smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1scc(Br)c1[O-] ZINC000040545561 343437454 /nfs/dbraw/zinc/43/74/54/343437454.db2.gz CHJIIBMFRFXUNR-UHFFFAOYSA-N -1 0 251.101 2.393 10 10 CECERM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1cccc(Cl)c1 ZINC000253989053 371533660 /nfs/dbraw/zinc/53/36/60/371533660.db2.gz HRWZBMNGPMIXNH-VIFPVBQESA-N -1 0 295.755 2.254 10 10 CECERM COc1cccc(CNc2nc(C)c(C(=O)[O-])s2)c1O ZINC000008018599 170314256 /nfs/dbraw/zinc/31/42/56/170314256.db2.gz YJTCJGSPUFFQKY-UHFFFAOYSA-N -1 0 294.332 2.476 10 10 CECERM Nc1ccc2c(c1[S-])C(=O)c1ccccc1C2=O ZINC000005336930 303498589 /nfs/dbraw/zinc/49/85/89/303498589.db2.gz CYZMGNABIKQJTM-UHFFFAOYSA-N -1 0 255.298 2.333 10 10 CECERM CN(C)c1ccc(OC(F)(F)F)c(CC(=O)[O-])c1 ZINC000575396996 366278930 /nfs/dbraw/zinc/27/89/30/366278930.db2.gz LRBCZXTVJJXOGT-UHFFFAOYSA-N -1 0 263.215 2.278 10 10 CECERM O=C([O-])[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@@H]2C=CC[C@H]21 ZINC000013590152 304209481 /nfs/dbraw/zinc/20/94/81/304209481.db2.gz FVGRNYLHBYNHAI-LNLATYFQSA-N -1 0 260.249 2.133 10 10 CECERM CCN(CC)/N=N/c1ccc(S(=O)(=O)[O-])cc1 ZINC000027586872 171523594 /nfs/dbraw/zinc/52/35/94/171523594.db2.gz XWMYYWRDGHOPAR-VAWYXSNFSA-N -1 0 257.315 2.274 10 10 CECERM Cc1nc(-c2ccc(O)c(O)c2)sc1C(=O)[O-] ZINC000083384554 178390137 /nfs/dbraw/zinc/39/01/37/178390137.db2.gz XLFWBYAOELHJHF-UHFFFAOYSA-N -1 0 251.263 2.228 10 10 CECERM CC(C)(C)OC(=O)C[C@@H](O)c1ccccc1[S-] ZINC000584643263 367174612 /nfs/dbraw/zinc/17/46/12/367174612.db2.gz ZWFDOKUYNCKTKD-SNVBAGLBSA-N -1 0 254.351 2.335 10 10 CECERM Cc1nsc(Sc2ncc(C(=O)[O-])s2)n1 ZINC000307254961 344721482 /nfs/dbraw/zinc/72/14/82/344721482.db2.gz YVSDSRSNURRCNO-UHFFFAOYSA-N -1 0 259.337 2.152 10 10 CECERM CC(=C1SC(=S)N=C1[O-])c1ccc(C)nc1 ZINC000584637038 344971149 /nfs/dbraw/zinc/97/11/49/344971149.db2.gz LJRUZOBIZLJLDM-VQHVLOKHSA-N -1 0 250.348 2.269 10 10 CECERM O=C([O-])c1ccc(NCc2ccc(O)c(O)c2)cc1 ZINC000037115406 172966483 /nfs/dbraw/zinc/96/64/83/172966483.db2.gz KCORTKJJUQLYIA-UHFFFAOYSA-N -1 0 259.261 2.408 10 10 CECERM O=C([O-])c1cc(NCc2ccccc2O)ccc1O ZINC000013732187 361440017 /nfs/dbraw/zinc/44/00/17/361440017.db2.gz WSUKEAJMTLBGAN-UHFFFAOYSA-N -1 0 259.261 2.408 10 10 CECERM [NH3+][C@@H](CC(=O)[O-])c1cc(Cl)cc(Br)c1[O-] ZINC000044215302 362150799 /nfs/dbraw/zinc/15/07/99/362150799.db2.gz ACHSFMKICQNFAD-ZETCQYMHSA-N -1 0 294.532 2.283 10 10 CECERM CC(=O)c1ccc([O-])c(CN2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000021953229 171340447 /nfs/dbraw/zinc/34/04/47/171340447.db2.gz VLQWUKLMIXPSJV-PHIMTYICSA-N -1 0 263.337 2.204 10 10 CECERM O=C(c1ccccc1)c1ccc(O)c([O-])c1[N+](=O)[O-] ZINC000013677656 343367456 /nfs/dbraw/zinc/36/74/56/343367456.db2.gz