smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]/N=C\c1cccc(OCc2ccccc2)c1 ZINC000000142993 386133835 /nfs/dbraw/zinc/13/38/35/386133835.db2.gz YUQATBOXIFGNQR-GDNBJRDFSA-N -1 3 227.263 3.074 40 30 BGEBHM [O-]c1ccccc1/N=C/c1ccc(F)cc1 ZINC000000524239 183300337 /nfs/dbraw/zinc/30/03/37/183300337.db2.gz IUPUQXNVHRUSEI-OQLLNIDSSA-N -1 3 215.227 3.282 40 30 BGEBHM [O-]c1ccc(Cl)cc1/C=N/c1cccnc1 ZINC000000826567 183273757 /nfs/dbraw/zinc/27/37/57/183273757.db2.gz YVMCMPOWVGYWIS-VIZOYTHASA-N -1 3 232.670 3.191 40 30 BGEBHM N#CC1=C([O-])c2ccccc2[C@@H]1c1ccccc1 ZINC000001700916 342709920 /nfs/dbraw/zinc/70/99/20/342709920.db2.gz JQITZNWYBYBXNR-GJZGRUSLSA-N -1 3 233.270 3.155 40 30 BGEBHM N#CC1=C([O-])c2ccccc2[C@H]1c1ccccc1 ZINC000001700917 188274482 /nfs/dbraw/zinc/27/44/82/188274482.db2.gz JQITZNWYBYBXNR-LSDHHAIUSA-N -1 3 233.270 3.155 40 30 BGEBHM N#CC1=C([O-])c2ccccc2[C@@H]1c1ccccc1 ZINC000001700918 181067833 /nfs/dbraw/zinc/06/78/33/181067833.db2.gz JQITZNWYBYBXNR-CABCVRRESA-N -1 3 233.270 3.155 40 30 BGEBHM N#CC1=C([O-])c2ccccc2[C@H]1c1ccccc1 ZINC000001700919 181067681 /nfs/dbraw/zinc/06/76/81/181067681.db2.gz JQITZNWYBYBXNR-HUUCEWRRSA-N -1 3 233.270 3.155 40 30 BGEBHM [O-]c1ccc(Cl)cc1/C=N/N=C/c1ccco1 ZINC000001709376 183273284 /nfs/dbraw/zinc/27/32/84/183273284.db2.gz QJWBAXXBVYAQEL-IROCBMIISA-N -1 3 248.669 3.092 40 30 BGEBHM [O-]N=C1c2cc(F)ccc2-c2ccc(F)cc21 ZINC000001717043 188100362 /nfs/dbraw/zinc/10/03/62/188100362.db2.gz WWGZMLYZAFLAJI-UHFFFAOYSA-N -1 3 231.201 3.172 40 30 BGEBHM Cc1ccc(C(=O)N([O-])c2ccccc2)cc1 ZINC000001717505 178382696 /nfs/dbraw/zinc/38/26/96/178382696.db2.gz LGHSLFFSXKXBAD-UHFFFAOYSA-N -1 3 227.263 3.031 40 30 BGEBHM [O-]c1ccc2ccccc2c1/C=N/c1ncccn1 ZINC000003157095 183284343 /nfs/dbraw/zinc/28/43/43/183284343.db2.gz QPIQQOASISHHEZ-VCHYOVAHSA-N -1 3 249.273 3.086 40 30 BGEBHM CCCCCCCCC[N-]C(=O)C(F)(F)F ZINC000003161321 344532165 /nfs/dbraw/zinc/53/21/65/344532165.db2.gz NWRMZADDLYOCEZ-UHFFFAOYSA-N -1 3 239.281 3.416 40 30 BGEBHM [O-]/N=C/c1cc(-c2ccccc2)oc1Cl ZINC000003162481 346872127 /nfs/dbraw/zinc/87/21/27/346872127.db2.gz TXRWKFZUYBBYEI-NTUHNPAUSA-N -1 3 221.643 3.408 40 30 BGEBHM [O-]c1ccccc1C=NNc1cccc(Cl)c1 ZINC000004921939 183299132 /nfs/dbraw/zinc/29/91/32/183299132.db2.gz TVPVYSJFGPAIMP-OQLLNIDSSA-N -1 3 246.697 3.492 40 30 BGEBHM C/C=C/C=C/C(=O)c1cc(C)c(O)c(C)c1[O-] ZINC000005132802 349221286 /nfs/dbraw/zinc/22/12/86/349221286.db2.gz RKKPUBAAIGFXOG-YTXTXJHMSA-N -1 3 232.279 3.030 40 30 biogenic,in-vitro BGEBHM Cc1ccc(/N=C/c2ccc(C)cc2[O-])nc1 ZINC000005337239 178359268 /nfs/dbraw/zinc/35/92/68/178359268.db2.gz BTKMCZAXKMICLY-CXUHLZMHSA-N -1 3 226.279 3.155 40 30 BGEBHM CC(C)(C)C1=C/C(=N\[O-])C(C(C)(C)C)=CC1=O ZINC000005383576 342763038 /nfs/dbraw/zinc/76/30/38/342763038.db2.gz NKFGKSMHGXDTOG-RVDMUPIBSA-N -1 3 235.327 3.344 40 30 BGEBHM CCC(=N\[O-])/C(=N/O)c1ccc(C(C)C)cc1 