smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2cc([O-])cc(Cl)c2c1 ZINC000020390905 572218195 /nfs/dbraw/zinc/21/81/95/572218195.db2.gz LXOIMMBPNXWCNZ-UHFFFAOYSA-N -1 3 192.645 3.507 10 0 AHAEHM CCC(C)(C)c1cccc(Cl)c1[O-] ZINC000034492979 572087087 /nfs/dbraw/zinc/08/70/87/572087087.db2.gz SAHZYCJXNXRPDF-UHFFFAOYSA-N -1 3 198.693 3.733 10 0 AHAEHM CC(C)=CCc1cc(Cl)ccc1[O-] ZINC000038301889 571842782 /nfs/dbraw/zinc/84/27/82/571842782.db2.gz KGQDTRIMYKOPND-UHFFFAOYSA-N -1 3 196.677 3.554 10 0 AHAEHM [O-]c1ccc(C2CCCC2)cc1Cl ZINC000039189046 171076652 /nfs/dbraw/zinc/07/66/52/171076652.db2.gz JJCOYQMDJKSGEP-UHFFFAOYSA-N -1 3 196.677 3.703 10 0 AHAEHM CC[C@@H](C)c1ccc([O-])c(Cl)c1 ZINC000039189047 343205615 /nfs/dbraw/zinc/20/56/15/343205615.db2.gz MZIOUEUCXGSVJO-SSDOTTSWSA-N -1 3 184.666 3.559 10 0 AHAEHM CC[C@H](C)c1ccc([O-])c(Cl)c1 ZINC000039189048 343205534 /nfs/dbraw/zinc/20/55/34/343205534.db2.gz MZIOUEUCXGSVJO-ZETCQYMHSA-N -1 3 184.666 3.559 10 0 AHAEHM CCCCCc1ccc([O-])c(Cl)c1 ZINC000039213466 571791211 /nfs/dbraw/zinc/79/12/11/571791211.db2.gz YIOZINQTBPLJDE-UHFFFAOYSA-N -1 3 198.693 3.778 10 0 AHAEHM Cc1cc(Cl)c([O-])c(C(C)(C)C)c1 ZINC000039318127 343210480 /nfs/dbraw/zinc/21/04/80/343210480.db2.gz VPEGIVDIIYIRTF-UHFFFAOYSA-N -1 3 198.693 3.652 10 0 AHAEHM C/C=C/c1ccc2ccccc2c1[O-] ZINC000039399979 571928009 /nfs/dbraw/zinc/92/80/09/571928009.db2.gz JPAOPOLQVHTFFL-GORDUTHDSA-N -1 3 184.238 3.579 10 0 AHAEHM [O-]c1ccc(C2CCCCC2)c(F)c1 ZINC000075841156 171115202 /nfs/dbraw/zinc/11/52/02/171115202.db2.gz FXBSIKFTODXTSW-UHFFFAOYSA-N -1 3 194.249 3.579 10 0 AHAEHM [O-]c1ccc(C2CCCCC2)cc1F ZINC000075841544 171115107 /nfs/dbraw/zinc/11/51/07/171115107.db2.gz NDWYDFGLZJEYHX-UHFFFAOYSA-N -1 3 194.249 3.579 10 0 AHAEHM Cc1ccc2ccc(=S)[n-]c2c1C ZINC000083966332 573722561 /nfs/dbraw/zinc/72/25/61/573722561.db2.gz UAJRBXVDMJCROA-UHFFFAOYSA-N -1 3 189.283 3.514 10 0 AHAEHM Cc1cc2ccccc2c(Cl)c1[O-] ZINC000116882072 571798376 /nfs/dbraw/zinc/79/83/76/571798376.db2.gz GDBWOIUARMPWSI-UHFFFAOYSA-N -1 3 192.645 3.507 10 0 AHAEHM Cc1cc(Cl)c2ccccc2c1[O-] ZINC000142676143 344014108 /nfs/dbraw/zinc/01/41/08/344014108.db2.gz OIPYUMLEMYGUKA-UHFFFAOYSA-N -1 3 192.645 3.507 10 0 AHAEHM Cc1cc(C(C)(C)C)cc(Cl)c1[O-] ZINC000146168925 344039577 /nfs/dbraw/zinc/03/95/77/344039577.db2.gz OFEFPFXMIUUNBP-UHFFFAOYSA-N -1 3 198.693 3.652 10 0 AHAEHM [O-]c1c(Cl)cccc1C1CCCC1 ZINC000196398637 571895000 /nfs/dbraw/zinc/89/50/00/571895000.db2.gz DKZINJJUWUZSRF-UHFFFAOYSA-N -1 3 196.677 3.703 10 0 AHAEHM CC[C@@H](C)c1cccc(Cl)c1[O-] ZINC000196398649 571896183 /nfs/dbraw/zinc/89/61/83/571896183.db2.gz WULRDRPOEQJEJP-SSDOTTSWSA-N -1 3 184.666 3.559 10 0 AHAEHM CC[C@H](C)c1cccc(Cl)c1[O-] ZINC000196398658 571894472 /nfs/dbraw/zinc/89/44/72/571894472.db2.gz WULRDRPOEQJEJP-ZETCQYMHSA-N -1 3 184.666 3.559 10 0 AHAEHM CCCCCCc1ccc([O-])c(F)c1 ZINC000238231821 572400710 /nfs/dbraw/zinc/40/07/10/572400710.db2.gz ACAHQJUUSYCBJA-UHFFFAOYSA-N -1 3 196.265 3.654 10 0 AHAEHM CCCc1c(C)cc([O-])c(Cl)c1C ZINC000238269156 573073988 /nfs/dbraw/zinc/07/39/88/573073988.db2.gz RAHXBRQTRJBHBF-UHFFFAOYSA-N -1 3 198.693 3.615 10 0 AHAEHM CCCc1cc(CC)cc(Cl)c1[O-] ZINC000238275824 573089911 /nfs/dbraw/zinc/08/99/11/573089911.db2.gz IKJPYAPXDKUFFS-UHFFFAOYSA-N -1 3 198.693 3.561 10 0 AHAEHM CC[C@H](C)c1cc(C)cc(Cl)c1[O-] ZINC000238278696 573101741 /nfs/dbraw/zinc/10/17/41/573101741.db2.gz XUSJXLUTQUZJAP-QMMMGPOBSA-N -1 3 198.693 3.868 10 0 AHAEHM CC[C@H](C)c1ccc([O-])c(Cl)c1C ZINC000238280116 573109262 /nfs/dbraw/zinc/10/92/62/573109262.db2.gz PHWBTECATYXBQJ-ZETCQYMHSA-N -1 3 198.693 3.868 10 0 AHAEHM Cc1cc2oc3ccccc3c2c([O-])c1 ZINC000238476128 572737497 /nfs/dbraw/zinc/73/74/97/572737497.db2.gz QPGCBAPAOYHFAM-UHFFFAOYSA-N -1 3 198.221 3.600 10 0 AHAEHM Cc1c([O-])c(Cl)cc2ccccc12 ZINC000238535023 573837875 /nfs/dbraw/zinc/83/78/75/573837875.db2.gz UCMPFRUJXBJCTQ-UHFFFAOYSA-N -1 3 192.645 3.507 10 0 AHAEHM Cc1c([O-])cc(Cl)c2ccccc12 ZINC000238537833 573848508 /nfs/dbraw/zinc/84/85/08/573848508.db2.gz LECDFGVDGCRITG-UHFFFAOYSA-N -1 3 192.645 3.507 10 0 AHAEHM Cc1csc2c1c([O-])ccc2Cl ZINC000238554934 573885201 /nfs/dbraw/zinc/88/52/01/573885201.db2.gz YVHRBOXZAGTYOF-UHFFFAOYSA-N -1 3 198.674 3.569 10 0 AHAEHM [O-]c1c(F)cccc1C1CCCCC1 ZINC000259303963 573001262 /nfs/dbraw/zinc/00/12/62/573001262.db2.gz BRUIPVDBVHVPHD-UHFFFAOYSA-N -1 3 194.249 3.579 10 0 AHAEHM [O-]c1cc(F)ccc1C1CCCCC1 ZINC000259356880 573183891 /nfs/dbraw/zinc/18/38/91/573183891.db2.gz FQGZSBLVGYOTMM-UHFFFAOYSA-N -1 3 194.249 3.579 10 0 AHAEHM C=C/C=C\c1ccc2ccccc2c1[O-] ZINC000308693424 573722976 /nfs/dbraw/zinc/72/29/76/573722976.db2.gz JFEUTWLRZAQTSV-UTCJRWHESA-N -1 3 196.249 3.745 10 0 AHAEHM C/C=C/Cc1ccc2ccccc2c1[O-] ZINC000308697178 573759659 /nfs/dbraw/zinc/75/96/59/573759659.db2.gz NHNBPGGHFYFLRI-NSCUHMNNSA-N -1 3 198.265 3.664 10 0 AHAEHM