ICLKAUQIPVFHOI-UHFFFAOYSA-N -1 0 259.217 2.237 10 10 in-vivo CECERM O=C([O-])Cc1ccc2c(c1)NCc1ccccc1C2=O ZINC000003645466 361288273 /nfs/dbraw/zinc/28/82/73/361288273.db2.gz ALZSRMRFHDLMGY-UHFFFAOYSA-N -1 0 267.284 2.470 10 10 CECERM O=C1C=C([O-])C(O)=C2OC(c3ccccc3)C(=O)C(O)=C12 ZINC000005934505 170157909 /nfs/dbraw/zinc/15/79/09/170157909.db2.gz WQUAABPUMMPCJB-UHFFFAOYSA-N -1 0 286.239 2.282 10 10 CECERM Cc1cc([O-])cc2c1C(=O)c1c(O)cccc1C2=O ZINC000013334432 560214452 /nfs/dbraw/zinc/21/44/52/560214452.db2.gz BXWJOXJOMFDQNV-UHFFFAOYSA-N -1 0 254.241 2.182 10 10 in-vitro CECERM CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc[nH]2)SC1=S ZINC000008325777 286746855 /nfs/dbraw/zinc/74/68/55/286746855.db2.gz PGJVLHLSUAIKLM-CYXIBPNKSA-N -1 0 296.373 2.079 10 10 CECERM O=C([O-])CNc1ccccc1C(=O)c1ccccc1 ZINC000053070832 527613631 /nfs/dbraw/zinc/61/36/31/527613631.db2.gz RJUHASYVQSZHFA-UHFFFAOYSA-N -1 0 255.273 2.414 10 10 CECERM CC(C)(C)N(CCOc1ccc(N)cc1)C(=O)[O-] ZINC000095934283 185033768 /nfs/dbraw/zinc/03/37/68/185033768.db2.gz IRPKCYJYJXXGKN-UHFFFAOYSA-N -1 0 252.314 2.426 10 10 CECERM O=C([O-])c1cccc(NCc2cc(O)ccc2O)c1 ZINC000013732199 361439359 /nfs/dbraw/zinc/43/93/59/361439359.db2.gz PCBHHKFQNAFXJI-UHFFFAOYSA-N -1 0 259.261 2.408 10 10 CECERM Nc1ccc(OCc2nc(=O)c3sccc3[n-]2)cc1 ZINC000038055370 174067043 /nfs/dbraw/zinc/06/70/43/174067043.db2.gz BQGLHVSSSWYQPR-UHFFFAOYSA-N -1 0 273.317 2.146 10 10 CECERM Cc1cc([N+](=O)[O-])cc2c1N[C@@H](C(=O)[O-])[C@@H]1CC=C[C@@H]21 ZINC000169299822 301430081 /nfs/dbraw/zinc/43/00/81/301430081.db2.gz FQMGHDYQCQVRST-GIPNMCIBSA-N -1 0 274.276 2.442 10 10 CECERM Cc1cc(O)c2c(c1)C(=O)c1ccc([O-])cc1C2=O ZINC000013334403 560214517 /nfs/dbraw/zinc/21/45/17/560214517.db2.gz VQUUDWPESXALSD-UHFFFAOYSA-N -1 0 254.241 2.182 10 10 biogenic,in-vitro CECERM [O-]c1c(Cl)cc(Cl)cc1[C@@H](CCO)NO ZINC000308763161 344728634 /nfs/dbraw/zinc/72/86/34/344728634.db2.gz STXMDPDUGCTXGB-MRVPVSSYSA-N -1 0 252.097 2.101 10 10 CECERM O=C([O-])c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2 ZINC000013862823 361443377 /nfs/dbraw/zinc/44/33/77/361443377.db2.gz BYWOUGDCDOALSG-UHFFFAOYSA-N -1 0 252.225 2.431 10 10 CECERM O=c1cc(-c2cccc(O)c2O)oc2cc([O-])cc(O)c12 ZINC000014756805 361459902 /nfs/dbraw/zinc/45/99/02/361459902.db2.gz STAGATUVRDVEAT-UHFFFAOYSA-N -1 0 286.239 2.282 10 10 biogenic,in-vitro CECERM O=C([O-])[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2C=CC[C@@H]21 ZINC000101130420 304209554 /nfs/dbraw/zinc/20/95/54/304209554.db2.gz FVGRNYLHBYNHAI-AUTRQRHGSA-N -1 0 260.249 2.133 10 10 CECERM C[C@@H](c1ccccc1O)N(C)C(=O)CCCC(=O)[O-] ZINC000037836134 173794040 /nfs/dbraw/zinc/79/40/40/173794040.db2.gz DHZSOAGQKUTEHB-JTQLQIEISA-N -1 0 265.309 2.167 