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)Nc2cccc(C(=O)[O-])c2)cc1 ZINC000003013937 401720930 /nfs/dbraw/zinc/72/09/30/401720930.db2.gz SPDNKKPESKIWHL-UHFFFAOYSA-N -2 0 307.327 2.194 50 0 DEAARL Cc1ccc(C(=O)[O-])cc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)[O-] ZINC000000191439 301533208 /nfs/dbraw/zinc/53/32/08/301533208.db2.gz GKIJHFZQSITLDG-NWDGAFQWSA-N -2 0 303.314 2.299 50 0 DEAARL CCOc1ccc([C@@H](CC(=O)[O-])[N-]C(=O)C(F)(F)F)cc1 ZINC000005953681 181300129 /nfs/dbraw/zinc/30/01/29/181300129.db2.gz AGQGCJKNWCKBJE-SNVBAGLBSA-N -2 0 305.252 2.280 50 0 DEAARL COc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cs2)cc1 ZINC000015243173 401816246 /nfs/dbraw/zinc/81/62/46/401816246.db2.gz JQGLPKQOIFQUEA-UHFFFAOYSA-N -2 0 313.356 2.256 50 0 DEAARL O=C([O-])c1ccccc1[S@@](=O)[C@H](C(=O)[O-])c1ccccc1 ZINC000005378204 181236357 /nfs/dbraw/zinc/23/63/57/181236357.db2.gz WYNAJJHJBCTMRU-ZSEKCTLFSA-N -2 0 304.323 2.318 50 0 DEAARL O=C([O-])CC[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)[O-] ZINC000055132130 304061816 /nfs/dbraw/zinc/06/18/16/304061816.db2.gz CTUVATLHXUAZGQ-RQYMUSGFSA-N -2 0 323.389 2.027 50 0 DEAARL O=C(Oc1ccccc1P(=O)([O-])[O-])c1ccccc1Cl ZINC000004187101 181083462 /nfs/dbraw/zinc/08/34/62/181083462.db2.gz SVMZTUNIGDRJSC-UHFFFAOYSA-N -2 0 312.645 2.362 50 0 DEAARL O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cn2)cc1 ZINC000020029338 182181286 /nfs/dbraw/zinc/18/12/86/182181286.db2.gz SHBNUAVUZCYDRF-UHFFFAOYSA-N -2 0 312.734 2.234 50 0 DEAARL COc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cs2)c1 ZINC000015243141 401816660 /nfs/dbraw/zinc/81/66/60/401816660.db2.gz AIKHMEFNCBYCJW-UHFFFAOYSA-N -2 0 313.356 2.256 50 0 DEAARL O=C([O-])c1c(F)cccc1[N-]S(=O)(=O)c1ccccc1F ZINC000035306758 401898510 /nfs/dbraw/zinc/89/85/10/401898510.db2.gz XBRZAADDLPQETC-UHFFFAOYSA-N -2 0 313.281 2.464 50 0 DEAARL COc1ccccc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1 ZINC000037405991 401912966 /nfs/dbraw/zinc/91/29/66/401912966.db2.gz YDZMDNHFOMXTSC-UHFFFAOYSA-N -2 0 307.327 2.194 50 0 DEAARL O=C([O-])c1ccc([N-]S(=O)(=O)c2cc(F)ccc2F)cc1 ZINC000008104828 401748333 /nfs/dbraw/zinc/74/83/33/401748333.db2.gz MFPMHQIOBYJGJD-UHFFFAOYSA-N -2 0 313.281 2.464 50 0 DEAARL CO[C@@](C)(C(=O)[O-])C(=O)Nc1cc(Cl)c([O-])c(Cl)c1 ZINC000663039270 425785194 /nfs/dbraw/zinc/78/51/94/425785194.db2.gz IEKBOVJAHXBPQP-LLVKDONJSA-N -2 0 308.117 2.127 50 0 DEAARL Nc1ccc(Sc2ccc(N)cc2C(=O)[O-])c(C(=O)[O-])c1 ZINC000002144516 401712082 /nfs/dbraw/zinc/71/20/82/401712082.db2.gz TVYIPGJUNMAYKS-UHFFFAOYSA-N -2 0 304.327 2.399 50 0 DEAARL O=C([O-])c1cccc(S(=O)(=O)[N-]c2nc3ccccc3[nH]2)c1 