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-])[C@@H]1CN(Cc2ccc(Cl)cc2)c2ccccc2O1 ZINC000225331228 201694208 /nfs/dbraw/zinc/69/42/08/201694208.db2.gz ZZOZKNFMERZXLN-HNNXBMFYSA-N -1 0 303.745 3.192 40 0 DGABRM Cc1ccccc1NC(=O)CSc1ccccc1C(=O)[O-] ZINC000004134806 181077594 /nfs/dbraw/zinc/07/75/94/181077594.db2.gz FWORAOULMJZZJL-UHFFFAOYSA-N -1 0 301.367 3.424 40 0 DGABRM CC(C)(C)OC(=O)N1CCC[C@@]1(Cc1cccs1)C(=O)[O-] ZINC000004241233 181087477 /nfs/dbraw/zinc/08/74/77/181087477.db2.gz DDYQQTCCFAWKHK-OAHLLOKOSA-N -1 0 311.403 3.145 40 0 DGABRM COc1ccc([C@@H](CC(=O)[O-])NC(=O)C2CCCCC2)cc1C ZINC000004748860 181147568 /nfs/dbraw/zinc/14/75/68/181147568.db2.gz VGXCKYIXONXVRM-OAHLLOKOSA-N -1 0 319.401 3.216 40 0 DGABRM COC(=O)N1NC2=C(C[C@@H](C(C)(C)C)CC2)[C@]1(O)C(F)(F)F ZINC000409106414 291189507 /nfs/dbraw/zinc/18/95/07/291189507.db2.gz LYTQNJILMVMVKP-RVBZMBCESA-N -1 0 322.327 3.138 40 0 DGABRM Cc1ccc([C@@H](C)NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])c(C)c1 ZINC000006203615 181319229 /nfs/dbraw/zinc/31/92/29/181319229.db2.gz CEHUAPDITCBLMG-KBMXLJTQSA-N -1 0 303.402 3.372 40 0 DGABRM C[C@]12CC[C@H]3[C@@H](CC=C4NC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)[O-] ZINC000006500173 181346643 /nfs/dbraw/zinc/34/66/43/181346643.db2.gz WNUUCDPRBZUXGL-UUBMZHIOSA-N -1 0 317.429 3.334 40 0 DGABRM Cc1ccc(N2CCN([C@H](C(=O)[O-])c3cccc(C)c3)CC2)cc1 ZINC000091690151 193092179 /nfs/dbraw/zinc/09/21/79/193092179.db2.gz HGEVNCCXUGKFIH-IBGZPJMESA-N -1 0 324.424 3.251 40 0 DGABRM Cc1cc(C(=O)[O-])ccc1NC(=S)NCc1ccccc1 ZINC000216927824 201503974 /nfs/dbraw/zinc/50/39/74/201503974.db2.gz JEMZHZOJAMNNFM-UHFFFAOYSA-N -1 0 300.383 3.180 40 0 DGABRM O=C([O-])C1(Cc2ccc(-c3ccncc3)cc2F)CCOCC1 ZINC000257324315 203049568 /nfs/dbraw/zinc/04/95/68/203049568.db2.gz WOCXYIVVGFAUSH-UHFFFAOYSA-N -1 0 315.344 3.312 40 0 DGABRM CCCC(=O)NC(=S)Nc1cc(Cl)cc(Cl)c1[O-] ZINC000009140569 181603498 /nfs/dbraw/zinc/60/34/98/181603498.db2.gz TUPLYVLRDVCLTN-UHFFFAOYSA-N -1 0 307.202 3.312 40 0 DGABRM O=C([O-])CCC[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000012649180 181785394 /nfs/dbraw/zinc/78/53/94/181785394.db2.gz CKTKTEQFRVSTPP-CQSZACIVSA-N -1 0 305.374 3.290 40 0 DGABRM CC(C)c1ccc(Cc2n[n-]c(NCc3ccco3)nc2=O)cc1 ZINC000016806903 182061344 /nfs/dbraw/zinc/06/13/44/182061344.db2.gz SYDSQMABOWRBHP-UHFFFAOYSA-N -1 0 324.384 3.084 40 0 DGABRM COc1ncccc1-c1cc(=O)n2[n-]c(-c3cccs3)cc2n1 ZINC000019594653 182132793 /nfs/dbraw/zinc/13/27/93/182132793.db2.gz KAXCXESTTAMNDM-UHFFFAOYSA-N -1 0 324.365 3.234 40 0 DGABRM C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000019815877 182153692 /nfs/dbraw/zinc/15/36/92/182153692.db2.gz NOEWMQAPQGHRFC-JTQLQIEISA-N -1 0 319.744 3.444 40 0 DGABRM O=C([O-])c1ccc(NC(=O)CSCc2ccc(F)cc2)cc1 ZINC000020111586 182188621 /nfs/dbraw/zinc/18/86/21/182188621.db2.gz XWSXIBRQPWIUTE-UHFFFAOYSA-N -1 0 319.357 3.396 40 0 DGABRM Cc1ccccc1OCC(=O)Nc1ccc(Cl)c(C(=O)[O-])c1 ZINC000020143743 182191735 /nfs/dbraw/zinc/19/17/35/182191735.db2.gz ARHXOCKTYQIARZ-UHFFFAOYSA-N -1 0 319.744 3.364 40 0 DGABRM CCCCOP(=O)(OCCCC)N1CCC[C@@H]1C(=O)[O-] ZINC000031829946 182625612 /nfs/dbraw/zinc/62/56/12/182625612.db2.gz AZOUZRQKKVKOFZ-GFCCVEGCSA-N -1 0 307.327 3.277 40 0 DGABRM O=C([O-])c1c(Br)c(Cl)nc2ccc(F)cc21 ZINC000095096646 304216864 /nfs/dbraw/zinc/21/68/64/304216864.db2.gz OUHOYBBGMRTWSY-UHFFFAOYSA-N -1 0 304.502 3.488 40 0 DGABRM O=C([O-])c1cc(Cl)ccc1OCC(=O)Nc1ccccc1F ZINC000013083538 304224519 /nfs/dbraw/zinc/22/45/19/304224519.db2.gz DCUGEKSEGYGMIQ-UHFFFAOYSA-N -1 0 323.707 3.195 40 0 DGABRM O=C([O-])c1cc(-c2cnc(-c3cccnc3)nc2)cn1CC1CC1 ZINC000110069745 194307835 /nfs/dbraw/zinc/30/78/35/194307835.db2.gz AIRMBLVIOBDXLM-UHFFFAOYSA-N -1 0 320.352 3.115 40 0 DGABRM CC(C)[C@H](NC(=O)/C(=C/c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000062714350 257129034 /nfs/dbraw/zinc/12/90/34/257129034.db2.gz VTYDYAFCYBOIQE-KJCUYJGMSA-N -1 0 323.392 3.453 40 0 DGABRM C[C@H](NC(=O)/C=C/c1cccc(Oc2ccccc2)c1)C(=O)[O-] ZINC000062715459 257129249 /nfs/dbraw/zinc/12/92/49/257129249.db2.gz NKEJRQNPDGJGGS-NHAQELONSA-N -1 0 311.337 3.081 40 0 DGABRM CCCCOc1ccc(/C=C/C(=O)N[C@@H](C(=O)[O-])C(C)C)cc1 ZINC000033460365 257129789 /nfs/dbraw/zinc/12/97/89/257129789.db2.gz NTUXWHFDUZRVKO-VGMNTSGFSA-N -1 0 319.401 3.104 40 0 DGABRM CC(C)CO[C@@]1(C(F)(F)F)Oc2ccccc2C=C1C(=O)[O-] ZINC000217809743 257131342 /nfs/dbraw/zinc/13/13/42/257131342.db2.gz VWZNXGHZCXTUMG-CQSZACIVSA-N -1 0 316.275 3.478 40 0 DGABRM Cc1cccc(C)c1NC(=O)Nc1ccc(C(=O)[O-])c(O)c1 ZINC000004771262 257218406 /nfs/dbraw/zinc/21/84/06/257218406.db2.gz OLLNZJDWPKTXKK-UHFFFAOYSA-N -1 0 300.314 3.351 40 0 DGABRM CC(C)c1c(C(=O)[O-])n[nH]c1-c1ccc2c(c1)OCCCO2 ZINC000072220429 400375967 /nfs/dbraw/zinc/37/59/67/400375967.db2.gz CMORCGCGEZPSFK-UHFFFAOYSA-N -1 0 302.330 3.060 40 0 DGABRM CC(C)(C)c1ccc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1 