10 10 CECERM COCc1c([O-])cc2c(c1O)C(=O)c1ccccc1C2=O ZINC000004098685 560196050 /nfs/dbraw/zinc/19/60/50/560196050.db2.gz OBAYLECORSQIQW-UHFFFAOYSA-N -1 0 284.267 2.020 10 10 biogenic,in-vitro CECERM Cn1cc(C=C2C(=O)[N-]C(=O)N(C)C2=O)c2ccccc21 ZINC000001306696 282616119 /nfs/dbraw/zinc/61/61/19/282616119.db2.gz UUXISRURQPRBDN-YRNVUSSQSA-N -1 0 283.287 2.110 10 10 CECERM COc1ccc2c(c1)CNc1cc(CC(=O)[O-])ccc1C2=O ZINC000040464999 174274584 /nfs/dbraw/zinc/27/45/84/174274584.db2.gz ONHFRVCBDDYOMQ-UHFFFAOYSA-N -1 0 297.310 2.479 10 10 CECERM COc1cccc2c([O-])c3c(=O)c(O)c(O)cc-3oc12 ZINC000014764102 361460540 /nfs/dbraw/zinc/46/05/40/361460540.db2.gz ZKDXDGJSBPWWEM-UHFFFAOYSA-N -1 0 274.228 2.072 10 10 CECERM CC(=O)c1ccc([O-])c(CN2C[C@@H](C)OC[C@H]2C)c1 ZINC000037312836 173114733 /nfs/dbraw/zinc/11/47/33/173114733.db2.gz OJJKVDSDEZDKHQ-GHMZBOCLSA-N -1 0 263.337 2.204 10 10 CECERM O=C([O-])CCNc1cccc2c1C(=O)c1ccccc1C2=O ZINC000039174502 174164873 /nfs/dbraw/zinc/16/48/73/174164873.db2.gz HLJWYEYEZPNBJB-UHFFFAOYSA-N -1 0 295.294 2.349 10 10 CECERM O=C([O-])CCC(=O)NCc1c(O)ccc2ccccc21 ZINC000008021154 170314070 /nfs/dbraw/zinc/31/40/70/170314070.db2.gz JQKLVUDPAZDMPQ-UHFFFAOYSA-N -1 0 273.288 2.026 10 10 CECERM CC(=O)c1ccc([O-])c(CN2C[C@H](C)OC[C@H]2C)c1 ZINC000037312837 173115010 /nfs/dbraw/zinc/11/50/10/173115010.db2.gz OJJKVDSDEZDKHQ-MNOVXSKESA-N -1 0 263.337 2.204 10 10 CECERM C[C@H]1CN(c2ccc(/C=C/C(=O)[O-])cc2)C[C@H](C)O1 ZINC000020526961 134732105 /nfs/dbraw/zinc/73/21/05/134732105.db2.gz LUZWHUANFYSODY-LHXDFBSTSA-N -1 0 261.321 2.398 10 10 CECERM O=C([O-])c1ccccc1NC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000033995932 571748993 /nfs/dbraw/zinc/74/89/93/571748993.db2.gz LLPIRWBXMYKFQM-SOFGYWHQSA-N -1 0 299.282 2.448 10 10 endogenous,in-man CECERM Nc1ccc(CC(=O)Nc2ccc(CC(=O)[O-])cc2)cc1 ZINC000040470101 174278924 /nfs/dbraw/zinc/27/89/24/174278924.db2.gz DVYAFNXULMLGAE-UHFFFAOYSA-N -1 0 284.315 2.077 10 10 CECERM Cc1ccc2c(c1O)C(=O)c1ccc([O-])cc1C2=O ZINC000006071442 290847175 /nfs/dbraw/zinc/84/71/75/290847175.db2.gz BSKQISPKMLYNTK-UHFFFAOYSA-N -1 0 254.241 2.182 10 10 biogenic,in-vitro CECERM Cc1cc(N2CCOC[C@H]2C)ccc1/C=C/C(=O)[O-] ZINC000050577928 525087434 /nfs/dbraw/zinc/08/74/34/525087434.db2.gz LUEOLLMTYAMPGD-FVOPLDGLSA-N -1 0 261.321 2.318 10 10 CECERM CCC[C@@]1(CCC(=O)[O-])Cc2cc(O)c(O)cc2C1=O ZINC000584618515 344966589 /nfs/dbraw/zinc/96/65/89/344966589.db2.gz KJNXHDXGIQRUPO-OAHLLOKOSA-N -1 0 278.304 2.488 10 10 CECERM O=C1c2ccccc2C(=O)c2c(=O)c3c[nH]ccc-3c([O-])c21 ZINC000584642403 400613201 /nfs/dbraw/zinc/61/32/01/400613201.db2.gz OONJVOSJPXONSN-UHFFFAOYSA-N -1 0 291.262 2.421 10 10 CECERM O=c1cc(-c2cccc(O)c2)oc2cc([O-])c(O)c(O)c12 ZINC000014757294 361460152 /nfs/dbraw/zinc/46/01/52/361460152.db2.gz JNEATACIZZZBLE-UHFFFAOYSA-N -1 0 286.239 2.282 10 10 CECERM O=C([O-])[C@H]1Nc2c(cccc2[N+](=O)[O-])[C@@H]2C=CC[C@H]21 ZINC000017241449 304209365 /nfs/dbraw/zinc/20/93/65/304209365.db2.gz MUJMYRTUDRUYBU-VMAXQDLPSA-N -1 0 260.249 2.133 10 10 CECERM O=C([O-])CN1C(=O)/C(=C/[C@H]2CC=CCC2)SC1=S ZINC000039613276 174171192 /nfs/dbraw/zinc/17/11/92/174171192.db2.gz NAEDSAXIBWILRE-HWPCKVLBSA-N -1 0 283.374 2.172 10 10 CECERM CCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](C(=O)[O-])N2 ZINC000002573383 285965305 /nfs/dbraw/zinc/96/53/05/285965305.db2.gz MCLDLXLZBMYXOG-WDMOLILDSA-N -1 0 287.315 2.402 10 10 CECERM O=C([O-])Cc1cccc2c1C(=O)c1ccccc1C2=O ZINC000027551668 361654673 /nfs/dbraw/zinc/65/46/73/361654673.db2.gz JWPRWTACQJPGKP-UHFFFAOYSA-N -1 0 266.252 2.089 10 10 CECERM CC[C@@H]1C(=O)c2cc(OCC(=O)[O-])c(C)c(C)c2C1=O ZINC000049760051 394552768 /nfs/dbraw/zinc/55/27/68/394552768.db2.gz QVKIGSUPXFJRIV-SECBINFHSA-N -1 0 276.288 2.172 10 10 CECERM CC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](C(=O)[O-])N2 ZINC000013600827 278205400 /nfs/dbraw/zinc/20/54/00/278205400.db2.gz QLBLLPHHKLJIQF-MJVIPROJSA-N -1 0 272.304 2.183 10 10 CECERM O=C([O-])CCc1csc(-c2ccc(O)c(O)c2)n1 ZINC000083481316 178501121 /nfs/dbraw/zinc/50/11/21/178501121.db2.gz OTYRXZNZQNOXOD-UHFFFAOYSA-N -1 0 265.290 2.239 10 10 CECERM COc1cc(OC)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O ZINC000005812875 170142347 /nfs/dbraw/zinc/14/23/47/170142347.db2.gz QJKZQZYKOMVBQO-UHFFFAOYSA-N -1 0 298.294 2.493 10 10 CECERM O=C([O-])c1cc(CCc2ccc(O)c(O)c2)ccc1O ZINC000001642264 361213967 /nfs/dbraw/zinc/21/39/67/361213967.db2.gz ZJYYJIKJRQVSND-UHFFFAOYSA-N -1 0 274.272 2.287 10 10 CECERM [O-]c1ccc(Cl)c(F)c1CN[C@H]1CCCn2ncnc21 ZINC000191298717 329412002 /nfs/dbraw/zinc/41/20/02/329412002.db2.gz MYPSVYKTTXIKMI-JTQLQIEISA-N -1 0 296.733 2.401 10 10 CECERM Nc1c2cc3c(nc2sc1C(=O)[O-])CCS3 ZINC000083251415 178369674 /nfs/dbraw/zinc/36/96/74/178369674.db2.gz TVTFIXFXQCEHCA-UHFFFAOYSA-N -1 0 252.320 2.225 10 10 CECERM Cc1cc([N-]S(=O)(=O)C(F)(F)F)cc(C)c1O ZINC000584642130 400613221 /nfs/dbraw/zinc/61/32/21/400613221.db2.gz NATDIWJQYNJSNN-UHFFFAOYSA-N -1 0 269.244 2.271 10 10 CECERM CCOCc1c([O-])cc2c(c1O)C(=O)c1ccccc1C2=O ZINC000005650760 170123952 /nfs/dbraw/zinc/12/39/52/170123952.db2.gz VRARPPQMEQUQET-UHFFFAOYSA-N -1 0 298.294 2.410 10 10 CECERM COc1ccc(N2CCCC[C@H]2CC(=O)[O-])c([N+](=O)[O-])c1 ZINC000038027305 295156074 /nfs/dbraw/zinc/15/60/74/295156074.db2.gz HHVMMHWCGYOYTL-JTQLQIEISA-N -1 0 294.307 2.437 10 10 CECERM O=C([O-])c1ccc(NCc2ccc(O)cc2O)cc1 ZINC000037307705 173110874 /nfs/dbraw/zinc/11/08/74/173110874.db2.gz XTPZNPKCWORZLC-UHFFFAOYSA-N -1 0 259.261 2.408 10 