ZINC000028047552 401850145 /nfs/dbraw/zinc/85/01/45/401850145.db2.gz CLPLSYMCYPMZOK-UHFFFAOYSA-N -2 0 317.326 2.062 50 0 DEAARL O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc(F)cc2F)c1 ZINC000007053722 333002446 /nfs/dbraw/zinc/00/24/46/333002446.db2.gz FTRMSIPLDBCKAP-UHFFFAOYSA-N -2 0 313.281 2.464 50 0 DEAARL O=C([O-])[C@]1(Cc2ccccc2)C[C@H](O)[C@@H]2CC=CC[C@]21C(=O)[O-] ZINC000019909028 354045594 /nfs/dbraw/zinc/04/55/94/354045594.db2.gz KIORNFNPEAGWAZ-DFEHZGFQSA-N -2 0 316.353 2.102 50 0 DEAARL COc1cccc([C@H](CC(=O)[O-])CC(CC(=O)[O-])CC(=O)[O-])c1 ZINC000004178620 181082591 /nfs/dbraw/zinc/08/25/91/181082591.db2.gz DNURMAVVMAOKCH-LBPRGKRZSA-N -3 0 324.329 2.209 50 0 DEAARL COc1ccc2[nH]c3c([n-]c(=S)n(CCC(=O)[O-])c3=O)c2c1 ZINC000071289341 295255651 /nfs/dbraw/zinc/25/56/51/295255651.db2.gz CIGSRYSFMBARKR-UHFFFAOYSA-N -2 0 319.342 2.024 50 0 DEAARL O=C([O-])c1ccc2c(=O)n(Cc3ccco3)c(=S)[n-]c2c1 ZINC000005827607 181287897 /nfs/dbraw/zinc/28/78/97/181287897.db2.gz JSUINPAUKUKEJK-UHFFFAOYSA-N -2 0 302.311 2.399 50 0 DEAARL O=C([O-])c1cc(C(=O)[O-])c(C(=O)c2ccccc2)cc1C(=O)[O-] ZINC000044069231 304223529 /nfs/dbraw/zinc/22/35/29/304223529.db2.gz OGQPSIOWWYARAZ-UHFFFAOYSA-N -3 0 314.249 2.012 50 0 DEAARL O=C([O-])c1ccc([N-]S(=O)(=O)c2cccc(F)c2F)cc1 ZINC000065488993 184352898 /nfs/dbraw/zinc/35/28/98/184352898.db2.gz QBFXNECWPLLMBQ-UHFFFAOYSA-N -2 0 313.281 2.464 50 0 DEAARL COc1ccc([S@@](=O)c2ccccc2C(=O)[O-])c(C(=O)[O-])c1 ZINC000004367406 181102433 /nfs/dbraw/zinc/10/24/33/181102433.db2.gz QXLKMOGKWWLDGM-JOCHJYFZSA-N -2 0 320.322 2.258 50 0 DEAARL O=C([O-])c1cc(NC(=O)COc2ccccc2)cc(C(=O)[O-])c1 ZINC000000051863 401687684 /nfs/dbraw/zinc/68/76/84/401687684.db2.gz VGVDZPHKQQWBRE-UHFFFAOYSA-N -2 0 315.281 2.101 50 0 DEAARL O=C([O-])c1csc(S(=O)(=O)[N-]c2cccc(F)c2)c1 ZINC000015243184 401816408 /nfs/dbraw/zinc/81/64/08/401816408.db2.gz BGZJVKKLLGLVBV-UHFFFAOYSA-N -2 0 301.320 2.386 50 0 DEAARL O=C([O-])C[C@H](c1ccco1)n1c(=O)c2ccccc2[n-]c1=S ZINC000675007608 778330150 /nfs/dbraw/zinc/33/01/50/778330150.db2.gz ZBFNAOJTFAMHNU-LLVKDONJSA-N -2 0 316.338 2.342 50 0 DEAARL CC(C)C[C@H](CNC(=O)[C@]1(C(=O)[O-])CC=CCC1)CC(=O)[O-] ZINC000585095632 540256823 /nfs/dbraw/zinc/25/68/23/540256823.db2.gz LBPOEDZOJURXNI-LRDDRELGSA-N -2 0 311.378 2.051 50 0 DEAARL O=C([O-])c1cccc([N-]S(=O)(=O)c2cccc(F)c2F)c1 ZINC000065489183 184352999 /nfs/dbraw/zinc/35/29/99/184352999.db2.gz SRIMKKIMJHYZBM-UHFFFAOYSA-N -2 0 313.281 2.464 50 0 DEAARL CC(C)(C)n1cc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)cn1 ZINC000065833903 184381025 /nfs/dbraw/zinc/38/10/25/184381025.db2.gz RRPILZZFMFDCDP-UHFFFAOYSA-N -2 0 