359 4.430 40 0 BIABLN CC(C)Oc1cccc(-c2cccc(S)c2)c1 ZINC000095728356 167303630 /nfs/dbraw/zinc/30/36/30/167303630.db2.gz UIYSIAXMIYZKOE-UHFFFAOYSA-N 0 2 244.359 4.430 40 0 BIABLN CC(C)CCSc1ccc(S)cc1 ZINC000095731642 385617356 /nfs/dbraw/zinc/61/73/56/385617356.db2.gz ZCSAXWAZDXQWSO-UHFFFAOYSA-N 0 2 212.383 4.114 40 0 BIABLN CC(C)CCSc1cccc(S)c1 ZINC000095731647 385616268 /nfs/dbraw/zinc/61/62/68/385616268.db2.gz XRTIBADHMFWTOG-UHFFFAOYSA-N 0 2 212.383 4.114 40 0 BIABLN CC(C)CCSc1ccccc1S ZINC000095731650 385616229 /nfs/dbraw/zinc/61/62/29/385616229.db2.gz OHUDDWVYHFQYRK-UHFFFAOYSA-N 0 2 212.383 4.114 40 0 BIABLN Cc1cc(S)cc(C)c1OCCC(C)C ZINC000095731711 178217121 /nfs/dbraw/zinc/21/71/21/178217121.db2.gz UYPUGMAUFLUPGR-UHFFFAOYSA-N 0 2 224.369 4.017 40 0 BIABLN CCCCCOc1c(C)cc(S)cc1C ZINC000095731714 385619541 /nfs/dbraw/zinc/61/95/41/385619541.db2.gz BLKKCDCILIJDGF-UHFFFAOYSA-N 0 2 224.369 4.161 40 0 BIABLN CCCCCCOc1ccc(F)cc1S ZINC000095732516 387003620 /nfs/dbraw/zinc/00/36/20/387003620.db2.gz BQYHMRGVVGMROX-UHFFFAOYSA-N 0 2 228.332 4.074 40 0 BIABLN CCCCCOc1cc(C)c(S)c(C)c1 ZINC000095732581 385624612 /nfs/dbraw/zinc/62/46/12/385624612.db2.gz JEHGSBAYOQFSKQ-UHFFFAOYSA-N 0 2 224.369 4.161 40 0 BIABLN Cc1cc(OCCC(C)C)cc(C)c1S ZINC000095732584 178209689 /nfs/dbraw/zinc/20/96/89/178209689.db2.gz QTYIQWAVBRZDFJ-UHFFFAOYSA-N 0 2 224.369 4.017 40 0 BIABLN CC(C)CCOc1ccc(S)cc1Cl ZINC000095732688 387003594 /nfs/dbraw/zinc/00/35/94/387003594.db2.gz ZXESLCJYXJAJML-UHFFFAOYSA-N 0 2 230.760 4.054 40 0 BIABLN CCCCCCOCc1ccccc1S ZINC000095738767 387002480 /nfs/dbraw/zinc/00/24/80/387002480.db2.gz BKBFJAXOZZDTIQ-UHFFFAOYSA-N 0 2 224.369 4.072 40 0 BIABLN CCCCCCOCc1cccc(S)c1 ZINC000095738769 387002639 /nfs/dbraw/zinc/00/26/39/387002639.db2.gz ASJJFPAUYDCRNL-UHFFFAOYSA-N 0 2 224.369 4.072 40 0 BIABLN CCCCCCOCc1ccc(S)cc1 ZINC000095738771 388783883 /nfs/dbraw/zinc/78/38/83/388783883.db2.gz OSHNNEQYIRNMKH-UHFFFAOYSA-N 0 2 224.369 4.072 40 0 BIABLN Sc1ccc(COCC2CCCCC2)cc1 ZINC000095738828 188016152 /nfs/dbraw/zinc/01/61/52/188016152.db2.gz NGTFJNZUQHJQHU-UHFFFAOYSA-N 0 2 236.380 4.072 40 0 BIABLN Sc1cccc(COCC2CCCCC2)c1 ZINC000095738829 188015756 /nfs/dbraw/zinc/01/57/56/188015756.db2.gz KAPBCZJXXUZWRV-UHFFFAOYSA-N 0 2 236.380 4.072 40 0 BIABLN Sc1ccccc1COCC1CCCCC1 ZINC000095738830 188187439 /nfs/dbraw/zinc/18/74/39/188187439.db2.gz JBISBPDXNIUIRK-UHFFFAOYSA-N 0 2 236.380 4.072 40 0 BIABLN CCCCCCOCc1cc(F)ccc1S ZINC000095738855 387005054 /nfs/dbraw/zinc/00/50/54/387005054.db2.gz AFMIAIWGLUQKDM-UHFFFAOYSA-N 0 2 242.359 4.211 40 0 BIABLN CCCCCSc1ccc(S)cc1 ZINC000095739508 385795619 /nfs/dbraw/zinc/79/56/19/385795619.db2.gz SVLDWYJZJUQCMV-UHFFFAOYSA-N 0 2 212.383 4.258 40 0 BIABLN CCCCCSc1cccc(S)c1 ZINC000095739509 385794124 /nfs/dbraw/zinc/79/41/24/385794124.db2.gz IRBNDDGPDQKFMT-UHFFFAOYSA-N 0 2 212.383 4.258 40 0 BIABLN CCCCCSc1ccccc1S ZINC000095739510 385794401 /nfs/dbraw/zinc/79/44/01/385794401.db2.gz FQUHUABRILBZCP-UHFFFAOYSA-N 0 2 212.383 4.258 40 0 BIABLN