10 CECERM Cc1nn(CC(=O)[O-])c(C)c1-c1ccnc2c1ccn2C ZINC000072157709 176329598 /nfs/dbraw/zinc/32/95/98/176329598.db2.gz FYVYLZDXKWKKMS-UHFFFAOYSA-N -1 0 284.319 2.138 10 10 CECERM CC(C)CCN(CC(=O)[O-])c1ccc2c(c1)OCO2 ZINC000076681005 177058781 /nfs/dbraw/zinc/05/87/81/177058781.db2.gz YJTPZWHSUYMJHZ-UHFFFAOYSA-N -1 0 265.309 2.352 10 10 CECERM CN(C)c1ccc(OC(F)(F)F)cc1CC(=O)[O-] ZINC000575397037 366278919 /nfs/dbraw/zinc/27/89/19/366278919.db2.gz ZNZIYFQWLJUDLL-UHFFFAOYSA-N -1 0 263.215 2.278 10 10 CECERM Cc1ccc(S(=O)(=O)[N-]c2ccc(N)cc2)s1 ZINC000020254570 171108160 /nfs/dbraw/zinc/10/81/60/171108160.db2.gz XONGYDDRGBXYRO-UHFFFAOYSA-N -1 0 268.363 2.440 10 10 CECERM CC[C@H]1CN(Cc2cc(C(C)=O)ccc2[O-])CCO1 ZINC000037312840 173114954 /nfs/dbraw/zinc/11/49/54/173114954.db2.gz WAJVCSRIVBQTBZ-AWEZNQCLSA-N -1 0 263.337 2.206 10 10 CECERM Nc1ccc(CC(=O)Nc2ccccc2C(=O)[O-])cc1 ZINC000040472813 174280392 /nfs/dbraw/zinc/28/03/92/174280392.db2.gz BYCBIQNVEIVLHG-UHFFFAOYSA-N -1 0 270.288 2.148 10 10 CECERM Cc1cc(N2CCO[C@@H](C)C2)ccc1/C=C/C(=O)[O-] ZINC000050577546 525086839 /nfs/dbraw/zinc/08/68/39/525086839.db2.gz HCSJOKVBSKKTBJ-FUEXJSSKSA-N -1 0 261.321 2.318 10 10 CECERM CCCOc1cc(N(CC)CC(=O)[O-])ccc1[N+](=O)[O-] ZINC000111238531 186372798 /nfs/dbraw/zinc/37/27/98/186372798.db2.gz YGHXFPNJVCBLBO-UHFFFAOYSA-N -1 0 282.296 2.295 10 10 CECERM CCCCN(CC(=O)[O-])c1ccc2c(c1)OCCO2 ZINC000076681011 177058809 /nfs/dbraw/zinc/05/88/09/177058809.db2.gz OXMGVWGADGLTPV-UHFFFAOYSA-N -1 0 265.309 2.149 10 10 CECERM COc1cc2c(c(OC)c1[O-])C(=O)c1ccccc1C2=O ZINC000014775071 277843722 /nfs/dbraw/zinc/84/37/22/277843722.db2.gz VVVZBZBYGDTROV-UHFFFAOYSA-N -1 0 284.267 2.185 10 10 biogenic,in-vitro CECERM CC[C@@H]1CN(Cc2cc(C(C)=O)ccc2[O-])CCO1 ZINC000037312839 173115227 /nfs/dbraw/zinc/11/52/27/173115227.db2.gz WAJVCSRIVBQTBZ-CQSZACIVSA-N -1 0 263.337 2.206 10 10 CECERM Nc1ccc(CC(=O)Nc2ccc(F)cc2C(=O)[O-])cc1 ZINC000040479953 174284082 /nfs/dbraw/zinc/28/40/82/174284082.db2.gz XAEUMXRVSYAQAX-UHFFFAOYSA-N -1 0 288.278 2.287 10 10 CECERM CCCCN(CC(=O)[O-])c1ccc2c(c1)OCO2 ZINC000076655739 177045696 /nfs/dbraw/zinc/04/56/96/177045696.db2.gz FHSZAWUFCHAZQM-UHFFFAOYSA-N -1 0 251.282 2.106 10 10 CECERM O=C([O-])/C(=C/c1cc(O)cc(O)c1)c1ccc(O)c(O)c1 ZINC000584660859 344974608 /nfs/dbraw/zinc/97/46/08/344974608.db2.gz BTOARXHENVKLLU-LFYBBSHMSA-N -1 0 288.255 2.134 10 10 CECERM O=[N+]([O-])c1cc(-c2cnc3ccccn23)cc(O)c1[O-] ZINC000089201013 363949172 /nfs/dbraw/zinc/94/91/72/363949172.db2.gz NPEMVHXILGPCKS-UHFFFAOYSA-N -1 0 271.232 2.321 10 10 CECERM CCCOC(=O)c1sc(C(=O)OCCC)c(O)c1[O-] ZINC000001846265 343351776 /nfs/dbraw/zinc/35/17/76/343351776.db2.gz GUFHWUFYAOUKTI-UHFFFAOYSA-N -1 0 288.321 2.293 10 10 in-man CECERM [N-]=[N+]=NC[C@H](O)c1ccc([O-])c2[nH]c(=O)sc21 ZINC000584652869 344973545 /nfs/dbraw/zinc/97/35/45/344973545.db2.gz FMVKTTLEYWLPAU-LURJTMIESA-N -1 0 252.255 2.051 10 10 CECERM CCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](C(=O)[O-])N2 ZINC000013154770 361420548 /nfs/dbraw/zinc/42/05/48/361420548.db2.gz MCLDLXLZBMYXOG-MJVIPROJSA-N -1 0 287.315 2.402 10 10 CECERM CCN(CCC(=O)[O-])C(=O)/C=C/c1ccc(N(C)C)cc1 ZINC000038022883 174004524 /nfs/dbraw/zinc/00/45/24/174004524.db2.gz CYRXTCXATFXUGQ-JXMROGBWSA-N -1 0 290.363 2.089 10 10 CECERM Cc1ccc(/C=C2\C(=O)[N-]N(c3ccc(F)cc3)C2=O)o1 ZINC000000087886 361126741 /nfs/dbraw/zinc/12/67/41/361126741.db2.gz UOFRADYPBPSJLJ-MDWZMJQESA-N -1 0 286.262 2.189 10 10 CECERM COc1ccc(N2CCCC[C@@H]2CC(=O)[O-])c([N+](=O)[O-])c1 ZINC000038027304 295156152 /nfs/dbraw/zinc/15/61/52/295156152.db2.gz HHVMMHWCGYOYTL-SNVBAGLBSA-N -1 0 294.307 2.437 10 10 CECERM Cc1nc(NCc2ccc(O)cc2O)sc1C(=O)[O-] ZINC000008018733 170313937 /nfs/dbraw/zinc/31/39/37/170313937.db2.gz ODCTYHDVXKWYBO-UHFFFAOYSA-N -1 0 280.305 2.173 10 10 CECERM Nc1ccc([N-]S(=O)(=O)c2ccccc2F)cc1 ZINC000022141087 171355179 /nfs/dbraw/zinc/35/51/79/171355179.db2.gz ZIHUJIITHIRZIX-UHFFFAOYSA-N -1 0 266.297 2.209 10 10 CECERM CCC[C@]1(CCC(=O)[O-])Cc2cc(O)c(O)cc2C1=O ZINC000584618514 344966530 /nfs/dbraw/zinc/96/65/30/344966530.db2.gz KJNXHDXGIQRUPO-HNNXBMFYSA-N -1 0 278.304 2.488 10 10 CECERM CC(=C1SC(=S)N=C1[O-])c1ccc(C)nc1 ZINC000584637037 344971412 /nfs/dbraw/zinc/97/14/12/344971412.db2.gz LJRUZOBIZLJLDM-CLFYSBASSA-N -1 0 250.348 2.269 10 10 CECERM Cc1cc(N2CCOC[C@@H]2C)ccc1/C=C/C(=O)[O-] ZINC000050577927 525085453 /nfs/dbraw/zinc/08/54/53/525085453.db2.gz LUEOLLMTYAMPGD-FUEXJSSKSA-N -1 0 261.321 2.318 10 10 CECERM COCc1c([O-])cc2c(c1OC)C(=O)c1ccccc1C2=O ZINC000013327789 560214397 /nfs/dbraw/zinc/21/43/97/560214397.db2.gz NVVVVKLKMLQLMW-UHFFFAOYSA-N -1 0 298.294 2.323 10 10 biogenic,in-vitro CECERM Cc1ccc(C(=O)[O-])cc1N1C(=O)CSC1=S ZINC000028296831 361671361 /nfs/dbraw/zinc/67/13/61/361671361.db2.gz YGUCPFZRQBTFRZ-UHFFFAOYSA-N -1 0 267.331 2.058 10 10 CECERM CC(=O)c1ccc([O-])c(CN2C[C@@H](C)O[C@H](C)C2)c1 ZINC000021953226 171340622 /nfs/dbraw/zinc/34/06/22/171340622.db2.gz VLQWUKLMIXPSJV-GHMZBOCLSA-N -1 0 263.337 2.204 10 10 CECERM Oc1ccc(Cl)cc1CN1CCn2ccnc2C1 ZINC000134211204 652794141 /nfs/dbraw/zinc/79/41/41/652794141.db2.gz CJKKEZPKAAIGPV-UHFFFAOYSA-N -1 0 263.728 2.258 10 10 CECERM Cc1ccc(NC(=O)Cc2ccc(N)cc2)c(C(=O)[O-])c1 ZINC000040480133 174284425 /nfs/dbraw/zinc/28/44/25/174284425.db2.gz USFMEAJOQITQFU-UHFFFAOYSA-N -1 0 284.315 2.457 10 10 CECERM Nc1ccc(CC(=O)Nc2c(F)cccc2C(=O)[O-])cc1 ZINC000082699848 178201499 /nfs/dbraw/zinc/20/14/99/178201499.db2.gz ZNWDMQDUAIHFFG-UHFFFAOYSA-N -1 0 288.278 