smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2ccc([O-])cc2O/C1=C\c1cnn(CCF)c1 ZINC000256051337 540364347 /nfs/dbraw/zinc/36/43/47/540364347.db2.gz ISWZRACFPMAEDQ-ACAGNQJTSA-N -1 1 274.251 2.174 40 30 CEEBMM O=C1C(=O)C(Br)=C([O-])c2ccccc21 ZINC000004552427 361321049 /nfs/dbraw/zinc/32/10/49/361321049.db2.gz UTMNWPFBKJYGDC-UHFFFAOYSA-N -1 1 253.051 2.230 40 30 CEEBMM CCOc1ccc(Nc2nc(C)c(CC#N)c(=O)[n-]2)cc1 ZINC000013637059 361434703 /nfs/dbraw/zinc/43/47/03/361434703.db2.gz KQTDVZQKBTZFFL-UHFFFAOYSA-N -1 1 284.319 2.287 40 30 CEEBMM O=C1c2ccc([O-])c(O)c2O/C1=C\c1ccc(O)c(O)c1 ZINC000014725429 361460556 /nfs/dbraw/zinc/46/05/56/361460556.db2.gz PNIFOHGQPKXLJE-SDQBBNPISA-N -1 1 286.239 2.125 40 30 endogenous,in-man CEEBMM O=C1/C(=N/[O-])C(c2ccccc2)=NN1c1ccccc1 ZINC000100501705 364547658 /nfs/dbraw/zinc/54/76/58/364547658.db2.gz HOMZWBWYLPRGKQ-SAPNQHFASA-N -1 1 265.272 2.268 40 30 CEEBMM O=C1c2ccccc2S(=O)(=O)[N-]/C1=C/c1ccccc1 ZINC000004500001 304722820 /nfs/dbraw/zinc/72/28/20/304722820.db2.gz JJAVLZHHHARWEY-JLHYYAGUSA-N -1 1 285.324 2.202 40 30 CEEBMM N#Cc1c(N)nc2c(c1-c1ccc(O)cc1[O-])CCCC2 ZINC000106317796 344257790 /nfs/dbraw/zinc/25/77/90/344257790.db2.gz RAGAJNPANWAYRL-UHFFFAOYSA-N -1 1 281.315 2.492 40 30 CEEBMM O=C1N([O-])[C@@]2(C=CCCC2)/C(=N\O)C12CCCCC2 ZINC000100458226 364546748 /nfs/dbraw/zinc/54/67/48/364546748.db2.gz FTANTFDDWBMRRV-ADVGAGMGSA-N -1 1 264.325 2.477 40 30 CEEBMM CC(=O)C(C(C)=O)=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000016136416 361484482 /nfs/dbraw/zinc/48/44/82/361484482.db2.gz OQENIQGJSKELGV-IZZDOVSWSA-N -1 1 294.219 2.107 40 30 CEEBMM Cc1cc(=O)[n-]c(NN=Cc2ccccc2Cl)n1 ZINC000031667449 361716267 /nfs/dbraw/zinc/71/62/67/361716267.db2.gz FFBZGVRBIPBPHE-AUWJEWJLSA-N -1 1 262.700 2.178 40 30 CEEBMM O=C1CSC(=S)N1/N=C\c1ccc([O-])c(Cl)c1 ZINC000409351278 375521897 /nfs/dbraw/zinc/52/18/97/375521897.db2.gz SZBIDVPKIFWMRD-QCDXTXTGSA-N -1 1 286.765 2.240 40 30 CEEBMM Cc1cc(=O)[n-]c(Sc2ccc(C#N)cc2[N+](=O)[O-])n1 ZINC000016283971 361485856 /nfs/dbraw/zinc/48/58/56/361485856.db2.gz NPVAGVSINSESLL-UHFFFAOYSA-N -1 1 288.288 2.009 40 30 CEEBMM CC1=C([O-])C(=O)[C@]23CC(=O)CC[C@@H]2C=C[C@H](C)[C@H]3C1=O ZINC000252582016 394572034 /nfs/dbraw/zinc/57/20/34/394572034.db2.gz YOVHKZIRPWDPLZ-FJPMNMGMSA-N -1 1 274.316 2.148 40 30 biogenic,in-vitro CEEBMM CC1=C([O-])C(=O)[C@]23CC(=O)CC[C@@H]2C=C[C@H](C)[C@@H]3C1=O ZINC000252582017 394572039 /nfs/dbraw/zinc/57/20/39/394572039.db2.gz YOVHKZIRPWDPLZ-JLEQDEMVSA-N -1 1 274.316 2.148 40 30 biogenic,in-vitro CEEBMM Cc1n[n-]c(=S)n1N=Cc1ccc(OCC#N)cc1 ZINC000008085840 343360631 /nfs/dbraw/zinc/36/06/31/343360631.db2.gz ZSQCBXKJGXLQDF-RIYZIHGNSA-N -1 1 273.321 2.034 40 30 CEEBMM N#Cc1ccc(COC(=O)c2cc(C=O)ccc2[O-])cc1 ZINC000019075513 361520128 /nfs/dbraw/zinc/52/01/28/361520128.db2.gz BGFSQOFTSIEZKB-UHFFFAOYSA-N -1 1 281.267 2.433 40 30 CEEBMM CC([O-])=C1C(=O)[C@@H](CSCc2ccccc2)N(C)C1=O ZINC000102818371 364611335 /nfs/dbraw/zinc/61/13/35/364611335.db2.gz BWJJZWMLNPLEJQ-GFCCVEGCSA-N -1 1 291.372 2.162 40 30 CEEBMM CC(=NNc1nnc(SCC#N)[n-]1)c1ccc(F)cc1 ZINC000020608322 171267363 /nfs/dbraw/zinc/26/73/63/171267363.db2.gz UIDKHBASVSHXGD-LZYBPNLTSA-N -1 1 290.327 2.396 40 30 CEEBMM CC(C)(C)OC(=O)NC/C(=N\[O-])c1ccccc1 ZINC000012357083 361378447 /nfs/dbraw/zinc/37/84/47/361378447.db2.gz OYCHXXYYNVNOEE-RVDMUPIBSA-N -1 1 250.298 2.390 40 30 CEEBMM CCOC(=O)[C@H]1Cc2c(ccc(OC)c2OC)/C(=N\[O-])C1 ZINC000103049683 364623573 /nfs/dbraw/zinc/62/35/73/364623573.db2.gz KTUMPXMEEQLUPT-DRITVVFMSA-N -1 1 293.319 2.008 40 30 CEEBMM C=CCN1CCCC[C@@H]1c1cc(=O)n2[n-]ccc2n1 ZINC000257265073 190022840 /nfs/dbraw/zinc/02/28/40/190022840.db2.gz