ZINC000090158895 401262174 /nfs/dbraw/zinc/26/21/74/401262174.db2.gz GHNJFMHXVOPQIV-XYOKQWHBSA-N -1 0 319.382 3.105 40 0 DGABRM COc1ccc(F)cc1S(=O)(=O)[N-]c1c(C)cccc1C ZINC000010301863 286322005 /nfs/dbraw/zinc/32/20/05/286322005.db2.gz LWMMCOXZCXYDMS-UHFFFAOYSA-N -1 0 309.362 3.252 40 0 DGABRM CC(C)(C)OC(=O)N1CCC(C(=O)[O-])(c2ccccc2F)CC1 ZINC000035572063 278381522 /nfs/dbraw/zinc/38/15/22/278381522.db2.gz WQZKZFIHTLSMTL-UHFFFAOYSA-N -1 0 323.364 3.179 40 0 DGABRM CC(C)Cc1ccc(C(=O)[O-])cc1I ZINC000039951748 279240704 /nfs/dbraw/zinc/24/07/04/279240704.db2.gz JLFFWJFGLZFAKV-UHFFFAOYSA-N -1 0 304.127 3.188 40 0 DGABRM C[C@@H]([C@@H](O)c1ccccc1)C(O)(C(F)(F)F)C(F)(F)F ZINC000001639152 431233106 /nfs/dbraw/zinc/23/31/06/431233106.db2.gz USWUWAGJWLNXBZ-IONNQARKSA-N -1 0 302.214 3.212 40 0 DGABRM COc1ccc(-c2nc3ccccc3s2)cc1S(=O)(=O)[O-] ZINC000001665937 431235391 /nfs/dbraw/zinc/23/53/91/431235391.db2.gz WJENXRHKDSZJIL-UHFFFAOYSA-N -1 0 321.379 3.219 40 0 DGABRM C[C@@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@@](C)(C(=O)[O-])C1(C)C ZINC000003210623 431286405 /nfs/dbraw/zinc/28/64/05/431286405.db2.gz ZIPFLVNUPROOQC-OHNRDTAOSA-N -1 0 317.429 3.261 40 0 DGABRM Cc1cc(=O)[nH]c(SCCOc2ccc(Cl)c(C)c2)n1 ZINC000004625631 431301309 /nfs/dbraw/zinc/30/13/09/431301309.db2.gz BLVAXPJAKFEMOR-UHFFFAOYSA-N -1 0 310.806 3.211 40 0 DGABRM O=C([O-])[C@@H]1CS[C@H](c2ccccc2)N1C(=O)c1ccccc1 ZINC000004407279 431301663 /nfs/dbraw/zinc/30/16/63/431301663.db2.gz SURFXRHLXJAOSD-GOEBONIOSA-N -1 0 313.378 3.028 40 0 DGABRM O=C([O-])c1ccccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000013080200 431546052 /nfs/dbraw/zinc/54/60/52/431546052.db2.gz CGXOCYAQXDFKOT-UHFFFAOYSA-N -1 0 305.717 3.056 40 0 DGABRM Cc1cccc(NC(=O)COc2cc(Cl)ccc2C(=O)[O-])c1 ZINC000013085192 431547689 /nfs/dbraw/zinc/54/76/89/431547689.db2.gz VLKLHEISSQOEOW-UHFFFAOYSA-N -1 0 319.744 3.364 40 0 DGABRM O=C([O-])c1ccc(Cl)c(NC(=O)c2cccnc2Cl)c1 ZINC000013167564 431549385 /nfs/dbraw/zinc/54/93/85/431549385.db2.gz JNTMCISKCUOLRV-UHFFFAOYSA-N -1 0 311.124 3.339 40 0 DGABRM Cc1ccc([C@@H](C)NC(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-])cc1C ZINC000013320349 431552100 /nfs/dbraw/zinc/55/21/00/431552100.db2.gz MJSKIYANFCWTMW-KBMXLJTQSA-N -1 0 301.386 3.148 40 0 DGABRM COc1ccccc1-c1cc(=O)n(-c2nc3ccccc3o2)[n-]1 ZINC000014607860 431593053 /nfs/dbraw/zinc/59/30/53/431593053.db2.gz YOSVIMZTNUNKFE-UHFFFAOYSA-N -1 0 307.309 3.395 40 0 DGABRM Cc1ccnc(SCc2cc(=O)n(-c3ccc(F)cc3)[n-]2)n1 ZINC000014162656 431580948 /nfs/dbraw/zinc/58/09/48/431580948.db2.gz OUOSGWLJIPEGSH-UHFFFAOYSA-N -1 0 316.361 3.108 40 0 DGABRM CCCc1nn2c([n-]1)nc(-c1cccc3ccccc31)cc2=O ZINC000017031047 431616109 /nfs/dbraw/zinc/61/61/09/431616109.db2.gz UWSBLJWQMDKLIC-UHFFFAOYSA-N -1 0 304.353 3.190 40 0 DGABRM Cc1cc(C)c(-c2c(CC(=O)[O-])sc3ncnn32)cc1C ZINC000095095783 431921889 /nfs/dbraw/zinc/92/18/89/431921889.db2.gz VPRDAYLCJPIJPL-UHFFFAOYSA-N -1 0 301.371 3.010 40 0 DGABRM O=C([O-])[C@@H]1CCC(=O)N(CC2CCCC2)[C@H]1c1ccccc1 ZINC000096515686 431954755 /nfs/dbraw/zinc/95/47/55/431954755.db2.gz COANTQJOBMJGGR-WBVHZDCISA-N -1 0 301.386 3.241 40 0 DGABRM O=c1cc(COc2ccccn2)nc2c(-c3ccccc3)c[n-]n21 ZINC000100732976 431982773 /nfs/dbraw/zinc/98/27/73/431982773.db2.gz YBUAKPOEDBYBQH-UHFFFAOYSA-N -1 0 318.336 3.076 40 0 DGABRM Cc1c(-c2cccc(C)c2)[n-]n2c1nc(-c1cnn(C)c1)cc2=O ZINC000100776344 431982603 /nfs/dbraw/zinc/98/26/03/431982603.db2.gz KPCRGTZQZCYWJP-UHFFFAOYSA-N -1 0 319.368 3.119 40 0 DGABRM C[C@@H](O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000101089929 431983537 /nfs/dbraw/zinc/98/35/37/431983537.db2.gz ZUJMMGHIYSAEOU-IUODEOHRSA-N -1 0 310.349 3.401 40 0 in-vitro DGABRM CCCN(CC(=O)[O-])C(=O)c1cc(C2CC2)nc2ccccc21 ZINC000184882705 432443442 /nfs/dbraw/zinc/44/34/42/432443442.db2.gz LTCGWSODKHTSRA-UHFFFAOYSA-N -1 0 312.369 3.049 40 0 DGABRM CCc1nccn1Cc1ncc(-c2ccccc2C(=O)[O-])s1 ZINC000257210286 432417824 /nfs/dbraw/zinc/41/78/24/432417824.db2.gz BTYYNKQCFXFYTL-UHFFFAOYSA-N -1 0 313.382 3.316 40 0 DGABRM O=C([O-])c1cccc(N2CC(c3cccc(C(F)(F)F)c3)C2)n1 ZINC000263435115 432544465 /nfs/dbraw/zinc/54/44/65/432544465.db2.gz UYXZXNSCKJQJOL-UHFFFAOYSA-N -1 0 322.286 3.402 40 0 DGABRM Cc1cc(C(=O)[O-])ccc1NC(=S)NC(=O)C1CCCCC1 ZINC000226353660 432704469 /nfs/dbraw/zinc/70/44/69/432704469.db2.gz TXHJJGFBVWMNAI-UHFFFAOYSA-N -1 0 320.414 3.087 40 0 DGABRM COc1cc2c(cc1S(=O)(=O)[N-]c1ccccc1)CCCC2 ZINC000223519106 432676610 /nfs/dbraw/zinc/67/66/10/432676610.db2.gz OXDIOXCMVXVGLT-UHFFFAOYSA-N -1 0 317.410 3.375 40 0 DGABRM CSc1ccc(Cl)cc1S(=O)(=O)[N-]c1nccs1 ZINC000223441044 432676635 /nfs/dbraw/zinc/67/66/35/432676635.db2.gz HWWKXAMATBZBID-UHFFFAOYSA-N -1 0 320.848 3.319 40 0 DGABRM CCOc1ccc(C[C@@H](OCc2ccccc2)C(=O)[O-])cc1 ZINC000225108823 432686068 /nfs/dbraw/zinc/68/60/68/432686068.db2.gz HBENCFBYLAUQGU-QGZVFWFLSA-N -1 0 300.354 3.298 40 0 DGABRM