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([O-])c1cc(Cl)cc([N-]c2nnco2)c1 ZINC001211958150 964110959 /nfs/dbraw/zinc/11/09/59/964110959.db2.gz BTDCWHUVAQVTSY-UHFFFAOYSA-N -2 1 239.618 2.165 20 0 BEADML [O-]c1c(Cl)ccc([N-]c2nnco2)c1F ZINC001214791083 970537958 /nfs/dbraw/zinc/53/79/58/970537958.db2.gz KJXBNCHMIPUNPZ-UHFFFAOYSA-N -2 1 229.598 2.311 20 0 BEADML Cc1nonc1[N-]c1c(F)cc(F)c([O-])c1F ZINC001176663784 978147810 /nfs/dbraw/zinc/14/78/10/978147810.db2.gz LZMAJAIKLODGBI-UHFFFAOYSA-N -2 1 245.160 2.245 20 0 BEADML O=C([O-])c1cnc(-c2cnc(C3CC3)o2)c([O-])c1 ZINC000901049327 584378778 /nfs/dbraw/zinc/37/87/78/584378778.db2.gz OBISISGVFKQXKM-UHFFFAOYSA-N -2 1 246.222 2.018 20 0 BEADML COc1cnc(=S)[n-]c1O[C@@H](C)C1=CC=C[CH]1 ZINC001226246266 974837054 /nfs/dbraw/zinc/83/70/54/974837054.db2.gz OKXYVEYQXUPBND-QMMMGPOBSA-N -2 1 249.315 2.242 20 0 BEADML COc1cnc(=S)[n-]c1O[C@H](C)C1=CC=C[CH]1 ZINC001226246265 974837405 /nfs/dbraw/zinc/83/74/05/974837405.db2.gz OKXYVEYQXUPBND-MRVPVSSYSA-N -2 1 249.315 2.242 20 0 BEADML O=C([O-])c1ccc([N-]c2nnco2)cc1Cl ZINC001175313666 977370099 /nfs/dbraw/zinc/37/00/99/977370099.db2.gz ICNMBXDUCMWUDV-UHFFFAOYSA-N -2 1 239.618 2.165 20 0 BEADML CCCc1cc(=O)n(-c2ccccc2C(=O)[O-])[n-]1 ZINC000042371351 343435549 /nfs/dbraw/zinc/43/55/49/343435549.db2.gz CIFNYYWSXGUXPL-UHFFFAOYSA-N -2 1 246.266 2.278 20 0 BEADML CC(C)C[C@H](C)OCCCC[P@](=O)([O-])O ZINC001225022374 974147522 /nfs/dbraw/zinc/14/75/22/974147522.db2.gz OAGZRBJEHYFBDO-JTQLQIEISA-N -2 1 238.264 2.396 20 0 BEADML Cc1nnc([N-]c2cc([O-])c(F)c(F)c2F)o1 ZINC001249958770 967199379 /nfs/dbraw/zinc/19/93/79/967199379.db2.gz RZJAAEGXYYSBIK-UHFFFAOYSA-N -2 1 245.160 2.245 20 0 BEADML CSc1nc(O[C@H](C)C2=CC=C[CH]2)cc(=O)[n-]1 ZINC001228094011 975900342 /nfs/dbraw/zinc/90/03/42/975900342.db2.gz GIYUNEDQIBUZJM-MRVPVSSYSA-N -2 1 249.315 2.372 20 0 BEADML C[C@H]1CCC[C@@H]1OCCCC[P@](=O)([O-])O ZINC001225021745 974150239 /nfs/dbraw/zinc/15/02/39/974150239.db2.gz IILLWHARWILCMN-UWVGGRQHSA-N -2 1 236.248 2.150 20 0 BEADML CCC(CC)OCCCC[P@](=O)([O-])O ZINC001225021827 974151287 /nfs/dbraw/zinc/15/12/87/974151287.db2.gz JDRCWKDWYJTMRD-UHFFFAOYSA-N -2 1 224.237 2.150 20 0 BEADML CCc1c(C)[n-]n(-c2ccccc2C(=O)[O-])c1=O ZINC000108639444 645912669 /nfs/dbraw/zinc/91/26/69/645912669.db2.gz JBDMUEVTZYRZNV-VIFPVBQESA-N -2 1 246.266 2.134 20 0 BEADML C[C@H](Oc1[n-]c(=S)ncc1F)C1=CC=C[CH]1 ZINC001227384054 975379388 /nfs/dbraw/zinc/37/93/88/975379388.db2.gz VULQDXYIKAIYNH-ZETCQYMHSA-N -2 1 237.279 2.372 20 0 BEADML C[C@H](OCCCC[P@](=O)([O-])O)C1=CC=C[CH]1 ZINC001225018955 974147824 /nfs/dbraw/zinc/14/78/24/974147824.db2.gz NBBBWKKFVCQULF-JTQLQIEISA-N -2 1 245.235 2.050 20 0 BEADML CC(C)c1nnc([N-]c2ccc(C(=O)[O-])nc2)o1 ZINC001210169830 969817538 /nfs/dbraw/zinc/81/75/38/969817538.db2.gz LQXAGWSFHOULFU-UHFFFAOYSA-N -2 1 