LXFNDTOQZGBIKV-GFCCVEGCSA-N -1 1 258.325 2.148 40 30 CEEBMM C=CCN1C(=O)[C@@](CC)(CCC(C)C)C(=O)[N-]C1=S ZINC000005651256 277856343 /nfs/dbraw/zinc/85/63/43/277856343.db2.gz GJPOZHJTDBLWQV-AWEZNQCLSA-N -1 1 282.409 2.248 40 30 CEEBMM Cc1cc(=O)[n-]c(NN=Cc2ccc3c(c2)CCC3)n1 ZINC000004552180 361320713 /nfs/dbraw/zinc/32/07/13/361320713.db2.gz DPGNPJPPYORKDI-CXUHLZMHSA-N -1 1 268.320 2.013 40 30 CEEBMM C=CCC1(/C(=C\CC)CCC)C(=O)[N-]C(=O)NC1=O ZINC000016927166 361499934 /nfs/dbraw/zinc/49/99/34/361499934.db2.gz OAXCNEGKEMSUDI-YFHOEESVSA-N -1 1 264.325 2.051 40 30 CEEBMM CCC(=NNc1nc(C)cc(=O)[n-]1)c1ccccc1 ZINC000048265274 362252130 /nfs/dbraw/zinc/25/21/30/362252130.db2.gz ZOILTQMUBLPZCY-ATVHPVEESA-N -1 1 256.309 2.305 40 30 CEEBMM CCOc1ccc(Cl)cc1C(=O)C=C(O)C(=O)[O-] ZINC000106679617 186131809 /nfs/dbraw/zinc/13/18/09/186131809.db2.gz DAFRQWHPCZHRKC-POHAHGRESA-N -1 1 270.668 2.448 40 30 CEEBMM O=c1[n-]c(=S)cc(N=Cc2ccc(O)c(O)c2)[nH]1 ZINC000003201824 361268252 /nfs/dbraw/zinc/26/82/52/361268252.db2.gz PRGDUVWRWXCZHP-LFYBBSHMSA-N -1 1 263.278 2.007 40 30 CEEBMM CCOC(=O)[C@H]1Cc2c(ccc(OC)c2OC)/C(=N/[O-])C1 ZINC000017063954 361503492 /nfs/dbraw/zinc/50/34/92/361503492.db2.gz KTUMPXMEEQLUPT-WWKXRVGISA-N -1 1 293.319 2.008 40 30 CEEBMM O=C1C=C([O-])C(=O)c2ccc(Br)cc21 ZINC000104249747 364688461 /nfs/dbraw/zinc/68/84/61/364688461.db2.gz GYNUEBLEZDPNRP-UHFFFAOYSA-N -1 1 253.051 2.270 40 30 CEEBMM CC/C(=N\[O-])c1ccc(OC[C@@H](O)CC)cc1O ZINC000005468093 170101944 /nfs/dbraw/zinc/10/19/44/170101944.db2.gz USWKTSJYPWKYPI-DMPSHJKHSA-N -1 1 253.298 2.130 40 30 CEEBMM COc1ccc(CC2=C/C(=N/[O-])C(OC)=CC2=O)cc1 ZINC000104227033 364687404 /nfs/dbraw/zinc/68/74/04/364687404.db2.gz UWXJKNKLPZUENF-SSZFMOIBSA-N -1 1 273.288 2.107 40 30 CEEBMM O=C1c2ccccc2[C@H]2N1c1ccccc1C(=O)N2[O-] ZINC000000204592 285026915 /nfs/dbraw/zinc/02/69/15/285026915.db2.gz CMQQFBSFQVDHII-ZDUSSCGKSA-N -1 1 266.256 2.191 40 30 CEEBMM CC[C@@H](/C(=N/[O-])c1ccccc1F)S(=O)(=O)CC ZINC000096524611 394696713 /nfs/dbraw/zinc/69/67/13/394696713.db2.gz TVDMWDQVTJNBTG-DLGQCPFBSA-N -1 1 273.329 2.217 40 30 CEEBMM COc1cc(C=Nn2c(C)n[n-]c2=S)cc(Cl)c1O ZINC000058657556 343646604 /nfs/dbraw/zinc/64/66/04/343646604.db2.gz OVKBZYAYCJCZAU-WLRTZDKTSA-N -1 1 298.755 2.499 40 30 CEEBMM CCOc1ccc(C(=O)C=C(O)C(=O)[O-])c(C)c1 ZINC000106679706 186131636 /nfs/dbraw/zinc/13/16/36/186131636.db2.gz ZWGJYOPIWOMXAN-GHXNOFRVSA-N -1 1 250.250 2.103 40 30 CEEBMM CC[C@@H](/C(=N/[O-])c1ccc(F)cc1)S(=O)(=O)CC ZINC000096524609 394696599 /nfs/dbraw/zinc/69/65/99/394696599.db2.gz FSVJIVCDNWPYFQ-DLGQCPFBSA-N -1 1 273.329 2.217 40 30 CEEBMM O=C(/C=C\c1ccc(O)c(O)c1)c1ccc(O)c(O)c1[O-] ZINC000004933657 275753998 /nfs/dbraw/zinc/75/39/98/275753998.db2.gz GSBNFGRTUCCBTK-RJRFIUFISA-N -1 1 288.255 2.111 40 30 CEEBMM C=CCN1C(=O)N/C(=C/c2ccc([O-])c(Cl)c2)C1=O ZINC000409132495 375520710 /nfs/dbraw/zinc/52/07/10/375520710.db2.gz YGPQIBGSHAZUJR-JXMROGBWSA-N -1 1 278.695 2.124 40 30 CEEBMM O=c1[n-]c(=S)cc(N=Cc2cccc([N+](=O)[O-])c2)[nH]1 ZINC000005530832 170109495 /nfs/dbraw/zinc/10/94/95/170109495.db2.gz VKBOOGRKHOUPMI-WUXMJOGZSA-N -1 1 276.277 2.091 40 30 CEEBMM COc1cc([C@@H]2Nc3ccccc3C(=O)N2[O-])ccc1O ZINC000005681121 170128012 /nfs/dbraw/zinc/12/80/12/170128012.db2.gz JKIPXQBUFABMLR-CQSZACIVSA-N -1 1 286.287 2.357 40 30 CEEBMM COC(=O)N=C([N-]C(=O)OC)c1ccccc1Cl ZINC000005719895 170132629 /nfs/dbraw/zinc/13/26/29/170132629.db2.gz RCTWIBRQHRDFRJ-UHFFFAOYSA-N -1 1 270.672 2.209 40 30 CEEBMM C=CCn1c(CNC(=O)c2ccc(C)cc2)n[n-]c1=S ZINC000005968212 343355335 /nfs/dbraw/zinc/35/53/35/343355335.db2.gz AJNHKGFWMUCYDO-UHFFFAOYSA-N -1 1 288.376 2.365 40 30 CEEBMM COc1ccccc1-c1[nH]c(=S)[n-]c(=O)c1C#N ZINC000003316931 361273885 /nfs/dbraw/zinc/27/38/85/361273885.db2.gz DTAHZWRJMZUEMS-UHFFFAOYSA-N -1 1 259.290 2.392 40 30 CEEBMM CC[C@@H](/C(=N/[O-])c1ccc(Cl)cc1)S(C)(=O)=O ZINC000096524561 394696682 /nfs/dbraw/zinc/69/66/82/394696682.db2.gz LXBHQFPPOCIZTH-GYXQTMOZSA-N -1 1 275.757 2.342 40 30 CEEBMM C=CCSc1nc([O-])c(CCCC)c(=O)n1C ZINC000005080860 170064717 /nfs/dbraw/zinc/06/47/17/170064717.db2.gz JRRAHRCMXOAMBV-SECBINFHSA-N -1 1 254.355 2.067 40 30 CEEBMM Cc1cc(=O)[n-]c(NN=Cc2ccc(Cl)cc2)n1 ZINC000031667451 280301189 /nfs/dbraw/zinc/30/11/89/280301189.db2.gz VHROUCLVTSMYCM-AUWJEWJLSA-N -1 1 262.700 2.178 40 30 CEEBMM Cc1n[n-]c(=S)n1N=Cc1ccccc1OCC#N ZINC000045926747 343490627 /nfs/dbraw/zinc/49/06/27/343490627.db2.gz DNSWQMPZSLXNCN-RIYZIHGNSA-N -1 1 273.321 2.034 40 30 CEEBMM CCOc1ccc(C)cc1C(=O)CC(=O)C(=O)[O-] ZINC000106679663 186131953 /nfs/dbraw/zinc/13/19/53/186131953.db2.gz MZRKXJXTKYBPDG-XFFZJAGNSA-N -1 1 250.250 2.103 40 30 CEEBMM O=C1c2c(cc([O-])cc2O)O/C1=C\c1ccc(O)c(O)c1 ZINC000000897612 361194659 /nfs/dbraw/zinc/19/46/59/361194659.db2.gz WBEFUVAYFSOUEA-PQMHYQBVSA-N -1 1 286.239 2.125 40 30 biogenic,in-vitro CEEBMM COc1ccc(CC2=C/C(=N\[O-])C(OC)=CC2=O)cc1 ZINC000104227028 364687415 /nfs/dbraw/zinc/68/74/15/364687415.db2.gz UWXJKNKLPZUENF-DTQAZKPQSA-N -1 1 273.288 2.107 40 30 CEEBMM Cc1n[n-]c(=S)n1N=Cc1ccccc1[N+](=O)[O-] ZINC000005547800 170111459 /nfs/dbraw/zinc/11/14/59/170111459.db2.gz NGSXBNZVWGKVHB-IZZDOVSWSA-N -1 1 263.282 2.040 40 30 CEEBMM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1nnc[nH]1 ZINC000006503658 170207570 /nfs/dbraw/zinc/20/75/70/170207570.db2.gz DTAFDQGXWVLWCV-VIZOYTHASA-N -1 1 282.307 2.063 40 30 CEEBMM CC(C)(C)OC(=O)NC/C(=N\[O-])c1cccs1 ZINC000034781579 361794977 /nfs/dbraw/zinc/79/49/77/361794977.db2.gz TUCDUUNKHNEUPU-MDWZMJQESA-N -1 1 256.327 2.451 40 30 CEEBMM C=CCC1(/C(=C/CC)CCC)C(=O)[N-]C(=O)NC1=O ZINC000005080879 170064790 /nfs/dbraw/zinc/06/47/90/170064790.db2.gz OAXCNEGKEMSUDI-JXMROGBWSA-N -1 1 264.325 2.051 40 30 CEEBMM O=C(Nc1ccccc1)N1CC(=O)N([O-])[C@H]1c1ccccc1 ZINC000055174905 362545667 /nfs/dbraw/zinc/54/56/67/362545667.db2.gz NAGJNTGZADQTLT-HNNXBMFYSA-N -1 1 297.314 2.451 40 30 CEEBMM CCOC(=O)C(C(=O)C=Cc1ccccc1)=C(C)[O-] ZINC000104151656 364682534 /nfs/dbraw/zinc/68/25/34/364682534.db2.gz OABDLSWGEMVREJ-CFYYFVFUSA-N -1 1 260.289 2.037 40 30 CEEBMM CC[C@H](/C(=N/[O-])c1ccc(F)cc1)S(=O)(=O)CC ZINC000096524610 256732245 /nfs/dbraw/zinc/73/22/45/256732245.db2.gz FSVJIVCDNWPYFQ-UWYSJPFYSA-N -1 1 273.329 2.217 40 30 CEEBMM Cc1n[n-]c(=S)n1N=Cc1cccc([N+](=O)[O-])c1 ZINC000005423290 170097626 /nfs/dbraw/zinc/09/76/26/170097626.db2.gz OTEQUQRHVICFAW-IZZDOVSWSA-N -1 1 263.282 2.040 40 30 CEEBMM O=C([O-])COc1ccc(C(=O)/C=C/c2cccnc2)c(O)c1 ZINC000005390839 527617352 /nfs/dbraw/zinc/61/73/52/527617352.db2.gz PBXOEHNHTOECAM-ZZXKWVIFSA-N -1 1 299.282 2.147 40 30 CEEBMM CCOc1ccc(C(=O)C=C(O)C(=O)[O-])cc1OCC ZINC000106679609 186131832 /nfs/dbraw/zinc/13/18/32/186131832.db2.gz XQLBHYCJJNFWNP-FLIBITNWSA-N -1 1 280.276 2.193 40 30 CEEBMM CC[C@H](/C(=N/[O-])c1ccc(Cl)cc1)S(C)(=O)=O ZINC000096524562 394696739 /nfs/dbraw/zinc/69/67/39/394696739.db2.gz LXBHQFPPOCIZTH-IMTQZCPYSA-N -1 1 275.757 2.342 40 30 CEEBMM N#Cc1c(=O)[n-]c(=S)[nH]c1-c1c[nH]c2ccccc21 ZINC000100015185 283081827 /nfs/dbraw/zinc/08/18/27/283081827.db2.gz CQNUSZOZYPAWDL-UHFFFAOYSA-N -1 1 268.301 2.491 40 30 CEEBMM O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1[O-] ZINC000004097756 361300135 /nfs/dbraw/zinc/30/01/35/361300135.db2.gz GSBNFGRTUCCBTK-DAFODLJHSA-N -1 1 288.255 2.111 40 30 biogenic,in-vitro CEEBMM CCOC(=O)C(C(C)=O)=C([O-])c1ccccc1OC(C)=O ZINC000103629388 364666111 /nfs/dbraw/zinc/66/61/11/364666111.db2.gz