smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=CC(=O)C=CC1=NNc1ccc(S(=O)(=O)[O-])cc1 ZINC000017303040 368731450 /nfs/dbraw/zinc/73/14/50/368731450.db2.gz WBDYNFVXLPCVNZ-PFONDFGASA-N -1 0 292.316 3.363 40 10 CGCBRM Cc1ccc(N=Nc2c(N)[n-]n3c2nc(C)cc3=O)cc1 ZINC000101944940 370297900 /nfs/dbraw/zinc/29/79/00/370297900.db2.gz GNPICRULBQPUIN-ISLYRVAYSA-N -1 0 282.307 3.049 40 10 CGCBRM COc1ccc2c(c1)[C@H](C)CC(C)(C)N2[C@@H](C)C(=O)[O-] ZINC000223829289 295273300 /nfs/dbraw/zinc/27/33/00/295273300.db2.gz VOVLPQNDCXDISP-MNOVXSKESA-N -1 0 277.364 3.261 40 10 CGCBRM O=CC1=CC(=NNc2ccccc2C(=O)[O-])C=CC1=O ZINC000070462701 369802881 /nfs/dbraw/zinc/80/28/81/369802881.db2.gz RWWLFUWOGLKVOP-FOCLMDBBSA-N -1 0 270.244 3.318 40 10 CGCBRM COc1ccc2c(c1)[C@@H](C)CC(C)(C)N2[C@@H](C)C(=O)[O-] ZINC000223829228 295269664 /nfs/dbraw/zinc/26/96/64/295269664.db2.gz VOVLPQNDCXDISP-QWRGUYRKSA-N -1 0 277.364 3.261 40 10 CGCBRM CC(C)[C@H]1Nc2c(C(=O)[O-])cccc2[C@H]2C=CC[C@@H]21 ZINC000004003416 368526232 /nfs/dbraw/zinc/52/62/32/368526232.db2.gz PSKHTFSTWOYDKO-COPLHBTASA-N -1 0 257.333 3.495 40 10 CGCBRM O=C([O-])c1ccccc1N[N+](=O)c1ccccc1C(=O)[O-] ZINC000111907724 370407638 /nfs/dbraw/zinc/40/76/38/370407638.db2.gz MBUVKGDWMUDLBP-UHFFFAOYSA-N -1 0 286.243 3.009 40 10 CGCBRM CCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2CC(=O)[O-] ZINC000223827925 376264396 /nfs/dbraw/zinc/26/43/96/376264396.db2.gz GKMQBZIDYSQXBY-LLVKDONJSA-N -1 0 277.364 3.262 40 10 CGCBRM COCCCn1c(CCC(=O)[O-])ccc1-c1ccccc1 ZINC000014153033 391931023 /nfs/dbraw/zinc/93/10/23/391931023.db2.gz SECMCQMRMBSCDY-UHFFFAOYSA-N -1 0 287.359 3.209 40 10 CGCBRM Nc1c2ccc(-c3cccs3)nc2sc1C(=O)[O-] ZINC000005740881 303493158 /nfs/dbraw/zinc/49/31/58/303493158.db2.gz YNNBEYCNFHGGEX-UHFFFAOYSA-N -1 0 276.342 3.305 40 10 CGCBRM O=C([O-])[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@@H]21 ZINC000004342544 304155154 /nfs/dbraw/zinc/15/51/54/304155154.db2.gz AXSHRZCSKZMLCK-HOTUBEGUSA-N -1 0 299.248 3.124 40 10 CGCBRM O=C1c2ccccc2C(=O)C1=C([O-])c1ccc(Cl)cc1 ZINC000105628501 370349614 /nfs/dbraw/zinc/34/96/14/370349614.db2.gz MDXWLVDZYYAYPN-UHFFFAOYSA-N -1 0 284.698 3.218 40 10 CGCBRM O=C1C=CC(=NNc2ccccc2)C=C1S(=O)(=O)[O-] ZINC000004804116 