ZINC000005414706 168197477 /nfs/dbraw/zinc/19/74/77/168197477.db2.gz DOBCLIMQRGTIME-QUMQEAAQSA-N -1 3 234.299 3.229 40 30 BGEBHM CCCCC/C(=N\[O-])c1ccc(C)cc1O ZINC000005417765 342763533 /nfs/dbraw/zinc/76/35/33/342763533.db2.gz XIBZFFOBRIKQRD-WYMLVPIESA-N -1 3 221.300 3.459 40 30 BGEBHM CCCCCOc1ccc(/C(C)=N/[O-])c(O)c1 ZINC000005418790 342763670 /nfs/dbraw/zinc/76/36/70/342763670.db2.gz PILRFHODWVJOMJ-GXDHUFHOSA-N -1 3 237.299 3.159 40 30 BGEBHM N#CC(=S)[N-]c1ccc(Cl)c(Cl)c1 ZINC000006500187 181026169 /nfs/dbraw/zinc/02/61/69/181026169.db2.gz XEAWQNNNRNFJJT-UHFFFAOYSA-N -1 3 231.107 3.256 40 30 BGEBHM [O-]/N=C(\c1ccccc1)C1CCCCC1 ZINC000006514095 384156706 /nfs/dbraw/zinc/15/67/06/384156706.db2.gz GVDONFUHZNOGQH-BUHFOSPRSA-N -1 3 203.285 3.445 40 30 BGEBHM [O-]/N=C(\c1ccccc1)c1cc(Cl)ccc1O ZINC000006884766 384171412 /nfs/dbraw/zinc/17/14/12/384171412.db2.gz OMPLYQXUVONCER-FYWRMAATSA-N -1 3 247.681 3.272 40 30 BGEBHM [O-]c1ccc(Cl)cc1/C(=N/O)c1ccccc1 ZINC000006884766 384171406 /nfs/dbraw/zinc/17/14/06/384171406.db2.gz OMPLYQXUVONCER-FYWRMAATSA-N -1 3 247.681 3.272 40 30 BGEBHM [O-]/N=C\c1ccc(OCc2cccc(F)c2)cc1 ZINC000006926061 386563243 /nfs/dbraw/zinc/56/32/43/386563243.db2.gz JSWGAXCAJLBCTQ-SXGWCWSVSA-N -1 3 245.253 3.213 40 30 BGEBHM Cc1ccccc1NN=Cc1ccccc1[O-] ZINC000007892095 179296341 /nfs/dbraw/zinc/29/63/41/179296341.db2.gz OIBLAWRCABMKNF-XNTDXEJSSA-N -1 3 226.279 3.147 40 30 BGEBHM [O-]c1ccc(Cl)cc1/C=N\N=C/c1ccco1 ZINC000008637407 183273132 /nfs/dbraw/zinc/27/31/32/183273132.db2.gz QJWBAXXBVYAQEL-UOUVAZQYSA-N -1 3 248.669 3.092 40 30 BGEBHM Cc1cccc(COc2ccc(/C=N\[O-])cc2)c1 ZINC000011803180 179103498 /nfs/dbraw/zinc/10/34/98/179103498.db2.gz BLFPDLHIXRXCES-YBEGLDIGSA-N -1 3 241.290 3.382 40 30 BGEBHM CCCCCCOc1ccc(/C=N/[O-])cc1 ZINC000011864423 342843928 /nfs/dbraw/zinc/84/39/28/342843928.db2.gz QYDNPDYSYAFFQI-SDNWHVSQSA-N -1 3 221.300 3.454 40 30 BGEBHM Cc1ccc(COc2cccc(/C=N\[O-])c2)cc1 ZINC000011884818 187363328 /nfs/dbraw/zinc/36/33/28/187363328.db2.gz LSERSVRJNPYXCW-YBEGLDIGSA-N -1 3 241.290 3.382 40 30 BGEBHM CCCCOc1ccc(/C=N\[O-])cc1OCC ZINC000011958911 136216172 /nfs/dbraw/zinc/21/61/72/136216172.db2.gz LCSDBOZBRFUFLD-UVTDQMKNSA-N -1 3 237.299 3.072 40 30 BGEBHM N#CC(C#N)=N[N-]c1cc(Cl)ccc1Cl ZINC000012410351 181026617 /nfs/dbraw/zinc/02/66/17/181026617.db2.gz SPFZHOYQGKCQMU-CCEZHUSRSA-N -1 3 239.065 3.493 40 30 BGEBHM COc1ccccc1/C=N/c1ccc([O-])cc1 ZINC000012494690 175315346 /nfs/dbraw/zinc/31/53/46/175315346.db2.gz VZXVFWHWRWWLJV-XNTDXEJSSA-N -1 3 227.263 3.151 40 30 BGEBHM Cc1ccc(/N=C\c2ccccc2[O-])cc1 ZINC000013406321 178360199 /nfs/dbraw/zinc/36/01/99/178360199.db2.gz LXHFZWNBMULGIO-GDNBJRDFSA-N -1 3 211.264 3.451 40 30 BGEBHM [O-]c1ccccc1/C=N\c1ccc(F)cc1 ZINC000013406330 183300437 /nfs/dbraw/zinc/30/04/37/183300437.db2.gz COFLOZFCNFCJFM-DHDCSXOGSA-N -1 3 215.227 3.282 40 30 BGEBHM N#Cc1ccc(/N=C\c2ccccc2[O-])cc1 