RCMSOYPTUZZMJR-UKTHLTGXSA-N -1 1 292.287 2.190 40 30 CEEBMM N#CCn1cc(C=C2SC(=O)[N-]C2=O)c2ccccc21 ZINC000409369722 375521713 /nfs/dbraw/zinc/52/17/13/375521713.db2.gz FHFLVGCPYNDUBN-KPKJPENVSA-N -1 1 283.312 2.489 40 30 CEEBMM C[C@H]1CCC/C=C/C(=O)c2c(O)cc([O-])cc2CC(=O)O1 ZINC000006037446 170170100 /nfs/dbraw/zinc/17/01/00/170170100.db2.gz AVIRMQMUBGNCKS-RWCYGVJQSA-N -1 1 290.315 2.495 40 30 biogenic,in-vitro CEEBMM O=c1[nH]c2ccccc2nc1C=C([O-])c1ccncc1 ZINC000006733635 170236414 /nfs/dbraw/zinc/23/64/14/170236414.db2.gz SNCDBEDTECAPOD-LCYFTJDESA-N -1 1 265.272 2.212 40 30 CEEBMM CC(=O)C(C(C)=O)=C([O-])c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000016136418 361484388 /nfs/dbraw/zinc/48/43/88/361484388.db2.gz RZRPFERSMJNFRY-IZZDOVSWSA-N -1 1 294.219 2.107 40 30 CEEBMM CC(=N\N=C\C=N\OCc1ccccc1)/C(C)=N\[O-] ZINC000225620882 370307697 /nfs/dbraw/zinc/30/76/97/370307697.db2.gz STTBMHBFFMYYSI-ICDGLVQYSA-N -1 1 260.297 2.486 40 30 CEEBMM Cc1cc(=O)[n-]c(NN=C2CCCc3ccccc32)n1 ZINC000018126774 394468306 /nfs/dbraw/zinc/46/83/06/394468306.db2.gz NJGSBSAMCREAGJ-QGOAFFKASA-N -1 1 268.320 2.231 40 30 CEEBMM Cc1cc(=O)[n-]c(NN=CC=Cc2ccccc2)n1 ZINC000005800419 170141546 /nfs/dbraw/zinc/14/15/46/170141546.db2.gz PDBMAISMFGGOFJ-HAVFLYGMSA-N -1 1 254.293 2.189 40 30 CEEBMM N#Cc1c(=O)[n-]c(=S)[nH]c1-c1cccc([N+](=O)[O-])c1 ZINC000017007257 279497945 /nfs/dbraw/zinc/49/79/45/279497945.db2.gz HRATXUVVFNNZQH-UHFFFAOYSA-N -1 1 274.261 2.292 40 30 CEEBMM N#CC=C([O-])c1cccc([N+](=O)[O-])c1Br ZINC000169800457 400285034 /nfs/dbraw/zinc/28/50/34/400285034.db2.gz KEKNIEVOPDEDQL-UHFFFAOYSA-N -1 1 269.054 2.454 40 30 CEEBMM CCC(=NNc1nc(C)cc(=O)[n-]1)c1ccccc1 ZINC000020754155 171271764 /nfs/dbraw/zinc/27/17/64/171271764.db2.gz ZOILTQMUBLPZCY-SFQUDFHCSA-N -1 1 256.309 2.305 40 30 CEEBMM C=CCn1c(=O)[n-]c(=S)cc1-c1cccs1 ZINC000409439703 344889573 /nfs/dbraw/zinc/88/95/73/344889573.db2.gz TUXDLTCJMLHSSF-UHFFFAOYSA-N -1 1 250.348 2.447 40 30 CEEBMM CC(C)Oc1ccc(C(=O)C=C(O)C(=O)[O-])cc1 ZINC000106679717 186132067 /nfs/dbraw/zinc/13/20/67/186132067.db2.gz OMFFBOBHUOIEHP-GHXNOFRVSA-N -1 1 250.250 2.183 40 30 CEEBMM O=C(/C=C/C(=O)C1CCC(O)CC1)c1ccc([O-])cc1 ZINC000001671977 361216544 /nfs/dbraw/zinc/21/65/44/361216544.db2.gz VTXXIDACJYSMRO-MDZDMXLPSA-N -1 1 274.316 2.251 40 30 CEEBMM C#CC(C)(C)OC(=O)[N-]C(=O)C(Cl)(Cl)Cl ZINC000001710644 361218247 /nfs/dbraw/zinc/21/82/47/361218247.db2.gz ASMXVJPZMHARIV-UHFFFAOYSA-N -1 1 272.515 2.021 40 30 CEEBMM CCOC(=O)c1n[nH]c(C)c1C/C(=N\[O-])c1ccccc1 ZINC000104218807 364686983 /nfs/dbraw/zinc/68/69/83/364686983.db2.gz HJNFZDAYEZIZIR-QGOAFFKASA-N -1 1 287.319 2.316 40 30 CEEBMM CC1=C([O-])C(=O)[C@]23CC(=O)CC[C@@H]2C=C[C@@H](C)[C@@H]3C1=O ZINC000229762571 394478296 /nfs/dbraw/zinc/47/82/96/394478296.db2.gz YOVHKZIRPWDPLZ-PCKWUFTNSA-N -1 1 274.316 2.148 40 30 biogenic,in-vitro CEEBMM N#Cc1cc(N)ccc1Sc1n[n-]c(C(F)(F)F)n1 ZINC000078406703 177338783 /nfs/dbraw/zinc/33/87/83/177338783.db2.gz XZHUIZLNBAPIKM-UHFFFAOYSA-N -1 1 285.254 2.429 40 30 CEEBMM CCn1cc(/C=C2\Oc3cc([O-])ccc3C2=O)cn1 ZINC000111998636 344272568 /nfs/dbraw/zinc/27/25/68/344272568.db2.gz MFFVJKGRJHPGQJ-ACAGNQJTSA-N -1 1 256.261 2.225 40 30 CEEBMM COc1ccc(/C(CNC(=O)OC(C)(C)C)=N/[O-])cc1 ZINC000012357084 394463380 /nfs/dbraw/zinc/46/33/80/394463380.db2.gz CMIMEDYNRDOONE-FOWTUZBSSA-N -1 1 280.324 2.398 40 30 CEEBMM Cc1nc(Nc2ccccc2)[n-]c(=O)c1CCC#N ZINC000009939336 170391730 /nfs/dbraw/zinc/39/17/30/170391730.db2.gz IRLIIRDJPMDLRJ-UHFFFAOYSA-N -1 1 254.293 2.278 40 30 CEEBMM O=C(/C=C\C(=O)C1CCC(O)CC1)c1ccc([O-])cc1 ZINC000017301211 527653010 /nfs/dbraw/zinc/65/30/10/527653010.db2.gz VTXXIDACJYSMRO-KTKRTIGZSA-N -1 1 274.316 