smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccccc1/N=C/c1ccccc1F ZINC000000040908 183299653 /nfs/dbraw/zinc/29/96/53/183299653.db2.gz SDHKTTFTBJGDQX-OQLLNIDSSA-N -1 3 215.227 3.282 50 30 BGEAHM [O-]c1ccccc1/C=N/c1nc2ccccc2[nH]1 ZINC000000041225 183300699 /nfs/dbraw/zinc/30/06/99/183300699.db2.gz FRQQCSRPTGTJHF-OQLLNIDSSA-N -1 3 237.262 3.019 50 30 BGEAHM COc1ccccc1/C=N/c1ccccc1[O-] ZINC000000041329 175315805 /nfs/dbraw/zinc/31/58/05/175315805.db2.gz VFMDBCJKLNQLIV-XNTDXEJSSA-N -1 3 227.263 3.151 50 30 BGEAHM Cc1ccc(/N=C/c2ccc(O)c([O-])c2)cc1 ZINC000000046056 178359702 /nfs/dbraw/zinc/35/97/02/178359702.db2.gz YKQTYSAWAINHDQ-OQLLNIDSSA-N -1 3 227.263 3.157 50 30 BGEAHM O=[N+]([O-])c1ccc(/C=N/c2ccccc2[O-])s1 ZINC000000046317 342671210 /nfs/dbraw/zinc/67/12/10/342671210.db2.gz WGJVLYHOLSVWBQ-KPKJPENVSA-N -1 3 248.263 3.113 50 30 BGEAHM N#Cc1cccc(/N=C/c2ccccc2[O-])c1 ZINC000000046334 181134486 /nfs/dbraw/zinc/13/44/86/181134486.db2.gz MNEKPPWOMPRBIN-MHWRWJLKSA-N -1 3 222.247 3.014 50 30 BGEAHM Cc1cc(C)cc(/N=C/c2cccc([O-])c2O)c1 ZINC000000047894 383819247 /nfs/dbraw/zinc/81/92/47/383819247.db2.gz NNDPCBXVVWJLIC-CXUHLZMHSA-N -1 3 241.290 3.465 50 30 BGEAHM Cc1ccc(/N=C/c2ccccc2O)c([O-])c1 ZINC000000054685 178359618 /nfs/dbraw/zinc/35/96/18/178359618.db2.gz ZZQXHPKLKQFUOP-OQLLNIDSSA-N -1 3 227.263 3.157 50 30 BGEAHM COc1cccc(/N=C/c2ccccc2[O-])c1 ZINC000000059537 175241789 /nfs/dbraw/zinc/24/17/89/175241789.db2.gz PUORDCAAMKGOOK-XNTDXEJSSA-N -1 3 227.263 3.151 50 30 BGEAHM COc1ccc(/C=N/c2ccccc2)cc1[O-] ZINC000000065202 175049292 /nfs/dbraw/zinc/04/92/92/175049292.db2.gz WEBGNOFPKPMJDB-XNTDXEJSSA-N -1 3 227.263 3.151 50 30 BGEAHM Cc1ccc(/N=C/c2cccc([O-])c2O)cc1C ZINC000000065569 178359511 /nfs/dbraw/zinc/35/95/11/178359511.db2.gz BRRRJEDOMQFETE-CXUHLZMHSA-N -1 3 241.290 3.465 50 30 BGEAHM Cc1cccc(/C=N/c2ccc([O-])cc2)c1 ZINC000000065623 383820729 /nfs/dbraw/zinc/82/07/29/383820729.db2.gz FAHWFJWHAINBAL-XNTDXEJSSA-N -1 3 211.264 3.451 50 30 BGEAHM Cc1ccccc1/C=N/c1ccc([O-])cc1 ZINC000000065647 179245014 /nfs/dbraw/zinc/24/50/14/179245014.db2.gz UOBLBEDCLBTNGC-XNTDXEJSSA-N -1 3 211.264 3.451 50 30 BGEAHM N#Cc1cccc(/N=C/c2ccc([O-])cc2)c1 ZINC000000065785 181134815 /nfs/dbraw/zinc/13/48/15/181134815.db2.gz MNDFBXDIEHMFQQ-MHWRWJLKSA-N -1 3 222.247 3.014 50 30 BGEAHM Cc1cccc(/C=N/c2cccc([O-])c2)c1 ZINC000000065907 383820983 /nfs/dbraw/zinc/82/09/83/383820983.db2.gz BZVVMVJLRQISDU-XNTDXEJSSA-N -1 3 211.264 3.451 50 30 BGEAHM Cc1ccc(/N=C/c2ccc([O-])cc2)cc1 ZINC000000085687 178360349 /nfs/dbraw/zinc/36/03/49/178360349.db2.gz LXUWDLKAQOFUGU-XNTDXEJSSA-N -1 3 211.264 3.451 50 30 BGEAHM N#Cc1ccccc1/N=C/c1ccc([O-])cc1 ZINC000000096261 181144255 /nfs/dbraw/zinc/14/42/55/181144255.db2.gz SSAXQQGCLWNPFB-MHWRWJLKSA-N -1 3 222.247 3.014 50 30 BGEAHM [O-]/N=C/C1=C(Cl)c2cc(Cl)ccc2OC1 ZINC000000107778 384266099 /nfs/dbraw/zinc/26/60/99/384266099.db2.gz SLPKISRAKPEEGH-YIXHJXPBSA-N -1 3 244.077 3.142 50 30 BGEAHM [O-]c1ccc(/C=N/c2ccc(F)cc2)cc1 ZINC000000121600 183267172 /nfs/dbraw/zinc/26/71/72/183267172.db2.gz VNNJGDYPPLXJFF-OQLLNIDSSA-N -1 3 215.227 3.282 50 30 BGEAHM Cc1cccc(/N=C/c2cc(Cl)ccc2[O-])n1 ZINC000000124480 188272221 /nfs/dbraw/zinc/27/22/21/188272221.db2.gz FTVKSZRVSDRVAN-OVCLIPMQSA-N -1 3 246.697 3.500 50 30 BGEAHM Cc1ccc(/C=N/c2ccc(C)cc2[O-])o1 ZINC000000125081 178360274 /nfs/dbraw/zinc/36/02/74/178360274.db2.gz XGZODPVBKWSTTK-RIYZIHGNSA-N -1 3 215.252 3.353 50 30 BGEAHM Cc1ccc(/N=C/c2cccc([O-])c2O)cc1F ZINC000000125166 178360412 /nfs/dbraw/zinc/36/04/12/178360412.db2.gz DYLCDUHNMSDRHC-LZYBPNLTSA-N -1 3 245.253 3.296 50 30 BGEAHM Cc1ccc(/N=C/c2ccc(O)c([O-])c2)cc1C ZINC000000125355 178360034 /nfs/dbraw/zinc/36/00/34/178360034.db2.gz BCTPGURDMLLDGR-CXUHLZMHSA-N -1 3 241.290 3.465 50 30 BGEAHM COc1ccc2cc(/C(C)=N/[O-])ccc2c1 ZINC000000128906 175224102 /nfs/dbraw/zinc/22/41/02/175224102.db2.gz FKUMAWUBPURONA-NTEUORMPSA-N -1 3 215.252 3.047 50 30 BGEAHM CC(C)(C)Sc1ccccc1/C=N/[O-] ZINC000000139924 342676794 /nfs/dbraw/zinc/67/67/94/342676794.db2.gz VUSXCZLXPBCUSQ-XYOKQWHBSA-N -1 3 209.314 3.385 50 30 BGEAHM O=C1C=C([O-])C[C@@H](c2c(F)cccc2Cl)C1 ZINC000000142510 342676979 /nfs/dbraw/zinc/67/69/79/342676979.db2.gz KMNJRLQVFJOHBK-SSDOTTSWSA-N -1 3 240.661 3.368 50 30 BGEAHM O=C1C=C([O-])C[C@H](c2c(F)cccc2Cl)C1 ZINC000000142510 342676978 /nfs/dbraw/zinc/67/69/78/342676978.db2.gz KMNJRLQVFJOHBK-SSDOTTSWSA-N -1 3 240.661 3.368 50 30 BGEAHM