344860285 /nfs/dbraw/zinc/86/02/85/344860285.db2.gz UXBSELBRJZPCKJ-BUHFOSPRSA-N -1 0 278.289 3.054 40 10 CGCBRM CCOc1ccccc1-n1c(C)cc(C(=O)[O-])c1C ZINC000019803700 368766644 /nfs/dbraw/zinc/76/66/44/368766644.db2.gz GOCLBGXDMDQEPK-UHFFFAOYSA-N -1 0 259.305 3.191 40 10 CGCBRM Cc1cc(CCC(=O)[O-])c(C)n1-c1ccc(C)cc1 ZINC000019949577 368789215 /nfs/dbraw/zinc/78/92/15/368789215.db2.gz WHUPBBVTSJXGJR-UHFFFAOYSA-N -1 0 257.333 3.420 40 10 CGCBRM COC(=O)c1sc2c(cnc3c(C)cc(F)cc23)c1[O-] ZINC000064874767 292040995 /nfs/dbraw/zinc/04/09/95/292040995.db2.gz DTMUMTWDQLKWBT-UHFFFAOYSA-N -1 0 291.303 3.389 40 10 CGCBRM CN(C)c1ccc(CNc2cccc(C(=O)[O-])c2)cc1 ZINC000006356920 170195060 /nfs/dbraw/zinc/19/50/60/170195060.db2.gz IZUICJQYRGQISK-UHFFFAOYSA-N -1 0 270.332 3.063 40 10 CGCBRM Cc1cc(/C=C\[N+](=O)[O-])c(C)n1-c1ccccc1C(=O)[O-] ZINC000409203120 261148242 /nfs/dbraw/zinc/14/82/42/261148242.db2.gz UPDXVEXZXJJWOZ-FPLPWBNLSA-N -1 0 286.287 3.040 40 10 CGCBRM O=C([O-])[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@H]21 ZINC000000127764 304155179 /nfs/dbraw/zinc/15/51/79/304155179.db2.gz AXSHRZCSKZMLCK-YGOYTEALSA-N -1 0 299.248 3.124 40 10 CGCBRM CCCN(c1ccc(OCC)cc1)[C@@H](CC)C(=O)[O-] ZINC000224999173 376291603 /nfs/dbraw/zinc/29/16/03/376291603.db2.gz OIZBWWVYENRRAK-AWEZNQCLSA-N -1 0 265.353 3.165 40 10 CGCBRM Cc1cc(C=O)c(C)n1-c1cc(C(=O)[O-])ccc1Cl ZINC000005587442 301266411 /nfs/dbraw/zinc/26/64/11/301266411.db2.gz FHOYSDPDGFMJOK-UHFFFAOYSA-N -1 0 277.707 3.258 40 10 CGCBRM CCCN(c1ccc(OC)c(Cl)c1)[C@@H](C)C(=O)[O-] ZINC000225002930 376292274 /nfs/dbraw/zinc/29/22/74/376292274.db2.gz FASRICBKSOGFOW-VIFPVBQESA-N -1 0 271.744 3.038 40 10 CGCBRM COC(=O)c1sc(Sc2ccccc2)cc1[O-] ZINC000096510941 392257645 /nfs/dbraw/zinc/25/76/45/392257645.db2.gz AXXRKVCMLOASAY-UHFFFAOYSA-N -1 0 266.343 3.392 40 10 CGCBRM COC(=O)c1sc2c(cnc3c(F)cc(F)cc23)c1[O-] ZINC000040175563 292040965 /nfs/dbraw/zinc/04/09/65/292040965.db2.gz PAGHGHBBCKNRSG-UHFFFAOYSA-N -1 0 295.266 3.220 40 10 CGCBRM O=C1C=C([O-])C=CC1=NNc1ccccc1[N+](=O)[O-] ZINC000102890894 370314325 /nfs/dbraw/zinc/31/43/25/370314325.db2.gz FIIZIGIBHJBQIJ-YPKPFQOOSA-N -1 0 259.221 3.421 40 10 CGCBRM