ZINC000013406340 181096945 /nfs/dbraw/zinc/09/69/45/181096945.db2.gz MCPDIZHVMWCVAM-YBEGLDIGSA-N -1 3 222.247 3.014 40 30 BGEBHM [O-]/N=C(/CCc1ccccc1)c1ccccc1 ZINC000015121973 384421677 /nfs/dbraw/zinc/42/16/77/384421677.db2.gz OSKBGHUKNHYYMH-NXVVXOECSA-N -1 3 225.291 3.498 40 30 BGEBHM Cc1ccc(COc2ccc(/C=N\[O-])cc2)cc1 ZINC000015990454 384373233 /nfs/dbraw/zinc/37/32/33/384373233.db2.gz YZTLIJZLYKZLKA-YBEGLDIGSA-N -1 3 241.290 3.382 40 30 BGEBHM O=C1c2ccccc2C/C1=C\c1ccccc1[O-] ZINC000016123515 134207265 /nfs/dbraw/zinc/20/72/65/134207265.db2.gz MTRGPBISOZJVME-JLHYYAGUSA-N -1 3 236.270 3.215 40 30 BGEBHM [O-]c1ccc(Cl)cc1C=NNc1ccccc1 ZINC000016488166 183273075 /nfs/dbraw/zinc/27/30/75/183273075.db2.gz VRMVJUHHBGGORX-OQLLNIDSSA-N -1 3 246.697 3.492 40 30 BGEBHM [O-]/N=C/c1nc2ccccc2nc1-c1ccccc1 ZINC000016492004 384459054 /nfs/dbraw/zinc/45/90/54/384459054.db2.gz GUUSATVVBAEHFD-MHWRWJLKSA-N -1 3 249.273 3.105 40 30 BGEBHM CCC/C(=N\O)c1cc(Cl)ccc1[O-] ZINC000016611444 384463507 /nfs/dbraw/zinc/46/35/07/384463507.db2.gz OXWWAADNWIUNGZ-FMIVXFBMSA-N -1 3 213.664 3.024 40 30 BGEBHM CCCC/C(=N\[O-])c1cc(C)ccc1O ZINC000016637455 342913606 /nfs/dbraw/zinc/91/36/06/342913606.db2.gz ANKWEQGGDKUVIM-ACCUITESSA-N -1 3 207.273 3.069 40 30 BGEBHM CCCC/C(=N\O)c1cc(Cl)ccc1[O-] ZINC000016637457 342913479 /nfs/dbraw/zinc/91/34/79/342913479.db2.gz QJCKFPQAAZVLGQ-JLHYYAGUSA-N -1 3 227.691 3.414 40 30 BGEBHM CCCC/C(=N\[O-])c1ccc(C)cc1O ZINC000016637465 342913534 /nfs/dbraw/zinc/91/35/34/342913534.db2.gz AGPWCWZARXSYTD-ACCUITESSA-N -1 3 207.273 3.069 40 30 BGEBHM CC(=O)c1ccccc1N=Cc1ccccc1[O-] ZINC000016918423 384472912 /nfs/dbraw/zinc/47/29/12/384472912.db2.gz KUYNGCHXTNTNIZ-YBEGLDIGSA-N -1 3 239.274 3.345 40 30 BGEBHM [O-]c1ccc(Cl)cc1/C=N/N=C\c1ccco1 ZINC000016919276 183273541 /nfs/dbraw/zinc/27/35/41/183273541.db2.gz QJWBAXXBVYAQEL-GOBHWCIESA-N -1 3 248.669 3.092 40 30 BGEBHM C/C(=N\C1CCCCC1)c1ccc(O)cc1[O-] ZINC000016927441 342917111 /nfs/dbraw/zinc/91/71/11/342917111.db2.gz ZSBMHPAWJUSQDW-XNTDXEJSSA-N -1 3 233.311 3.240 40 30 BGEBHM C/C(=N\Cc1ccccc1)c1ccc(O)cc1[O-] ZINC000016927446 384474160 /nfs/dbraw/zinc/47/41/60/384474160.db2.gz UYOMBKBZFZFMRL-LFIBNONCSA-N -1 3 241.290 3.107 40 30 BGEBHM [O-]c1ccccc1/C=N\C1CCCCC1 ZINC000016929735 183300160 /nfs/dbraw/zinc/30/01/60/183300160.db2.gz QLWOGCDDZGSXDU-UVTDQMKNSA-N -1 3 203.285 3.144 40 30 BGEBHM Cc1cc([O-])ccc1/N=C/c1ccccc1O ZINC000016951229 178199725 /nfs/dbraw/zinc/19/97/25/178199725.db2.gz QOXHFIKFWBOZLP-OQLLNIDSSA-N -1 3 227.263 3.157 40 30 BGEBHM Cc1ccc(/N=C\c2ccccc2[O-])cc1O ZINC000016951230 178359390 /nfs/dbraw/zinc/35/93/90/178359390.db2.gz XRCOCLSWVODXPW-DHDCSXOGSA-N -1 3 227.263 3.157 40 30 BGEBHM C/C(=N/[O-])c1ccc2nc(C)cc(Cl)c2c1 ZINC000017020558 342919481 /nfs/dbraw/zinc/91/94/81/342919481.db2.gz RZJMNLCALPUALH-NVNXTCNLSA-N -1 3 234.686 3.395 40 30 BGEBHM [O-]c1ccccc1/C=N\c1ccc(Cl)cn1 