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(Nc1cc(=O)n(-c2ccccc2)[n-]1)c1cccc(F)c1 ZINC000008906442 170358493 /nfs/dbraw/zinc/35/84/93/170358493.db2.gz OWINIFPQVMPGLA-UHFFFAOYSA-N -1 1 297.289 2.306 10 10 CECEMM COc1cc(O)c2c(c1)C(=O)c1cc(C)c([O-])cc1C2=O ZINC000006070415 361334318 /nfs/dbraw/zinc/33/43/18/361334318.db2.gz FKTPLNFTYJEAAB-UHFFFAOYSA-N -1 1 284.267 2.190 10 10 CECEMM COc1c([O-])ccc2c1C(=O)c1ccc(C)c(O)c1C2=O ZINC000006523023 560206080 /nfs/dbraw/zinc/20/60/80/560206080.db2.gz QJRHLPRUPYDZHC-UHFFFAOYSA-N -1 1 284.267 2.190 10 10 biogenic,in-vitro CECEMM COC(=O)[C@@H](N[C@@H](C)c1ccc(F)cc1[O-])C(C)C ZINC000062745798 523638421 /nfs/dbraw/zinc/63/84/21/523638421.db2.gz ANIMFRRYWXZFOI-ZANVPECISA-N -1 1 269.316 2.380 10 10 CECEMM COC(=O)[C@H](N[C@@H](C)c1ccc(F)cc1[O-])C(C)C ZINC000062745799 523930805 /nfs/dbraw/zinc/93/08/05/523930805.db2.gz ANIMFRRYWXZFOI-TVQRCGJNSA-N -1 1 269.316 2.380 10 10 CECEMM O=C1[N-]C(=S)C(=Cc2ccc(O)cc2O)S1 ZINC000095552627 185008783 /nfs/dbraw/zinc/00/87/83/185008783.db2.gz NKGRNXHBKJUSBO-BAQGIRSFSA-N -1 1 253.304 2.223 10 10 CECEMM O=c1cc2[nH]c(-c3ccccc3)cc(O)c-2c([O-])c1O ZINC000072194123 363121328 /nfs/dbraw/zinc/12/13/28/363121328.db2.gz NSDNCABQNXLOOI-UHFFFAOYSA-N -1 1 269.256 2.312 10 10 CECEMM COc1c([O-])ccc2c1C(=O)c1ccccc1C2=O ZINC000005732306 394459577 /nfs/dbraw/zinc/45/95/77/394459577.db2.gz VRGZEPNGEFBVIZ-UHFFFAOYSA-N -1 1 254.241 2.176 10 10 biogenic,in-vitro CECEMM COc1cc(O)c2c(=O)c3cc(O)c([O-])cc3oc2c1 ZINC000006483558 170204885 /nfs/dbraw/zinc/20/48/85/170204885.db2.gz IFNAQIAMTNJLIF-UHFFFAOYSA-N -1 1 274.228 2.072 10 10 in-vitro CECEMM O=C(c1ccccc1)c1ccc([O-])c(O)c1[N+](=O)[O-] ZINC000013677656 343367462 /nfs/dbraw/zinc/36/74/62/343367462.db2.gz ICLKAUQIPVFHOI-UHFFFAOYSA-N -1 1 259.217 2.237 10 10 in-vivo CECEMM Cc1ccccc1C(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1 ZINC000008188533 170323530 /nfs/dbraw/zinc/32/35/30/170323530.db2.gz WRJXTBISOBDXIV-UHFFFAOYSA-N -1 1 293.326 2.475 10 10 CECEMM COc1ccc([C@@H]2COc3cc([O-])c(O)cc3C2=O)cc1 ZINC000006018406 170168389 /nfs/dbraw/zinc/16/83/89/170168389.db2.gz PZSNGTWDLWGBMP-LBPRGKRZSA-N -1 1 286.283 2.465 10 10 CECEMM O=C1[N-]C(=S)NC(=O)/C1=C/c1cccc(OC(F)F)c1 ZINC000027027487 361649077 /nfs/dbraw/zinc/64/90/77/361649077.db2.gz PBSABKDZELOSMQ-UHFFFAOYSA-N -1 1 298.270 2.043 10 10 CECEMM