O=C1C=C([O-])C=CC1=NNc1ccc([N+](=O)[O-])cc1 ZINC000253986961 377703770 /nfs/dbraw/zinc/70/37/70/377703770.db2.gz NGPGYVQZGRJHFJ-UHFFFAOYSA-N -1 0 259.221 3.421 40 10 CGCBRM CC1(C)Cc2c(cc(CC(=O)[O-])n2-c2ccccc2)C(=O)C1 ZINC000072221216 281369256 /nfs/dbraw/zinc/36/92/56/281369256.db2.gz UCTMRJYWSFIZJC-UHFFFAOYSA-N -1 0 297.354 3.260 40 10 CGCBRM COc1ccc2c(c1)[C@H](C)CC(C)(C)N2[C@H](C)C(=O)[O-] ZINC000260725380 328055359 /nfs/dbraw/zinc/05/53/59/328055359.db2.gz VOVLPQNDCXDISP-GHMZBOCLSA-N -1 0 277.364 3.261 40 10 CGCBRM O=C([O-])[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@@H]2C=CC[C@@H]21 ZINC000004342543 304155188 /nfs/dbraw/zinc/15/51/88/304155188.db2.gz AXSHRZCSKZMLCK-VDDIYKPWSA-N -1 0 299.248 3.124 40 10 CGCBRM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1nccs1 ZINC000104620924 281701495 /nfs/dbraw/zinc/70/14/95/281701495.db2.gz SWYUQAUPXOHAFD-RJLNKPMYSA-N -1 0 285.332 3.018 40 10 CGCBRM COc1ccc(-n2c(C)cc(/C=C/C(=O)[O-])c2C)cc1 ZINC000021952274 171339956 /nfs/dbraw/zinc/33/99/56/171339956.db2.gz XBFAVNKNIRBRDQ-RUDMXATFSA-N -1 0 271.316 3.201 40 10 CGCBRM Nc1ccc(NN=C2C=CC(=O)C(C(=O)[O-])=C2)cc1 ZINC000100314815 370275649 /nfs/dbraw/zinc/27/56/49/370275649.db2.gz DQMAUXIQILXETR-NXVVXOECSA-N -1 0 257.249 3.088 40 10 CGCBRM O=C([O-])c1ccc(N[N+](=O)c2ccc(C(=O)[O-])cc2)cc1 ZINC000012429049 368613357 /nfs/dbraw/zinc/61/33/57/368613357.db2.gz ZYVHVGJGLOEEKD-UHFFFAOYSA-N -1 0 286.243 3.009 40 10 CGCBRM O=C([O-])c1ccc(N[N+](=O)c2ccc(C(=O)[O-])cc2)cc1 ZINC000101183789 370288126 /nfs/dbraw/zinc/28/81/26/370288126.db2.gz ZYVHVGJGLOEEKD-FOCLMDBBSA-N -1 0 286.243 3.009 40 10 CGCBRM CCCN(c1ccc(OC)c(Cl)c1)[C@@H](CC)C(=O)[O-] ZINC000225003047 376292044 /nfs/dbraw/zinc/29/20/44/376292044.db2.gz DOLHIMCVOGJJQG-LBPRGKRZSA-N -1 0 285.771 3.428 40 10 CGCBRM COC(=O)c1sc2c(cnc3cc(F)ccc23)c1[O-] ZINC000064874568 292041080 /nfs/dbraw/zinc/04/10/80/292041080.db2.gz FIUNYKCJRYESNA-UHFFFAOYSA-N -1 0 277.276 3.081 40 10 CGCBRM CCCCCCC(=O)C(=O)c1ccc(O)c(C)c1[O-] ZINC000001563298 368417893 /nfs/dbraw/zinc/41/78/93/368417893.db2.gz YWJYBRHDOHHUNG-UHFFFAOYSA-N -1 0 264.321 3.128 40 10 CGCBRM CCCN(CCCC(=O)[O-])c1ccc(OC)c(Cl)c1 ZINC000225002992 376292070 /nfs/dbraw/zinc/29/20/70/376292070.db2.gz YYLDFPWMJJOAML-UHFFFAOYSA-N -1 0 285.771 3.430 40 10 CGCBRM CCCN(c1ccc(OC)c(Cl)c1)[C@H](CC)C(=O)[O-] ZINC000260677428 328007139 /nfs/dbraw/zinc/00/71/39/328007139.db2.gz DOLHIMCVOGJJQG-GFCCVEGCSA-N -1 0 285.771 3.428 40 10 CGCBRM O=C([O-])CCN1c2ccccc2Oc2ccccc21 ZINC000006269875 304053453 /nfs/dbraw/zinc/05/34/53/304053453.db2.gz AWOWBVDJKXFKFV-UHFFFAOYSA-N -1 0 255.273 3.405 40 10 CGCBRM Cc1ccc(N=Nc2c3[n-][nH]nc-3ccc2=O)cc1 ZINC000013130011 280755777 /nfs/dbraw/zinc/75/57/77/280755777.db2.gz LYJIGLUCSHCFJC-JQIJEIRASA-N -1 0 253.265 3.387 40 10 CGCBRM Cc1[n-]n(-c2ccccc2)c(=O)c1C(=S)c1ccccc1 ZINC000100921781 392269400 /nfs/dbraw/zinc/26/94/00/392269400.db2.gz DJCKXFCIGOSLNV-HNNXBMFYSA-N -1 0 294.379 3.444 40 10 CGCBRM Cc1[n-]n(-c2ccccc2)c(=O)c1Sc1ccc(C)cn1 ZINC000104882168 186029249 /nfs/dbraw/zinc/02/92/49/186029249.db2.gz BRVLHXITHJSYEC-OAHLLOKOSA-N -1 0 297.383 3.273 40 10 CGCBRM O=C([O-])c1ccccc1NN=Nc1ccccc1[N+](=O)[O-] ZINC000005080964 304266983 /nfs/dbraw/zinc/26/69/83/304266983.db2.gz JBFMKQSIRRSZNJ-UHFFFAOYSA-N -1 0 286.247 3.404 40 10 CGCBRM COC(=O)c1sc2c(cnc3c(C)ccc(F)c23)c1[O-] ZINC000064874846 292041058 /nfs/dbraw/zinc/04/10/58/292041058.db2.gz YVVBIOXHGXUJTA-UHFFFAOYSA-N -1 0 291.303 3.389 40 10 CGCBRM CCN(CCCC(=O)[O-])c1ccc(OC)c(Cl)c1 ZINC000225002759 376292349 /nfs/dbraw/zinc/29/23/49/376292349.db2.gz HVOVGDVJNIAGKT-UHFFFAOYSA-N -1 0 271.744 3.040 40 10 CGCBRM COC(=O)c1sc(OCc2ccccc2)c(Cl)c1[O-] ZINC000096510971 392257387 /nfs/dbraw/zinc/25/73/87/392257387.db2.gz SHHVCFLQMQTYDI-UHFFFAOYSA-N -1 0 298.747 3.473 40 10 CGCBRM O=C1C=C([O-])C=CC1=NNc1ccccc1[N+](=O)[O-] ZINC000018023913 368737332 /nfs/dbraw/zinc/73/73/32/368737332.db2.gz FIIZIGIBHJBQIJ-BUHFOSPRSA-N -1 0 259.221 3.421 40 10 CGCBRM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cccc(O)c1 ZINC000013893495 368669900 /nfs/dbraw/zinc/66/99/00/368669900.db2.gz CQKRKYXHDDNWHB-HEWTWTGNSA-N -1 0 294.314 3.267 40 10 CGCBRM CC(=Nc1cccnc1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000112106250 370410445 /nfs/dbraw/zinc/41/04/45/370410445.db2.gz FPKYRVSWBTUHJY-VBKFSLOCSA-N -1 0 292.342 3.190 40 10 CGCBRM CCOc1ccc2c(c1)C(C)=CC(C)(C)N2CC(=O)[O-] ZINC000223824170 