248.242 2.030 20 0 BEADML Cc1nc2ccc(NC3=CC=C[CH]3)[n-]c-2n1 ZINC001171362368 973951932 /nfs/dbraw/zinc/95/19/32/973951932.db2.gz DPPVQTBREYALSD-UHFFFAOYSA-N -2 1 211.248 2.336 20 0 BEADML CCc1c(C)[n-]n(-c2ccccc2C(=O)[O-])c1=O ZINC000040711303 1170915682 /nfs/dbraw/zinc/91/56/82/1170915682.db2.gz JBDMUEVTZYRZNV-SECBINFHSA-N -2 1 246.266 2.134 20 0 BEADML C[C@@H](OCCCC[P@](=O)([O-])O)C1=CC=C[CH]1 ZINC001225018956 974149144 /nfs/dbraw/zinc/14/91/44/974149144.db2.gz NBBBWKKFVCQULF-SNVBAGLBSA-N -2 1 245.235 2.050 20 0 BEADML O=C([O-])c1cc(F)c([N-]c2ncco2)c(F)c1 ZINC001215608971 970801905 /nfs/dbraw/zinc/80/19/05/970801905.db2.gz LYVVEURLZRBTJK-UHFFFAOYSA-N -2 1 240.165 2.395 20 0 BEADML CSc1nc(O[C@@H](C)C2=CC=C[CH]2)cc(=O)[n-]1 ZINC001228094019 975902885 /nfs/dbraw/zinc/90/28/85/975902885.db2.gz GIYUNEDQIBUZJM-QMMMGPOBSA-N -2 1 249.315 2.372 20 0 BEADML Cc1nsc([N-]c2ccc(C(=O)[O-])s2)n1 ZINC001174803157 977104297 /nfs/dbraw/zinc/10/42/97/977104297.db2.gz MLSCEPCVLDKHLN-UHFFFAOYSA-N -2 1 241.297 2.350 20 0 BEADML CCCc1cc(=O)n(-c2ccccc2C(=O)[O-])[n-]1 ZINC001245924066 972097298 /nfs/dbraw/zinc/09/72/98/972097298.db2.gz ITBFLHGSRAMJDM-UHFFFAOYSA-N -2 1 246.266 2.229 20 0 BEADML Cc1nnc([N-]c2c(F)cc(F)c([O-])c2F)o1 ZINC001176662583 978156929 /nfs/dbraw/zinc/15/69/29/978156929.db2.gz SFGNHFIFHBXGPB-UHFFFAOYSA-N -2 1 245.160 2.245 20 0 BEADML CCc1cc(=O)n(-c2cc(C(=O)[O-])ccc2C)[n-]1 ZINC001245917653 987148564 /nfs/dbraw/zinc/14/85/64/987148564.db2.gz LUBKZOYKEHBHCR-UHFFFAOYSA-N -2 1 246.266 2.147 20 0 BEADML Cc1ccc(NC(=O)c2ncccc2O)c(O)c1 ZINC000194649109 387888141 /nfs/dbraw/zinc/88/81/41/387888141.db2.gz AFWHNRNJXIJCQV-UHFFFAOYSA-N -2 1 244.250 2.054 20 0 BEADML C[C@@H](Oc1[n-]c(=S)ncc1F)C1=CC=C[CH]1 ZINC001227384008 975379421 /nfs/dbraw/zinc/37/94/21/975379421.db2.gz VULQDXYIKAIYNH-SSDOTTSWSA-N -2 1 237.279 2.372 20 0 BEADML CCc1cc(=O)n(-c2cccc(C(=O)[O-])c2C)[n-]1 ZINC000634633301 343044926 /nfs/dbraw/zinc/04/49/26/343044926.db2.gz QPRTYZXPVPNVNI-UHFFFAOYSA-N -2 1 246.266 2.196 20 0 BEADML CC(C)S(=O)(=O)[N-]c1cccc(Cl)c1[O-] ZINC000083799609 1165936344 /nfs/dbraw/zinc/93/63/44/1165936344.db2.gz NREFAQZLIBGQSG-UHFFFAOYSA-N -2 1 249.719 2.196 20 0 BEADML C[C@H]1CCC[C@H]1OCCCC[P@](=O)([O-])O ZINC001225021748 974150913 /nfs/dbraw/zinc/15/09/13/974150913.db2.gz IILLWHARWILCMN-VHSXEESVSA-N -2 1 236.248 2.150 20 0 BEADML CC(C)c1nnc([N-]c2cncc(C(=O)[O-])c2)o1 ZINC001175837898 977758012 /nfs/dbraw/zinc/75/80/12/977758012.db2.gz HOXSGWUYYVMUJR-UHFFFAOYSA-N -2 1 248.242 2.030 20 0 BEADML [O-]c1c(F)cc(F)cc1-c1ccc(=S)[nH]n1 ZINC001243502056 985055683 /nfs/dbraw/zinc/05/56/83/985055683.db2.gz RBJPGAXYWGXPOI-UHFFFAOYSA-N -2 1 240.234 2.416 20 0 BEADML O=C(Nc1ccccc1O)c1c(O)cccc1F ZINC000132569205 344481915 /nfs/dbraw/zinc/48/19/15/344481915.db2.gz GTUNLEXJLVUBLO-UHFFFAOYSA-N -2 1 247.225 2.489 20 0 BEADML