O=C1[N-]C(=S)NC(=O)C1=Cc1cccc(OC(F)F)c1 ZINC000027027487 361649081 /nfs/dbraw/zinc/64/90/81/361649081.db2.gz PBSABKDZELOSMQ-UHFFFAOYSA-N -1 1 298.270 2.043 10 10 CECEMM O=C1[N-]C(=S)NC(=O)/C1=C\c1cccc(OC(F)F)c1 ZINC000027027487 361649073 /nfs/dbraw/zinc/64/90/73/361649073.db2.gz PBSABKDZELOSMQ-UHFFFAOYSA-N -1 1 298.270 2.043 10 10 CECEMM O=C1c2cc(O)c([O-])cc2OC[C@H]1c1ccc(O)cc1 ZINC000006093219 170175576 /nfs/dbraw/zinc/17/55/76/170175576.db2.gz ZAIJTQZQMCNJHG-NSHDSACASA-N -1 1 272.256 2.162 10 10 endogenous,in-man CECEMM N=C1NC(=S)[N-]C(=O)C1=CC=Cc1ccccc1 ZINC000040176435 174201319 /nfs/dbraw/zinc/20/13/19/174201319.db2.gz OOUDNHIRGSXCJE-DAAQNPAKSA-N -1 1 257.318 2.019 10 10 CECEMM O=C(Nc1cc(=O)n(-c2ccccc2)[n-]1)c1cccs1 ZINC000008188524 170323649 /nfs/dbraw/zinc/32/36/49/170323649.db2.gz KOPXRCWEIGUWMW-UHFFFAOYSA-N -1 1 285.328 2.228 10 10 CECEMM COc1ccc(CC(=O)c2cc(O)c([O-])cc2O)cc1 ZINC000039269439 174167828 /nfs/dbraw/zinc/16/78/28/174167828.db2.gz BXBXPFNIQZAPBM-UHFFFAOYSA-N -1 1 274.272 2.237 10 10 CECEMM Cc1ccc(C(=O)Nc2cc(=O)n(-c3ccccc3)[n-]2)cc1 ZINC000005540565 170110800 /nfs/dbraw/zinc/11/08/00/170110800.db2.gz XFVZNGKZGVWSAQ-UHFFFAOYSA-N -1 1 293.326 2.475 10 10 CECEMM CC(=O)c1cccc2c1C(=O)c1cccc([O-])c1C2=O ZINC000029129906 171587341 /nfs/dbraw/zinc/58/73/41/171587341.db2.gz RROLKYCVTJGMND-UHFFFAOYSA-N -1 1 266.252 2.370 10 10 CECEMM COc1ccc(C(=O)Nc2ccc(N)cc2)c([O-])c1 ZINC000019438527 361536151 /nfs/dbraw/zinc/53/61/51/361536151.db2.gz GZNBVAHMIVZWRH-UHFFFAOYSA-N -1 1 258.277 2.235 10 10 CECEMM O=c1cccc2oc(-c3cc(O)c(O)c(O)c3)cc([O-])c1-2 ZINC000090711451 180028846 /nfs/dbraw/zinc/02/88/46/180028846.db2.gz ZFZLITWAAVYXFN-UHFFFAOYSA-N -1 1 286.239 2.282 10 10 CECEMM O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cccc([O-])c12 ZINC000090711451 180028849 /nfs/dbraw/zinc/02/88/49/180028849.db2.gz ZFZLITWAAVYXFN-UHFFFAOYSA-N -1 1 286.239 2.282 10 10 CECEMM O=C([O-])C1=C(I)C(=S)CC=C1 ZINC000211506322 304035220 /nfs/dbraw/zinc/03/52/20/304035220.db2.gz PNHIDKLYULTZAK-UHFFFAOYSA-N -1 1 280.086 2.090 10 10 CECEMM CCC[N@H+](Cc1nnc(CC)n1C)Cc1ccccc1O ZINC000170779128 367413716 /nfs/dbraw/zinc/41/37/16/367413716.db2.gz FVUZPMRTFUAZJI-UHFFFAOYSA-N -1 1 288.395 2.495 10 10 CECEMM C[C@H](Nc1ccc(=O)n(C)c1)c1ccc(F)cc1[O-] ZINC000062747760 525646954 /nfs/dbraw/zinc/64/69/54/525646954.db2.gz AOSAQKTWZMXKJI-VIFPVBQESA-N -1 1 262.284 2.403 10 10 CECEMM COc1c([O-])cc2c(c1OC)C(=O)c1ccccc1C2=O ZINC000014775068 560226139 /nfs/dbraw/zinc/22/61/39/560226139.db2.gz HVGBWHWYZSXFQX-UHFFFAOYSA-N -1 1 284.267 2.185 10 10 biogenic,in-vitro CECEMM Cc1c(O)c([O-])cc2c1C(=O)c1ccccc1C2=O ZINC000021988816 394473947 /nfs/dbraw/zinc/47/39/47/394473947.db2.gz ZYWJMFALERBARD-UHFFFAOYSA-N -1 1 254.241 2.182 10 10 CECEMM O=C1c2ccccc2C(=O)N1Cc1ccc([N+](=O)[O-])cc1[O-] ZINC000005517257 170107306 /nfs/dbraw/zinc/10/73/06/170107306.db2.gz HUKZGWHSSGTVMO-UHFFFAOYSA-N -1 1 298.254 2.097 10 10 CECEMM CCc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1 ZINC000056677620 639423792 /nfs/dbraw/zinc/42/37/92/639423792.db2.gz AJPXYMMKTNHOMA-FLIBITNWSA-N -1 1 274.345 2.346 10 10 CECEMM O=C1[N-]C(=S)S/C1=C/c1cccc(F)c1O ZINC000575327261 395659396 /nfs/dbraw/zinc/65/93/96/395659396.db2.gz JOLPBHAEYDOJEC-QPJJXVBHSA-N -1 1 255.295 2.020 10 10 CECEMM O=C1c2cc(O)c([O-])cc2OC[C@@H]1c1ccc(O)cc1 ZINC000006093290 170175494 /nfs/dbraw/zinc/17/54/94/170175494.db2.gz ZAIJTQZQMCNJHG-LLVKDONJSA-N -1 1 272.256 2.162 10 10 endogenous,in-man CECEMM O=C1[N-]C(=S)S/C1=C/c1nc2ccccc2[nH]1 ZINC000002196191 361230323 /nfs/dbraw/zinc/23/03/23/361230323.db2.gz ZOFYTPANVOIEDF-VMPITWQZSA-N -1 1 261.331 2.052 10 10 CECEMM COn1cc(C[N-]C(=S)SC)c2ccccc21 ZINC000006019397 170169315 /nfs/dbraw/zinc/16/93/15/170169315.db2.gz KFZBENSULWNJKD-UHFFFAOYSA-N -1 1 266.391 2.437 10 10 endogenous,in-man CECEMM O=C(Cc1ccccc1)Nc1cc(=O)n(-c2ccccc2)[n-]1 ZINC000021024205 171290749 /nfs/dbraw/zinc/29/07/49/171290749.db2.gz UXTVFQHNQCPMPY-UHFFFAOYSA-N -1 1 293.326 2.096 10 10 CECEMM O=C1CCCc2ncc3c(c21)C(=O)c1cccc([O-])c1C3=O ZINC000040380288 174249772 /nfs/dbraw/zinc/24/97/72/174249772.db2.gz BNKISVQAQFKASF-UHFFFAOYSA-N -1 1 293.278 2.082 10 10 CECEMM C[C@@H](Nc1ccc(=O)n(C)c1)c1ccc(F)cc1[O-] ZINC000062747761 525701737 /nfs/dbraw/zinc/70/17/37/525701737.db2.gz AOSAQKTWZMXKJI-SECBINFHSA-N -1 1 262.284 2.403 10 10 CECEMM O=C1[N-]C(=S)S/C1=C\c1c(O)cccc1F ZINC000575327304 395659289 /nfs/dbraw/zinc/65/92/89/395659289.db2.gz VYXNDYYKPWVODU-YWEYNIOJSA-N -1 1 255.295 2.020 10 10 CECEMM COc1ccc([C@H]2COc3cc([O-])c(O)cc3C2=O)cc1 ZINC000006018439 170168426 /nfs/dbraw/zinc/16/84/26/170168426.db2.gz PZSNGTWDLWGBMP-GFCCVEGCSA-N -1 1 286.283 2.465 10 10 CECEMM Cc1occc1C(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1 