2.251 40 30 CEEBMM COc1ccc(Cl)cc1C(=O)C=C(O)C(=O)[O-] ZINC000106679646 186131724 /nfs/dbraw/zinc/13/17/24/186131724.db2.gz XFNNBRDRHLUGTA-UITAMQMPSA-N -1 1 256.641 2.058 40 30 CEEBMM CCCOc1ccccc1C(=O)CC(=O)C(=O)[O-] ZINC000106679611 186131756 /nfs/dbraw/zinc/13/17/56/186131756.db2.gz MIZMINSBOMQHGF-FLIBITNWSA-N -1 1 250.250 2.185 40 30 CEEBMM Cc1ccc(C(=O)C=C2SC(=O)[N-]C2=O)c(C)c1 ZINC000016712628 361496604 /nfs/dbraw/zinc/49/66/04/361496604.db2.gz QIWUWKHGSNREGU-WDZFZDKYSA-N -1 1 261.302 2.353 40 30 CEEBMM CCOC(=O)C(C(=O)C=Cc1ccccc1)=C(C)[O-] ZINC000104151651 364682518 /nfs/dbraw/zinc/68/25/18/364682518.db2.gz OABDLSWGEMVREJ-HBWSCVEGSA-N -1 1 260.289 2.037 40 30 CEEBMM Cc1n[n-]c(=S)n1N=Cc1ccc(C)c([N+](=O)[O-])c1 ZINC000005602142 343354864 /nfs/dbraw/zinc/35/48/64/343354864.db2.gz QUIIZUYLYYARRI-WUXMJOGZSA-N -1 1 277.309 2.348 40 30 CEEBMM CC1=NOC(=O)/C1=C/c1ccc([O-])c(Br)c1 ZINC000100815556 394706080 /nfs/dbraw/zinc/70/60/80/394706080.db2.gz NLTRULBTOUWPBN-XBXARRHUSA-N -1 1 282.093 2.471 40 30 CEEBMM [NH3+][C@@H](CSC(=S)[N-]CCCc1ccccc1)C(=O)[O-] ZINC000004166313 295295419 /nfs/dbraw/zinc/29/54/19/295295419.db2.gz XMEUXBMTQJJHED-NSHDSACASA-N -1 1 298.433 2.050 40 30 in-vitro CEEBMM CCCOc1ccc(C(=O)C=C(O)C(=O)[O-])cc1 ZINC000106679699 186131598 /nfs/dbraw/zinc/13/15/98/186131598.db2.gz XKXOUTXSVPPXBS-WQLSENKSSA-N -1 1 250.250 2.185 40 30 CEEBMM Cc1cc(=O)[n-]c(NN=Cc2cccc(Cl)c2)n1 ZINC000006982293 170260481 /nfs/dbraw/zinc/26/04/81/170260481.db2.gz FSKXAQZLCJJTHC-VGOFMYFVSA-N -1 1 262.700 2.178 40 30 CEEBMM C[C@@H]1CCC/C=C/C(=O)c2c(O)cc([O-])cc2CC(=O)O1 ZINC000013660153 361435666 /nfs/dbraw/zinc/43/56/66/361435666.db2.gz AVIRMQMUBGNCKS-DFVUYQKZSA-N -1 1 290.315 2.495 40 30 biogenic,in-vitro CEEBMM C=C(C)[C@@]1(CCCCC)C(=O)[N-]C(=S)NC1=O ZINC000018208003 361517119 /nfs/dbraw/zinc/51/71/19/361517119.db2.gz VNBGWOILQNCNAU-UHFFFAOYSA-N -1 1 254.355 2.071 40 30 CEEBMM C=C(C)[C@]1(CCCCC)C(=O)[N-]C(=S)NC1=O ZINC000018208003 361517123 /nfs/dbraw/zinc/51/71/23/361517123.db2.gz VNBGWOILQNCNAU-UHFFFAOYSA-N -1 1 254.355 2.071 40 30 CEEBMM C=CCN1CCCC[C@H]1c1cc(=O)n2[n-]ccc2n1 ZINC000257265074 190022813 /nfs/dbraw/zinc/02/28/13/190022813.db2.gz LXFNDTOQZGBIKV-LBPRGKRZSA-N -1 1 258.325 2.148 40 30 CEEBMM O=C1c2nnn(-c3ccccc3)c2/C(=N/[O-])c2ccccc21 ZINC000078549979 285028079 /nfs/dbraw/zinc/02/80/79/285028079.db2.gz YLJKRMJDWQKTSC-QGOAFFKASA-N -1 1 290.282 2.038 40 30 CEEBMM C=CCn1c(=O)[n-]c(=S)cc1-c1ccsc1 ZINC000409437567 344888939 /nfs/dbraw/zinc/88/89/39/344888939.db2.gz HESLLMJVIADKMR-UHFFFAOYSA-N -1 1 250.348 2.447 40 30 CEEBMM O=C1N([O-])[C@]2(C=CCCC2)/C(=N\O)C12CCCCC2 ZINC000100458233 304653422 /nfs/dbraw/zinc/65/34/22/304653422.db2.gz FTANTFDDWBMRRV-XFNCEPBJSA-N -1 1 264.325 2.477 40 30 CEEBMM Cc1ccc(Br)c(C(=O)CC(=O)C(=O)[O-])c1 ZINC000106679582 186131506 /nfs/dbraw/zinc/13/15/06/186131506.db2.gz OPAXXBUSTRKGJI-YHYXMXQVSA-N -1 1 285.093 2.467 40 30 CEEBMM CC1=C([O-])C(=O)[C@]23CC(=O)CC[C@@H]2C=C[C@@H](C)[C@H]3C1=O ZINC000108225946 186208340 /nfs/dbraw/zinc/20/83/40/186208340.db2.gz YOVHKZIRPWDPLZ-NLSHRRTFSA-N -1 1 274.316 2.148 40 30 biogenic,in-vitro CEEBMM COc1cc(/C=N\[O-])ccc1OCc1cccnc1 ZINC000104439818 364697798 /nfs/dbraw/zinc/69/77/98/364697798.db2.gz QWRZOIMPFIKEMI-SXGWCWSVSA-N -1 1 258.277 2.477 40 30 CEEBMM COC(=O)N=C([N-]C(=O)OC)c1cccc(Cl)c1 ZINC000005719892 170132595 /nfs/dbraw/zinc/13/25/95/170132595.db2.gz SIKJCZAKOZSDCI-UHFFFAOYSA-N -1 1 270.672 2.209 40 30 CEEBMM [O-]/N=C/c1cc(Cc2ccc(O)c(/C=N/O)c2)ccc1O ZINC000005943834 170159892 /nfs/dbraw/zinc/15/98/92/170159892.db2.gz LHTGKOLBDGOMKL-GONBZBRSSA-N -1 1 286.287 2.305 40 30 CEEBMM Cc1cc(=O)[n-]c(NN=Cc2c(O)ccc3ccccc32)n1 ZINC000012566185 