ZINC000017063037 183299163 /nfs/dbraw/zinc/29/91/63/183299163.db2.gz OIKKSTQJBPWAQN-AUWJEWJLSA-N -1 3 232.670 3.191 40 30 BGEBHM O=[N+]([O-])c1ccccc1/N=C/c1ccccc1[O-] ZINC000017256022 342922779 /nfs/dbraw/zinc/92/27/79/342922779.db2.gz CQNTZLDBXMDWHG-NTEUORMPSA-N -1 3 242.234 3.051 40 30 BGEBHM CCOc1ccc(/N=C(C)\C(C)=N\[O-])cc1 ZINC000017300392 342923299 /nfs/dbraw/zinc/92/32/99/342923299.db2.gz VDNGBNIHCFLYJD-ZKLMZBBOSA-N -1 3 220.272 3.028 40 30 BGEBHM CN(C)c1ccc(/N=C/c2ccccc2[O-])cc1 ZINC000017380240 409668798 /nfs/dbraw/zinc/66/87/98/409668798.db2.gz RUBPVOQOOZQXET-LFIBNONCSA-N -1 3 240.306 3.209 40 30 BGEBHM [O-]/N=C1/c2ccccc2-c2ccc(F)cc21 ZINC000017380291 409667377 /nfs/dbraw/zinc/66/73/77/409667377.db2.gz SGBFKSKVPJDHGB-SQFISAMPSA-N -1 3 213.211 3.033 40 30 BGEBHM Nc1ccc2c(c1)/C(=N\[O-])c1cc(Cl)ccc1-2 ZINC000017420411 342924993 /nfs/dbraw/zinc/92/49/93/342924993.db2.gz UMPLPNSTPRVGNE-SSZFMOIBSA-N -1 3 244.681 3.129 40 30 BGEBHM Cc1cccc(/N=C/c2ccccc2[O-])c1 ZINC000017425271 386596249 /nfs/dbraw/zinc/59/62/49/386596249.db2.gz YVRWJZWKCHZBQU-XNTDXEJSSA-N -1 3 211.264 3.451 40 30 BGEBHM CN(C)c1ccc(/N=C/c2ccc([O-])cc2)cc1 ZINC000017823197 342928258 /nfs/dbraw/zinc/92/82/58/342928258.db2.gz ZYDGSCASWIIPQW-LFIBNONCSA-N -1 3 240.306 3.209 40 30 BGEBHM COc1ccc(/C=N\c2ccc([O-])cc2)cc1 ZINC000017918772 175049743 /nfs/dbraw/zinc/04/97/43/175049743.db2.gz YONXPYGTYHMKDH-GDNBJRDFSA-N -1 3 227.263 3.151 40 30 BGEBHM [O-]/N=C1\CCCc2c3ccccc3ccc21 ZINC000018037908 490687296 /nfs/dbraw/zinc/68/72/96/490687296.db2.gz ZKLJNIPOWCPKDZ-CCEZHUSRSA-N -1 3 211.264 3.354 40 30 BGEBHM CN(C)c1ccc(/C=N/c2cccc([O-])c2)cc1 ZINC000018062194 188106745 /nfs/dbraw/zinc/10/67/45/188106745.db2.gz CUUCDKOVYFKFEV-LFIBNONCSA-N -1 3 240.306 3.209 40 30 BGEBHM COc1ccc(/C=N/c2ccccc2[O-])cc1 ZINC000018086860 175048976 /nfs/dbraw/zinc/04/89/76/175048976.db2.gz CXQBWMKQSJPURB-XNTDXEJSSA-N -1 3 227.263 3.151 40 30 BGEBHM [O-]c1ccccc1/C=N\Cc1ccccc1 ZINC000018098281 183300489 /nfs/dbraw/zinc/30/04/89/183300489.db2.gz LPSMMAHYAIVSQW-PTNGSMBKSA-N -1 3 211.264 3.011 40 30 BGEBHM CC(=O)c1cccc(N=Cc2ccccc2[O-])c1 ZINC000018107353 384498992 /nfs/dbraw/zinc/49/89/92/384498992.db2.gz JFQORNWAPCFEIV-YBEGLDIGSA-N -1 3 239.274 3.345 40 30 BGEBHM COc1ccc(/C=N/c2cccc([O-])c2)cc1 ZINC000018127617 175048838 /nfs/dbraw/zinc/04/88/38/175048838.db2.gz LASMZOJEXNCAOL-XNTDXEJSSA-N -1 3 227.263 3.151 40 30 BGEBHM CN(C)c1ccc(/C=N\c2ccccc2[O-])cc1 ZINC000018166506 342932704 /nfs/dbraw/zinc/93/27/04/342932704.db2.gz GJZBNSJPZKCNPU-WJDWOHSUSA-N -1 3 240.306 3.209 40 30 BGEBHM CC(C)=CCC[C@@H](C)C1=C([O-])C(=O)C(C)=CC1=O ZINC000018206332 370064504 /nfs/dbraw/zinc/06/45/04/370064504.db2.gz JZXORCGMYQZBBQ-SNVBAGLBSA-N -1 3 248.322 3.279 40 30 BGEBHM CC(C)=CCC[C@@H](C)C1=C([O-])C=C(C)C(=O)C1=O ZINC000018206332 370064499 /nfs/dbraw/zinc/06/44/99/370064499.db2.gz JZXORCGMYQZBBQ-SNVBAGLBSA-N -1 3 248.322 3.279 40 30 BGEBHM N#CC=C([O-])c1cc(Cl)ccc1Cl ZINC000019476450 181034202 /nfs/dbraw/zinc/03/42/02/181034202.db2.gz SBRBBYORYGKRDP-UHFFFAOYSA-N -1 3 214.051 3.090 40 30 BGEBHM Nc1cc2c(cc1Cl)-c1ccccc1/C2=N/[O-] ZINC000022241175 343045372 /nfs/dbraw/zinc/04/53/72/343045372.db2.gz UTXFRNHNEFAKFV-SSZFMOIBSA-N -1 3 244.681 3.129 40 30 BGEBHM [O-]/N=C/c1ccc2c(c1)Cc1ccccc1-2 ZINC000033595084 368407780 /nfs/dbraw/zinc/40/77/80/368407780.db2.gz RFEROEKKTFHHIE-OQLLNIDSSA-N -1 3 209.248 3.066 40 30 BGEBHM [O-]/N=C/c1cccc(-c2nc3ccccc3o2)c1 ZINC000041127493 386554328 /nfs/dbraw/zinc/55/43/28/386554328.db2.gz BEWXNLGFMIEGCF-OQLLNIDSSA-N -1 3 238.246 3.303 40 30 BGEBHM C/C(=N/[O-])c1cc(Cl)ccc1Cl ZINC000057324251 384938951 /nfs/dbraw/zinc/93/89/51/384938951.db2.gz NGCAIVDLWOTIRL-WZUFQYTHSA-N -1 3 204.056 3.192 40 30 BGEBHM CCCCCCCCCCCC(=O)N[O-] ZINC000059895289 385057441 /nfs/dbraw/zinc/05/74/41/385057441.db2.gz HINLVYCXMWGFEP-UHFFFAOYSA-N -1 3 215.337 3.413 40 30 BGEBHM Cc1ccccc1COc1ccc(/C=N\[O-])cc1 ZINC000062153253 179285604 /nfs/dbraw/zinc/28/56/04/179285604.db2.gz KIXGTFZBPWIGQX-YBEGLDIGSA-N -1 3 241.290 3.382 40 30 BGEBHM [O-]/N=C\c1ccc2cc(C(F)(F)F)ccc2n1 ZINC000072221175 344514271 /nfs/dbraw/zinc/51/42/71/344514271.db2.gz DKLJBOJQORZKDN-UUASQNMZSA-N -1 3 240.184 3.062 40 30 BGEBHM C=CCOc1cccc2oc(C(=O)[O-])c(C)c21 ZINC000085395648 256771734 /nfs/dbraw/zinc/77/17/34/256771734.db2.gz XHPQTDJARFMWLM-UHFFFAOYSA-N -1 3 232.235 3.004 40 30 BGEBHM O=[N+]([O-])c1cccc(/N=C\c2ccccc2[O-])c1 ZINC000086053388 384979777 /nfs/dbraw/zinc/97/97/77/384979777.db2.gz LEPWMCBGSMIEGT-ZROIWOOFSA-N -1 3 242.234 3.051 40 30 BGEBHM C/C(=N/C1CCCCC1)c1ccc(O)cc1[O-] ZINC000095536689 384380957 /nfs/dbraw/zinc/38/09/57/384380957.db2.gz ZSBMHPAWJUSQDW-GDNBJRDFSA-N -1 3 233.311 3.240 40 30 BGEBHM C/C(=N/Cc1ccccc1)c1ccccc1[O-] ZINC000095564731 386522837 /nfs/dbraw/zinc/52/28/37/386522837.db2.gz DNSDMSAATMZYNW-VBKFSLOCSA-N -1 3 225.291 3.401 40 30 in-man BGEBHM N#Cc1cc(Br)cc2ccc([O-])cc12 ZINC000095611340 181081438 /nfs/dbraw/zinc/08/14/38/181081438.db2.gz RGAMVVJGWSZBFJ-UHFFFAOYSA-N -1 3 248.079 3.180 40 30 BGEBHM N#CC=C([O-])c1cc(F)c(Cl)cc1Cl ZINC000095917761 181034456 /nfs/dbraw/zinc/03/44/56/181034456.db2.gz UTTLJDQCSWMGRE-UHFFFAOYSA-N -1 3 232.041 3.229 40 30 BGEBHM C=CCOc1c2cccc(C)c2oc1C(=O)[O-] ZINC000096510818 385246567 /nfs/dbraw/zinc/24/65/67/385246567.db2.gz XTADNXLIBFQAKY-UHFFFAOYSA-N -1 3 232.235 3.004 40 30 BGEBHM [O-]/N=C1\c2ccccc2-c2ccc(F)cc21 ZINC000096900387 384482061 /nfs/dbraw/zinc/48/20/61/384482061.db2.gz SGBFKSKVPJDHGB-FYWRMAATSA-N -1 3 213.211 3.033 40 30 BGEBHM [O-]/N=C(/Cc1ccccc1)c1ccccc1 ZINC000100007456 384608450 /nfs/dbraw/zinc/60/84/50/384608450.db2.gz PWCUVRROUAKTLL-PFONDFGASA-N -1 3 211.264 3.108 40 30 BGEBHM [O-]/N=C\c1ccc(OCc2ccccc2)cc1 ZINC000100019016 181828929 /nfs/dbraw/zinc/82/89/29/181828929.db2.gz