smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)N[N-]C(=O)c2cnccn2)cc1C(=O)[O-] ZINC000055579871 600542441 /nfs/dbraw/zinc/54/24/41/600542441.db2.gz BMXVCERTDLWUIJ-UHFFFAOYSA-N -2 2 352.328 -0.193 20 0 FBADLL O=C([O-])CC[C@H](NS(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C(=O)[O-] ZINC000275138581 483667286 /nfs/dbraw/zinc/66/72/86/483667286.db2.gz WLJXKCFPWAQDFC-ZETCQYMHSA-N -2 2 372.315 -0.968 20 0 FBADLL Cc1ncc(CNS(=O)(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)c(=O)[nH]1 ZINC000541309551 484621591 /nfs/dbraw/zinc/62/15/91/484621591.db2.gz JZFUDALWFXEHKB-UHFFFAOYSA-N -2 2 364.343 -0.281 20 0 FBADLL O=C(CNS(=O)(=O)c1ccccc1F)NCCCc1n[nH]c(=O)[nH]1 ZINC000571571091 484277658 /nfs/dbraw/zinc/27/76/58/484277658.db2.gz OLBQMGKIGSYWAV-UHFFFAOYSA-N -2 2 357.367 -0.323 20 0 FBADLL CS(=O)(=O)Nc1ccc(C(=O)N2CCC[C@H](c3nn[nH]n3)C2)cn1 ZINC001118850319 843355512 /nfs/dbraw/zinc/35/55/12/843355512.db2.gz DJPRAIBDUFJRGA-JTQLQIEISA-N -2 2 351.392 -0.014 20 0 FBADLL CS(=O)(=O)Nc1ccc(C(=O)N2CCC[C@@H](c3nn[nH]n3)C2)cn1 ZINC001118850320 843355704 /nfs/dbraw/zinc/35/57/04/843355704.db2.gz DJPRAIBDUFJRGA-SNVBAGLBSA-N -2 2 351.392 -0.014 20 0 FBADLL O=C([O-])c1cc(C(=O)N[C@@H]2SC(=O)NC2=O)cc(S(=O)(=O)[O-])c1 ZINC001189934706 840705718 /nfs/dbraw/zinc/70/57/18/840705718.db2.gz WWFJBMJKDJTERQ-SECBINFHSA-N -2 2 360.325 -0.330 20 0 FBADLL O=C([O-])c1cc(C(=O)N[C@H]2SC(=O)NC2=O)cc(S(=O)(=O)[O-])c1 ZINC001189934709 840705687 /nfs/dbraw/zinc/70/56/87/840705687.db2.gz WWFJBMJKDJTERQ-VIFPVBQESA-N -2 2 360.325 -0.330 20 0 FBADLL O=C(Oc1[nH]c(=O)nc2nc(Cl)ccc21)[C@H](O)COP(=O)([O-])[O-] ZINC001226553499 845827468 /nfs/dbraw/zinc/82/74/68/845827468.db2.gz NWJAGMYHSFGCEV-RXMQYKEDSA-N -2 2 365.622 -0.241 20 0 FBADLL O=C([O-])C[C@@H](C(=O)Oc1[nH]c(=O)nc2nc(Cl)ccc21)[C@@H](O)C(=O)[O-] ZINC001226556834 845826900 /nfs/dbraw/zinc/82/69/00/845826900.db2.gz SCNMMNDHUIUQIN-SVGQVSJJSA-N -2 2 371.689 -0.174 20 0 FBADLL O=C([O-])C[C@H](C(=O)Oc1[nH]c(=O)nc2nc(Cl)ccc21)[C@H](O)C(=O)[O-] ZINC001226556837 845827578 /nfs/dbraw/zinc/82/75/78/845827578.db2.gz SCNMMNDHUIUQIN-XNCJUZBTSA-N -2 2 371.689 -0.174 20 0 FBADLL O=C([O-])C[C@@H](C(=O)Oc1[nH]c(=O)nc2nc(Cl)ccc21)[C@H](O)C(=O)[O-] ZINC001226556838 845827189 /nfs/dbraw/zinc/82/71/89/845827189.db2.gz SCNMMNDHUIUQIN-XRGYYRRGSA-N -2 2 371.689 -0.174 20 0 FBADLL O=C([O-])C[C@H](C(=O)Oc1[nH]c(=O)nc2nc(Cl)ccc21)[C@@H](O)C(=O)[O-] ZINC001226556840 845827543 /nfs/dbraw/zinc/82/75/43/845827543.db2.gz SCNMMNDHUIUQIN-YLWLKBPMSA-N -2 2 371.689 -0.174 20 0 FBADLL COc1ccc2c(c1)nc(=O)[nH]c2OC(=O)[C@H](O)COP(=O)([O-])[O-] ZINC001229140108 845896550 /nfs/dbraw/zinc/89/65/50/845896550.db2.gz UDWKVSJIFMCYLZ-SECBINFHSA-N -2 2 360.215 -0.280 20 0 FBADLL O=S(=O)([O-])C[C@@H](C[NH+]1CCOCC1)Oc1ccccc1-c1nn[nH]n1 ZINC001229954497 845915652 /nfs/dbraw/zinc/91/56/52/845915652.db2.gz LNPIZSLRWJOMPD-LLVKDONJSA-N -2 2 369.403 -0.166 20 0 FBADLL COc1ccc2nc(=O)[nH]c(OC(=O)[C@H](O)COP(=O)([O-])[O-])c2c1 ZINC001230862358 845941809 /nfs/dbraw/zinc/94/18/09/845941809.db2.gz OGVKTWXAVPKTBS-SECBINFHSA-N -2 2 360.215 -0.280 20 0 FBADLL O=C([O-])C[C@@H](C(=O)Oc1[nH]c(=O)nc2cccc(F)c21)[C@H](O)C(=O)[O-] ZINC001231073834 845946295 /nfs/dbraw/zinc/94/62/95/845946295.db2.gz JWWFYXICGMOCQD-FWOIEVBISA-N -2 2 354.246 -0.084 20 0 FBADLL O=C([O-])C[C@@H](C(=O)Oc1[nH]c(=O)nc2cccc(F)c21)[C@@H](O)C(=O)[O-] ZINC001231073835 845946313 /nfs/dbraw/zinc/94/63/13/845946313.db2.gz JWWFYXICGMOCQD-GPXNAGAYSA-N -2 2 354.246 -0.084 20 0 FBADLL O=C([O-])C[C@H](C(=O)Oc1[nH]c(=O)nc2cccc(F)c21)[C@H](O)C(=O)[O-] ZINC001231073836 845946486 /nfs/dbraw/zinc/94/64/86/845946486.db2.gz JWWFYXICGMOCQD-RRAGMBSWSA-N -2 2 354.246 -0.084 20 0 FBADLL O=C([O-])C[C@H](C(=O)Oc1[nH]c(=O)nc2cccc(F)c21)[C@@H](O)C(=O)[O-] ZINC001231073837 845946114 /nfs/dbraw/zinc/94/61/14/845946114.db2.gz JWWFYXICGMOCQD-XUOSJQGZSA-N -2 2 354.246 -0.084 20 0 FBADLL O=C([O-])C[C@@H](C(=O)Oc1ccc(O[P@](=O)([O-])O)cc1)[C@@H](O)C(=O)[O-] ZINC001234334805 846012931 /nfs/dbraw/zinc/01/29/31/846012931.db2.gz HPHHHGGXMRCOLR-PSASIEDQSA-N -3 2 364.199 -0.400 20 0 FBADLL O=C([O-])C[C@@H](C(=O)Oc1ccc(O[P@@](=O)([O-])O)cc1)[C@@H](O)C(=O)[O-] ZINC001234334805 846012926 /nfs/dbraw/zinc/01/29/26/846012926.db2.gz HPHHHGGXMRCOLR-PSASIEDQSA-N -3 2 364.199 -0.400 20 0 FBADLL O=C([O-])C[C@@H](C(=O)Oc1ccc(O[P@](=O)([O-])O)cc1)[C@H](O)C(=O)[O-] ZINC001234334806 846012670 /nfs/dbraw/zinc/01/26/70/846012670.db2.gz HPHHHGGXMRCOLR-SCZZXKLOSA-N -3 2 364.199 -0.400 20 0 FBADLL O=C([O-])C[C@@H](C(=O)Oc1ccc(O[P@@](=O)([O-])O)cc1)[C@H](O)C(=O)[O-] ZINC001234334806 846012660 /nfs/dbraw/zinc/01/26/60/846012660.db2.gz HPHHHGGXMRCOLR-SCZZXKLOSA-N -3 2 364.199 -0.400 20 0 FBADLL O=C([O-])C[C@H](C(=O)Oc1ccc(O[P@](=O)([O-])O)cc1)[C@@H](O)C(=O)[O-] ZINC001234334807 846012613 /nfs/dbraw/zinc/01/26/13/846012613.db2.gz HPHHHGGXMRCOLR-WCBMZHEXSA-N -3 2 364.199 -0.400 20 0 FBADLL O=C([O-])C[C@H](C(=O)Oc1ccc(O[P@@](=O)([O-])O)cc1)[C@@H](O)C(=O)[O-] ZINC001234334807 846012603 /nfs/dbraw/zinc/01/26/03/846012603.db2.gz HPHHHGGXMRCOLR-WCBMZHEXSA-N -3 2 364.199 -0.400 20 0 FBADLL O=C([O-])C[C@H](C(=O)Oc1ccc(O[P@](=O)([O-])O)cc1)[C@H](O)C(=O)[O-] ZINC001234334808 846013603 /nfs/dbraw/zinc/01/36/03/846013603.db2.gz HPHHHGGXMRCOLR-WPRPVWTQSA-N -3 2 364.199 -0.400 20 0 FBADLL O=C([O-])C[C@H](C(=O)Oc1ccc(O[P@@](=O)([O-])O)cc1)[C@H](O)C(=O)[O-] ZINC001234334808 846013597 /nfs/dbraw/zinc/01/35/97/846013597.db2.gz HPHHHGGXMRCOLR-WPRPVWTQSA-N -3 2 364.199 -0.400 20 0 FBADLL CCS(=O)(=O)Nc1ncnc2c1ncn2CCOC[P@](=O)([O-])O ZINC001253277333 846215419 /nfs/dbraw/zinc/21/54/19/846215419.db2.gz IGWVGBPZTGGYHH-UHFFFAOYSA-N -3 2 365.308 -0.260 20 0 FBADLL