323.374 2.137 50 0 DEAARL O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]c2cccc(F)c2)c1 ZINC000000467060 401698955 /nfs/dbraw/zinc/69/89/55/401698955.db2.gz VOLPBMQRUWUEBH-UHFFFAOYSA-N -2 0 313.281 2.464 50 0 DEAARL CCOc1ccc([C@H](CC(=O)[O-])[N-]C(=O)C(F)(F)F)cc1 ZINC000002581468 401715542 /nfs/dbraw/zinc/71/55/42/401715542.db2.gz AGQGCJKNWCKBJE-JTQLQIEISA-N -2 0 305.252 2.280 50 0 DEAARL CC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC000013265058 401798364 /nfs/dbraw/zinc/79/83/64/401798364.db2.gz ZKRVSZIIDKEWKV-UHFFFAOYSA-N -2 0 319.338 2.388 50 0 DEAARL O=C([O-])c1ccccc1C(=O)c1ccc(C(=O)[O-])c(C(=O)[O-])c1 ZINC000000394912 401696102 /nfs/dbraw/zinc/69/61/02/401696102.db2.gz HVFUYBNYHCZLSY-UHFFFAOYSA-N -3 0 314.249 2.012 50 0 in-vitro DEAARL Cc1cc([N-]S(=O)(=O)c2cnn(C(C)C)c2)ccc1C(=O)[O-] ZINC000356722069 404667310 /nfs/dbraw/zinc/66/73/10/404667310.db2.gz LLVSZRFFBSHRQB-UHFFFAOYSA-N -2 0 323.374 2.271 50 0 DEAARL COc1ccc2c(c1)CC[C@@H]1C2=CC[C@@H](C(=O)[O-])[C@H]1C(=O)[O-] ZINC000025664661 295260190 /nfs/dbraw/zinc/26/01/90/295260190.db2.gz KKHOCXPWZHHXOR-KFWWJZLASA-N -2 0 302.326 2.446 50 0 DEAARL Cc1cccc(N(C)S(=O)(=O)c2cc(C(=O)[O-])ccc2[O-])c1 ZINC000072313023 191120125 /nfs/dbraw/zinc/12/01/25/191120125.db2.gz ZURZQDYITJIANF-UHFFFAOYSA-N -2 0 321.354 2.224 50 0 DEAARL O=C([O-])[C@H](Cc1ccco1)[P@@](=O)([O-])[C@H](O)c1ccccc1 ZINC000020025117 182180583 /nfs/dbraw/zinc/18/05/83/182180583.db2.gz QIKJOYDEVZHQDX-JSGCOSHPSA-N -2 0 310.242 2.237 50 0 DEAARL CC(C)c1ccc([N-]S(=O)(=O)c2cnn(C)c2)c(C(=O)[O-])c1 ZINC000055600613 402084866 /nfs/dbraw/zinc/08/48/66/402084866.db2.gz SCDJMNVXEWWKCJ-UHFFFAOYSA-N -2 0 323.374 2.043 50 0 DEAARL COc1ccc2c(c1)CC[C@@H]1C2=CC[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-] ZINC000004776202 295260332 /nfs/dbraw/zinc/26/03/32/295260332.db2.gz KKHOCXPWZHHXOR-RBSFLKMASA-N -2 0 302.326 2.446 50 0 DEAARL COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1 ZINC000000267698 180743100 /nfs/dbraw/zinc/74/31/00/180743100.db2.gz AFSGAKRBFXDTOA-UHFFFAOYSA-N -2 0 307.327 2.194 50 0 biogenic DEAARL COc1ccccc1NC(=O)c1ccc(C(=O)[O-])cc1C(=O)[O-] ZINC000005101886 181203851 /nfs/dbraw/zinc/20/38/51/181203851.db2.gz OBPOBMLDBHYIEA-UHFFFAOYSA-N -2 0 315.281 2.344 50 0 DEAARL O=C([O-])Cc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])cc1 ZINC000005094768 304089095 /nfs/dbraw/zinc/08/90/95/304089095.db2.gz KRLMJYWEFWIVGM-STQMWFEESA-N -2 0 305.330 2.143 50 0 DEAARL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc(F)ccc1F ZINC000003220766 401722481 /nfs/dbraw/zinc/72/24/81/401722481.db2.gz ISPOPAJGXYBVHV-UHFFFAOYSA-N -2 0 313.281 2.464 50 0 