ZINC000008906587 170358487 /nfs/dbraw/zinc/35/84/87/170358487.db2.gz LXESSIXHUGMHKK-UHFFFAOYSA-N -1 1 283.287 2.068 10 10 CECEMM Cc1cc2c(c(O)c1[O-])C(=O)c1ccccc1C2=O ZINC000005410506 278749767 /nfs/dbraw/zinc/74/97/67/278749767.db2.gz QPAGCTACMMYJIO-UHFFFAOYSA-N -1 1 254.241 2.182 10 10 biogenic,in-vitro CECEMM COC(=O)[C@@H](N[C@H](C)c1ccc(F)cc1[O-])C(C)C ZINC000062745800 523640773 /nfs/dbraw/zinc/64/07/73/523640773.db2.gz ANIMFRRYWXZFOI-RNCFNFMXSA-N -1 1 269.316 2.380 10 10 CECEMM O=C1[N-]C(=S)SC1=CNc1ccccc1F ZINC000618255057 348907958 /nfs/dbraw/zinc/90/79/58/348907958.db2.gz OLBFVGFPQJZYAW-YVMONPNESA-N -1 1 254.311 2.227 10 10 CECEMM O=C(Cc1cccs1)Nc1cc(=O)n(-c2ccccc2)[n-]1 ZINC000021024278 171290885 /nfs/dbraw/zinc/29/08/85/171290885.db2.gz UECPKNYBLQXYQV-UHFFFAOYSA-N -1 1 299.355 2.157 10 10 CECEMM COC(=O)[C@H](N[C@H](C)c1ccc(F)cc1[O-])C(C)C ZINC000062745801 523931949 /nfs/dbraw/zinc/93/19/49/523931949.db2.gz ANIMFRRYWXZFOI-NOZJJQNGSA-N -1 1 269.316 2.380 10 10 CECEMM O=C1[N-]C(=S)C(=Cc2cc(O)ccc2O)S1 ZINC000095553343 185008086 /nfs/dbraw/zinc/00/80/86/185008086.db2.gz JSVMJPILVPWINI-YWEYNIOJSA-N -1 1 253.304 2.223 10 10 CECEMM Cc1cc(O)c([O-])c(S(=O)(=O)c2ccccc2)c1 ZINC000001757483 343351504 /nfs/dbraw/zinc/35/15/04/343351504.db2.gz JZVZYNSTKQDCHA-UHFFFAOYSA-N -1 1 264.302 2.239 10 10 CECEMM O=C([O-])CCS[C@H]1CC(=O)c2ccccc2C1=O ZINC000103602294 185851198 /nfs/dbraw/zinc/85/11/98/185851198.db2.gz FNSFBHDMZIAYPF-NSHDSACASA-N -1 1 264.302 2.032 10 10 CECEMM C[C@H](NCc1cccc(F)c1[O-])C(=O)OC(C)(C)C ZINC000274485631 373940324 /nfs/dbraw/zinc/94/03/24/373940324.db2.gz NPUUOWQDZLKBHM-VIFPVBQESA-N -1 1 269.316 2.351 10 10 CECEMM O=C1[N-]C(=S)C(=Cc2cccc(O)c2O)S1 ZINC000095553327 185008722 /nfs/dbraw/zinc/00/87/22/185008722.db2.gz HZDSGCIWJYNRPM-DAXSKMNVSA-N -1 1 253.304 2.223 10 10 CECEMM Cc1cccc(C(=O)Nc2cc(=O)n(-c3ccccc3)[n-]2)c1 ZINC000008188532 170323659 /nfs/dbraw/zinc/32/36/59/170323659.db2.gz ZETNKSSVVPMNAR-UHFFFAOYSA-N -1 1 293.326 2.475 10 10 CECEMM O=C(Nc1cc(=O)n(-c2ccccc2)[n-]1)c1ccccc1F ZINC000008906441 170358606 /nfs/dbraw/zinc/35/86/06/170358606.db2.gz NIXSNJPWMCTVER-UHFFFAOYSA-N -1 1 297.289 2.306 10 10 CECEMM CCC(CC)C(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1 ZINC000008906525 170358590 /nfs/dbraw/zinc/35/85/90/170358590.db2.gz RGVJVGCSHCZBBK-UHFFFAOYSA-N -1 1 273.336 2.289 10 10 CECEMM