2.287 10 10 CECERM O=C([O-])c1ccc2[nH]c(-c3ccc(O)c(O)c3)nc2c1 ZINC000095934848 185033541 /nfs/dbraw/zinc/03/35/41/185033541.db2.gz UDYQXHVPYOHLJN-UHFFFAOYSA-N -1 0 270.244 2.339 10 10 CECERM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1cccc(Cl)c1 ZINC000253989052 371534248 /nfs/dbraw/zinc/53/42/48/371534248.db2.gz HRWZBMNGPMIXNH-SECBINFHSA-N -1 0 295.755 2.254 10 10 CECERM C[C@H]1CN(c2ccc(/C=C/C(=O)[O-])cc2)CCCO1 ZINC000061920529 524665778 /nfs/dbraw/zinc/66/57/78/524665778.db2.gz GJEFZSACNATTSW-ZCRIDZFUSA-N -1 0 261.321 2.400 10 10 CECERM O=C1C(O)=C([O-])C=C2OC(c3ccccc3)C(=O)C(O)=C12 ZINC000014757283 361460089 /nfs/dbraw/zinc/46/00/89/361460089.db2.gz SDILYIBSLKZODH-UHFFFAOYSA-N -1 0 286.239 2.282 10 10 CECERM C[C@H]1COCCN1c1ccc(/C=C/C(=O)[O-])cc1F ZINC000035777974 134804583 /nfs/dbraw/zinc/80/45/83/134804583.db2.gz WGGUUFYWACKNSX-GFAPAMAISA-N -1 0 265.284 2.149 10 10 CECERM O=C([O-])c1cc(O)ccc1NC(=O)c1ccc(O)cc1 ZINC000001626209 560183101 /nfs/dbraw/zinc/18/31/01/560183101.db2.gz ZOKNFJAARIIMMM-UHFFFAOYSA-N -1 0 273.244 2.048 10 10 biogenic,in-vitro CECERM CN(C)c1ccc([C@@](C)(NCC(F)(F)F)C(=O)[O-])cc1 ZINC000037972903 173926227 /nfs/dbraw/zinc/92/62/27/173926227.db2.gz UNDGHEHFLXKAIG-GFCCVEGCSA-N -1 0 290.285 2.204 10 10 CECERM O=c1c(-c2ccc(O)cc2)coc2cc([O-])c(O)c(O)c12 ZINC000006472605 170204019 /nfs/dbraw/zinc/20/40/19/170204019.db2.gz HDXSEWOOSVMREY-UHFFFAOYSA-N -1 0 286.239 2.282 10 10 endogenous,in-man CECERM O=C(c1ccccc1)c1cc(O)c([O-])c([N+](=O)[O-])c1 ZINC000027556080 171520940 /nfs/dbraw/zinc/52/09/40/171520940.db2.gz MCOIDMKILOXTJS-UHFFFAOYSA-N -1 0 259.217 2.237 10 10 CECERM [O-]c1c(Cl)cc(Cl)cc1[C@H](CCO)NO ZINC000308983357 344728600 /nfs/dbraw/zinc/72/86/00/344728600.db2.gz STXMDPDUGCTXGB-QMMMGPOBSA-N -1 0 252.097 2.101 10 10 CECERM Nc1ccc(OP(=O)([O-])Oc2ccc(N)cc2)cc1 ZINC000072481922 363139099 /nfs/dbraw/zinc/13/90/99/363139099.db2.gz XSGVJRBLHAALGL-UHFFFAOYSA-N -1 0 280.220 2.409 10 10 CECERM [O-]c1ccc(Cl)c(F)c1CN[C@@H]1CCCn2ncnc21 ZINC000191298701 329411835 /nfs/dbraw/zinc/41/18/35/329411835.db2.gz MYPSVYKTTXIKMI-SNVBAGLBSA-N -1 0 296.733 2.401 10 10 CECERM O=C([O-])CCSc1cc(O)c2ccccc2c1O ZINC000103602294 185851196 /nfs/dbraw/zinc/85/11/96/185851196.db2.gz FNSFBHDMZIAYPF-NSHDSACASA-N -1 0 264.302 2.032 10 10 CECERM CN1C(=O)C(=CNc2cccc(C(=O)[O-])c2)SC1=S ZINC000618254466 348907895 /nfs/dbraw/zinc/90/78/95/348907895.db2.gz BPRZJEXGJBFDMJ-TWGQIWQCSA-N -1 0 294.357 2.128 10 10 CECERM Cc1cc(N2CCO[C@H](C)C2)ccc1/C=C/C(=O)[O-] ZINC000050577544 525087705 /nfs/dbraw/zinc/08/77/05/525087705.db2.gz HCSJOKVBSKKTBJ-FVOPLDGLSA-N -1 0 261.321 2.318 10 10 CECERM O=C([O-])c1ccc([N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O ZINC000004747220 170011124 /nfs/dbraw/zinc/01/11/24/170011124.db2.gz GIWPTIALDGRHLG-UHFFFAOYSA-N -1 0 297.222 2.068 10 10 CECERM O=c1cc(-c2ccc(O)cc2)oc2c(O)c([O-])cc(O)c12 ZINC000006536302 170211226 /nfs/dbraw/zinc/21/12/26/170211226.db2.gz NXHQVROAKYDSNW-UHFFFAOYSA-N -1 0 286.239 2.282 10 10 biogenic,in-vitro CECERM CC(=O)c1ccc([O-])c(CN2C[C@H](C)O[C@@H](C)C2)c1 ZINC000021953231 171340525 /nfs/dbraw/zinc/34/05/25/171340525.db2.gz VLQWUKLMIXPSJV-QWRGUYRKSA-N -1 0 263.337 2.204 10 10 CECERM COc1cc([O-])cc2c1C(=O)c1c(O)cc(C)cc1C2=O ZINC000004095655 560193447 /nfs/dbraw/zinc/19/34/47/560193447.db2.gz UUNPIWCQMVNINR-UHFFFAOYSA-N -1 0 284.267 2.190 10 10 biogenic,in-vitro CECERM Cc1cc([N+](=O)[O-])cc2c1N[C@@H](C(=O)[O-])[C@H]1CC=C[C@@H]21 ZINC000100957531 364552727 /nfs/dbraw/zinc/55/27/27/364552727.db2.gz FQMGHDYQCQVRST-GBIKHYSHSA-N -1 0 274.276 2.442 10 10 CECERM CC(=O)c1ccc([O-])c(CN2CCOC(C)(C)C2)c1 ZINC000037312779 173114944 /nfs/dbraw/zinc/11/49/44/173114944.db2.gz CPXFYDQRFJWPCP-UHFFFAOYSA-N -1 0 263.337 2.206 10 10 CECERM CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc[nH]2)SC1=S ZINC000027231048 287512880 /nfs/dbraw/zinc/51/28/80/287512880.db2.gz PGJVLHLSUAIKLM-GTUWVTDSSA-N -1 0 296.373 2.079 10 10 CECERM O=C([O-])c1ccc2c(c1)-c1ccccc1C(=O)C2=O ZINC000013862824 170605796 /nfs/dbraw/zinc/60/57/96/170605796.db2.gz DKIFEYAEWKRYFT-UHFFFAOYSA-N -1 0 252.225 2.431 10 10 CECERM Nc1ccc(CC(=O)Nc2ccc(C(=O)[O-])cc2)cc1 ZINC000040472911 174281012 /nfs/dbraw/zinc/28/10/12/174281012.db2.gz CGNMZPMXCBWLAU-UHFFFAOYSA-N -1 0 270.288 2.148 10 10 CECERM [O-]c1c(Cl)cccc1CN1CCn2ccnc2C1 ZINC000124585253 649705126 /nfs/dbraw/zinc/70/51/26/649705126.db2.gz XIMJDWRFXQXUBR-UHFFFAOYSA-N -1 0 263.728 2.258 10 10 CECERM O=C(c1ccco1)c1cc(O)c([O-])c(O)c1Cl ZINC000584608031 344964379 /nfs/dbraw/zinc/96/43/79/344964379.db2.gz JZSOEVYTJHBLKX-UHFFFAOYSA-N -1 0 254.625 2.281 10 10 CECERM O=C(COc1ccccc1)c1cc(O)c([O-])c([N+](=O)[O-])c1 ZINC000013585693 361432656 /nfs/dbraw/zinc/43/26/56/361432656.db2.gz JFIYNCBDNTXFDN-UHFFFAOYSA-N -1 0 289.243 2.268 10 10 in-vivo CECERM CC[C@H]1C(=O)c2cc(OCC(=O)[O-])c(C)c(C)c2C1=O ZINC000049760052 394552864 /nfs/dbraw/zinc/55/28/64/394552864.db2.gz QVKIGSUPXFJRIV-VIFPVBQESA-N -1 0 276.288 2.172 10 10 CECERM Cc1ccc([C@@H](C)NC(=O)c2cccc(O)c2O)o1 ZINC000126305835 650539087 /nfs/dbraw/zinc/53/90/87/650539087.db2.gz BQLXDAHLJWYQBK-SECBINFHSA-N -1 0 261.277 2.490 10 10 CECERM CC(C)(C)OC(=O)C[C@H](O)c1ccccc1[S-] ZINC000584643262 367174658 /nfs/dbraw/zinc/17/46/58/367174658.db2.gz ZWFDOKUYNCKTKD-JTQLQIEISA-N -1 0 254.351 2.335 10 10 CECERM O=C([O-])CCCNC1=NC(=O)C(=Cc2ccccc2)S1 ZINC000006495801 170207002 /nfs/dbraw/zinc/20/70/02/170207002.db2.gz ABSSFPHEQXSSAY-LUAWRHEFSA-N -1 0 290.344 2.111 10 10 CECERM