361392443 /nfs/dbraw/zinc/39/24/43/361392443.db2.gz RSCIHAAMIYYCJP-RQZCQDPDSA-N -1 1 294.314 2.383 40 30 CEEBMM CCOC(=O)C(C(=O)C=Cc1ccccc1)=C(C)[O-] ZINC000104151662 364682995 /nfs/dbraw/zinc/68/29/95/364682995.db2.gz OABDLSWGEMVREJ-ATWMFIQVSA-N -1 1 260.289 2.037 40 30 CEEBMM CCOC(=O)C(C)N=Nc1cc(Cl)ccc1[O-] ZINC000004995724 170051582 /nfs/dbraw/zinc/05/15/82/170051582.db2.gz FNFHUUAUWLFJRO-QPEQYQDCSA-N -1 1 256.689 2.397 40 30 CEEBMM CCOC(=O)C(C(=O)C=Cc1ccccc1)=C(C)[O-] ZINC000104151649 364682595 /nfs/dbraw/zinc/68/25/95/364682595.db2.gz OABDLSWGEMVREJ-CMUBDUJZSA-N -1 1 260.289 2.037 40 30 CEEBMM CCOC(C[N@@H+](C)Cc1ccc(F)cc1/C=N\O)OCC ZINC000261829815 371743728 /nfs/dbraw/zinc/74/37/28/371743728.db2.gz SJWHNPUNDBEGGR-MFOYZWKCSA-N -1 1 298.358 2.465 40 30 CEEBMM COc1cccc(N=C2[N-]C(=O)c3cccnc3C2=O)c1 ZINC000014001463 277451727 /nfs/dbraw/zinc/45/17/27/277451727.db2.gz AAXXBDJGLOJFMX-UHFFFAOYSA-N -1 1 281.271 2.321 40 30 CEEBMM CCOC(=O)[C@@H]1Cc2c(ccc(OC)c2OC)/C(=N/[O-])C1 ZINC000017063956 361503575 /nfs/dbraw/zinc/50/35/75/361503575.db2.gz KTUMPXMEEQLUPT-NGPRFVETSA-N -1 1 293.319 2.008 40 30 CEEBMM C#CCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000209245656 370159813 /nfs/dbraw/zinc/15/98/13/370159813.db2.gz QREKGPHPIGGKCE-FLIBITNWSA-N -1 1 275.354 2.187 40 30 CEEBMM C=CCSc1nnc(CSc2nc(C)cc(=O)[n-]2)o1 ZINC000045952059 394510313 /nfs/dbraw/zinc/51/03/13/394510313.db2.gz FDDVDJKAZLFYTC-UHFFFAOYSA-N -1 1 296.377 2.032 40 30 CEEBMM CC/C(=N\[O-])c1ccc(OC[C@H](O)CC)cc1O ZINC000005468933 170102306 /nfs/dbraw/zinc/10/23/06/170102306.db2.gz USWKTSJYPWKYPI-MPJCXMIRSA-N -1 1 253.298 2.130 40 30 CEEBMM Cc1ccc(-n2c([O-])cc(C)c(C#N)c2=O)cc1C ZINC000006503798 170207785 /nfs/dbraw/zinc/20/77/85/170207785.db2.gz XZLZIWWJYMJYAZ-UHFFFAOYSA-N -1 1 254.289 2.340 40 30 CEEBMM C[C@H]1CCCC=CC(=O)c2c(O)cc([O-])cc2CC(=O)O1 ZINC000253664551 637255503 /nfs/dbraw/zinc/25/55/03/637255503.db2.gz AVIRMQMUBGNCKS-JTQLQIEISA-N -1 1 290.315 2.495 40 30 biogenic,in-vitro CEEBMM CCOc1ccc(C(C)=NNc2nc(C)cc(=O)[n-]2)cc1 ZINC000048234979 362251205 /nfs/dbraw/zinc/25/12/05/362251205.db2.gz BBRKLOPYOWHKFO-WOJGMQOQSA-N -1 1 286.335 2.313 40 30 CEEBMM C=CCn1c(CNC(=O)c2ccccc2C)n[n-]c1=S ZINC000005981922 170165311 /nfs/dbraw/zinc/16/53/11/170165311.db2.gz NLEFHGFAGFRYMN-UHFFFAOYSA-N -1 1 288.376 2.365 40 30 CEEBMM N#CCn1c(=O)[n-]c(=S)cc1-c1ccc(Cl)s1 ZINC000409439993 344889788 /nfs/dbraw/zinc/88/97/88/344889788.db2.gz UYPJTXDKEGPTDZ-UHFFFAOYSA-N -1 1 283.765 2.437 40 30 CEEBMM C=CCn1c(=O)cc([O-])nc1SCc1ccccc1 ZINC000000457753 361177229 /nfs/dbraw/zinc/17/72/29/361177229.db2.gz JEBABLRVONNPRZ-UHFFFAOYSA-N -1 1 274.345 2.427 40 30 CEEBMM CC([O-])=C1C(=O)[C@H](CSCc2ccccc2)N(C)C1=O ZINC000102818367 364610988 /nfs/dbraw/zinc/61/09/88/364610988.db2.gz BWJJZWMLNPLEJQ-LBPRGKRZSA-N -1 1 291.372 2.162 40 30 CEEBMM COc1cc([C@H]2Nc3ccccc3C(=O)N2[O-])ccc1O ZINC000005681126 170127874 /nfs/dbraw/zinc/12/78/74/170127874.db2.gz JKIPXQBUFABMLR-AWEZNQCLSA-N -1 1 286.287 2.357 40 30 CEEBMM COc1ccc(C=Nn2c(C)n[n-]c2=S)cc1[N+](=O)[O-] ZINC000005547797 343354528 /nfs/dbraw/zinc/35/45/28/343354528.db2.gz MJBPHVHVIYCDKJ-WUXMJOGZSA-N -1 1 293.308 2.048 40 30 CEEBMM COc1cccc(-c2cc[n-]c(=O)c2C#N)c1OC ZINC000256049756 344647328 /nfs/dbraw/zinc/64/73/28/344647328.db2.gz BHMKLXCPPLCXBU-UHFFFAOYSA-N -1 1 256.261 2.343 40 30 CEEBMM O=C(Nc1ccccc1)N1CC(=O)N([O-])[C@@H]1c1ccccc1 ZINC000055174901 362545845 /nfs/dbraw/zinc/54/58/45/362545845.db2.gz NAGJNTGZADQTLT-OAHLLOKOSA-N -1 1 297.314 2.451 40 30 CEEBMM O=C1N/C(=N\[O-])S/C1=C\c1ccc(Cl)cc1 ZINC000006191810 361336566 /nfs/dbraw/zinc/33/65/66/361336566.db2.gz ZSHPOCMEVKCXBL-YVMONPNESA-N -1 1 254.698 