CCOc1ccccc1C[C@@H](Oc1ccc(OC)cc1)C(=O)[O-] ZINC000225104965 432686172 /nfs/dbraw/zinc/68/61/72/432686172.db2.gz IOFOEBZZUMZLJP-QGZVFWFLSA-N -1 0 316.353 3.169 40 0 DGABRM COc1cccc(O[C@H](Cc2ccc(Cl)cc2)C(=O)[O-])c1 ZINC000225061469 432686225 /nfs/dbraw/zinc/68/62/25/432686225.db2.gz SJURMAOGLIYWEA-OAHLLOKOSA-N -1 0 306.745 3.423 40 0 DGABRM CCOc1ccc(C[C@@H](Oc2ccccc2C)C(=O)[O-])cc1 ZINC000225106430 432686526 /nfs/dbraw/zinc/68/65/26/432686526.db2.gz LYJGELMLFFMPNW-QGZVFWFLSA-N -1 0 300.354 3.468 40 0 DGABRM CCOc1ccc(C[C@H](Oc2ccccc2OC)C(=O)[O-])cc1 ZINC000225107571 432686824 /nfs/dbraw/zinc/68/68/24/432686824.db2.gz XYUWSFYEHLIWEH-KRWDZBQOSA-N -1 0 316.353 3.169 40 0 DGABRM O=C([O-])CN(Cc1ccc(F)cc1)C(=O)c1cccc(Cl)c1 ZINC000225318193 432688503 /nfs/dbraw/zinc/68/85/03/432688503.db2.gz LIUMZDWFHGCOBY-UHFFFAOYSA-N -1 0 321.735 3.206 40 0 DGABRM CCc1ccc2c(c1)CCCN2C(=O)[C@H]1CCCC[C@H]1C(=O)[O-] ZINC000005471532 288575660 /nfs/dbraw/zinc/57/56/60/288575660.db2.gz LFYMXNFTDYJBDH-JKSUJKDBSA-N -1 0 315.413 3.419 40 0 DGABRM C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)[O-])o2)C[C@H](C)O1 ZINC000257240352 297030185 /nfs/dbraw/zinc/03/01/85/297030185.db2.gz HTCJQYBBYOERGV-BETUJISGSA-N -1 0 315.369 3.254 40 0 DGABRM O=C([O-])c1cn(Cc2ccc(Cl)cc2)nc1C(F)(F)F ZINC000408717726 434591407 /nfs/dbraw/zinc/59/14/07/434591407.db2.gz QJPIIUDLFZZVEY-UHFFFAOYSA-N -1 0 304.655 3.302 40 0 DGABRM O=C1[N-]C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)N1 ZINC000408822017 434591758 /nfs/dbraw/zinc/59/17/58/434591758.db2.gz CLTZCFDMRXTHDJ-IZZDOVSWSA-N -1 0 323.135 3.434 40 0 DGABRM Cc1n[nH]c(SC(=Cc2ccc(C(C)C)cc2)C(=O)[O-])n1 ZINC000409189101 434597301 /nfs/dbraw/zinc/59/73/01/434597301.db2.gz IOBPRAVZPUBHPW-JYRVWZFOSA-N -1 0 303.387 3.454 40 0 DGABRM CCCN1C(=O)N/C(=C/c2cc(Cl)c([O-])c(Cl)c2)C1=O ZINC000409248861 434599220 /nfs/dbraw/zinc/59/92/20/434599220.db2.gz RUCGRFPWLFFZGM-UXBLZVDNSA-N -1 0 315.156 3.002 40 0 DGABRM Cc1c(-c2ccccc2)[n-]n2c1nc(-c1ccncc1)cc2=O ZINC000019557609 300905511 /nfs/dbraw/zinc/90/55/11/300905511.db2.gz KMIOCUZEHOFFJH-UHFFFAOYSA-N -1 0 302.337 3.472 40 0 DGABRM NC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)[O-] ZINC000001707734 303338490 /nfs/dbraw/zinc/33/84/90/303338490.db2.gz VLHPTNVVTJTDHN-UHFFFAOYSA-N -1 0 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3.387 40 0 DGABRM COc1ccc(O[C@H](Cc2cc(C)ccc2OC)C(=O)[O-])cc1 ZINC000225118322 432686043 /nfs/dbraw/zinc/68/60/43/432686043.db2.gz FPJNURXKGQKRFK-QGZVFWFLSA-N -1 0 316.353 3.087 40 0 DGABRM COc1cccc(C[C@H](Oc2ccccc2Cl)C(=O)[O-])c1 ZINC000225098990 432686063 /nfs/dbraw/zinc/68/60/63/432686063.db2.gz AJMQVQDSZHVKID-HNNXBMFYSA-N -1 0 306.745 3.423 40 0 DGABRM COc1ccccc1C[C@H](Oc1cc(C)cc(C)c1)C(=O)[O-] ZINC000225096824 432686727 /nfs/dbraw/zinc/68/67/27/432686727.db2.gz WEQBNCXWFGMJDJ-KRWDZBQOSA-N -1 0 300.354 3.387 40 0 DGABRM Cc1cccc(NC(=O)[C@H](CC(C)C)[N-]C(=O)C(F)(F)F)c1 ZINC000408720025 434593339 /nfs/dbraw/zinc/59/33/39/434593339.db2.gz IVHXVONENTYDNJ-LBPRGKRZSA-N -1 0 316.323 3.027 40 0 DGABRM O=C([O-])[C@@H]1C[C@H]2C[C@H](C[N@H+](Cc3cccnc3)C2)c2ccccc21 ZINC000665887156 436091780 /nfs/dbraw/zinc/09/17/80/436091780.db2.gz CGUOIWJAVHKUCD-GPMSIDNRSA-N -1 0 322.408 3.259 40 0 DGABRM Cc1cc(C(=O)[O-])ccc1NC(=O)c1ccc(Br)o1 ZINC000013391135 301154993 /nfs/dbraw/zinc/15/49/93/301154993.db2.gz SNTYXYRVYSEXSE-UHFFFAOYSA-N -1 0 324.130 3.301 40 0 DGABRM Cc1ccsc1[C@@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000237789226 302311818 /nfs/dbraw/zinc/31/18/18/302311818.db2.gz LRQYXXNTIPGXKR-OLZOCXBDSA-N -1 0 301.367 3.497 40 0 DGABRM Cc1ccsc1C(=O)N(CCC(=O)[O-])Cc1ccccc1 ZINC000013428949 545653349 /nfs/dbraw/zinc/65/33/49/545653349.db2.gz IXJAPXIYYFZHPW-UHFFFAOYSA-N -1 0 303.383 3.174 40 0 DGABRM O=C([O-])c1cc2cccc(Br)c2nc1OCC1CC1 ZINC000685936810 549809731 /nfs/dbraw/zinc/80/97/31/549809731.db2.gz AOOYYIHKPJFEAC-UHFFFAOYSA-N -1 0 322.158 3.484 40 0 DGABRM CC[C@H](NC(=O)Cc1cccc(C(=O)[O-])c1)c1cccs1 ZINC000262104657 1204305521 /nfs/dbraw/zinc/30/55/21/1204305521.db2.gz HWBNAOBZEHQPBK-ZDUSSCGKSA-N -1 0 303.383 3.256 40 0 DGABRM C[C@H]1c2ccccc2CN1C(=O)N=c1nc(C(C)(C)C)[n-]s1 ZINC000331751657 234081758 /nfs/dbraw/zinc/08/17/58/234081758.db2.gz GANHZPNNTXMUSK-JTQLQIEISA-N -1 0 316.430 3.366 40 0 DGABRM CN(C)c1ccc2c(c1)Cc1cc(NC(=O)CCC(=O)[O-])ccc1-2 ZINC000001602194 180877893 /nfs/dbraw/zinc/87/78/93/180877893.db2.gz HYLYKWYMZCSEEJ-UHFFFAOYSA-N -1 0 324.380 3.127 40 0 DGABRM O=C([O-])C1(c2ccc(F)c(Br)c2)CCC(=O)CC1 ZINC000090651086 304034948 /nfs/dbraw/zinc/03/49/48/304034948.db2.gz RJFMYUWHXLZDOQ-UHFFFAOYSA-N -1 0 315.138 3.054 40 0 DGABRM O=C([O-])[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(Cl)c1 ZINC000004614596 181129982 /nfs/dbraw/zinc/12/99/82/181129982.db2.gz ZGTPSBXINNLAJG-HTEOGMQZSA-N -1 0 311.740 3.165 40 0 DGABRM CCc1ccc(S(=O)(=O)[N-]c2ccccc2C(C)=O)cc1 ZINC000005260036 181223638 /nfs/dbraw/zinc/22/36/38/181223638.db2.gz WXANKMQNDUHZGV-UHFFFAOYSA-N -1 0 303.383 3.252 40 0 DGABRM CCOc1ccc([C@H](CC(=O)[O-])NC(=O)c2ccccc2)cc1 ZINC000005686506 181271940 /nfs/dbraw/zinc/27/19/40/181271940.db2.gz PSIQYMQAEJPPNC-INIZCTEOSA-N -1 0 313.353 3.031 40 0 DGABRM O=C([O-])[C@@H]1CC2(SCCCS2)c2cc(F)ccc2O1 ZINC000026460455 304099226 /nfs/dbraw/zinc/09/92/26/304099226.db2.gz YMQXVPAZYSEQDG-NSHDSACASA-N -1 0 300.376 3.084 40 0 DGABRM Cc1ccc(C(=O)[O-])c(OCC(=O)Nc2ccccc2Cl)c1 ZINC000217724064 201524136 /nfs/dbraw/zinc/52/41/36/201524136.db2.gz ITTMTWCLAIHSBW-UHFFFAOYSA-N -1 0 319.744 3.364 40 0 DGABRM COc1ccccc1O[C@@H](Cc1cccc(C)c1C)C(=O)[O-] ZINC000225023104 201682907 /nfs/dbraw/zinc/68/29/07/201682907.db2.gz NQLHYGWARCWXJQ-KRWDZBQOSA-N -1 0 300.354 3.387 40 0 DGABRM COc1cccc(O[C@H](Cc2ccc(C)cc2C)C(=O)[O-])c1 ZINC000225026110 201684048 /nfs/dbraw/zinc/68/40/48/201684048.db2.gz AMOKDCVSHFVYHK-QGZVFWFLSA-N -1 0 300.354 3.387 40 0 DGABRM CCOc1ccc(C[C@H](Oc2cccc(C)c2)C(=O)[O-])cc1 ZINC000225106551 201686793 /nfs/dbraw/zinc/68/67/93/201686793.db2.gz ZDMMQLUPMGRIHH-KRWDZBQOSA-N -1 0 300.354 3.468 40 0 DGABRM COc1ccc(Cl)cc1C[C@H](Oc1ccccc1)C(=O)[O-] ZINC000225119643 201688380 /nfs/dbraw/zinc/68/83/80/201688380.db2.gz VJKYYHVAISYCBX-HNNXBMFYSA-N -1 0 306.745 3.423 40 0 DGABRM O=C([O-])c1ccc(Cl)c(NC(=S)NCc2ccco2)c1 ZINC000225155393 201689065 /nfs/dbraw/zinc/68/90/65/201689065.db2.gz QZDBAGBCYYNCBQ-UHFFFAOYSA-N -1 0 310.762 3.118 40 0 DGABRM CC(=O)N1CCC[C@H](c2ccc(-c3cccc(C(=O)[O-])c3)cn2)C1 ZINC000257304265 203027402 /nfs/dbraw/zinc/02/74/02/203027402.db2.gz SKUUYPBRNQRAKG-KRWDZBQOSA-N -1 0 324.380 3.173 40 0 DGABRM COc1cccc(C(=O)Nc2cc(C(=O)[O-])ccc2Cl)c1 ZINC000013167583 181835465 /nfs/dbraw/zinc/83/54/65/181835465.db2.gz DHFIXSVNDCCIMD-UHFFFAOYSA-N -1 0 305.717 3.299 40 0 DGABRM COc1ccc(/C=C/C(=O)Nc2ccc(C(=O)[O-])cc2C)cc1 ZINC000013391067 181847958 /nfs/dbraw/zinc/84/79/58/181847958.db2.gz VKMBMWKMQXQGCX-BJMVGYQFSA-N -1 0 311.337 3.354 40 0 DGABRM Cc1cc(Nc2cccc(C(=O)[O-])c2)nc(N2CCCCC2)n1 ZINC000019798013 182151024 /nfs/dbraw/zinc/15/10/24/182151024.db2.gz LJRABQYQRVJVMB-UHFFFAOYSA-N -1 0 312.373 3.217 40 0 DGABRM CC(C)n1cc(C(=O)[O-])c(=O)c2cc(Br)ccc21 ZINC000020131719 182190620 /nfs/dbraw/zinc/19/06/20/182190620.db2.gz UKBFOGXGHQIIAM-UHFFFAOYSA-N -1 0 310.147 3.043 40 0 DGABRM O=C(NC(=S)Nc1ccccc1[S-])c1cccc(F)c1 ZINC000021596227 182280971 /nfs/dbraw/zinc/28/09/71/182280971.db2.gz RFFSAGNNVXUDGL-UHFFFAOYSA-N -1 0 306.387 3.241 40 0 DGABRM CCCCOc1ccc(C(=O)[O-])cc1I ZINC000039951773 183023784 /nfs/dbraw/zinc/02/37/84/183023784.db2.gz VGNKAZNRASCZBX-UHFFFAOYSA-N -1 0 320.126 3.168 40 0 DGABRM O=[P@@]([O-])(O)[C@@H](NCc1ccccc1)c1ccc(Cl)cc1 ZINC000065090417 184310273 /nfs/dbraw/zinc/31/02/73/184310273.db2.gz URHPWORLJYZZLJ-CQSZACIVSA-N -1 0 311.705 3.306 40 0 DGABRM O=C([O-])C1(c2cc(-c3ccc(Br)cc3)on2)CC1 ZINC000072220592 257124338 /nfs/dbraw/zinc/12/43/38/257124338.db2.gz GHTUZEPNPQWSQL-UHFFFAOYSA-N -1 0 308.131 3.220 40 0 DGABRM COc1ccc(-c2cc(C(=O)[O-])c3c(n2)onc3C2CC2)cc1 ZINC000062710600 257129059 /nfs/dbraw/zinc/12/90/59/257129059.db2.gz OCKVIMJLRJRSRR-UHFFFAOYSA-N -1 0 310.309 3.474 40 0 DGABRM O=C([O-])c1ccc2c(c1)[C@@]1(C[C@H]1c1cccc(Cl)c1)C(=O)N2 ZINC000217476934 257131715 /nfs/dbraw/zinc/13/17/15/257131715.db2.gz LRYFFHUOYDEECO-SUMWQHHRSA-N -1 0 313.740 3.416 40 0 DGABRM O=C([O-])c1ccc2c(c1)[C@@]1(C[C@@H]1c1ccccc1Cl)C(=O)N2 ZINC000217476414 257131783 /nfs/dbraw/zinc/13/17/83/257131783.db2.gz NRCFBBJFOVKPPU-SJKOYZFVSA-N -1 0 313.740 3.416 40 0 DGABRM O=C([O-])c1conc1[C@H](O[C@@H]1CCCCO1)c1ccccc1 ZINC000504659479 257141407 /nfs/dbraw/zinc/14/14/07/257141407.db2.gz CTEKQMBDOVQCNP-UKRRQHHQSA-N -1 0 303.314 3.005 40 0 DGABRM O=C([O-])c1conc1[C@@H](O[C@H]1CCCCO1)c1ccc(F)cc1 ZINC000504206477 257149973 /nfs/dbraw/zinc/14/99/73/257149973.db2.gz VAKCHQZZVIWYSP-ZFWWWQNUSA-N -1 0 321.304 3.145 40 0 DGABRM CCCCCC(=O)NC(=S)Nc1cccc(C(=O)[O-])c1C ZINC000006569745 257218583 /nfs/dbraw/zinc/21/85/83/257218583.db2.gz JUSDTLUAJYSSBC-UHFFFAOYSA-N -1 0 308.403 3.087 40 0 DGABRM Cc1nnc2c3ccccc3nc(Nc3ccc(C(=O)[O-])cc3)n12 ZINC000007500065 400106426 /nfs/dbraw/zinc/10/64/26/400106426.db2.gz ZNMBNTAWUDTVNW-UHFFFAOYSA-N -1 0 319.324 3.028 40 0 DGABRM O=C([O-])c1nc(-c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1 ZINC000008730842 400128134 /nfs/dbraw/zinc/12/81/34/400128134.db2.gz BWRJCGGLCBUTBM-UHFFFAOYSA-N -1 0 317.707 3.425 40 0 DGABRM CCc1nnc(S/C(=C\c2c[nH]c3ccccc23)C(=O)[O-])o1 ZINC000213416452 400945578 /nfs/dbraw/zinc/94/55/78/400945578.db2.gz IBMPZWAZIUNUKT-GHXNOFRVSA-N -1 0 315.354 3.331 40 0 DGABRM CC(C)C[C@](C)(CC(=O)[O-])C(=O)N1C[C@H](C)C(F)(F)[C@@H](C)C1 ZINC000634937660 401382521 /nfs/dbraw/zinc/38/25/21/401382521.db2.gz PVGPXNKEGGTWMW-SLEUVZQESA-N -1 0 319.392 3.263 40 0 DGABRM Cc1nc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)sc1C ZINC000028248845 425820619 /nfs/dbraw/zinc/82/06/19/425820619.db2.gz KAODAIHCDMEYLF-UHFFFAOYSA-N -1 0 322.455 3.440 40 0 DGABRM CC(=O)Oc1c(Br)cc(C(C)C)cc1C(=O)[O-] ZINC000057339584 278222584 /nfs/dbraw/zinc/22/25/84/278222584.db2.gz IKPJEAPWXUIFIL-UHFFFAOYSA-N -1 0 301.136 3.196 40 0 DGABRM O=C([O-])CCC(=O)Nc1ccc(-c2cnc3ccccc3n2)cc1 ZINC000000356410 431170824 /nfs/dbraw/zinc/17/08/24/431170824.db2.gz WEBFVRHJCYPWEF-UHFFFAOYSA-N -1 0 321.336 3.100 40 0 DGABRM CCc1cc2c(nc(C)nc2N[C@@H](C(=O)[O-])[C@H](C)CC)s1 ZINC000000572981 431202063 /nfs/dbraw/zinc/20/20/63/431202063.db2.gz CUXKTIBIQATDCJ-PRHODGIISA-N -1 0 307.419 3.473 40 0 DGABRM CC1=C(C)SC(=C2Sc3[nH]c(=O)[nH]c(=O)c3S2)S1 ZINC000001636581 431232793 /nfs/dbraw/zinc/23/27/93/431232793.db2.gz HEGJLDDPEVAORA-UHFFFAOYSA-N -1 0 316.454 3.119 40 0 DGABRM CCc1ccc2c(c1)CCCN2C(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-] ZINC000005471525 431311168 /nfs/dbraw/zinc/31/11/68/431311168.db2.gz LFYMXNFTDYJBDH-CVEARBPZSA-N -1 0 315.413 3.419 40 0 DGABRM CC(C)(C)c1nnc(Nc2ccc(C(F)(F)F)cc2)[n-]c1=O ZINC000002718761 431265117 /nfs/dbraw/zinc/26/51/17/431265117.db2.gz GFOFOSKKRCDFRA-UHFFFAOYSA-N -1 0 312.295 3.225 40 0 DGABRM CCCc1nnc(SCCCOc2cccc(C(=O)[O-])c2)o1 ZINC000008731627 431408734 /nfs/dbraw/zinc/40/87/34/431408734.db2.gz HRGGDJDDJOURCG-UHFFFAOYSA-N -1 0 322.386 3.282 40 0 DGABRM COc1ccc(-c2cc(C(=O)[O-])nn2-c2ccccc2)cc1OC ZINC000011801953 431481853 /nfs/dbraw/zinc/48/18/53/431481853.db2.gz CDWNTJIWBLFDOB-UHFFFAOYSA-N -1 0 324.336 3.255 40 0 DGABRM COC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000012417579 431506043 /nfs/dbraw/zinc/50/60/43/431506043.db2.gz IOQFFVWYRWJEKD-CQSZACIVSA-N -1 0 324.332 3.194 40 0 biogenic,in-vitro DGABRM Cc1cc(C)cc(C[C@H](CC(=O)[O-])C(=O)NC2CCCCC2)c1 ZINC000012445702 431510311 /nfs/dbraw/zinc/51/03/11/431510311.db2.gz RCOYPDWUFLTDPM-MRXNPFEDSA-N -1 0 317.429 3.386 40 0 DGABRM Cc1cc(NC(=O)c2cc3ccccc3o2)cc(C(=O)[O-])c1O ZINC000020139658 431622585 /nfs/dbraw/zinc/62/25/85/431622585.db2.gz JIZQEUDSRRJJEH-UHFFFAOYSA-N -1 0 311.293 3.397 40 0 DGABRM Cc1ccc(NC(=O)c2nc3ccccc3c(=O)[n-]2)cc1Cl ZINC000028210292 431702207 /nfs/dbraw/zinc/70/22/07/431702207.db2.gz KXNDMYPYSFKMKX-UHFFFAOYSA-N -1 0 313.744 3.137 40 0 DGABRM Cc1cccnc1[N-]S(=O)(=O)c1ccc2c(c1)CCCC2 ZINC000028247963 431702359 /nfs/dbraw/zinc/70/23/59/431702359.db2.gz GVEPYHXYLGENFP-UHFFFAOYSA-N -1 0 302.399 3.070 40 0 DGABRM O=C([O-])CCCc1nc(-c2cc(Cl)cc(Cl)c2)no1 ZINC000089262148 431862872 /nfs/dbraw/zinc/86/28/72/431862872.db2.gz MOAMIYYMGPFKBI-UHFFFAOYSA-N -1 0 301.129 3.451 40 0 DGABRM COCCCn1c(CCCC(=O)[O-])nc2cc(Cl)ccc21 ZINC000095095660 431922283 /nfs/dbraw/zinc/92/22/83/431922283.db2.gz JOKNESVELCOTNS-UHFFFAOYSA-N -1 0 310.781 3.134 40 0 DGABRM CCOCCn1c(CCCC(=O)[O-])nc2cc(Cl)ccc21 ZINC000095095661 431922415 /nfs/dbraw/zinc/92/24/15/431922415.db2.gz BVDYJXFNLGICDI-UHFFFAOYSA-N -1 0 310.781 3.134 40 0 DGABRM CCOc1ccc([N-]S(=O)(=O)c2ccc(C)cc2OC)cc1 ZINC000054363337 431970920 /nfs/dbraw/zinc/97/09/20/431970920.db2.gz ZQYDIEQJBLPHSJ-UHFFFAOYSA-N -1 0 321.398 3.203 40 0 DGABRM CCC(=C([O-])c1ccc(-c2ccccc2)cc1)S(C)(=O)=O ZINC000096518030 431954561 /nfs/dbraw/zinc/95/45/61/431954561.db2.gz CIJQRINRHKAKNK-MRXNPFEDSA-N -1 0 302.395 3.360 40 0 DGABRM CCOC(=O)c1ccc(-n2[n-]c(-c3ccccc3)cc2=O)cc1 ZINC000101007680 431983471 /nfs/dbraw/zinc/98/34/71/431983471.db2.gz VORFWHKKRLDGGJ-UHFFFAOYSA-N -1 0 308.337 3.422 40 0 DGABRM CC(C)=CCC[C@]1(C)C=Cc2c(cc(C)n(CC(=O)[O-])c2=O)O1 ZINC000257225693 432420239 /nfs/dbraw/zinc/42/02/39/432420239.db2.gz FHJCUQDJRCGOID-GOSISDBHSA-N -1 0 317.385 3.152 40 0 DGABRM Cc1cc(-c2cccc(C(=O)[O-])c2)nc([C@H]2CCCCN2C)n1 ZINC000257287725 432423711 /nfs/dbraw/zinc/42/37/11/432423711.db2.gz PRGKTKUYOAEABL-MRXNPFEDSA-N -1 0 311.385 3.307 40 0 DGABRM O=C([O-])c1cnc(-c2ccccc2)nc1/C=C/c1cncs1 ZINC000193405089 432472372 /nfs/dbraw/zinc/47/23/72/432472372.db2.gz XKRXUAUANDCVFP-VOTSOKGWSA-N -1 0 309.350 3.469 40 0 DGABRM CC(C)(C)c1ccc(-c2nc(SCCC(=O)[O-])n[nH]2)cc1 ZINC000224972937 432684187 /nfs/dbraw/zinc/68/41/87/432684187.db2.gz HJCIGBDXZWCQIT-UHFFFAOYSA-N -1 0 305.403 3.336 40 0 DGABRM COc1ccccc1O[C@@H](Cc1ccc(Cl)cc1)C(=O)[O-] ZINC000225061331 432686004 /nfs/dbraw/zinc/68/60/04/432686004.db2.gz GQCRSGGTABRXLD-HNNXBMFYSA-N -1 0 306.745 3.423 40 0 DGABRM COc1ccc(O[C@H](Cc2ccccc2Cl)C(=O)[O-])cc1 ZINC000225056804 432686134 /nfs/dbraw/zinc/68/61/34/432686134.db2.gz XQUWZZVKUHIKTB-OAHLLOKOSA-N -1 0 306.745 3.423 40 0 DGABRM CC(C)CO[C@H](Cc1ccc(Br)cc1)C(=O)[O-] ZINC000225067262 432686464 /nfs/dbraw/zinc/68/64/64/432686464.db2.gz FTCUBBKXHMOJSM-GFCCVEGCSA-N -1 0 301.180 3.117 40 0 DGABRM COc1ccc(Cl)c2c(Br)c(C(=O)[O-])cnc12 ZINC000085386381 295143396 /nfs/dbraw/zinc/14/33/96/295143396.db2.gz LJNCOPYUCWBSQI-UHFFFAOYSA-N -1 0 316.538 3.358 40 0 DGABRM O=c1cc(-c2ccccn2)nc2cc(-c3ccc(F)cc3)[n-]n21 ZINC000019402415 304844658 /nfs/dbraw/zinc/84/46/58/304844658.db2.gz