N#CC=C([O-])c1ccc(Cl)c(Cl)c1 ZINC000000156230 342677998 /nfs/dbraw/zinc/67/79/98/342677998.db2.gz HUEULXLHYYYTTP-UHFFFAOYSA-N -1 3 214.051 3.090 50 30 BGEAHM [O-]/N=C/c1sccc1Oc1ccccc1 ZINC000000161487 181826273 /nfs/dbraw/zinc/82/62/73/181826273.db2.gz ILHMQLOQEDQAAU-XYOKQWHBSA-N -1 3 219.265 3.349 50 30 BGEAHM C/C(=N\[O-])c1ccc(C#Cc2ccccc2)s1 ZINC000000170868 383839511 /nfs/dbraw/zinc/83/95/11/383839511.db2.gz RMSWIHFORLUOIJ-RVDMUPIBSA-N -1 3 241.315 3.346 50 30 BGEAHM Cc1ccc(O)c(/C=N/c2c(C)cccc2[O-])c1 ZINC000000224265 178783634 /nfs/dbraw/zinc/78/36/34/178783634.db2.gz OFXVNCJKWYLBNQ-CXUHLZMHSA-N -1 3 241.290 3.465 50 30 BGEAHM Cc1cccc([O-])c1/N=C/c1ccccc1O ZINC000000224269 179161227 /nfs/dbraw/zinc/16/12/27/179161227.db2.gz NFFVZACQSMXEGW-OQLLNIDSSA-N -1 3 227.263 3.157 50 30 BGEAHM Cc1ccccc1/N=C/c1ccc([O-])cc1 ZINC000000225739 179244853 /nfs/dbraw/zinc/24/48/53/179244853.db2.gz HFXMDIDYYYEVHP-XNTDXEJSSA-N -1 3 211.264 3.451 50 30 BGEAHM CC(C)(C)C1=CC(=N[O-])C=C(C(C)(C)C)C1=O ZINC000000241865 342681110 /nfs/dbraw/zinc/68/11/10/342681110.db2.gz FXYZTGVHLFVVNN-UHFFFAOYSA-N -1 3 235.327 3.344 50 30 BGEAHM [O-]c1ccc(/N=C/c2ccccc2F)cc1 ZINC000000244779 183267405 /nfs/dbraw/zinc/26/74/05/183267405.db2.gz SARCWNKZCKUGPM-OQLLNIDSSA-N -1 3 215.227 3.282 50 30 BGEAHM CC(=O)c1ccc(N=Cc2cccc([O-])c2)cc1 ZINC000000247921 188099800 /nfs/dbraw/zinc/09/98/00/188099800.db2.gz ZJJRWJRLIRSHGC-MHWRWJLKSA-N -1 3 239.274 3.345 50 30 BGEAHM CC(=O)c1ccc(N=Cc2ccc([O-])cc2)cc1 ZINC000000247925 342681488 /nfs/dbraw/zinc/68/14/88/342681488.db2.gz DDDJQYLRJRJTTP-MHWRWJLKSA-N -1 3 239.274 3.345 50 30 BGEAHM Cc1ccc(C)c(/N=C/c2ccc(O)cc2[O-])c1 ZINC000000273817 383850882 /nfs/dbraw/zinc/85/08/82/383850882.db2.gz LOROYCBQUDSSKI-CXUHLZMHSA-N -1 3 241.290 3.465 50 30 BGEAHM Cc1ccc(C)c(/N=C/c2ccc([O-])cc2O)c1 ZINC000000273817 383850874 /nfs/dbraw/zinc/85/08/74/383850874.db2.gz LOROYCBQUDSSKI-CXUHLZMHSA-N -1 3 241.290 3.465 50 30 BGEAHM Cc1ccc(C)c(/N=C/c2cccc([O-])c2O)c1 ZINC000000273830 383850092 /nfs/dbraw/zinc/85/00/92/383850092.db2.gz VHKRLPXBEAQHRH-CXUHLZMHSA-N -1 3 241.290 3.465 50 30 BGEAHM COc1ccc(/N=C/c2ccc([O-])cc2)cc1 ZINC000000281430 175049865 /nfs/dbraw/zinc/04/98/65/175049865.db2.gz JFVWOEIMTLSAAO-XNTDXEJSSA-N -1 3 227.263 3.151 50 30 BGEAHM CC(C)(C)C(=O)/C=C/c1ccccc1[O-] ZINC000000289307 383851859 /nfs/dbraw/zinc/85/18/59/383851859.db2.gz UILHBSJVUCZZMQ-CMDGGOBGSA-N -1 3 204.269 3.021 50 30 BGEAHM Cc1ccc(/N=C/c2cccc([O-])c2O)cc1 ZINC000000291996 178360286 /nfs/dbraw/zinc/36/02/86/178360286.db2.gz MVWQZWSRRZYUQN-OQLLNIDSSA-N -1 3 227.263 3.157 50 30 BGEAHM Cc1cccc(/N=C/c2cccc([O-])c2O)c1 ZINC000000294393 342682417 /nfs/dbraw/zinc/68/24/17/342682417.db2.gz SDUURLFBTNUAMY-OQLLNIDSSA-N -1 3 227.263 3.157 50 30 BGEAHM Cc1ccc(/C=N/c2ccc([O-])cc2)o1 ZINC000000295227 187300356 /nfs/dbraw/zinc/30/03/56/187300356.db2.gz SAJWDDGRRUKYAR-MDWZMJQESA-N -1 3 201.225 3.044 50 30 BGEAHM Cc1cc(C)cc(/N=C/c2ccc(O)cc2[O-])c1 ZINC000000297688 383854025 /nfs/dbraw/zinc/85/40/25/383854025.db2.gz KFTBJWBJFAWYOS-CXUHLZMHSA-N -1 3 241.290 3.465 50 30 BGEAHM Cc1cc(C)cc(/N=C/c2ccc([O-])cc2O)c1 ZINC000000297688 383854022 /nfs/dbraw/zinc/85/40/22/383854022.db2.gz KFTBJWBJFAWYOS-CXUHLZMHSA-N -1 3 241.290 3.465 50 30 BGEAHM CC(C)(C)c1cc(/N=C/c2ccccc2[O-])no1 ZINC000000386453 383861774 /nfs/dbraw/zinc/86/17/74/383861774.db2.gz ABAJNCPPJKWNAU-OQLLNIDSSA-N -1 3 244.294 3.428 50 30 BGEAHM C=C1C(=O)c2ccccc2C([O-])=C1SCC ZINC000000393700 342686135 /nfs/dbraw/zinc/68/61/35/342686135.db2.gz AAPLOQZFUUYECE-UHFFFAOYSA-N -1 3 232.304 3.093 50 30 BGEAHM N#CC(=S)[N-]c1cccc(Cl)c1Cl ZINC000000398672 181026186 /nfs/dbraw/zinc/02/61/86/181026186.db2.gz MVGFPWAQOVDAJL-UHFFFAOYSA-N -1 3 231.107 3.256 50 30 BGEAHM O=C(c1ccc(Cl)cc1)N([O-])c1ccccc1 ZINC000000399233 363293461 /nfs/dbraw/zinc/29/34/61/363293461.db2.gz XTXVIRHMOLMTGY-UHFFFAOYSA-N -1 3 247.681 3.376 50 30 BGEAHM C=C1C(=O)c2ccccc2C([O-])=C1SC(C)C ZINC000000402481 168087975 /nfs/dbraw/zinc/08/79/75/168087975.db2.gz JBMPJFZKNXELGQ-UHFFFAOYSA-N -1 3 246.331 3.481 50 30 BGEAHM Cc1cccc(/C=N/c2ccccc2[O-])c1O ZINC000000436510 343269916 /nfs/dbraw/zinc/26/99/16/343269916.db2.gz VJBLEOZTKBIXOM-OQLLNIDSSA-N -1 3 227.263 3.157 50 30 BGEAHM Cc1cc(/C=N/c2ccc([O-])cc2)c(C)n1C ZINC000000444116 363294843 /nfs/dbraw/zinc/29/48/43/363294843.db2.gz OWHXQGNTOCGTQT-OQLLNIDSSA-N -1 3 228.295 3.098 50 30 BGEAHM [O-]c1ccccc1/C=N/c1ccc2nccnc2c1 ZINC000000492353 183300430 /nfs/dbraw/zinc/30/04/30/183300430.db2.gz VWSSLVCIZWLDLQ-VCHYOVAHSA-N -1 3 249.273 3.086 50 30 BGEAHM CCc1cc(C#N)c([S-])n1-c1ccccc1 ZINC000000501254 385088995 /nfs/dbraw/zinc/08/89/95/385088995.db2.gz SQPWFLBKLRPPFX-UHFFFAOYSA-N -1 3 228.320 3.200 50 30 BGEAHM [O-]c1ccccc1C=Nc1ccc2[nH]cnc2c1 ZINC000001021159 183299372 /nfs/dbraw/zinc/29/93/72/183299372.db2.gz OUZNWSTZVKWVOF-OVCLIPMQSA-N -1 3 237.262 3.019 50 30 BGEAHM C=CCc1cc(C(=O)OCC)cc(CC=C)c1[O-] ZINC000002020838 355915726 /nfs/dbraw/zinc/91/57/26/355915726.db2.gz JOUJVFQMMSBQQO-UHFFFAOYSA-N -1 3 246.306 3.026 50 30 BGEAHM [O-]c1ccccc1/C=N/CCc1ccccc1 ZINC000002143536 183300481 /nfs/dbraw/zinc/30/04/81/183300481.db2.gz HORAMVMANLMBSW-FOWTUZBSSA-N -1 3 225.291 3.054 50 30 BGEAHM Cc1ccc([O-])c(/N=C/c2ccccc2O)c1 ZINC000002143540 356365751 /nfs/dbraw/zinc/36/57/51/356365751.db2.gz FHQCBKGDZMFQNZ-OQLLNIDSSA-N -1 3 227.263 3.157 50 30 BGEAHM COc1ccc(C)cc1/N=C/c1ccc([O-])cc1 ZINC000002143578 175073349 /nfs/dbraw/zinc/07/33/49/175073349.db2.gz NLGZZLABFXKTOB-MHWRWJLKSA-N -1 3 241.290 3.460 50 30 BGEAHM [O-]c1ccccc1/C=N\c1ccccc1F ZINC000002163566 183299614 /nfs/dbraw/zinc/29/96/14/183299614.db2.gz IWCJTSCDZDXKBK-DHDCSXOGSA-N -1 3 215.227 3.282 50 30 BGEAHM COc1ccc(/N=C/c2ccccc2[O-])c(C)c1 ZINC000002163577 175050062 /nfs/dbraw/zinc/05/00/62/175050062.db2.gz KDCCAENNIQLCJC-MHWRWJLKSA-N -1 3 241.290 3.460 50 30 BGEAHM [O-]c1ccccc1/C=N\c1cccc(F)c1 ZINC000002163587 183299195 /nfs/dbraw/zinc/29/91/95/183299195.db2.gz ZUHWLAWLODQICJ-DHDCSXOGSA-N -1 3 215.227 3.282 50 30 BGEAHM N#CC=C([O-])c1cc(Cl)cc(Cl)c1 ZINC000002566992 181034148 /nfs/dbraw/zinc/03/41/48/181034148.db2.gz HRKMSEMFAARJCZ-UHFFFAOYSA-N -1 3 214.051 3.090 50 30 BGEAHM N#CC=C([O-])c1cccc(Cl)c1Cl ZINC000002579779 181034900 /nfs/dbraw/zinc/03/49/00/181034900.db2.gz IIIBLZWDWAXKNN-UHFFFAOYSA-N -1 3 214.051 3.090 50 30 BGEAHM N#CC=C([O-])c1ccccc1-c1ccccc1 ZINC000002579805 181034785 /nfs/dbraw/zinc/03/47/85/181034785.db2.gz YCJFPYXEQZSOHU-UHFFFAOYSA-N -1 3 221.259 3.450 50 30 BGEAHM N#CC=C([O-])c1ccc(-c2ccccc2)cc1 ZINC000002579806 181034051 /nfs/dbraw/zinc/03/40/51/181034051.db2.gz BZAJCNCPXHAXBZ-UHFFFAOYSA-N -1 3 221.259 3.450 50 30 BGEAHM [O-]c1ccc(/C=N/c2ccc(Cl)cn2)cc1 ZINC000003100020 183267421 /nfs/dbraw/zinc/26/74/21/183267421.db2.gz CRKJBYMMJYTRLT-VGOFMYFVSA-N -1 3 232.670 3.191 50 30 BGEAHM O=[N+]([O-])c1ccc(/C=N/c2ccc([O-])cc2)s1 ZINC000003161920 342731200 /nfs/dbraw/zinc/73/12/00/342731200.db2.gz NUVFIRPSZPTBBH-KPKJPENVSA-N -1 3 248.263 3.113 50 30 BGEAHM C=C(C)c1cc2cc(C(C)=O)c([O-])cc2o1 ZINC000003197734 384793883 /nfs/dbraw/zinc/79/38/83/384793883.db2.gz OPUFDNZTKHPZHM-UHFFFAOYSA-N -1 3 216.236 3.374 50 30 biogenic,in-vitro BGEAHM CC1(C)[C@@H]2CC[C@@]1(C)C([O-])=C2C(=O)C(F)(F)F ZINC000003861364 188101756 /nfs/dbraw/zinc/10/17/56/188101756.db2.gz VTCJAHCGQQPSAH-OHMYULFJSA-N -1 3 248.244 3.386 50 30 BGEAHM O=C(/C=C/c1ccccc1[O-])c1ccccc1 ZINC000003894725 384033932 /nfs/dbraw/zinc/03/39/32/384033932.db2.gz UDOOPSJCRMKSGL-ZHACJKMWSA-N -1 3 224.259 3.288 50 30 biogenic,in-vitro BGEAHM C(=N[N-]c1nc2ccccc2o1)c1cccs1 ZINC000004194843 166230062 /nfs/dbraw/zinc/23/00/62/166230062.db2.gz AVYGEHSDTYPMQI-MDWZMJQESA-N -1 3 243.291 3.335 50 30 BGEAHM Cc1ccc(-c2ccc(/C=N/[O-])o2)cc1 ZINC000004280948 178323220 /nfs/dbraw/zinc/32/32/20/178323220.db2.gz ZECRZHJDTBLBHE-MDWZMJQESA-N -1 3 201.225 3.063 50 30 BGEAHM [O-]N=C(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000004293852 187246833 /nfs/dbraw/zinc/24/68/33/187246833.db2.gz HCKGQAZSGFSOBM-UHFFFAOYSA-N -1 3 233.217 3.191 50 30 BGEAHM [O-]/N=C/c1ccc(OCc2ccccc2F)cc1 ZINC000004498701 384064025 /nfs/dbraw/zinc/06/40/25/384064025.db2.gz MTRHSWTWMALCFG-CXUHLZMHSA-N -1 3 245.253 3.213 50 30 BGEAHM Cc1ccccc1/N=C/c1ccc(O)cc1[O-] ZINC000004548228 179244609 /nfs/dbraw/zinc/24/46/09/179244609.db2.gz DLSTWQDKQZNKCH-OQLLNIDSSA-N -1 3 227.263 3.157 50 30 BGEAHM Cc1ccccc1/N=C/c1ccc([O-])cc1O ZINC000004548228 179244606 /nfs/dbraw/zinc/24/46/06/179244606.db2.gz DLSTWQDKQZNKCH-OQLLNIDSSA-N -1 3 227.263 3.157 50 30 BGEAHM O=C(/C=C\c1ccccc1[O-])c1ccccc1 ZINC000004566597 384070402 /nfs/dbraw/zinc/07/04/02/384070402.db2.gz UDOOPSJCRMKSGL-KHPPLWFESA-N -1 3 224.259 3.288 50 30 BGEAHM Cc1ccc(/N=C/c2ccc(O)cc2[O-])cc1 ZINC000004603893 178360208 /nfs/dbraw/zinc/36/02/08/178360208.db2.gz GIIHPUPVBCPYQH-OQLLNIDSSA-N -1 3 227.263 3.157 50 30 BGEAHM Cc1ccc(/N=C/c2ccc([O-])cc2O)cc1 ZINC000004603893 178360206 /nfs/dbraw/zinc/36/02/06/178360206.db2.gz GIIHPUPVBCPYQH-OQLLNIDSSA-N -1 3 227.263 3.157 50 30 BGEAHM [O-]c1ccccc1C=NNc1ccc(Cl)cc1 ZINC000004647127 183299846 /nfs/dbraw/zinc/29/98/46/183299846.db2.gz WGALJUGSRQATOD-OQLLNIDSSA-N -1 3 246.697 3.492 50 30 BGEAHM O=C(/C=C/c1ccc(F)cc1)c1cccc([O-])c1 ZINC000004649237 384029225 /nfs/dbraw/zinc/02/92/25/384029225.db2.gz RSHHKKMLRZFLAF-RMKNXTFCSA-N -1 3 242.249 3.427 50 30 BGEAHM C/C(=N\[O-])c1csc(-c2ccccc2)n1 ZINC000004710062 342750925 /nfs/dbraw/zinc/75/09/25/342750925.db2.gz FVKOYJDOHUHQMZ-MDWZMJQESA-N -1 3 218.281 3.008 50 30 BGEAHM O=C(/C=C/c1ccccc1)c1cccc([O-])c1 ZINC000004726187 385133078 /nfs/dbraw/zinc/13/30/78/385133078.db2.gz PACTXFWSVIDIEX-MDZDMXLPSA-N -1 3 224.259 3.288 50 30 BGEAHM Cc1oc(/N=C/c2ccc([O-])cc2)c(C#N)c1C ZINC000004739704 342751535 /nfs/dbraw/zinc/75/15/35/342751535.db2.gz PPFCKDUZQOYSMF-LZYBPNLTSA-N -1 3 240.262 3.224 50 30 BGEAHM [O-]/N=C(\CCc1ccccc1)C1(O)CCCCC1 ZINC000004957534 384090935 /nfs/dbraw/zinc/09/09/35/384090935.db2.gz TVHJIXPWADGYMQ-JQIJEIRASA-N -1 3 247.338 3.145 50 30 BGEAHM N#Cc1ccc(/C=C/C(=O)c2cccc([O-])c2)cc1 ZINC000005156256 345002900 /nfs/dbraw/zinc/00/29/00/345002900.db2.gz OUNZBMYBJLUXAT-CMDGGOBGSA-N -1 3 249.269 3.160 50 30 BGEAHM C=CCO[N-]C(=O)Nc1cccc2ccccc21 ZINC000005171921 386803136 /nfs/dbraw/zinc/80/31/36/386803136.db2.gz VJNKJTIWVLIFGK-UHFFFAOYSA-N -1 3 242.278 3.079 50 30 BGEAHM C=CCON=C([O-])Nc1cccc2ccccc21 ZINC000005171921 386803130 /nfs/dbraw/zinc/80/31/30/386803130.db2.gz VJNKJTIWVLIFGK-UHFFFAOYSA-N -1 3 242.278 3.079 50 30 BGEAHM [S-]C(=Nc1ccccc1)NN=Cc1ccco1 ZINC000005237135 384107000 /nfs/dbraw/zinc/10/70/00/384107000.db2.gz VEVZWLDVAFRIQA-LCYFTJDESA-N -1 3 245.307 3.011 50 30 BGEAHM COc1ccc(C)cc1/N=C\c1ccccc1[O-] ZINC000005287357 175073056 /nfs/dbraw/zinc/07/30/56/175073056.db2.gz WDDUBXBSRDQHQW-YBEGLDIGSA-N -1 3 241.290 3.460 50 30 BGEAHM [O-]c1ccccc1/C=N\c1ccc(F)cc1F ZINC000005287415 183300352 /nfs/dbraw/zinc/30/03/52/183300352.db2.gz CJUWNTHDAXAUOT-PXNMLYILSA-N -1 3 233.217 3.421 50 30 BGEAHM [O-]c1ccccc1/C=N\c1cc(F)ccc1F ZINC000005287436 183299468 /nfs/dbraw/zinc/29/94/68/183299468.db2.gz AIHRQICBDDYZFM-PXNMLYILSA-N -1 3 233.217 3.421 50 30 BGEAHM [O-]c1ccccc1/C=N\c1ccc(F)c(F)c1 ZINC000005287560 183300779 /nfs/dbraw/zinc/30/07/79/183300779.db2.gz COUBGXKCKAYOFU-PXNMLYILSA-N -1 3 233.217 3.421 50 30 BGEAHM COc1ccccc1C/N=C/c1ccccc1[O-] ZINC000005288063 175319672 /nfs/dbraw/zinc/31/96/72/175319672.db2.gz INNJOSVHECJPRM-MHWRWJLKSA-N -1 3 241.290 3.020 50 30 BGEAHM COc1cccc(C/N=C/c2ccccc2[O-])c1 ZINC000005289413 175248021 /nfs/dbraw/zinc/24/80/21/175248021.db2.gz CCSUEKWUAOWOJI-LFIBNONCSA-N -1 3 241.290 3.020 50 30 BGEAHM CC/C(=N/[O-])c1ccc(OC)c2cccc(O)c12 ZINC000005302274 385010388 /nfs/dbraw/zinc/01/03/88/385010388.db2.gz HQCCFPOOJNKYSQ-PTNGSMBKSA-N -1 3 245.278 3.142 50 30 BGEAHM C(=N[N-]c1nc2ccccc2o1)c1ccccc1 ZINC000005369848 166229669 /nfs/dbraw/zinc/22/96/69/166229669.db2.gz CEWLTJQGIPIEPF-XNTDXEJSSA-N -1 3 237.262 3.274 50 30 BGEAHM CCCCC/C(=N\[O-])c1cc(C)ccc1O ZINC000005417742 342763515 /nfs/dbraw/zinc/76/35/15/342763515.db2.gz HFHCFOJSFWYMPY-WYMLVPIESA-N -1 3 221.300 3.459 50 30 BGEAHM O=C1c2ccccc2O/C1=C/c1ccc([O-])cc1 ZINC000006062369 346277881 /nfs/dbraw/zinc/27/78/81/346277881.db2.gz BAYNHPXTNUSVIZ-NTEUORMPSA-N -1 3 238.242 3.008 50 30 BGEAHM [O-]/N=C1/CCc2ccc3c4c(ccc1c42)CC3 ZINC000006473418 384155500 /nfs/dbraw/zinc/15/55/00/384155500.db2.gz KFAHKBZZIOONDM-SSZFMOIBSA-N -1 3 223.275 3.063 50 30 BGEAHM [O-]c1ccc2ccccc2c1/C=N\C1CC1 ZINC000006507901 183284001 /nfs/dbraw/zinc/28/40/01/183284001.db2.gz IEEWDTKSKCDDGI-DHDCSXOGSA-N -1 3 211.264 3.127 50 30 BGEAHM O=C1C=C([O-])C[C@H](c2ccc(Cl)cc2)C1 ZINC000006530746 342778808 /nfs/dbraw/zinc/77/88/08/342778808.db2.gz DLZDPGBOQGNSNO-VIFPVBQESA-N -1 3 222.671 3.228 50 30 aggregator BGEAHM O=C1C=C([O-])C[C@@H](c2ccc(Cl)cc2)C1 ZINC000006530746 342778807 /nfs/dbraw/zinc/77/88/07/342778807.db2.gz DLZDPGBOQGNSNO-VIFPVBQESA-N -1 3 222.671 3.228 50 30 aggregator BGEAHM [O-]/N=C/c1ccc(OCc2ccc(F)cc2)cc1 ZINC000006926345 384171667 /nfs/dbraw/zinc/17/16/67/384171667.db2.gz FCTDRQGBZUPIDG-CXUHLZMHSA-N -1 3 245.253 3.213 50 30 BGEAHM O=C(/C=C/c1cccs1)c1cccc([O-])c1 ZINC000008322387 385241271 /nfs/dbraw/zinc/24/12/71/385241271.db2.gz RAKSVRBBQZFUCC-VOTSOKGWSA-N -1 3 230.288 3.350 50 30 BGEAHM CCCCCCCCc1c(C)nc(C)[n-]c1=O ZINC000008410936 342798937 /nfs/dbraw/zinc/79/89/37/342798937.db2.gz