286570475 /nfs/dbraw/zinc/57/04/75/286570475.db2.gz RSZCPDNRWCYGJP-UHFFFAOYSA-N -1 0 275.348 3.172 40 10 CGCBRM C[C@H](C(=O)[O-])c1ccc(-c2ccc(O)c(O)c2)c(F)c1 ZINC000006030310 170170003 /nfs/dbraw/zinc/17/00/03/170170003.db2.gz PXJMZAQJKURKMR-QMMMGPOBSA-N -1 0 276.263 3.092 40 10 in-vitro CGCBRM Nc1ccc(NN=C2C=CC(=O)C(C(=O)[O-])=C2)cc1 ZINC000012405042 368611611 /nfs/dbraw/zinc/61/16/11/368611611.db2.gz DQMAUXIQILXETR-FOCLMDBBSA-N -1 0 257.249 3.088 40 10 CGCBRM O=C([O-])[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@@H]2C=CC[C@H]21 ZINC000004342545 304155083 /nfs/dbraw/zinc/15/50/83/304155083.db2.gz AXSHRZCSKZMLCK-KBVBSXBZSA-N -1 0 299.248 3.124 40 10 CGCBRM Cc1ccc(Cl)c2c1N[C@@H](C(=O)[O-])[C@H]1CC=C[C@@H]21 ZINC000058850859 301597392 /nfs/dbraw/zinc/59/73/92/301597392.db2.gz UVHKXWWWOZRAIC-VYUIOLGVSA-N -1 0 263.724 3.187 40 10 CGCBRM CC(C)[C@H]1Nc2c(C(=O)[O-])cccc2[C@H]2C=CC[C@H]21 ZINC000000970805 368399469 /nfs/dbraw/zinc/39/94/69/368399469.db2.gz PSKHTFSTWOYDKO-MISXGVKJSA-N -1 0 257.333 3.495 40 10 CGCBRM Cc1[n-]n(-c2ccccc2)c(=O)c1Sc1ccc(C)cn1 ZINC000016348000 368711925 /nfs/dbraw/zinc/71/19/25/368711925.db2.gz BRVLHXITHJSYEC-HNNXBMFYSA-N -1 0 297.383 3.273 40 10 CGCBRM O=C([O-])[C@H](Cc1ccccc1)NC(=O)/N=N/c1ccccc1 ZINC000017379159 368733874 /nfs/dbraw/zinc/73/38/74/368733874.db2.gz CPPLHMUZFBBMNN-HLAUDOPJSA-N -1 0 297.314 3.176 40 10 CGCBRM C[C@@H](C(=O)[O-])c1ccc(-c2ccc(O)c(O)c2)c(F)c1 ZINC000006037083 170170248 /nfs/dbraw/zinc/17/02/48/170170248.db2.gz PXJMZAQJKURKMR-MRVPVSSYSA-N -1 0 276.263 3.092 40 10 in-vitro CGCBRM Cc1ccc2c(c1[S-])C(=O)c1ccccc1C2=O ZINC000004783240 301917482 /nfs/dbraw/zinc/91/74/82/301917482.db2.gz YFKIFFTWFZTQCH-UHFFFAOYSA-N -1 0 254.310 3.059 40 10 CGCBRM O=C1C=C([O-])C=CC1=NNc1ccc([N+](=O)[O-])cc1 ZINC000018030581 368737674 /nfs/dbraw/zinc/73/76/74/368737674.db2.gz NGPGYVQZGRJHFJ-YPKPFQOOSA-N -1 0 259.221 3.421 40 10 CGCBRM CC[C@@H](C(=O)[O-])N(CC)c1ccc(OC)c(Cl)c1 ZINC000225002816 376291675 /nfs/dbraw/zinc/29/16/75/376291675.db2.gz USSKNOZWUKDHMH-NSHDSACASA-N -1 0 271.744 3.038 40 10 CGCBRM O=C1C=C([O-])C=CC1=NNc1cccc([N+](=O)[O-])c1 ZINC000018067684 368738018 /nfs/dbraw/zinc/73/80/18/368738018.db2.gz