OGYSZDIEFHWVEY-UHFFFAOYSA-N -1 0 306.300 3.303 40 0 DGABRM Cc1cc(NC(=O)c2ccccc2Cl)cc(C(=O)[O-])c1O ZINC000020137777 331584389 /nfs/dbraw/zinc/58/43/89/331584389.db2.gz MPIIMFYPRDSUSA-UHFFFAOYSA-N -1 0 305.717 3.305 40 0 DGABRM CCOC(=N)c1cc(Br)c([O-])c(Br)c1 ZINC000228969202 546270960 /nfs/dbraw/zinc/27/09/60/546270960.db2.gz QHHLYLVSLXTNFU-UHFFFAOYSA-N -1 0 322.984 3.279 40 0 DGABRM O=C([O-])C[C@H](NC(=O)c1cccc2c1CCC2)c1ccccc1 ZINC000192845142 662112729 /nfs/dbraw/zinc/11/27/29/662112729.db2.gz BTNOSVZMSIUBLK-KRWDZBQOSA-N -1 0 309.365 3.121 40 0 DGABRM CCCCOc1ccccc1-c1nc(SCCC(=O)[O-])n[nH]1 ZINC000026806829 1193864631 /nfs/dbraw/zinc/86/46/31/1193864631.db2.gz HIRZTYCOJOBOMN-UHFFFAOYSA-N -1 0 321.402 3.217 40 0 DGABRM CC(C)[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CC1 ZINC000100067350 1199246981 /nfs/dbraw/zinc/24/69/81/1199246981.db2.gz OELFLUMRDSZNSF-BBWFWOEESA-N -1 0 317.429 3.261 40 0 in-man DGABRM O=C([O-])CCc1cc(Br)cc(OC(F)(F)F)c1 ZINC000096834642 185389008 /nfs/dbraw/zinc/38/90/08/185389008.db2.gz FTNVEFZTUQQWFW-UHFFFAOYSA-N -1 0 313.069 3.365 40 0 DGABRM COc1cc(NC(=O)C(C)C)ccc1-c1ccc(C(=O)[O-])o1 ZINC000226352610 201776714 /nfs/dbraw/zinc/77/67/14/201776714.db2.gz YYPWDEOGBYCIQB-UHFFFAOYSA-N -1 0 303.314 3.248 40 0 DGABRM CCCCCCC1=C(C)C(=O)N([C@@H](C(=O)[O-])[C@H](C)CC)C1=O ZINC000253402144 186306754 /nfs/dbraw/zinc/30/67/54/186306754.db2.gz NZKFGKHNLPXKQI-BXUZGUMPSA-N -1 0 309.406 3.141 40 0 biogenic,in-vitro DGABRM O=C([O-])[C@@H]1CCCC[C@H]1C(=O)N1CCC(c2ccccc2)CC1 ZINC000000575980 180825058 /nfs/dbraw/zinc/82/50/58/180825058.db2.gz CSQVMZHWIQNHBW-IAGOWNOFSA-N -1 0 315.413 3.284 40 0 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303.745 3.192 40 0 DGABRM O=C([O-])c1cn(Cc2ccccc2Cl)nc1C(F)(F)F ZINC000408717711 434593201 /nfs/dbraw/zinc/59/32/01/434593201.db2.gz PINVXEIYHQJOHZ-UHFFFAOYSA-N -1 0 304.655 3.302 40 0 DGABRM Cc1cc(-c2nc(C(=O)[O-])cc3c4ccccc4n(C)c32)no1 ZINC000575410886 435036493 /nfs/dbraw/zinc/03/64/93/435036493.db2.gz PMQGXMBLAWMGND-UHFFFAOYSA-N -1 0 307.309 3.388 40 0 DGABRM Cc1ccc([C@@H]2CC(C(=O)[O-])=Nc3nc4ccccc4n32)cc1 ZINC000102243765 301723469 /nfs/dbraw/zinc/72/34/69/301723469.db2.gz YHGUDIDDJITDIT-INIZCTEOSA-N -1 0 305.337 3.328 40 0 DGABRM Cc1cc(NC(=O)c2cccc(Cl)c2)cc(C(=O)[O-])c1O ZINC000020138056 331584229 /nfs/dbraw/zinc/58/42/29/331584229.db2.gz QCKIZNDXDKNRIY-UHFFFAOYSA-N -1 0 305.717 3.305 40 0 DGABRM O=C([O-])c1cccc(NC(=S)NCCCc2ccccc2)c1 ZINC000242456855 340712435 /nfs/dbraw/zinc/71/24/35/340712435.db2.gz BPNHBUPIMBZPJL-UHFFFAOYSA-N -1 0 314.410 3.304 40 0 DGABRM Cc1noc([C@@H](C)NC(=O)Nc2ccc(Cl)cc2)c1C(=O)[O-] ZINC000096297090 501014420 /nfs/dbraw/zinc/01/44/20/501014420.db2.gz 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0 301.289 3.281 40 0 DGABRM O=C([O-])[C@H](Sc1nncn1-c1ccccc1)c1ccccc1 ZINC000096305865 431944951 /nfs/dbraw/zinc/94/49/51/431944951.db2.gz YXCOLNDMLVXWBI-CQSZACIVSA-N -1 0 311.366 3.185 40 0 DGABRM CC1(C)Cc2c(sc(NC(=O)c3ccco3)c2C(=O)[O-])CO1 ZINC000005008205 281369899 /nfs/dbraw/zinc/36/98/99/281369899.db2.gz VMYDQLIFTRBNHQ-UHFFFAOYSA-N -1 0 321.354 3.143 40 0 DGABRM O=C([O-])c1ccccc1-c1ccc(CNc2cccnc2)nc1 ZINC000257248953 432423273 /nfs/dbraw/zinc/42/32/73/432423273.db2.gz JFYZRXQOESHQPW-UHFFFAOYSA-N -1 0 305.337 3.454 40 0 DGABRM Cc1cc(NC(=S)NC2CCCCC2)cc(C(=O)[O-])c1O ZINC000216928220 432652005 /nfs/dbraw/zinc/65/20/05/432652005.db2.gz OXYOMMOJNHFKDL-UHFFFAOYSA-N -1 0 308.403 3.018 40 0 DGABRM O=C([O-])/C=C/c1cccc(NC(=S)NCc2ccccc2)c1 ZINC000216928916 432653217 /nfs/dbraw/zinc/65/32/17/432653217.db2.gz FDLYGXCGSRCBHZ-MDZDMXLPSA-N -1 0 312.394 3.271 40 0 DGABRM O=C([O-])c1cc(Br)c(OCc2ccccc2)cc1O ZINC000216934118 432653429 /nfs/dbraw/zinc/65/34/29/432653429.db2.gz 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/nfs/dbraw/zinc/14/61/69/302146169.db2.gz LYEADBZVJWTDFX-INIZCTEOSA-N -1 0 305.337 3.328 40 0 DGABRM O=C([O-])CCSc1ccc2c(c1)CCC(=O)N2CC1CCC1 ZINC000218813583 340498718 /nfs/dbraw/zinc/49/87/18/340498718.db2.gz AZKIFNYOIUAZHB-UHFFFAOYSA-N -1 0 319.426 3.333 40 0 DGABRM CCOC(=O)C=C([O-])c1ccc(Br)cc1Cl ZINC000034151310 520605753 /nfs/dbraw/zinc/60/57/53/520605753.db2.gz KRHXEXDWAMHYNF-UHFFFAOYSA-N -1 0 305.555 3.238 40 0 DGABRM O=C([O-])C[C@@H](NC(=O)c1cccc2c1CCC2)c1ccccc1 ZINC000192845128 662112580 /nfs/dbraw/zinc/11/25/80/662112580.db2.gz BTNOSVZMSIUBLK-QGZVFWFLSA-N -1 0 309.365 3.121 40 0 DGABRM CCCCn1nc(-c2ccccc2Cl)cc(C(=O)[O-])c1=O ZINC000077064431 185087633 /nfs/dbraw/zinc/08/76/33/185087633.db2.gz VPLZYRPTYCPEJS-UHFFFAOYSA-N -1 0 306.749 3.062 40 0 DGABRM Cc1ccc(C)c([C@@H](C)NC(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-])c1 ZINC000005793803 181284307 /nfs/dbraw/zinc/28/43/07/181284307.db2.gz LGACXVYQLUHXOK-ILXRZTDVSA-N -1 0 301.386 3.148 40 0 DGABRM O=C([O-])CN(Cc1ccccc1)C(=O)c1cccc(Cl)c1 ZINC000170310437 432072425 /nfs/dbraw/zinc/07/24/25/432072425.db2.gz