2.289 40 30 CEEBMM COc1cc(Br)c(/C=N\[O-])cc1OC ZINC000017128812 361505945 /nfs/dbraw/zinc/50/59/45/361505945.db2.gz DRNIQPYEMBUSDB-WZUFQYTHSA-N -1 1 260.087 2.274 40 30 CEEBMM CCS(=O)(=O)[C@H](C)/C(=N/[O-])c1ccc(Cl)cc1 ZINC000096524522 394696614 /nfs/dbraw/zinc/69/66/14/394696614.db2.gz LZPDEYDPRCTCMI-KXVPCBDSSA-N -1 1 275.757 2.342 40 30 CEEBMM CCOc1ccc(OCC)c(C(=O)CC(=O)C(=O)[O-])c1 ZINC000106679687 186131673 /nfs/dbraw/zinc/13/16/73/186131673.db2.gz CCVFPVZMOLNJRA-WQLSENKSSA-N -1 1 280.276 2.193 40 30 CEEBMM O=C1c2c(cc([O-])cc2O)O/C1=C/c1ccc(O)cc1 ZINC000012153601 361374880 /nfs/dbraw/zinc/37/48/80/361374880.db2.gz ACGXIFQKQYZLOU-WLRTZDKTSA-N -1 1 270.240 2.420 40 30 CEEBMM CCOC(=O)C(C)N=Nc1cc(Cl)ccc1[O-] ZINC000017021179 361502820 /nfs/dbraw/zinc/50/28/20/361502820.db2.gz FNFHUUAUWLFJRO-NTUHNPAUSA-N -1 1 256.689 2.397 40 30 CEEBMM C=CCn1c(CNC(=O)c2ccc(F)cc2)n[n-]c1=S ZINC000006562719 170213858 /nfs/dbraw/zinc/21/38/58/170213858.db2.gz FXEQZHKWKOQHAB-UHFFFAOYSA-N -1 1 292.339 2.196 40 30 CEEBMM C=CCn1c(CNC(=O)c2ccccc2)n[n-]c1=S ZINC000005817007 170142920 /nfs/dbraw/zinc/14/29/20/170142920.db2.gz CFSFYGFRGMVGJG-UHFFFAOYSA-N -1 1 274.349 2.057 40 30 CEEBMM O=C1c2c(cc([O-])cc2O)O/C1=C/c1ccc(O)c(O)c1 ZINC000000897611 527119695 /nfs/dbraw/zinc/11/96/95/527119695.db2.gz WBEFUVAYFSOUEA-YIXHJXPBSA-N -1 1 286.239 2.125 40 30 endogenous,in-man CEEBMM CCS(=O)(=O)[C@@H](C)/C(=N/[O-])c1ccc(Cl)cc1 ZINC000096524521 394696720 /nfs/dbraw/zinc/69/67/20/394696720.db2.gz LZPDEYDPRCTCMI-WBGQNJONSA-N -1 1 275.757 2.342 40 30 CEEBMM Cc1ncc(CO)c(C=C2C(=O)c3ccccc3C2=O)c1[O-] ZINC000059500897 262390297 /nfs/dbraw/zinc/39/02/97/262390297.db2.gz XJSQMNWOUXGYKO-UHFFFAOYSA-N -1 1 295.294 2.051 40 30 CEEBMM C=CCSc1nc([O-])c(CCCC)c(=O)n1C ZINC000001714799 361219843 /nfs/dbraw/zinc/21/98/43/361219843.db2.gz JRRAHRCMXOAMBV-VIFPVBQESA-N -1 1 254.355 2.067 40 30 CEEBMM O=[N+]([O-])c1cc(C=Nc2nnc[nH]2)c([O-])c2ccccc21 ZINC000008381939 361342028 /nfs/dbraw/zinc/34/20/28/361342028.db2.gz MMIJDAIXUDFAQJ-MKMNVTDBSA-N -1 1 283.247 2.322 40 30 CEEBMM CCOC(=O)[C@@H]1Cc2c(ccc(OC)c2OC)/C(=N\[O-])C1 ZINC000103049681 364623872 /nfs/dbraw/zinc/62/38/72/364623872.db2.gz KTUMPXMEEQLUPT-RESDFBCNSA-N -1 1 293.319 2.008 40 30 CEEBMM COc1ccccc1/C(=N\[O-])c1ccc(O)cc1O ZINC000040165586 174197522 /nfs/dbraw/zinc/19/75/22/174197522.db2.gz HHHGCABFLYGXKO-PFONDFGASA-N -1 1 259.261 2.333 40 30 CEEBMM COc1ccccc1OC/C(=N/[O-])c1ccc(O)cc1O ZINC000032502193 361739748 /nfs/dbraw/zinc/73/97/48/361739748.db2.gz HEICDOHQFYAEPT-VBKFSLOCSA-N -1 1 289.287 2.364 40 30 CEEBMM CS(=O)(=O)C/C(=N/[O-])c1ccc(Cl)cc1Cl ZINC000096524447 394696668 /nfs/dbraw/zinc/69/66/68/394696668.db2.gz MNUHGCYQKXVRRX-XFXZXTDPSA-N -1 1 282.148 2.216 40 30 CEEBMM CC(=O)C(C(C)=O)=C([O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100988213 394706374 /nfs/dbraw/zinc/70/63/74/394706374.db2.gz UKTZZMSJPSKCHM-IZZDOVSWSA-N -1 1 294.219 2.107 40 30 CEEBMM COc1ccc(C=Nn2c(C)n[n-]c2=S)cc1OC ZINC000005410229 170095460 /nfs/dbraw/zinc/09/54/60/170095460.db2.gz CGKXGTLGVMBGGL-NTUHNPAUSA-N -1 1 278.337 2.149 40 30 CEEBMM C=CCN1C(=O)[C@](CC)(CCC(C)C)C(=O)[N-]C1=S ZINC000005651581 361333333 /nfs/dbraw/zinc/33/33/33/361333333.db2.gz GJPOZHJTDBLWQV-CQSZACIVSA-N -1 1 282.409 2.248 40 30 CEEBMM CCOC(=O)c1n[nH]c(C)c1C/C(=N/[O-])c1ccccc1 ZINC000017128469 361503417 /nfs/dbraw/zinc/50/34/17/361503417.db2.gz HJNFZDAYEZIZIR-AQTBWJFISA-N -1 1 287.319 2.316 40 30 CEEBMM CCOC(=O)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000095093021 364339306 /nfs/dbraw/zinc/33/93/06/364339306.db2.gz XALLJMFDLUYTTF-UHFFFAOYSA-N -1 1 269.731 2.041 40 30 CEEBMM S=C(Nc1n[n-]c(=S)[nH]1)Nc1ccccc1 ZINC000006896694 