DEAARL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cnn(C(C)C)c1 ZINC000075582448 401763343 /nfs/dbraw/zinc/76/33/43/401763343.db2.gz TVQDKWLBEMTJEM-UHFFFAOYSA-N -2 0 323.374 2.271 50 0 DEAARL COc1ccc([C@@H](CC(=O)[O-])C(=O)[O-])cc1Br ZINC000002750062 401717613 /nfs/dbraw/zinc/71/76/13/401717613.db2.gz UPQKAVFUSDXGCH-SSDOTTSWSA-N -2 0 303.108 2.101 50 0 DEAARL CCn1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(C)cc2C)cn1 ZINC000060817284 184156454 /nfs/dbraw/zinc/15/64/54/184156454.db2.gz YWNSMSHBFQYULY-UHFFFAOYSA-N -2 0 323.374 2.019 50 0 DEAARL COc1ccccc1[N-]S(=O)(=O)c1csc(C(=O)[O-])c1 ZINC000016622796 401819711 /nfs/dbraw/zinc/81/97/11/401819711.db2.gz GCRISVAAXSDGOP-UHFFFAOYSA-N -2 0 313.356 2.256 50 0 DEAARL Cn1c(=O)c2c([n-]c1=S)c(-c1ccccc1)cn2CC(=O)[O-] ZINC000067172898 402153600 /nfs/dbraw/zinc/15/36/00/402153600.db2.gz CYCJLYXPHNWVEQ-UHFFFAOYSA-N -2 0 315.354 2.149 50 0 DEAARL O=C([O-])COc1ccccc1C=NNc1cccc(C(=O)[O-])c1 ZINC000254823845 402671761 /nfs/dbraw/zinc/67/17/61/402671761.db2.gz ZTSZOOALRLYMCN-UHFFFAOYSA-N -2 0 314.297 2.294 50 0 DEAARL O=C([O-])Cc1ccc(NC(=O)Cc2ccccc2C(=O)[O-])cc1 ZINC000072324703 191123253 /nfs/dbraw/zinc/12/32/53/191123253.db2.gz FUGVAYLBJFWJBY-UHFFFAOYSA-N -2 0 313.309 2.193 50 0 biogenic DEAARL Cc1c(Cl)cc(NC(=O)COCC(=O)[O-])c([O-])c1Cl ZINC000004775364 181150397 /nfs/dbraw/zinc/15/03/97/181150397.db2.gz SVSQRKMXEYTRMI-UHFFFAOYSA-N -2 0 308.117 2.047 50 0 DEAARL CC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000022989465 182344199 /nfs/dbraw/zinc/34/41/99/182344199.db2.gz JYZBETOYORKXPD-UHFFFAOYSA-N -2 0 319.338 2.388 50 0 DEAARL O=C([O-])CC1(C(=O)Nc2cccc(Cl)c2[O-])CCOCC1 ZINC000663040205 425784832 /nfs/dbraw/zinc/78/48/32/425784832.db2.gz GJAFIUWFLBKRMV-UHFFFAOYSA-N -2 0 313.737 2.256 50 0 DEAARL Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cl)nc1 ZINC000072758560 191227460 /nfs/dbraw/zinc/22/74/60/191227460.db2.gz TXWSQUGHOPOIEQ-UHFFFAOYSA-N -2 0 316.722 2.135 50 0 DEAARL Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1c[nH]c(C(=O)[O-])c1 ZINC000020010501 182177127 /nfs/dbraw/zinc/17/71/27/182177127.db2.gz XUNUFJUVFOMCJQ-UHFFFAOYSA-N -2 0 314.750 2.476 50 0 DEAARL COc1ccc(CC(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1 ZINC000057115507 184027350 /nfs/dbraw/zinc/02/73/50/184027350.db2.gz QFDRVFHMIIVQNQ-UHFFFAOYSA-N -2 0 321.354 2.123 50 0 DEAARL O=S(=O)(C=C([O-])c1ccccc1)C=C([O-])c1ccccc1 ZINC000000230281 401691927 /nfs/dbraw/zinc/69/19/27/401691927.db2.gz VXZKWVJFIXGRKM-UHFFFAOYSA-N -2 0 302.351 2.167 50 0 DEAARL O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)c(F)c1 ZINC000076082196 401781316 /nfs/dbraw/zinc/78/13/16/401781316.db2.gz DXUHRRKTGQFFPF-UHFFFAOYSA-N -2 0 313.281 2.464 50 0 DEAARL O=C([O-])CC[C@@H](NC(=O)Nc1cccc2ccccc21)C(=O)[O-] ZINC000071767391 191029648 /nfs/dbraw/zinc/02/96/48/191029648.db2.gz RUFTXGQJJCXTRN-CYBMUJFWSA-N -2 0 316.313 2.279 50 0 DEAARL O=C([O-])c1ccccc1[S@@](=O)[C@@H](C(=O)[O-])c1ccccc1 ZINC000005378383 181236477 /nfs/dbraw/zinc/23/64/77/181236477.db2.gz WYNAJJHJBCTMRU-ASSNKEHSSA-N -2 0 304.323 2.318 50 0 DEAARL Cc1cc(CSCC(=O)[O-])c(O)c(CSCC(=O)[O-])c1 ZINC000022590066 182327110 /nfs/dbraw/zinc/32/71/10/182327110.db2.gz XBUGDNJHSQTKJF-UHFFFAOYSA-N -2 0 316.400 2.336 50 0 DEAARL COc1ccc(NC(=O)c2ccc(C(=O)[O-])cc2C(=O)[O-])cc1 ZINC000000168167 401688819 /nfs/dbraw/zinc/68/88/19/401688819.db2.gz ODPKAYDGXBEOJX-UHFFFAOYSA-N -2 0 315.281 2.344 50 0 DEAARL O=C([O-])c1cc(F)ccc1[N-]S(=O)(=O)c1cccs1 ZINC000021007701 182259438 /nfs/dbraw/zinc/25/94/38/182259438.db2.gz HSNPMHHWJIJUPA-UHFFFAOYSA-N -2 0 301.320 2.386 50 0 DEAARL O=C([O-])c1cccc2c1S(=O)(=O)c1c(cccc1C(=O)[O-])O2 ZINC000004798618 304266491 /nfs/dbraw/zinc/26/64/91/304266491.db2.gz GWAHIADCSFKKFO-UHFFFAOYSA-N -2 0 320.278 2.022 50 0 DEAARL COc1ccc([S@](=O)c2ccccc2C(=O)[O-])c(C(=O)[O-])c1 ZINC000000173135 401688900 /nfs/dbraw/zinc/68/89/00/401688900.db2.gz QXLKMOGKWWLDGM-QFIPXVFZSA-N -2 0 320.322 2.258 50 0 DEAARL Cc1ccc(C(=O)[O-])cc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-] ZINC000000191445 301533320 /nfs/dbraw/zinc/53/33/20/301533320.db2.gz GKIJHFZQSITLDG-RYUDHWBXSA-N -2 0 303.314 2.299 50 0 DEAARL 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302.124 2.424 50 0 DEAARL O=C([O-])C(F)(F)C(F)(F)C(=O)[N-]Cc1cccc(Cl)c1 ZINC000004389145 181105701 /nfs/dbraw/zinc/10/57/01/181105701.db2.gz ROWVCMHQAVXBKO-UHFFFAOYSA-N -2 0 313.634 2.311 50 0 DEAARL O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)c[nH]1 ZINC000022157168 182310973 /nfs/dbraw/zinc/31/09/73/182310973.db2.gz LUFHQHBMALYQKJ-UHFFFAOYSA-N -2 0 300.723 2.167 50 0 DEAARL Cc1cc(C(=O)[O-])ccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-] ZINC000005051056 301154961 /nfs/dbraw/zinc/15/49/61/301154961.db2.gz XPDDQQBUSDMSSV-RYUDHWBXSA-N -2 0 303.314 2.299 50 0 DEAARL Cc1[n-]n2c(nc(C)c(CCC(=O)[O-])c2=O)c1-c1ccccc1 ZINC000003882738 181052475 /nfs/dbraw/zinc/05/24/75/181052475.db2.gz YILLPNWQRYWGAB-UHFFFAOYSA-N -2 0 311.341 2.324 50 0 DEAARL O=C([O-])c1cc(NC(=O)Cc2cccs2)cc(C(=O)[O-])c1 ZINC000004713486 181141157 /nfs/dbraw/zinc/14/11/57/181141157.db2.gz RDIUAPMIVXAYJJ-UHFFFAOYSA-N -2 0 305.311 2.326 50 0 DEAARL O=C([O-])c1csc(S(=O)(=O)[N-]c2ccc(F)cc2)c1 ZINC000015243157 401816673 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