CAKFMDLXFQNZIO-UHFFFAOYSA-N -1 3 236.359 3.290 50 30 BGEAHM CCCCCOc1ccc(/C=N/[O-])cc1OC ZINC000011885568 342844102 /nfs/dbraw/zinc/84/41/02/342844102.db2.gz NPIYEUGVMDFDGE-GXDHUFHOSA-N -1 3 237.299 3.072 50 30 BGEAHM O=C1c2ccccc2O/C1=C\c1ccc([O-])cc1 ZINC000012341651 182712160 /nfs/dbraw/zinc/71/21/60/182712160.db2.gz BAYNHPXTNUSVIZ-ZROIWOOFSA-N -1 3 238.242 3.008 50 30 BGEAHM COc1ccccc1/N=C/c1ccccc1[O-] ZINC000012371715 175315300 /nfs/dbraw/zinc/31/53/00/175315300.db2.gz BQQFVTMDJOVKBH-XNTDXEJSSA-N -1 3 227.263 3.151 50 30 BGEAHM [O-]c1ccccc1/N=C/c1cccs1 ZINC000012375321 183300736 /nfs/dbraw/zinc/30/07/36/183300736.db2.gz IHDRGBZVVCOUIA-XYOKQWHBSA-N -1 3 203.266 3.204 50 30 BGEAHM COc1ccc(C/N=C/c2ccccc2[O-])cc1 ZINC000012651230 175083911 /nfs/dbraw/zinc/08/39/11/175083911.db2.gz FFRSJRFIWMUDTL-LFIBNONCSA-N -1 3 241.290 3.020 50 30 BGEAHM [O-]/N=C(\c1ccccn1)[C@@H]1C[C@@H]1c1ccccc1 ZINC000013121998 388728268 /nfs/dbraw/zinc/72/82/68/388728268.db2.gz LLTGJZQOEJPCRO-OVJMFRMASA-N -1 3 238.290 3.064 50 30 BGEAHM [O-]/N=C(\c1ccccn1)[C@H]1C[C@@H]1c1ccccc1 ZINC000013121999 388728363 /nfs/dbraw/zinc/72/83/63/388728363.db2.gz LLTGJZQOEJPCRO-OJVXUPTESA-N -1 3 238.290 3.064 50 30 BGEAHM [O-]/N=C(\c1ccccn1)[C@@H]1C[C@H]1c1ccccc1 ZINC000013122000 181826547 /nfs/dbraw/zinc/82/65/47/181826547.db2.gz LLTGJZQOEJPCRO-RGHHBTPQSA-N -1 3 238.290 3.064 50 30 BGEAHM [O-]/N=C(\c1ccccn1)[C@H]1C[C@H]1c1ccccc1 ZINC000013122001 388728368 /nfs/dbraw/zinc/72/83/68/388728368.db2.gz LLTGJZQOEJPCRO-TWWIOWFMSA-N -1 3 238.290 3.064 50 30 BGEAHM Cc1cc(/N=C/c2cc(Cl)ccc2[O-])no1 ZINC000013126636 342864130 /nfs/dbraw/zinc/86/41/30/342864130.db2.gz UOBWJNQHWHRQTA-AWNIVKPZSA-N -1 3 236.658 3.093 50 30 BGEAHM CCc1ccc([O-])c(/N=C/c2ccccc2O)c1 ZINC000013130588 384348234 /nfs/dbraw/zinc/34/82/34/384348234.db2.gz WXSWASZSRDEVLW-MHWRWJLKSA-N -1 3 241.290 3.411 50 30 BGEAHM [O-]c1ccc(Cl)cc1/C=N/c1nccs1 ZINC000013130793 183273251 /nfs/dbraw/zinc/27/32/51/183273251.db2.gz WGZVLJUHCOVVHI-AWNIVKPZSA-N -1 3 238.699 3.253 50 30 BGEAHM Cc1ccccc1/N=C/c1cccc([O-])c1O ZINC000013130831 179244659 /nfs/dbraw/zinc/24/46/59/179244659.db2.gz ZRCVEOZTIDPZGR-OQLLNIDSSA-N -1 3 227.263 3.157 50 30 BGEAHM COc1ccc(/N=C/c2ccccc2[O-])cc1 ZINC000013406325 175049929 /nfs/dbraw/zinc/04/99/29/175049929.db2.gz CLPLWYCYULVJFH-XNTDXEJSSA-N -1 3 227.263 3.151 50 30 BGEAHM O=[N+]([O-])c1ccc(/N=C/c2ccccc2[O-])cc1 ZINC000013406344 342866909 /nfs/dbraw/zinc/86/69/09/342866909.db2.gz OEJXTWLBSDOISG-NTEUORMPSA-N -1 3 242.234 3.051 50 30 BGEAHM C/C(=N\Cc1ccccc1)c1ccccc1[O-] ZINC000013469954 187251204 /nfs/dbraw/zinc/25/12/04/187251204.db2.gz DNSDMSAATMZYNW-FOWTUZBSSA-N -1 3 225.291 3.401 50 30 BGEAHM Cc1cccc(/N=C/c2ccc(O)cc2[O-])c1 ZINC000013896793 384378959 /nfs/dbraw/zinc/37/89/59/384378959.db2.gz JUSGRBCSKJEDNF-OQLLNIDSSA-N -1 3 227.263 3.157 50 30 BGEAHM Cc1cccc(/N=C/c2ccc([O-])cc2O)c1 ZINC000013896793 384378954 /nfs/dbraw/zinc/37/89/54/384378954.db2.gz JUSGRBCSKJEDNF-OQLLNIDSSA-N -1 3 227.263 3.157 50 30 BGEAHM N#Cc1cccc(/C=C/C(=O)c2cccc([O-])c2)c1 ZINC000014179006 181134538 /nfs/dbraw/zinc/13/45/38/181134538.db2.gz UMGRFDAQRPQSJU-BQYQJAHWSA-N -1 3 249.269 3.160 50 30 BGEAHM C/C(=N/[O-])c1ccc(OCc2ccccc2)cc1 ZINC000014442473 259305739 /nfs/dbraw/zinc/30/57/39/259305739.db2.gz UAUVFOCINGKZOL-VBKFSLOCSA-N -1 3 241.290 3.464 50 30 BGEAHM O=C1c2ccccc2O/C1=C\c1ccccc1[O-] ZINC000014443221 362884608 /nfs/dbraw/zinc/88/46/08/362884608.db2.gz TVCLXWLVYCIOMW-ZROIWOOFSA-N -1 3 238.242 3.008 50 30 BGEAHM CC(=NNc1ccccc1)c1ccccc1[O-] ZINC000015635798 342899042 /nfs/dbraw/zinc/89/90/42/342899042.db2.gz VPJDCAQEVSDRFN-RVDMUPIBSA-N -1 3 226.279 3.228 50 30 BGEAHM N#CC=C([O-])c1ccc(Cl)cc1Cl ZINC000016124860 342906474 /nfs/dbraw/zinc/90/64/74/342906474.db2.gz AKSMJAXTUMPWCX-UHFFFAOYSA-N -1 3 214.051 3.090 50 30 BGEAHM O=C(/C=C/c1ccccc1[O-])c1ccc(F)cc1 ZINC000016125547 384452380 /nfs/dbraw/zinc/45/23/80/384452380.db2.gz XIPWKLRFTVMIGM-JXMROGBWSA-N -1 3 242.249 3.427 50 30 BGEAHM CCCCc1noc2c1/C(=N\[O-])CC(C)(C)C2 ZINC000016134143 642963812 /nfs/dbraw/zinc/96/38/12/642963812.db2.gz JQMOCCPPHIDJQZ-UVTDQMKNSA-N -1 3 236.315 3.168 50 30 BGEAHM [O-]/N=C(\Cc1ccccc1)c1ccccc1 ZINC000016952412 384477235 /nfs/dbraw/zinc/47/72/35/384477235.db2.gz PWCUVRROUAKTLL-CCEZHUSRSA-N -1 3 211.264 3.108 50 30 in-vitro BGEAHM O=[N+]([O-])c1cccc(/N=C/c2ccccc2[O-])c1 ZINC000016980542 355883574 /nfs/dbraw/zinc/88/35/74/355883574.db2.gz LEPWMCBGSMIEGT-NTEUORMPSA-N -1 3 242.234 3.051 50 30 BGEAHM Cc1cc(C)nc(/N=C/c2ccccc2[O-])c1 ZINC000017063035 342920144 /nfs/dbraw/zinc/92/01/44/342920144.db2.gz MVOXRRKXSRYNDU-OQLLNIDSSA-N -1 3 226.279 3.155 50 30 BGEAHM O=C(/C=C\c1ccccc1)c1cccc([O-])c1 ZINC000017314466 384485528 /nfs/dbraw/zinc/48/55/28/384485528.db2.gz PACTXFWSVIDIEX-KTKRTIGZSA-N -1 3 224.259 3.288 50 30 BGEAHM CC(=O)c1ccc(N=Cc2ccccc2[O-])cc1 ZINC000017429022 188001619 /nfs/dbraw/zinc/00/16/19/188001619.db2.gz NMHNMJLIXGLSFY-MHWRWJLKSA-N -1 3 239.274 3.345 50 30 BGEAHM [O-]c1ccccc1/C=N\c1cc(F)cc(F)c1 ZINC000017701089 183300034 /nfs/dbraw/zinc/30/00/34/183300034.db2.gz ILAVWIXWPTVLDS-PXNMLYILSA-N -1 3 233.217 3.421 50 30 BGEAHM [O-]/N=C1\CCCc2ccc3ccccc3c21 ZINC000017729027 384491791 /nfs/dbraw/zinc/49/17/91/384491791.db2.gz SDIRBBSTNSKHQL-FYWRMAATSA-N -1 3 211.264 3.354 50 30 BGEAHM O=[N+]([O-])c1cccc(/C=N/c2ccccc2[O-])c1 ZINC000018032398 342930641 /nfs/dbraw/zinc/93/06/41/342930641.db2.gz DMQAKUSKPGNNGO-NTEUORMPSA-N -1 3 242.234 3.051 50 30 BGEAHM O=[N+]([O-])c1ccc(/C=N/c2ccc([O-])cc2)cc1 ZINC000018036964 369379989 /nfs/dbraw/zinc/37/99/89/369379989.db2.gz SLHOVHNNONKHGF-NTEUORMPSA-N -1 3 242.234 3.051 50 30 BGEAHM O=[N+]([O-])c1cccc(/N=C/c2ccc([O-])cc2)c1 ZINC000018045746 356368492 /nfs/dbraw/zinc/36/84/92/356368492.db2.gz OXFQFCDTVMAGCJ-NTEUORMPSA-N -1 3 242.234 3.051 50 30 BGEAHM O=[N+]([O-])c1cccc(/C=N/c2ccc([O-])cc2)c1 ZINC000018066113 342931502 /nfs/dbraw/zinc/93/15/02/342931502.db2.gz RCEIEFIXHJTSKH-NTEUORMPSA-N -1 3 242.234 3.051 50 30 BGEAHM O=[N+]([O-])c1ccc(/N=C/c2ccc([O-])cc2)cc1 ZINC000018099346 342931405 /nfs/dbraw/zinc/93/14/05/342931405.db2.gz SZMNDKBFWQUUTC-NTEUORMPSA-N -1 3 242.234 3.051 50 30 BGEAHM CN(C)c1ccc(/C=N/c2ccc([O-])cc2)cc1 ZINC000018105874 342931842 /nfs/dbraw/zinc/93/18/42/342931842.db2.gz CRCUEIAXNOGFFZ-LFIBNONCSA-N -1 3 240.306 3.209 50 30 BGEAHM [O-]/N=C/c1ccc(OCc2ccccc2)cc1 ZINC000018122047 384500039 /nfs/dbraw/zinc/50/00/39/384500039.db2.gz SLNVTNZIMUJWQW-XNTDXEJSSA-N -1 3 227.263 3.074 50 30 BGEAHM COc1cccc(/N=C/c2ccc([O-])cc2)c1 ZINC000018122160 175241288 /nfs/dbraw/zinc/24/12/88/175241288.db2.gz KGGMWVBGURKNQZ-XNTDXEJSSA-N -1 3 227.263 3.151 50 30 BGEAHM Cc1ccccc1/N=C/c1ccccc1[O-] ZINC000018136365 179245032 /nfs/dbraw/zinc/24/50/32/179245032.db2.gz CSHNLQILGOBKMX-XNTDXEJSSA-N -1 3 211.264 3.451 50 30 BGEAHM Cc1ccc(N([O-])C(=O)c2ccccc2)cc1 ZINC000018194210 369978999 /nfs/dbraw/zinc/97/89/99/369978999.db2.gz ZHBNXSRJGAGOIO-UHFFFAOYSA-N -1 3 227.263 3.031 50 30 BGEAHM Cc1ccc(/C=N/c2ccccc2[O-])o1 ZINC000020130104 342971086 /nfs/dbraw/zinc/97/10/86/342971086.db2.gz CIGQPLCXRVHUMC-MDWZMJQESA-N -1 3 201.225 3.044 50 30 BGEAHM O=C(/C=C\c1ccccc1[O-])c1ccc(F)cc1 ZINC000020230622 181848991 /nfs/dbraw/zinc/84/89/91/181848991.db2.gz XIPWKLRFTVMIGM-YFHOEESVSA-N -1 3 242.249 3.427 50 30 BGEAHM O=C(/C=C/c1ccccc1F)c1cccc([O-])c1 ZINC000032665931 387388816 /nfs/dbraw/zinc/38/88/16/387388816.db2.gz RORKPAFAGITOSL-CMDGGOBGSA-N -1 3 242.249 3.427 50 30 BGEAHM N#Cc1ccc(/C=C\C(=O)c2cccc([O-])c2)cc1 ZINC000033476769 344767584 /nfs/dbraw/zinc/76/75/84/344767584.db2.gz OUNZBMYBJLUXAT-HJWRWDBZSA-N -1 3 249.269 3.160 50 30 BGEAHM C=CCc1cc(C(=O)OCC)c(C)c(CC)c1[O-] ZINC000033640415 356701436 /nfs/dbraw/zinc/70/14/36/356701436.db2.gz WFSPURUWJRLXJR-UHFFFAOYSA-N -1 3 248.322 3.168 50 30 BGEAHM O=C(/C=C\c1ccc(F)cc1)c1cccc([O-])c1 ZINC000033674025 386048570 /nfs/dbraw/zinc/04/85/70/386048570.db2.gz RSHHKKMLRZFLAF-TWGQIWQCSA-N -1 3 242.249 3.427 50 30 BGEAHM C(=N[N-]c1nc2ccccc2o1)c1ccccc1 ZINC000034257527 386075241 /nfs/dbraw/zinc/07/52/41/386075241.db2.gz CEWLTJQGIPIEPF-GDNBJRDFSA-N -1 3 237.262 3.274 50 30 BGEAHM [O-]/N=C(/Cc1ccccc1)c1cccs1 ZINC000036644271 383904733 /nfs/dbraw/zinc/90/47/33/383904733.db2.gz YUFSIOKDHLZVNH-QBFSEMIESA-N -1 3 217.293 3.169 50 30 BGEAHM N#Cc1ccc(Oc2ccccc2[O-])c(F)c1 ZINC000037674619 364475828 /nfs/dbraw/zinc/47/58/28/364475828.db2.gz OCEOHJLRTQYDSB-UHFFFAOYSA-N -1 3 229.210 3.195 50 30 BGEAHM COc1ccc(/N=C\c2ccccc2[O-])cc1F ZINC000044835760 411141509 /nfs/dbraw/zinc/14/15/09/411141509.db2.gz QVZKLZYRIFUXDJ-SXGWCWSVSA-N -1 3 245.253 3.291 50 30 BGEAHM CC1CCC(/N=C/c2ccccc2[O-])CC1 ZINC000051315033 168147913 /nfs/dbraw/zinc/14/79/13/168147913.db2.gz XSYXDYAKXJZNON-XNTDXEJSSA-N -1 3 217.312 3.390 50 30 BGEAHM Cc1ccc(C/N=C/c2ccccc2[O-])cc1 ZINC000051315039 385735226 /nfs/dbraw/zinc/73/52/26/385735226.db2.gz DSZFNPOGONTMCN-LFIBNONCSA-N -1 3 225.291 3.320 