smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cc([S-])c(C(=O)[O-])c(C(F)(F)F)c1 ZINC000396142581 344616286 /nfs/dbraw/zinc/61/62/86/344616286.db2.gz IUGXNVMSUUKPPT-UHFFFAOYSA-N -2 0 247.197 2.564 10 0 BFAERL N#Cc1c(C(=O)[O-])c([S-])ccc1C(F)(F)F ZINC000396146414 344619490 /nfs/dbraw/zinc/61/94/90/344619490.db2.gz WETQCKBUQZTKPJ-UHFFFAOYSA-N -2 0 247.197 2.564 10 0 BFAERL O=C([O-])c1cc(OC(F)(F)F)ccc1[S-] ZINC000149868087 347544047 /nfs/dbraw/zinc/54/40/47/347544047.db2.gz IMSSYZPROXBSIT-UHFFFAOYSA-N -2 0 238.186 2.572 10 0 BFAERL O=C([O-])c1cc(C2CCCC2)c(C(=O)[O-])s1 ZINC000675057568 538479602 /nfs/dbraw/zinc/47/96/02/538479602.db2.gz JFZUQDUSNROORO-UHFFFAOYSA-N -2 0 240.280 2.802 10 0 BFAERL Cc1cc(CC(=O)[O-])c(OC(F)F)cc1[S-] ZINC000575665233 387313024 /nfs/dbraw/zinc/31/30/24/387313024.db2.gz SFNMDBOPROJFEY-UHFFFAOYSA-N -2 0 248.250 2.512 10 0 BFAERL Cc1cc(CC(=O)[O-])c([S-])c(OC(F)F)c1 ZINC000575664412 387289476 /nfs/dbraw/zinc/28/94/76/387289476.db2.gz KPOJIFUQACKGCZ-UHFFFAOYSA-N -2 0 248.250 2.512 10 0 BFAERL O=C([O-])C/C=C(/CCC1CCCCC1)C(=O)[O-] ZINC000584627263 398080266 /nfs/dbraw/zinc/08/02/66/398080266.db2.gz QBHMCKWFCBJFLM-FLIBITNWSA-N -2 0 240.299 2.833 10 0 BFAERL N#Cc1cc(C(F)(F)F)cc([S-])c1C(=O)[O-] ZINC000396141948 344616324 /nfs/dbraw/zinc/61/63/24/344616324.db2.gz GWRABQPLVYLYHM-UHFFFAOYSA-N -2 0 247.197 2.564 10 0 BFAERL O=C([O-])c1c([S-])cccc1OC(F)(F)F ZINC000616580261 349256146 /nfs/dbraw/zinc/25/61/46/349256146.db2.gz WDDYVRJWDSSKNW-UHFFFAOYSA-N -2 0 238.186 2.572 10 0 BFAERL O=C([O-])c1ccccc1[C@H]1CCCCN1C(=O)[O-] ZINC000616625237 351093705 /nfs/dbraw/zinc/09/37/05/351093705.db2.gz HXZMNTHYMABAQT-LLVKDONJSA-N -2 0 249.266 2.590 10 0 BFAERL O=C([O-])C1(C(=O)[O-])CCC2(C1)CCCCCC2 ZINC000027408930 383943184 /nfs/dbraw/zinc/94/31/84/383943184.db2.gz GVGFPDRYVNARSQ-UHFFFAOYSA-N -2 0 240.299 2.667 10 0 BFAERL CCc1c([S-])ccc(F)c1/C=C/C(=O)[O-] 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387880723 /nfs/dbraw/zinc/88/07/23/387880723.db2.gz OLAXWDQNVQZLJF-ONEGZZNKSA-N -2 0 233.292 2.507 10 0 BFAERL C[C@@H]1CC[C@H](CCC(=O)[O-])C[C@@H]1CCC(=O)[O-] ZINC000584614725 358279484 /nfs/dbraw/zinc/27/94/84/358279484.db2.gz GYUUDKXGEKFXBZ-MXWKQRLJSA-N -2 0 242.315 2.768 10 0 BFAERL O=C([O-])c1cc(-c2cccc(C(=O)[O-])c2)cs1 ZINC000065339774 182575329 /nfs/dbraw/zinc/57/53/29/182575329.db2.gz GGOBMZCKLUNCCR-UHFFFAOYSA-N -2 0 248.259 2.812 10 0 BFAERL CCCCc1ccc(/C(=C/C(=O)[O-])C(=O)[O-])cc1 ZINC000049836118 169019177 /nfs/dbraw/zinc/01/91/77/169019177.db2.gz COAHPPBRTBDTPK-XFXZXTDPSA-N -2 0 248.278 2.582 10 0 BFAERL CCc1ccc(F)c([S-])c1/C=C/C(=O)[O-] ZINC000575701962 384752829 /nfs/dbraw/zinc/75/28/29/384752829.db2.gz YLUOCDXPOKXLIG-GQCTYLIASA-N -2 0 226.272 2.775 10 0 BFAERL O=C([O-])C1CCC2(CC1)CCC(C(=O)[O-])CC2 ZINC000060121565 385653208 /nfs/dbraw/zinc/65/32/08/385653208.db2.gz FRUMYGCUBVVMEU-UHFFFAOYSA-N -2 0 240.299 2.522 10 0 BFAERL Cc1cc(OC(F)F)c([S-])cc1C(=O)[O-] ZINC000575665079 387314183 /nfs/dbraw/zinc/31/41/83/387314183.db2.gz