SLNVTNZIMUJWQW-GDNBJRDFSA-N -1 3 227.263 3.074 40 30 BGEBHM [O-]c1ccccc1/C=N/C1CCCCC1 ZINC000100177838 183299574 /nfs/dbraw/zinc/29/95/74/183299574.db2.gz QLWOGCDDZGSXDU-GXDHUFHOSA-N -1 3 203.285 3.144 40 30 BGEBHM [O-]c1ccccc1/N=C\c1ccc(F)cc1 ZINC000100227787 183299834 /nfs/dbraw/zinc/29/98/34/183299834.db2.gz IUPUQXNVHRUSEI-DHDCSXOGSA-N -1 3 215.227 3.282 40 30 BGEBHM O=C1C(c2ccccc2)=C([O-])[C@@H]2CCCC[C@H]12 ZINC000100238479 384625644 /nfs/dbraw/zinc/62/56/44/384625644.db2.gz BBDRHFLHKPREMA-NEPJUHHUSA-N -1 3 228.291 3.345 40 30 BGEBHM [O-]/N=C\c1ccc(OCc2ccc(F)cc2)cc1 ZINC000100250131 384628765 /nfs/dbraw/zinc/62/87/65/384628765.db2.gz FCTDRQGBZUPIDG-SXGWCWSVSA-N -1 3 245.253 3.213 40 30 BGEBHM O=[N+]([O-])c1ccc(/N=C\c2ccccc2[O-])cc1 ZINC000100361096 384636151 /nfs/dbraw/zinc/63/61/51/384636151.db2.gz OEJXTWLBSDOISG-ZROIWOOFSA-N -1 3 242.234 3.051 40 30 BGEBHM COc1ccc(/N=C\c2ccccc2[O-])cc1 ZINC000100361117 175049481 /nfs/dbraw/zinc/04/94/81/175049481.db2.gz CLPLWYCYULVJFH-GDNBJRDFSA-N -1 3 227.263 3.151 40 30 BGEBHM O=[N+]([O-])c1cccc(/C=N\c2ccccc2[O-])c1 ZINC000100372959 384638449 /nfs/dbraw/zinc/63/84/49/384638449.db2.gz DMQAKUSKPGNNGO-ZROIWOOFSA-N -1 3 242.234 3.051 40 30 BGEBHM COc1ccc(/C=N\c2ccccc2[O-])cc1 ZINC000100405341 175049749 /nfs/dbraw/zinc/04/97/49/175049749.db2.gz CXQBWMKQSJPURB-GDNBJRDFSA-N -1 3 227.263 3.151 40 30 BGEBHM COc1ccccc1/C=N\c1ccc([O-])cc1 ZINC000100413908 175315257 /nfs/dbraw/zinc/31/52/57/175315257.db2.gz VZXVFWHWRWWLJV-GDNBJRDFSA-N -1 3 227.263 3.151 40 30 BGEBHM [O-]c1ccccc1/C=N/c1ccc(F)cc1F ZINC000100456753 183299418 /nfs/dbraw/zinc/29/94/18/183299418.db2.gz CJUWNTHDAXAUOT-LZYBPNLTSA-N -1 3 233.217 3.421 40 30 BGEBHM CN(C)c1ccc(/C=N\c2ccc([O-])cc2)cc1 ZINC000100519594 384338532 /nfs/dbraw/zinc/33/85/32/384338532.db2.gz CRCUEIAXNOGFFZ-WJDWOHSUSA-N -1 3 240.306 3.209 40 30 BGEBHM CCCCCCCNC(=O)c1ccccc1[O-] ZINC000100930257 520056202 /nfs/dbraw/zinc/05/62/02/520056202.db2.gz HVNCHWAGIMXGKD-UHFFFAOYSA-N -1 3 235.327 3.092 40 30 BGEBHM COc1ccccc1/N=C\c1ccccc1[O-] ZINC000101422792 175315783 /nfs/dbraw/zinc/31/57/83/175315783.db2.gz BQQFVTMDJOVKBH-GDNBJRDFSA-N -1 3 227.263 3.151 40 30 BGEBHM Cc1ccccc1/N=C\c1ccccc1[O-] ZINC000101479501 179245002 /nfs/dbraw/zinc/24/50/02/179245002.db2.gz CSHNLQILGOBKMX-GDNBJRDFSA-N -1 3 211.264 3.451 40 30 BGEBHM CC(=O)c1ccc(N=Cc2ccccc2[O-])cc1 ZINC000101488881 384672620 /nfs/dbraw/zinc/67/26/20/384672620.db2.gz NMHNMJLIXGLSFY-YBEGLDIGSA-N -1 3 239.274 3.345 40 30 BGEBHM Nc1cc2c(cc1Cl)-c1ccccc1/C2=N\[O-] ZINC000102812590 388581428 /nfs/dbraw/zinc/58/14/28/388581428.db2.gz UTXFRNHNEFAKFV-DTQAZKPQSA-N -1 3 244.681 3.129 40 30 BGEBHM [O-]/N=C(\CCc1ccccc1)c1ccccc1 ZINC000102891361 387521650 /nfs/dbraw/zinc/52/16/50/387521650.db2.gz OSKBGHUKNHYYMH-FOCLMDBBSA-N -1 3 225.291 3.498 40 30 BGEBHM CC(C)=CCC[C@H](C)C1=C([O-])C(=O)C(C)=CC1=O ZINC000102962212 188254229 /nfs/dbraw/zinc/25/42/29/188254229.db2.gz JZXORCGMYQZBBQ-JTQLQIEISA-N -1 3 248.322 3.279 40 30 BGEBHM CC(C)=CCC[C@H](C)C1=C([O-])C=C(C)C(=O)C1=O ZINC000102962212 188254227 /nfs/dbraw/zinc/25/42/27/188254227.db2.gz JZXORCGMYQZBBQ-JTQLQIEISA-N -1 3 248.322 3.279 40 30 BGEBHM Cc1ccccc1/N=C\c1cccc([O-])c1 ZINC000103752201 384884876 /nfs/dbraw/zinc/88/48/76/384884876.db2.gz JOUKSLPTDJSQHZ-GDNBJRDFSA-N -1 3 211.264 3.451 40 30 BGEBHM Cc1ccccc1COc1cccc(/C=N\[O-])c1 ZINC000103841271 179286285 /nfs/dbraw/zinc/28/62/85/179286285.db2.gz URBVCDSEAABVKG-YBEGLDIGSA-N -1 3 241.290 3.382 40 30 BGEBHM CCCCCCOc1ccc(/C=N\[O-])cc1 ZINC000103851933 397789315 /nfs/dbraw/zinc/78/93/15/397789315.db2.gz QYDNPDYSYAFFQI-KAMYIIQDSA-N -1 3 221.300 3.454 40 30 BGEBHM O=[N+]([O-])c1ccccc1/N=C\c1ccccc1[O-] ZINC000104076991 384797679 /nfs/dbraw/zinc/79/76/79/384797679.db2.gz CQNTZLDBXMDWHG-ZROIWOOFSA-N -1 3 242.234 3.051 40 30 BGEBHM Nc1ccc2c(c1)/C(=N/[O-])c1cc(Cl)ccc1-2 ZINC000104081851 384797030 /nfs/dbraw/zinc/79/70/30/384797030.db2.gz UMPLPNSTPRVGNE-DTQAZKPQSA-N -1 3 244.681 3.129 40 30 BGEBHM C/C(=N\[O-])c1ccc2nc(C)cc(Cl)c2c1 ZINC000104086095 384796890 /nfs/dbraw/zinc/79/68/90/384796890.db2.gz RZJMNLCALPUALH-OVCLIPMQSA-N -1 3 234.686 3.395 40 30 BGEBHM CN(C)c1ccc(/N=C\c2ccccc2[O-])cc1 ZINC000104088409 384797281 /nfs/dbraw/zinc/79/72/81/384797281.db2.gz RUBPVOQOOZQXET-WJDWOHSUSA-N -1 3 240.306 3.209 40 30 BGEBHM Cc1cccc(/N=C\c2ccccc2[O-])c1 ZINC000104088574 179003319 /nfs/dbraw/zinc/00/33/19/179003319.db2.gz YVRWJZWKCHZBQU-GDNBJRDFSA-N -1 3 211.264 3.451 40 30 BGEBHM CC(=O)c1ccccc1N=Cc1ccccc1[O-] ZINC000104098087 166479740 /nfs/dbraw/zinc/47/97/40/166479740.db2.gz KUYNGCHXTNTNIZ-MHWRWJLKSA-N -1 3 239.274 3.345 40 30 BGEBHM [O-]c1ccc(Cl)cc1/C=N\N=C\c1ccco1 ZINC000104098869 183273603 /nfs/dbraw/zinc/27/36/03/183273603.db2.gz QJWBAXXBVYAQEL-UFSWOOAPSA-N -1 3 248.669 3.092 40 30 BGEBHM Cc1cc(O)ccc1/N=C\c1ccccc1[O-] ZINC000104121168 178199715 /nfs/dbraw/zinc/19/97/15/178199715.db2.gz QOXHFIKFWBOZLP-DHDCSXOGSA-N -1 3 227.263 3.157 40 30 BGEBHM Cc1cc(C)nc(/N=C\c2ccccc2[O-])c1 ZINC000104191816 384810134 /nfs/dbraw/zinc/81/01/34/384810134.db2.gz MVOXRRKXSRYNDU-DHDCSXOGSA-N -1 3 226.279 3.155 40 30 BGEBHM [O-]/N=C(/c1ccccc1)C1CCCCC1 ZINC000104255929 398324074 /nfs/dbraw/zinc/32/40/74/398324074.db2.gz GVDONFUHZNOGQH-YPKPFQOOSA-N -1 3 203.285 3.445 40 30 BGEBHM [O-]/N=C1/CCCc2c3ccccc3ccc21 ZINC000104261398 384819518 /nfs/dbraw/zinc/81/95/18/384819518.db2.gz ZKLJNIPOWCPKDZ-PFONDFGASA-N -1 3 211.264 3.354 40 30 BGEBHM N#CC(C#N)=N[N-]c1cc(Cl)ccc1Cl ZINC000104331465 181026151 /nfs/dbraw/zinc/02/61/51/181026151.db2.gz SPFZHOYQGKCQMU-PFONDFGASA-N -1 3 239.065 3.493 40 30 BGEBHM CCOc1ccc(/N=C(C)/C(C)=N\[O-])cc1 ZINC000104354630 384824041 /nfs/dbraw/zinc/82/40/41/384824041.db2.gz VDNGBNIHCFLYJD-ITAGJCAXSA-N -1 3 220.272 3.028 40 30 BGEBHM CCOc1ccc(/N=C(C)\C(C)=N/[O-])cc1 