50 30 BGEAHM [O-]c1ccccc1/C=N/Cc1ccccc1F ZINC000057411763 183300277 /nfs/dbraw/zinc/30/02/77/183300277.db2.gz XIPVBRGMYXHKIC-MHWRWJLKSA-N -1 3 229.254 3.150 50 30 BGEAHM [O-]c1ccccc1/C=N/Cc1ccc(F)cc1 ZINC000057411767 183299526 /nfs/dbraw/zinc/29/95/26/183299526.db2.gz WKOHSDFSVNCBLZ-MHWRWJLKSA-N -1 3 229.254 3.150 50 30 BGEAHM [O-]c1ccccc1/C=N/Cc1ccc(F)cc1F ZINC000057411768 183299531 /nfs/dbraw/zinc/29/95/31/183299531.db2.gz WCSFQGOWUAEVJZ-RQZCQDPDSA-N -1 3 247.244 3.290 50 30 BGEAHM [O-]c1ccccc1/C=N/Cc1cc(F)cc(F)c1 ZINC000057411770 183300653 /nfs/dbraw/zinc/30/06/53/183300653.db2.gz SSKKBWXAZCMUHF-RQZCQDPDSA-N -1 3 247.244 3.290 50 30 BGEAHM [O-]c1ccccc1/C=N/Cc1cccs1 ZINC000057411802 183299717 /nfs/dbraw/zinc/29/97/17/183299717.db2.gz XYCKULYCPLQLBB-MDWZMJQESA-N -1 3 217.293 3.073 50 30 BGEAHM Cc1ccc(CC/N=C/c2ccccc2[O-])cc1 ZINC000057411819 388360087 /nfs/dbraw/zinc/36/00/87/388360087.db2.gz AYFWKEIGNXKADZ-SFQUDFHCSA-N -1 3 239.318 3.362 50 30 BGEAHM [O-]c1ccccc1/C=N/CCc1cccs1 ZINC000057411829 183300777 /nfs/dbraw/zinc/30/07/77/183300777.db2.gz UHZFVQVLMWHSTM-GXDHUFHOSA-N -1 3 231.320 3.115 50 30 BGEAHM [O-]c1ccccc1/C=N/CCCc1ccccc1 ZINC000057411832 183299905 /nfs/dbraw/zinc/29/99/05/183299905.db2.gz ODDSBDVOXHNALJ-GHRIWEEISA-N -1 3 239.318 3.444 50 30 BGEAHM Cc1ccccc1C/N=C/c1ccccc1[O-] ZINC000057411843 179255716 /nfs/dbraw/zinc/25/57/16/179255716.db2.gz KEVDUQIGMWAAAN-LFIBNONCSA-N -1 3 225.291 3.320 50 30 BGEAHM Cc1cccc(C/N=C/c2ccccc2[O-])c1 ZINC000057411852 179051245 /nfs/dbraw/zinc/05/12/45/179051245.db2.gz WUABZSLIFDPQOA-LFIBNONCSA-N -1 3 225.291 3.320 50 30 BGEAHM COc1ccc(C)c(/N=C\c2ccccc2[O-])c1 ZINC000057412014 175069873 /nfs/dbraw/zinc/06/98/73/175069873.db2.gz DYFICQJADMUYFY-YBEGLDIGSA-N -1 3 241.290 3.460 50 30 BGEAHM N#Cc1cccc(-c2ccc([O-])c(F)c2)c1 ZINC000065340706 385065730 /nfs/dbraw/zinc/06/57/30/385065730.db2.gz PTNAUPLYUSSPKH-UHFFFAOYSA-N -1 3 213.211 3.070 50 30 BGEAHM N#Cc1cccc(C(=O)/C=C/c2ccc([O-])cc2)c1 ZINC000065620886 181134673 /nfs/dbraw/zinc/13/46/73/181134673.db2.gz XTRNADLAWIPASR-RMKNXTFCSA-N -1 3 249.269 3.160 50 30 BGEAHM Cc1ccc(NN=Cc2ccccc2[O-])cc1 ZINC000068719677 384010779 /nfs/dbraw/zinc/01/07/79/384010779.db2.gz POARKCPEOXGHQP-GDNBJRDFSA-N -1 3 226.279 3.147 50 30 BGEAHM [O-]/N=C/c1ccc2oc3ccccc3c2c1 ZINC000072264628 384204822 /nfs/dbraw/zinc/20/48/22/384204822.db2.gz MDTOMFOJOZCOPH-RIYZIHGNSA-N -1 3 211.220 3.394 50 30 BGEAHM O=C1C=C([O-])C[C@@H](c2ccc(Cl)cc2)C1 ZINC000086040411 384980850 /nfs/dbraw/zinc/98/08/50/384980850.db2.gz DLZDPGBOQGNSNO-SECBINFHSA-N -1 3 222.671 3.228 50 30 aggregator BGEAHM O=C1C=C([O-])C[C@H](c2ccc(Cl)cc2)C1 ZINC000086040411 384980841 /nfs/dbraw/zinc/98/08/41/384980841.db2.gz DLZDPGBOQGNSNO-SECBINFHSA-N -1 3 222.671 3.228 50 30 aggregator BGEAHM [O-]c1ccccc1/N=C\c1cccs1 ZINC000095470191 183300199 /nfs/dbraw/zinc/30/01/99/183300199.db2.gz IHDRGBZVVCOUIA-WQLSENKSSA-N -1 3 203.266 3.204 50 30 BGEAHM Cc1cc([O-])c(/N=C/c2ccccc2O)cc1C ZINC000095482080 178192744 /nfs/dbraw/zinc/19/27/44/178192744.db2.gz KOWLBCTXTWOYNE-CXUHLZMHSA-N -1 3 241.290 3.465 50 30 BGEAHM Cc1ccc([O-])c2c1C(Cl)=C(Cl)C2=O ZINC000095836342 384402247 /nfs/dbraw/zinc/40/22/47/384402247.db2.gz PJYDBLHGPLPWEJ-UHFFFAOYSA-N -1 3 229.062 3.043 50 30 BGEAHM [O-]c1ccccc1/C=N/c1cccc(F)c1 ZINC000095851154 183299983 /nfs/dbraw/zinc/29/99/83/183299983.db2.gz ZUHWLAWLODQICJ-OQLLNIDSSA-N -1 3 215.227 3.282 50 30 BGEAHM N#Cc1cccc(C(=O)/C=C\c2ccc([O-])cc2)c1 ZINC000096179257 181134309 /nfs/dbraw/zinc/13/43/09/181134309.db2.gz XTRNADLAWIPASR-TWGQIWQCSA-N -1 3 249.269 3.160 50 30 BGEAHM [O-]c1ccccc1/C=N/c1ccccc1F ZINC000096593010 183300741 /nfs/dbraw/zinc/30/07/41/183300741.db2.gz IWCJTSCDZDXKBK-OQLLNIDSSA-N -1 3 215.227 3.282 50 30 BGEAHM N#Cc1cccc(/C=C\C(=O)c2cccc([O-])c2)c1 ZINC000096758912 181134347 /nfs/dbraw/zinc/13/43/47/181134347.db2.gz UMGRFDAQRPQSJU-FPLPWBNLSA-N -1 3 249.269 3.160 50 30 BGEAHM O=C(/C=C\c1cccs1)c1cccc([O-])c1 ZINC000096792704 383933423 /nfs/dbraw/zinc/93/34/23/383933423.db2.gz RAKSVRBBQZFUCC-SREVYHEPSA-N -1 3 230.288 3.350 50 30 BGEAHM COc1ccc(/C=N/c2ccc([O-])cc2)cc1 ZINC000096900783 175049157 /nfs/dbraw/zinc/04/91/57/175049157.db2.gz YONXPYGTYHMKDH-XNTDXEJSSA-N -1 3 227.263 3.151 50 30 BGEAHM C/C(=N/Cc1ccccc1)c1ccc(O)cc1[O-] ZINC000096905168 388827554 /nfs/dbraw/zinc/82/75/54/388827554.db2.gz UYOMBKBZFZFMRL-WJDWOHSUSA-N -1 3 241.290 3.107 50 30 BGEAHM O=C1c2cccc([O-])c2C/C1=C/c1ccccc1 ZINC000098054183 