170254139 /nfs/dbraw/zinc/25/41/39/170254139.db2.gz QDBSDUIAMHTIPR-UHFFFAOYSA-N -1 1 251.340 2.497 40 30 CEEBMM N#Cc1ccc(Sc2n[n-]c(C(F)(F)F)n2)c(N)c1 ZINC000078406743 177339064 /nfs/dbraw/zinc/33/90/64/177339064.db2.gz SRNVHXBECPSMSE-UHFFFAOYSA-N -1 1 285.254 2.429 40 30 CEEBMM CC(C)Oc1ccccc1C(=O)CC(=O)C(=O)[O-] ZINC000106679613 186131897 /nfs/dbraw/zinc/13/18/97/186131897.db2.gz HHWICTPHOJRCDS-XFFZJAGNSA-N -1 1 250.250 2.183 40 30 CEEBMM N#CCOc1ccccc1C=C1SC(=S)[N-]C1=O ZINC000002912117 361258387 /nfs/dbraw/zinc/25/83/87/361258387.db2.gz HHXYBQYIWVWUEL-YFHOEESVSA-N -1 1 276.342 2.078 40 30 CEEBMM C=CCNCc1cc(Cl)ccc1OCC(=O)[O-] ZINC000062717136 394570659 /nfs/dbraw/zinc/57/06/59/394570659.db2.gz YCQUWIZOPZCOPV-UHFFFAOYSA-N -1 1 255.701 2.079 40 30 CEEBMM COc1ccc(OC/C(=N/[O-])c2ccc(O)cc2O)cc1 ZINC000032502203 171730070 /nfs/dbraw/zinc/73/00/70/171730070.db2.gz OLXVLGUMBXGDAE-PEZBUJJGSA-N -1 1 289.287 2.364 40 30 CEEBMM O=C(NO)c1cccc2c1-c1ccccc1/C2=N/[O-] ZINC000102435868 344251079 /nfs/dbraw/zinc/25/10/79/344251079.db2.gz XVQZBUJVYWWTSD-SQFISAMPSA-N -1 1 254.245 2.013 40 30 CEEBMM N#Cc1ccc(Sc2nccc(=O)[n-]2)c([N+](=O)[O-])c1 ZINC000016384408 361487385 /nfs/dbraw/zinc/48/73/85/361487385.db2.gz RQKRMJRIPVOCHL-UHFFFAOYSA-N -1 1 274.261 2.113 40 30 CEEBMM C[C@@H]1CCCC=CC(=O)c2c(O)cc([O-])cc2CC(=O)O1 ZINC000253664555 637255075 /nfs/dbraw/zinc/25/50/75/637255075.db2.gz AVIRMQMUBGNCKS-SNVBAGLBSA-N -1 1 290.315 2.495 40 30 biogenic,in-vitro CEEBMM O=S1(=O)c2ccccc2C(=N[O-])c2ccccc21 ZINC000001641087 361213273 /nfs/dbraw/zinc/21/32/73/361213273.db2.gz MFVFIUCBCLRVGT-UHFFFAOYSA-N -1 1 259.286 2.059 40 30 CEEBMM Cc1n[n-]c(=S)n1N=Cc1ccc(Br)o1 ZINC000006557123 170213451 /nfs/dbraw/zinc/21/34/51/170213451.db2.gz IWZWTEHTDRSERZ-ONNFQVAWSA-N -1 1 287.142 2.487 40 30 CEEBMM Cc1cc(=O)[n-]c(NN=Cc2ccc3c(c2)CCC3)n1 ZINC000037246055 260159260 /nfs/dbraw/zinc/15/92/60/260159260.db2.gz DPGNPJPPYORKDI-SXGWCWSVSA-N -1 1 268.320 2.013 40 30 CEEBMM O=C1c2ccccc2[C@@H]2N1c1ccccc1C(=O)N2[O-] ZINC000000204590 280332410 /nfs/dbraw/zinc/33/24/10/280332410.db2.gz CMQQFBSFQVDHII-CYBMUJFWSA-N -1 1 266.256 2.191 40 30 CEEBMM N#CCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000195379900 230396378 /nfs/dbraw/zinc/39/63/78/230396378.db2.gz ULKROHISSZPQIQ-JXMROGBWSA-N -1 1 276.342 2.078 40 30 CEEBMM COc1ccc(C=Nn2c(C)n[n-]c2=S)cc1C ZINC000054279834 343586959 /nfs/dbraw/zinc/58/69/59/343586959.db2.gz NWRUYGZCRDEWGO-NTUHNPAUSA-N -1 1 262.338 2.448 40 30 CEEBMM Cc1n[n-]c(=S)n1N=Cc1cc(Cl)ccc1O ZINC000008227549 261387403 /nfs/dbraw/zinc/38/74/03/261387403.db2.gz HJWFXTPIVOHKFF-LFYBBSHMSA-N -1 1 268.729 2.490 40 30 CEEBMM O=C1c2ccc([O-])cc2O/C1=C/c1ccc(O)c(O)c1 ZINC000000897734 361195089 /nfs/dbraw/zinc/19/50/89/361195089.db2.gz RGNXWPVNPFAADO-MKMNVTDBSA-N -1 1 270.240 2.420 40 30 biogenic,in-vitro CEEBMM [O-]/N=C(/c1ncn(-c2ccccc2)n1)c1ccccc1 ZINC000016450761 361488869 /nfs/dbraw/zinc/48/88/69/361488869.db2.gz WMOOVQFFUNUDQO-NBVRZTHBSA-N -1 1 264.288 2.494 40 30 CEEBMM CC[C@H](/C(=N/[O-])c1ccccc1F)S(=O)(=O)CC ZINC000096524612 394696445 /nfs/dbraw/zinc/69/64/45/394696445.db2.gz TVDMWDQVTJNBTG-UWYSJPFYSA-N -1 1 273.329 2.217 40 30 CEEBMM CCOC(=O)C(C(C)=O)=C([O-])c1ccccc1OC(C)=O ZINC000299888635 263255136 /nfs/dbraw/zinc/25/51/36/263255136.db2.gz RCMSOYPTUZZMJR-LCYFTJDESA-N -1 1 292.287 2.190 40 30 CEEBMM CCOc1ccc(C(=O)C=C(O)C(=O)[O-])c(OCC)c1 ZINC000106679490 186131719 /nfs/dbraw/zinc/13/17/19/186131719.db2.gz DMZDWNXJSQLPGJ-WQLSENKSSA-N -1 1 280.276 2.193 40 30 CEEBMM COC(=O)N=C([N-]C(=O)OC)c1c(C)cc(C)cc1C ZINC000005724707 170133692 /nfs/dbraw/zinc/13/36/92/170133692.db2.gz CSVLYNFOZDUGSP-UHFFFAOYSA-N -1 1 278.308 2.481 40 30 CEEBMM