VXGDALQPLLWULX-BUHFOSPRSA-N -1 0 259.221 3.421 40 10 CGCBRM Oc1ccc(F)cc1C1=NN[C@H](c2cccs2)C1 ZINC000000551525 368386480 /nfs/dbraw/zinc/38/64/80/368386480.db2.gz HHSPIRCQQSDQRU-NSHDSACASA-N -1 0 262.309 3.032 40 10 CGCBRM CCSc1sc(C(=O)OC)c([O-])c1Cl ZINC000096510984 392257594 /nfs/dbraw/zinc/25/75/94/392257594.db2.gz FAEWQMPHGBLTPJ-UHFFFAOYSA-N -1 0 252.744 3.006 40 10 CGCBRM Cc1cc(/N=N\c2ccc(C(=O)[O-])cc2)c(N)cc1N ZINC000104366278 301037558 /nfs/dbraw/zinc/03/75/58/301037558.db2.gz UTXYSINXDDCJGR-ZCXUNETKSA-N -1 0 270.292 3.273 40 10 CGCBRM O=S(=O)([O-])/N=N\c1ccc(OCc2ccccc2)cc1 ZINC000104093666 304767934 /nfs/dbraw/zinc/76/79/34/304767934.db2.gz PBEGACORNQUPJD-PFONDFGASA-N -1 0 292.316 3.152 40 10 CGCBRM CCCN(c1ccc(OC)c(Cl)c1)[C@H](C)C(=O)[O-] ZINC000260677434 328007084 /nfs/dbraw/zinc/00/70/84/328007084.db2.gz FASRICBKSOGFOW-SECBINFHSA-N -1 0 271.744 3.038 40 10 CGCBRM O=C1C=C([O-])C=CC1=NNc1cccc([N+](=O)[O-])c1 ZINC000102847865 185794659 /nfs/dbraw/zinc/79/46/59/185794659.db2.gz VXGDALQPLLWULX-YPKPFQOOSA-N -1 0 259.221 3.421 40 10 CGCBRM CC[C@H](C(=O)[O-])N(CC)c1ccc(OC)c(Cl)c1 ZINC000225002861 189742927 /nfs/dbraw/zinc/74/29/27/189742927.db2.gz USSKNOZWUKDHMH-LLVKDONJSA-N -1 0 271.744 3.038 40 10 CGCBRM O=C1C=CC(=NNc2ccccc2)C=C1S(=O)(=O)[O-] ZINC000104366597 370343379 /nfs/dbraw/zinc/34/33/79/370343379.db2.gz UXBSELBRJZPCKJ-YPKPFQOOSA-N -1 0 278.289 3.054 40 10 CGCBRM O=S(=O)([O-])CNc1ccc(/N=N/c2ccccc2)cc1 ZINC000004822945 170024005 /nfs/dbraw/zinc/02/40/05/170024005.db2.gz HSISJPSTCSBMGL-FOCLMDBBSA-N -1 0 291.332 3.359 40 10 CGCBRM Cc1cc(/N=N/c2ccc(C(=O)[O-])cc2)c(N)cc1N ZINC000004523116 301037786 /nfs/dbraw/zinc/03/77/86/301037786.db2.gz UTXYSINXDDCJGR-ISLYRVAYSA-N -1 0 270.292 3.273 40 10 CGCBRM Cc1ccc(N=Nc2c3[n-]nnc3ccc2O)cc1 ZINC000100368299 392265214 /nfs/dbraw/zinc/26/52/14/392265214.db2.gz LYJIGLUCSHCFJC-PEZBUJJGSA-N -1 0 253.265 3.387 40 10 CGCBRM O=S(=O)([O-])/N=N/c1ccc(OCc2ccccc2)cc1 ZINC000018038076 368737592 /nfs/dbraw/zinc/73/75/92/368737592.db2.gz PBEGACORNQUPJD-CCEZHUSRSA-N -1 0 292.316 3.152 40 10 CGCBRM CCOc1ccc2c(c1)[C@@H](C)CC(C)(C)N2CC(=O)[O-] ZINC000223827867 376264420 /nfs/dbraw/zinc/26/44/20/376264420.db2.gz GKMQBZIDYSQXBY-NSHDSACASA-N -1 0 277.364 3.262 40 10 CGCBRM O=C([O-])[C@H](Cc1ccccc1)NC(=O)/N=N\c1ccccc1 ZINC000104072918 370335762 /nfs/dbraw/zinc/33/57/62/370335762.db2.gz CPPLHMUZFBBMNN-JGWKNBOWSA-N -1 0 297.314 3.176 40 10 CGCBRM COC(=O)c1sc(SC(C)C)c(Cl)c1[O-] ZINC000096510985 392257838 /nfs/dbraw/zinc/25/78/38/392257838.db2.gz XMJSVXVIGPBPCC-UHFFFAOYSA-N -1 0 266.771 3.394 40 10 CGCBRM COc1ccc2c(c1)C(C)=CC(C)(C)N2[C@H](C)C(=O)[O-] ZINC000260714476 328056069 /nfs/dbraw/zinc/05/60/69/328056069.db2.gz CLTLSSVTFQPEIU-LLVKDONJSA-N -1 0 275.348 3.170 40 10 CGCBRM Cc1cc(CCC(=O)[O-])c(C)n1-c1ccccc1C ZINC000057544994 369540829 /nfs/dbraw/zinc/54/08/29/369540829.db2.gz FWFVRNCPNDUYCB-UHFFFAOYSA-N -1 0 257.333 3.420 40 10 CGCBRM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1nccs1 ZINC000104620921 392278154 /nfs/dbraw/zinc/27/81/54/392278154.db2.gz SWYUQAUPXOHAFD-GTVMRRANSA-N -1 0 285.332 3.018 40 10 CGCBRM COc1ccc(-n2c(C)cc(C(=O)[O-])c2C)cc1Cl ZINC000021952459 171340262 /nfs/dbraw/zinc/34/02/62/171340262.db2.gz ATBMNDTVQUZTRD-UHFFFAOYSA-N -1 0 279.723 3.454 40 10 CGCBRM COc1ccc2c(c1)[C@@H](C)CC(C)(C)N2[C@H](C)C(=O)[O-] ZINC000260725383 328055324 /nfs/dbraw/zinc/05/53/24/328055324.db2.gz VOVLPQNDCXDISP-WDEREUQCSA-N -1 0 277.364 3.261 40 10 CGCBRM CCCN(CCCC(=O)[O-])c1ccc(OCC)cc1 ZINC000224999112 376291989 /nfs/dbraw/zinc/29/19/89/376291989.db2.gz XTJLPUOKLIWPGI-UHFFFAOYSA-N -1 0 265.353 3.167 40 10 CGCBRM COc1ccc(C)cc1-n1c(C)cc(C(=O)[O-])c1C ZINC000021951550 256810417 /nfs/dbraw/zinc/81/04/17/256810417.db2.gz XYNKUIQQNMWZOV-UHFFFAOYSA-N -1 0 259.305 3.109 40 10 CGCBRM Cc1[n-]n(-c2ccccc2)c(=O)c1C(=S)c1ccccc1 ZINC000005416495 170096427 /nfs/dbraw/zinc/09/64/27/170096427.db2.gz DJCKXFCIGOSLNV-OAHLLOKOSA-N -1 0 294.379 3.444 40 10 CGCBRM O=S(=O)([O-])c1ccc(/N=N/c2ccccc2)cc1 ZINC000003845141 304768547 /nfs/dbraw/zinc/76/85/47/304768547.db2.gz AJMNDPOSKIBVGX-BUHFOSPRSA-N -1 0 262.290 3.349 40 10 in-vitro CGCBRM O=C1C=CC(=NNc2ccc(S(=O)(=O)[O-])cc2)C=C1 ZINC000100441646 370279126 /nfs/dbraw/zinc/27/91/26/370279126.db2.gz CNYMBHPFLJWLJW-YPKPFQOOSA-N -1 0 278.289 3.054 40 10 CGCBRM O=C([O-])C1=CC(=NNc2ccc([N+](=O)[O-])cc2)C=CC1=O ZINC000100134073 185705913 /nfs/dbraw/zinc/70/59/13/185705913.db2.gz