NLARXFITGWIGTP-UHFFFAOYSA-N -1 0 303.745 3.067 40 0 DGABRM COC(=O)N1NC2=C(C[C@@H](C(C)(C)C)CC2)[C@@]1(O)C(F)(F)F ZINC000409106410 291189473 /nfs/dbraw/zinc/18/94/73/291189473.db2.gz LYTQNJILMVMVKP-MWODSPESSA-N -1 0 322.327 3.138 40 0 DGABRM O=C([O-])[C@@H]1[C@H](C(=O)Nc2ccc(Cl)cc2F)[C@@H]2CC[C@H]1C2 ZINC000006700323 181373022 /nfs/dbraw/zinc/37/30/22/181373022.db2.gz UGIGBWPOWLIVDC-BCWBERDBSA-N -1 0 311.740 3.165 40 0 DGABRM COc1cccc(O[C@H](Cc2cccc(C)c2C)C(=O)[O-])c1 ZINC000225023236 201682564 /nfs/dbraw/zinc/68/25/64/201682564.db2.gz NYQFPUBWIJGODK-QGZVFWFLSA-N -1 0 300.354 3.387 40 0 DGABRM CCCCO[C@@H](Cc1ccc(Br)cc1)C(=O)[O-] ZINC000225067139 201684865 /nfs/dbraw/zinc/68/48/65/201684865.db2.gz ZYNDYEIBNBOTTP-LBPRGKRZSA-N -1 0 301.180 3.262 40 0 DGABRM Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccc(C(=O)[O-])cc2)c1 ZINC000013710902 181882662 /nfs/dbraw/zinc/88/26/62/181882662.db2.gz XKSUCKFUQPVSSE-CYBMUJFWSA-N -1 0 313.353 3.408 40 0 DGABRM O=C(Nc1c(=O)oc2ccccc2c1[O-])c1c(F)cccc1F ZINC000016525270 182048240 /nfs/dbraw/zinc/04/82/40/182048240.db2.gz LJPQFFUEPCSLBC-UHFFFAOYSA-N -1 0 317.247 3.029 40 0 DGABRM CCc1ccc([C@H](C)NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])cc1 ZINC000017053398 182071757 /nfs/dbraw/zinc/07/17/57/182071757.db2.gz VVTYZBMMOYMALJ-ULSVASMSSA-N -1 0 315.413 3.173 40 0 DGABRM Cc1ccc(-c2cc3nc(-c4cccnc4)cc(=O)n3[n-]2)cc1 ZINC000019212286 182107155 /nfs/dbraw/zinc/10/71/55/182107155.db2.gz BYZRSAQLZFQMKH-UHFFFAOYSA-N -1 0 302.337 3.472 40 0 DGABRM CC(C)Oc1ccc(C(=O)Nc2ccc(O)c(C(=O)[O-])c2)cc1 ZINC000020141849 182191542 /nfs/dbraw/zinc/19/15/42/182191542.db2.gz HMRWGYVLUKIPAC-UHFFFAOYSA-N -1 0 315.325 3.130 40 0 DGABRM O=C([O-])c1ccc(NC(=O)COc2ccccc2F)cc1Cl ZINC000020144601 182191778 /nfs/dbraw/zinc/19/17/78/182191778.db2.gz KBSAQMWCNQCWFB-UHFFFAOYSA-N -1 0 323.707 3.195 40 0 DGABRM Cc1cc(NC(=O)CSc2ccccc2)cc(C(=O)[O-])c1O ZINC000020151166 182192170 /nfs/dbraw/zinc/19/21/70/182192170.db2.gz XZCVVVOBHFQYAW-UHFFFAOYSA-N -1 0 317.366 3.130 40 0 DGABRM COc1ccc([C@@H](C)Nc2nc(C)c(C(=O)[O-])s2)cc1OC ZINC000020156590 182193234 /nfs/dbraw/zinc/19/32/34/182193234.db2.gz GDUCKCFFGVEELI-MRVPVSSYSA-N -1 0 322.386 3.340 40 0 DGABRM CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000022524877 182325017 /nfs/dbraw/zinc/32/50/17/182325017.db2.gz WXMZFHGTOROXKA-OAHLLOKOSA-N -1 0 317.316 3.320 40 0 DGABRM CCOc1ccc(C(=O)[O-])cc1COc1ccccc1OC ZINC000024549245 182383132 /nfs/dbraw/zinc/38/31/32/182383132.db2.gz ZLJNNDPFCFJDLX-UHFFFAOYSA-N -1 0 302.326 3.371 40 0 DGABRM Nc1cc(C(=O)[O-])ccc1Nc1cccc(Br)c1 ZINC000037930517 182939328 /nfs/dbraw/zinc/93/93/28/182939328.db2.gz OXZDJFROIMGEFI-UHFFFAOYSA-N -1 0 307.147 3.473 40 0 DGABRM CC[C@H](C)Oc1ccc(C(=O)[O-])cc1I ZINC000039951779 183023730 /nfs/dbraw/zinc/02/37/30/183023730.db2.gz OHACQAGAZPBNIP-ZETCQYMHSA-N -1 0 320.126 3.167 40 0 DGABRM Cn1nc(-c2ccc(/C=C/C(=O)[O-])s2)cc1C(F)(F)F ZINC000044201116 183398845 /nfs/dbraw/zinc/39/88/45/183398845.db2.gz XZYNPWSNJZNSMD-HWKANZROSA-N -1 0 302.277 3.265 40 0 DGABRM O=C([O-])c1c(I)cc2ccccc2c1F ZINC000098174805 304217427 /nfs/dbraw/zinc/21/74/27/304217427.db2.gz VTAWRVUZHAKTHV-UHFFFAOYSA-N -1 0 316.069 3.282 40 0 DGABRM O=C([O-])c1cc2cc(I)ccc2s1 ZINC000060195641 304229242 /nfs/dbraw/zinc/22/92/42/304229242.db2.gz QZPAVQCVSMWWSC-UHFFFAOYSA-N -1 0 304.108 3.204 40 0 DGABRM O=C([O-])c1ccc(-c2ccc(I)cc2)o1 ZINC000036929550 304230362 /nfs/dbraw/zinc/23/03/62/304230362.db2.gz KGVZFZYDPQIAJP-UHFFFAOYSA-N -1 0 314.078 3.249 40 0 DGABRM O=C([O-])c1ccc(Br)cc1C(=O)c1ccccc1 ZINC000001597751 304232977 /nfs/dbraw/zinc/23/29/77/304232977.db2.gz ZHXJPZWBJBDDTE-UHFFFAOYSA-N -1 0 305.127 3.378 40 0 DGABRM CCOc1cc(C(=O)[O-])cc(Br)c1OC(C)C ZINC000007603870 256521485 /nfs/dbraw/zinc/52/14/85/256521485.db2.gz CCCUQBDPFXCUAW-UHFFFAOYSA-N -1 0 303.152 3.333 40 0 DGABRM CC(=O)N1CCC[C@@H](c2ccc(-c3ccccc3C(=O)[O-])cn2)C1 ZINC000257260690 256620293 /nfs/dbraw/zinc/62/02/93/256620293.db2.gz LDXJRXHUOVGYOB-OAHLLOKOSA-N -1 0 324.380 3.173 40 0 DGABRM COc1ccc(C)cc1S(=O)(=O)[N-]c1cccc(C)c1C ZINC000000583233 400080402 /nfs/dbraw/zinc/08/04/02/400080402.db2.gz YVTKZBDKUGJWKT-UHFFFAOYSA-N -1 0 305.399 3.421 40 0 DGABRM O=c1cc(C(F)(F)F)[n-]n1-c1cccc(Br)c1 ZINC000116603873 400411669 /nfs/dbraw/zinc/41/16/69/400411669.db2.gz GYGCORQAAPLRHO-UHFFFAOYSA-N -1 0 307.069 3.359 40 0 DGABRM CC(=O)N1[C@@H](c2ccc(Cl)cc2Cl)SC[C@@H]1C(=O)[O-] ZINC000000226168 278075079 /nfs/dbraw/zinc/07/50/79/278075079.db2.gz GKPFYCPDYDOIQH-GHMZBOCLSA-N -1 0 320.197 3.041 40 0 DGABRM CC(C)N(C(=O)Oc1ccc(F)c(F)c1C(=O)[O-])C(C)C ZINC000098175180 279299440 /nfs/dbraw/zinc/29/94/40/279299440.db2.gz GVBZZHQTZAVGCN-UHFFFAOYSA-N -1 0 301.289 3.281 40 0 DGABRM O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCC(c2ccccc2)CC1 ZINC000000575978 431202501 /nfs/dbraw/zinc/20/25/01/431202501.db2.gz CSQVMZHWIQNHBW-DLBZAZTESA-N -1 0 315.413 3.284 