RDUAPMOCSBYNJU-UHFFFAOYSA-N -2 0 234.223 2.583 10 0 BFAERL Cc1cc([S-])cc(OC(F)F)c1C(=O)[O-] ZINC000575664568 398061934 /nfs/dbraw/zinc/06/19/34/398061934.db2.gz LEFXLXHYJZPIHG-UHFFFAOYSA-N -2 0 234.223 2.583 10 0 BFAERL O=C([O-])c1ccc(OC(F)(F)F)cc1[S-] ZINC000149886984 347549631 /nfs/dbraw/zinc/54/96/31/347549631.db2.gz QUGIGGRRKWVXTF-UHFFFAOYSA-N -2 0 238.186 2.572 10 0 BFAERL O=C([O-])c1cccc([S-])c1OC(F)(F)F ZINC000616578756 349127040 /nfs/dbraw/zinc/12/70/40/349127040.db2.gz AZLMWSNAETZREP-UHFFFAOYSA-N -2 0 238.186 2.572 10 0 BFAERL C[C@@H](C(=O)[O-])c1cc(Cl)c([O-])c(Cl)c1 ZINC000090765030 384073650 /nfs/dbraw/zinc/07/36/50/384073650.db2.gz SOGCRMPNVCVPAP-SCSAIBSYSA-N -2 0 235.066 2.887 10 0 BFAERL CC(C)CCCCCCOP(=O)([O-])[O-] ZINC000084403512 384864415 /nfs/dbraw/zinc/86/44/15/384864415.db2.gz IDXWQJNXMQJTCW-UHFFFAOYSA-N -2 0 224.237 2.702 10 0 BFAERL O=C([O-])/C=C/c1cc([O-])c(Cl)cc1Cl ZINC000306921636 386707563 /nfs/dbraw/zinc/70/75/63/386707563.db2.gz RCFYCHQEFCGOMS-OWOJBTEDSA-N -2 0 233.050 2.797 10 0 BFAERL Cc1c([S-])cc(OC(F)F)cc1CC(=O)[O-] ZINC000575664684 387311767 /nfs/dbraw/zinc/31/17/67/387311767.db2.gz MRAHZKKUSRHURP-UHFFFAOYSA-N -2 0 248.250 2.512 10 0 BFAERL Cc1c(CC(=O)[O-])cc([S-])cc1OC(F)F ZINC000575664367 387289568 /nfs/dbraw/zinc/28/95/68/387289568.db2.gz JNNWNOMFLGFXRH-UHFFFAOYSA-N -2 0 248.250 2.512 10 0 BFAERL CCc1cc(C#N)cc(/C=C/C(=O)[O-])c1[S-] ZINC000575648665 387885308 /nfs/dbraw/zinc/88/53/08/387885308.db2.gz WVMVDYQVGPEHKB-ONEGZZNKSA-N -2 0 233.292 2.507 10 0 BFAERL O=C([O-])C/C=C(\CCC1CCCCC1)C(=O)[O-] ZINC000584627262 398080304 /nfs/dbraw/zinc/08/03/04/398080304.db2.gz QBHMCKWFCBJFLM-DHZHZOJOSA-N -2 0 240.299 2.833 10 0 BFAERL N#Cc1ccc([S-])c(C(F)(F)F)c1C(=O)[O-] ZINC000396163292 344635048 /nfs/dbraw/zinc/63/50/48/344635048.db2.gz RTCXKGHHESAIAR-UHFFFAOYSA-N -2 0 247.197 2.564 10 0 BFAERL O=C([O-])c1ccccc1[C@@H]1CCCCN1C(=O)[O-] ZINC000616616544 350855964 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387311703 /nfs/dbraw/zinc/31/17/03/387311703.db2.gz XKGZKWNXUXBBKH-UHFFFAOYSA-N -2 0 234.223 2.583 10 0 BFAERL CCc1cc([S-])c(C#N)c(/C=C/C(=O)[O-])c1 ZINC000575643850 387869284 /nfs/dbraw/zinc/86/92/84/387869284.db2.gz CUHLMVFIKOCGFY-ONEGZZNKSA-N -2 0 233.292 2.507 10 0 BFAERL N#Cc1ccc([S-])c(C(=O)[O-])c1C(F)(F)F ZINC000396143605 344617099 /nfs/dbraw/zinc/61/70/99/344617099.db2.gz MTDNIRPJXKRFDN-UHFFFAOYSA-N -2 0 247.197 2.564 10 0 BFAERL CCCC/C(C(=O)[O-])=C(\CCCC)C(=O)[O-] ZINC000098088418 168587232 /nfs/dbraw/zinc/58/72/32/168587232.db2.gz DRTFPRNYUARGTQ-KTKRTIGZSA-N -2 0 228.288 2.833 10 0 BFAERL O=C([O-])c1cc([S-])ccc1OC(F)(F)F ZINC000616579278 349140198 /nfs/dbraw/zinc/14/01/98/349140198.db2.gz JLHMAAKNXYRMIZ-UHFFFAOYSA-N -2 0 238.186 2.572 10 0 BFAERL O=C([O-])c1ccc([C@@H]2CCCCN2C(=O)[O-])cc1 ZINC000616616847 350857272 /nfs/dbraw/zinc/85/72/72/350857272.db2.gz UISZDKDMZZRXKP-NSHDSACASA-N -2 0 249.266 2.590 10 0 BFAERL CC(C)(C)Cc1cc(C(=O)[O-])sc1C(=O)[O-] ZINC000675057921 538481053 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