YVJPMMYYRNHJAU-PFONDFGASA-N -1 0 287.231 3.414 40 10 in-vitro CGCBRM CCCN(c1ccc(OCC)cc1)[C@H](CC)C(=O)[O-] ZINC000260679471 328007009 /nfs/dbraw/zinc/00/70/09/328007009.db2.gz OIZBWWVYENRRAK-CQSZACIVSA-N -1 0 265.353 3.165 40 10 CGCBRM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)/N=N\c1ccccc1 ZINC000104072923 370335950 /nfs/dbraw/zinc/33/59/50/370335950.db2.gz CPPLHMUZFBBMNN-ORIGZDJFSA-N -1 0 297.314 3.176 40 10 CGCBRM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)/N=N/c1ccccc1 ZINC000004974483 170047223 /nfs/dbraw/zinc/04/72/23/170047223.db2.gz CPPLHMUZFBBMNN-IWHJNQCMSA-N -1 0 297.314 3.176 40 10 CGCBRM Cc1cc(CCC(=O)[O-])c(C)n1-c1cccc(C)c1 ZINC000057544997 369540688 /nfs/dbraw/zinc/54/06/88/369540688.db2.gz OXJOXQGJRFHDOH-UHFFFAOYSA-N -1 0 257.333 3.420 40 10 CGCBRM CCN(CC)c1ccc(/C=C/C(=O)[O-])cc1Br ZINC000216884700 376169025 /nfs/dbraw/zinc/16/90/25/376169025.db2.gz UKONCECWKWUBDD-SOFGYWHQSA-N -1 0 298.180 3.393 40 10 CGCBRM CC1=CC(=O)C=CC1=NNc1ccc(S(=O)(=O)[O-])cc1 ZINC000004804120 344860240 /nfs/dbraw/zinc/86/02/40/344860240.db2.gz WBDYNFVXLPCVNZ-CCEZHUSRSA-N -1 0 292.316 3.363 40 10 CGCBRM COc1ccc(-n2c(C)cc(CCC(=O)[O-])c2C)cc1 ZINC000019949633 368789338 /nfs/dbraw/zinc/78/93/38/368789338.db2.gz DINVOYSBPFYPGP-UHFFFAOYSA-N -1 0 273.332 3.120 40 10 CGCBRM O=C([O-])[C@@H]1Nc2c3ccccc3ccc2[C@@H]2C=CC[C@@H]21 ZINC000058850984 304154727 /nfs/dbraw/zinc/15/47/27/304154727.db2.gz AICOSTSZERAMDV-DVOMOZLQSA-N -1 0 265.312 3.378 40 10 CGCBRM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cccc(O)c1 ZINC000100554625 392267102 /nfs/dbraw/zinc/26/71/02/392267102.db2.gz CQKRKYXHDDNWHB-ZDBRSUKYSA-N -1 0 294.314 3.267 40 10 CGCBRM COc1ccc2c(c1)C(C)=CC(C)(C)N2[C@@H](C)C(=O)[O-] ZINC000223825121 376264935 /nfs/dbraw/zinc/26/49/35/376264935.db2.gz CLTLSSVTFQPEIU-NSHDSACASA-N -1 0 275.348 3.170 40 10 CGCBRM O=CC1=CC(=NNc2ccc(C(=O)[O-])cc2)C=CC1=O ZINC000020405760 171182086 /nfs/dbraw/zinc/18/20/86/171182086.db2.gz GGNYTUKTKFDKNE-FOCLMDBBSA-N -1 0 270.244 3.318 40 10 CGCBRM COC(=O)c1sc2c(cnc3c(F)ccc(F)c23)c1[O-] ZINC000064875143 292041008 /nfs/dbraw/zinc/04/10/08/292041008.db2.gz ULZMNGAOMOLEOJ-UHFFFAOYSA-N -1 0 295.266 3.220 40 10 CGCBRM