40 0 DGABRM O=C([O-])[C@H]1[C@@H](c2ccccc2)CC(=O)N1c1ccc(Cl)cc1 ZINC000001753220 431239841 /nfs/dbraw/zinc/23/98/41/431239841.db2.gz DNEKUWFJUMEDPQ-GDBMZVCRSA-N -1 0 315.756 3.314 40 0 DGABRM CCc1ccc2c(c1)CCCN2C(=O)[C@@H]1CCCC[C@H]1C(=O)[O-] ZINC000005471527 431312141 /nfs/dbraw/zinc/31/21/41/431312141.db2.gz LFYMXNFTDYJBDH-HZPDHXFCSA-N -1 0 315.413 3.419 40 0 DGABRM CCCCc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])cc1 ZINC000006043149 431314726 /nfs/dbraw/zinc/31/47/26/431314726.db2.gz UCFCHNXVMUNHTQ-WTTBNOFXSA-N -1 0 313.397 3.491 40 0 DGABRM Cc1nnc(SCc2cc(=O)n(-c3ccccc3C)[n-]2)s1 ZINC000010157389 431457385 /nfs/dbraw/zinc/45/73/85/431457385.db2.gz UZYDJOAJLIIEAP-UHFFFAOYSA-N -1 0 318.427 3.339 40 0 DGABRM C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000013166580 431549687 /nfs/dbraw/zinc/54/96/87/431549687.db2.gz FOUMPEUQHFWAQF-SNVBAGLBSA-N -1 0 319.744 3.444 40 0 DGABRM Cc1cc(C)c(NC(=O)c2nc3ccccc3c(=O)[n-]2)c(C)c1 ZINC000028210349 280394815 /nfs/dbraw/zinc/39/48/15/280394815.db2.gz HIMXTEGNQSQXRC-UHFFFAOYSA-N -1 0 307.353 3.101 40 0 DGABRM Cc1c(Br)c(C(=O)[O-])c(C)n1CC(F)(F)F ZINC000078405627 431665669 /nfs/dbraw/zinc/66/56/69/431665669.db2.gz BCOXJPQUTJHFIS-UHFFFAOYSA-N -1 0 300.074 3.128 40 0 DGABRM COc1ccc(COc2ccc(C(C)=O)cc2C(=O)[O-])cc1 ZINC000085397471 431839443 /nfs/dbraw/zinc/83/94/43/431839443.db2.gz ZZGOYIUPPDMBCF-UHFFFAOYSA-N -1 0 300.310 3.175 40 0 DGABRM COc1ccccc1C(=O)n1c(C)c(C(=O)[O-])c2ccccc21 ZINC000216955740 432653232 /nfs/dbraw/zinc/65/32/32/432653232.db2.gz WABKFBFRYMPBDY-UHFFFAOYSA-N -1 0 309.321 3.345 40 0 DGABRM CCSc1nc2sc(C(=O)[O-])cc2c(N(CC)CC)n1 ZINC000217694136 432656429 /nfs/dbraw/zinc/65/64/29/432656429.db2.gz ZERMUMNITZGJQR-UHFFFAOYSA-N -1 0 311.432 3.348 40 0 DGABRM COc1ccc(/C=C/C(=O)[O-])cc1NC(=O)C1CCCCC1 ZINC000226357028 432704976 /nfs/dbraw/zinc/70/49/76/432704976.db2.gz QZOBYARRDATNET-CSKARUKUSA-N -1 0 303.358 3.312 40 0 DGABRM COc1ccccc1O[C@H](Cc1ccc(C)cc1C)C(=O)[O-] ZINC000225026021 432684925 /nfs/dbraw/zinc/68/49/25/432684925.db2.gz JIFATBBPDCWFSD-QGZVFWFLSA-N -1 0 300.354 3.387 40 0 DGABRM COc1ccc(C)cc1C[C@@H](OCc1ccccc1)C(=O)[O-] ZINC000225119510 432686036 /nfs/dbraw/zinc/68/60/36/432686036.db2.gz XYDKJFOEHMRLQJ-QGZVFWFLSA-N -1 0 300.354 3.216 40 0 DGABRM CCOc1ccccc1C[C@@H](Oc1ccc(C)cc1)C(=O)[O-] ZINC000225103853 432686160 /nfs/dbraw/zinc/68/61/60/432686160.db2.gz RWPKOBYVFMWQJY-QGZVFWFLSA-N -1 0 300.354 3.468 40 0 DGABRM COc1cccc(C[C@H](Oc2cc(C)cc(C)c2)C(=O)[O-])c1 ZINC000225099468 432686574 /nfs/dbraw/zinc/68/65/74/432686574.db2.gz QXYXTHRYDRRWQG-KRWDZBQOSA-N -1 0 300.354 3.387 40 0 DGABRM COc1ccc(C[C@@H](Oc2cc(C)cc(C)c2)C(=O)[O-])cc1 ZINC000225101969 432686626 /nfs/dbraw/zinc/68/66/26/432686626.db2.gz ZLLARBVOXRAAEY-QGZVFWFLSA-N -1 0 300.354 3.387 40 0 DGABRM COc1ccccc1O[C@H](Cc1ccc(Cl)cc1)C(=O)[O-] ZINC000225061365 432686720 /nfs/dbraw/zinc/68/67/20/432686720.db2.gz GQCRSGGTABRXLD-OAHLLOKOSA-N -1 0 306.745 3.423 40 0 DGABRM Cc1cccc(NC(=O)[C@@H](CC(C)C)[N-]C(=O)C(F)(F)F)c1 ZINC000408720023 434593649 /nfs/dbraw/zinc/59/36/49/434593649.db2.gz IVHXVONENTYDNJ-GFCCVEGCSA-N -1 0 316.323 3.027 40 0 DGABRM Cc1ccc(C[C@@H](CN(C)C(=O)OC(C)(C)C)C(=O)[O-])cc1 ZINC000012648614 301592419 /nfs/dbraw/zinc/59/24/19/301592419.db2.gz WOSCOMOICKCSAJ-AWEZNQCLSA-N -1 0 307.390 3.105 40 0 DGABRM Cc1cc(C)cc([C@H]2CCN(C(=O)C[C@H](C)CC(=O)[O-])C2)c1 ZINC000577076772 316200136 /nfs/dbraw/zinc/20/01/36/316200136.db2.gz KQEGFNLFKNGSPH-GJZGRUSLSA-N -1 0 303.402 3.120 40 0 DGABRM Cc1ccc(C(=O)Nc2ccc(O)c(C(=O)[O-])c2)cc1Cl ZINC000020139352 333308264 /nfs/dbraw/zinc/30/82/64/333308264.db2.gz KJEXRGGNCDQOHP-UHFFFAOYSA-N -1 0 305.717 3.305 40 0 DGABRM Cc1ccc(C(=O)Nc2ccc(C(=O)[O-])c(O)c2)cc1Cl ZINC000020139349 333308298 /nfs/dbraw/zinc/30/82/98/333308298.db2.gz XEHIURNKAPZWDW-UHFFFAOYSA-N -1 0 305.717 3.305 40 0 DGABRM CCN1c2ccccc2/C(=C/c2ccccc2OCC(=O)[O-])C1=O ZINC000409114260 527995438 /nfs/dbraw/zinc/99/54/38/527995438.db2.gz GKZXOLVAVKZFLR-PTNGSMBKSA-N -1 0 323.348 3.057 40 0 DGABRM O=C([O-])C[C@@H](NC(=O)c1ccc2c(c1)CCC2)c1cccs1 ZINC000013389668 545653616 /nfs/dbraw/zinc/65/36/16/545653616.db2.gz FJNDCSGFMJMLCN-CQSZACIVSA-N -1 0 315.394 3.183 40 0 DGABRM CC(C)Oc1nc2c(Br)cccc2cc1C(=O)[O-] ZINC000685937596 549809880 /nfs/dbraw/zinc/80/98/80/549809880.db2.gz STXQITXWNZCYKY-UHFFFAOYSA-N -1 0 310.147 3.483 40 0 DGABRM COc1ccc(Cl)c(C(=O)[O-])c1NC(=O)OC(C)(C)C ZINC000199555916 563914376 /nfs/dbraw/zinc/91/43/76/563914376.db2.gz GNIOMYXOAPPVKH-UHFFFAOYSA-N -1 0 301.726 3.394 40 0 DGABRM Cc1ccc(C)c(C[C@@H](CC(=O)[O-])NC(=O)OC(C)(C)C)c1 ZINC001772714751 1176689903 /nfs/dbraw/zinc/68/99/03/1176689903.db2.gz QGJLJXOIWQHSDN-AWEZNQCLSA-N -1 0 307.390 3.214 40 0 DGABRM CC(C)(C)OC(=O)N1[C@@H](Cc2ccc(F)cc2)CC[C@H]1C(=O)[O-] ZINC001537961492 1188110604 /nfs/dbraw/zinc/11/06/04/1188110604.db2.gz YUHULEAXWWMNGX-KGLIPLIRSA-N -1 0 323.364 3.221 40 0 DGABRM