ZINC000104354634 384823345 /nfs/dbraw/zinc/82/33/45/384823345.db2.gz VDNGBNIHCFLYJD-FOIMCPNXSA-N -1 3 220.272 3.028 40 30 BGEBHM CCOc1ccc(/N=C(C)/C(C)=N/[O-])cc1 ZINC000104354638 384825521 /nfs/dbraw/zinc/82/55/21/384825521.db2.gz VDNGBNIHCFLYJD-UTLPMFLDSA-N -1 3 220.272 3.028 40 30 BGEBHM Cc1cc(/C=N\c2ccccc2[O-])cc(C)c1O ZINC000107934529 368411556 /nfs/dbraw/zinc/41/15/56/368411556.db2.gz KNIMBFBDLYJTPY-SXGWCWSVSA-N -1 3 241.290 3.465 40 30 BGEBHM Cc1ccc(/N=C\c2cccc([O-])c2)cc1 ZINC000108758444 368410524 /nfs/dbraw/zinc/41/05/24/368410524.db2.gz DLXXNMIKXJSBJS-GDNBJRDFSA-N -1 3 211.264 3.451 40 30 BGEBHM Cc1cc(/C=N/c2ccc([O-])cc2)cc(C)c1O ZINC000110484757 368411968 /nfs/dbraw/zinc/41/19/68/368411968.db2.gz AVWNDURQIFNOLV-CXUHLZMHSA-N -1 3 241.290 3.465 40 30 BGEBHM [O-]/N=C(\Cl)c1c[nH]c2cccc(Cl)c12 ZINC000228913354 527588910 /nfs/dbraw/zinc/58/89/10/527588910.db2.gz XLMYAFFGDNTQTN-LCYFTJDESA-N -1 3 229.066 3.196 40 30 BGEBHM [O-]/N=C(\Cl)c1c[nH]c2cc(Cl)ccc12 ZINC000228914161 527589555 /nfs/dbraw/zinc/58/95/55/527589555.db2.gz NWVFUKUVTFUEMC-LCYFTJDESA-N -1 3 229.066 3.196 40 30 BGEBHM [O-]/N=C(\Cl)c1c[nH]c2ccc(Cl)cc12 ZINC000228914511 527590027 /nfs/dbraw/zinc/59/00/27/527590027.db2.gz MBNVYWRUGHGCFP-LCYFTJDESA-N -1 3 229.066 3.196 40 30 BGEBHM [O-]/N=C(\Cl)c1c[nH]c2c1cccc2Cl ZINC000228914861 527589443 /nfs/dbraw/zinc/58/94/43/527589443.db2.gz DPMSBGIQLRWCHU-LCYFTJDESA-N -1 3 229.066 3.196 40 30 BGEBHM [O-]N=C(Cc1ccccc1)c1ccccc1 ZINC000252440514 527643215 /nfs/dbraw/zinc/64/32/15/527643215.db2.gz PWCUVRROUAKTLL-UHFFFAOYSA-N -1 3 211.264 3.108 40 30 BGEBHM [O-]N=Cc1sccc1Oc1ccccc1 ZINC000254287947 527643523 /nfs/dbraw/zinc/64/35/23/527643523.db2.gz ILHMQLOQEDQAAU-UHFFFAOYSA-N -1 3 219.265 3.349 40 30 BGEBHM [O-]c1ccccc1N=CC=Nc1ccccc1O ZINC000254814282 526375901 /nfs/dbraw/zinc/37/59/01/526375901.db2.gz FZKAPSZEPRQQGK-UHFFFAOYSA-N -1 3 240.262 3.203 40 30 BGEBHM Cc1cc(/C=N\c2ccccc2[O-])c(C)n1C ZINC000408767930 134812260 /nfs/dbraw/zinc/81/22/60/134812260.db2.gz AMFVASZBYUBNQU-DHDCSXOGSA-N -1 3 228.295 3.098 40 30 BGEBHM CCOc1c(Cl)cc(/C=N/[O-])cc1Cl ZINC000409044122 385460826 /nfs/dbraw/zinc/46/08/26/385460826.db2.gz AYEAANIIMIQHPA-LFYBBSHMSA-N -1 3 234.082 3.200 40 30 BGEBHM C=CCOc1c(Cl)cc(/C=N/[O-])cc1Cl ZINC000409057085 385463659 /nfs/dbraw/zinc/46/36/59/385463659.db2.gz OWJPQFZRGKXAHQ-AWNIVKPZSA-N -1 3 246.093 3.366 40 30 BGEBHM C=CCc1cc(/C=N/[O-])cc(OC)c1OCCC ZINC000409066264 134818849 /nfs/dbraw/zinc/81/88/49/134818849.db2.gz BFPYCNPOVFCEEA-XNTDXEJSSA-N -1 3 249.310 3.021 40 30 BGEBHM C=CCc1cc(/C=N/[O-])cc(OCC)c1OCC ZINC000409068761 385469352 /nfs/dbraw/zinc/46/93/52/385469352.db2.gz BWOBJVZXECOIEC-XNTDXEJSSA-N -1 3 249.310 3.021 40 30 BGEBHM COc1ccc(/N=C\c2cccc([O-])c2)cc1 ZINC000409200648 385509789 /nfs/dbraw/zinc/50/97/89/385509789.db2.gz IUVHXPKIOFDULF-GDNBJRDFSA-N -1 3 227.263 3.151 40 30 BGEBHM