527125375 /nfs/dbraw/zinc/12/53/75/527125375.db2.gz QZAQIUCOFHIQPP-XFXZXTDPSA-N -1 3 236.270 3.215 50 30 BGEAHM Cc1ccc(/N=C/c2cccc([O-])c2O)c(C)c1 ZINC000100003661 178360151 /nfs/dbraw/zinc/36/01/51/178360151.db2.gz REONECMWKZYBTN-CXUHLZMHSA-N -1 3 241.290 3.465 50 30 BGEAHM [O-]/N=C/c1cccc(OCc2ccccc2)c1 ZINC000100003823 384607291 /nfs/dbraw/zinc/60/72/91/384607291.db2.gz YUQATBOXIFGNQR-XNTDXEJSSA-N -1 3 227.263 3.074 50 30 BGEAHM Cc1ccc(/N=C/c2ccc(O)cc2[O-])cc1F ZINC000100003949 178360268 /nfs/dbraw/zinc/36/02/68/178360268.db2.gz GMKGSMLWXBWFSQ-LZYBPNLTSA-N -1 3 245.253 3.296 50 30 BGEAHM Cc1ccc(/N=C/c2ccc([O-])cc2O)cc1F ZINC000100003949 178360264 /nfs/dbraw/zinc/36/02/64/178360264.db2.gz GMKGSMLWXBWFSQ-LZYBPNLTSA-N -1 3 245.253 3.296 50 30 BGEAHM CC(=O)c1cccc(N=Cc2ccccc2[O-])c1 ZINC000100007158 384609130 /nfs/dbraw/zinc/60/91/30/384609130.db2.gz JFQORNWAPCFEIV-MHWRWJLKSA-N -1 3 239.274 3.345 50 30 BGEAHM Cc1ccc(/N=C/c2ccccc2[O-])cc1 ZINC000100033292 178360088 /nfs/dbraw/zinc/36/00/88/178360088.db2.gz LXHFZWNBMULGIO-XNTDXEJSSA-N -1 3 211.264 3.451 50 30 BGEAHM [O-]c1ccccc1/C=N/c1ccc(F)cc1 ZINC000100037316 183300571 /nfs/dbraw/zinc/30/05/71/183300571.db2.gz COFLOZFCNFCJFM-OQLLNIDSSA-N -1 3 215.227 3.282 50 30 BGEAHM [O-]c1ccccc1/C=N/c1ccc(F)c(F)c1 ZINC000100037318 183300734 /nfs/dbraw/zinc/30/07/34/183300734.db2.gz COUBGXKCKAYOFU-LZYBPNLTSA-N -1 3 233.217 3.421 50 30 BGEAHM [O-]c1ccccc1/C=N/c1cc(F)cc(F)c1 ZINC000100037321 183299462 /nfs/dbraw/zinc/29/94/62/183299462.db2.gz ILAVWIXWPTVLDS-LZYBPNLTSA-N -1 3 233.217 3.421 50 30 BGEAHM COc1ccc(/N=C/c2ccccc2[O-])cc1F ZINC000100037324 175049573 /nfs/dbraw/zinc/04/95/73/175049573.db2.gz QVZKLZYRIFUXDJ-CXUHLZMHSA-N -1 3 245.253 3.291 50 30 BGEAHM N#Cc1ccc(/N=C/c2ccccc2[O-])cc1 ZINC000100037382 188149760 /nfs/dbraw/zinc/14/97/60/188149760.db2.gz MCPDIZHVMWCVAM-MHWRWJLKSA-N -1 3 222.247 3.014 50 30 BGEAHM [O-]c1ccc(/N=C/c2cccs2)cc1 ZINC000100039056 183267467 /nfs/dbraw/zinc/26/74/67/183267467.db2.gz RVEBRJUUQOSBNV-XYOKQWHBSA-N -1 3 203.266 3.204 50 30 BGEAHM [O-]c1ccccc1/N=C/C=N/c1ccccc1O ZINC000100048064 183300560 /nfs/dbraw/zinc/30/05/60/183300560.db2.gz FZKAPSZEPRQQGK-KAVGSWPWSA-N -1 3 240.262 3.203 50 30 BGEAHM C/C(=N\[O-])c1cnc(Nc2ccccc2)s1 ZINC000100067434 384614769 /nfs/dbraw/zinc/61/47/69/384614769.db2.gz NJCNCROOIUEREQ-RIYZIHGNSA-N -1 3 233.296 3.085 50 30 BGEAHM C/C(=N\[O-])c1cnc(-c2ccccc2)s1 ZINC000100067442 387008350 /nfs/dbraw/zinc/00/83/50/387008350.db2.gz JEKABEGQMLCRNB-MDWZMJQESA-N -1 3 218.281 3.008 50 30 BGEAHM [O-]c1ccccc1/C=N/Cc1ccccc1 ZINC000100091581 183299412 /nfs/dbraw/zinc/29/94/12/183299412.db2.gz LPSMMAHYAIVSQW-RVDMUPIBSA-N -1 3 211.264 3.011 50 30 in-man BGEAHM Cc1ccc(/N=C/c2ccccc2[O-])cc1C#N ZINC000100102751 178359562 /nfs/dbraw/zinc/35/95/62/178359562.db2.gz XQZGMWSQWYZBJC-LICLKQGHSA-N -1 3 236.274 3.323 50 30 BGEAHM Cc1ccc(/N=C/c2cc(C)ccc2O)c([O-])c1 ZINC000100132732 178359991 /nfs/dbraw/zinc/35/99/91/178359991.db2.gz REHYITXRWOYWLQ-CXUHLZMHSA-N -1 3 241.290 3.465 50 30 BGEAHM [O-]/N=C(\Cc1ccccc1)c1cccs1 ZINC000100164197 384621913 /nfs/dbraw/zinc/62/19/13/384621913.db2.gz YUFSIOKDHLZVNH-ACCUITESSA-N -1 3 217.293 3.169 50 30 BGEAHM [O-]/N=C/c1ccc2c(c1)-c1ccccc1C2 ZINC000100164535 384622102 /nfs/dbraw/zinc/62/21/02/384622102.db2.gz UAWVRUIQVKFGPA-OQLLNIDSSA-N -1 3 209.248 3.066 50 30 BGEAHM O=C1c2ccccc2-c2ccccc2C1=C[O-] ZINC000100220325 384624066 /nfs/dbraw/zinc/62/40/66/384624066.db2.gz RYLFERIMAZCADF-NTEUORMPSA-N -1 3 222.243 3.449 50 30 BGEAHM [O-]/N=C\c1ccc(OCc2ccccc2F)cc1 ZINC000100250139 385562163 /nfs/dbraw/zinc/56/21/63/385562163.db2.gz MTRHSWTWMALCFG-SXGWCWSVSA-N -1 3 245.253 3.213 50 30 BGEAHM CN(C)c1ccc(/C=N/c2ccccc2[O-])cc1 ZINC000100315466 384633431 /nfs/dbraw/zinc/63/34/31/384633431.db2.gz GJZBNSJPZKCNPU-LFIBNONCSA-N -1 3 240.306 3.209 50 30 BGEAHM [O-]c1ccccc1/C=N/c1ccc(Cl)cn1 ZINC000100395786 183300243 /nfs/dbraw/zinc/30/02/43/183300243.db2.gz OIKKSTQJBPWAQN-VGOFMYFVSA-N -1 3 232.670 3.191 50 30 BGEAHM O=C(C=C([O-])C(F)(F)C(F)F)c1ccccc1 ZINC000100467934 384643237 /nfs/dbraw/zinc/64/32/37/384643237.db2.gz HZUXLZPCOLMISR-TWGQIWQCSA-N -1 3 248.175 3.212 50 30 BGEAHM O=C(C=C([O-])c1ccccc1)C(F)(F)C(F)F ZINC000100467934 384643233 /nfs/dbraw/zinc/64/32/33/384643233.db2.gz HZUXLZPCOLMISR-TWGQIWQCSA-N -1 3 248.175 3.212 50 30 BGEAHM CC/C(=N\[O-])c1ccc(OC)c2cccc(O)c12 ZINC000100478120 384643308 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