smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2ccccc2C([O-])=C1c1ccccc1 ZINC000000001925 187244597 /nfs/dbraw/zinc/24/45/97/187244597.db2.gz AAZXOZJBHDWFHY-UHFFFAOYSA-N -1 0 222.243 3.309 50 30 BGEARM O=C([O-])c1ccc(/N=C/c2ccccc2)cc1 ZINC000000056233 342671978 /nfs/dbraw/zinc/67/19/78/342671978.db2.gz MREPJQZHXSDMKL-XNTDXEJSSA-N -1 0 225.247 3.135 50 30 in-vivo BGEARM O=C([O-])c1ccc(/N=C/c2cccs2)cc1 ZINC000000094557 363284641 /nfs/dbraw/zinc/28/46/41/363284641.db2.gz NFKOTVHQEVUACX-MDWZMJQESA-N -1 0 231.276 3.197 50 30 BGEARM Cc1cccc(/N=C/c2cc(Cl)ccc2O)n1 ZINC000000124480 188272219 /nfs/dbraw/zinc/27/22/19/188272219.db2.gz FTVKSZRVSDRVAN-OVCLIPMQSA-N -1 0 246.697 3.500 50 30 BGEARM [O-]/N=C/c1ccc(-c2ccc(F)cc2F)o1 ZINC000000142053 383833684 /nfs/dbraw/zinc/83/36/84/383833684.db2.gz PKVHSVXRAMXKCN-MKMNVTDBSA-N -1 0 223.178 3.033 50 30 BGEARM C/C(COc1ccc(Cl)cc1Cl)=N\[O-] ZINC000000150755 188098912 /nfs/dbraw/zinc/09/89/12/188098912.db2.gz DDTXAQWIBJLJHJ-WUXMJOGZSA-N -1 0 234.082 3.222 50 30 BGEARM [O-]/N=C(\Cl)c1ccc(Cl)cc1Cl ZINC000000166650 383838473 /nfs/dbraw/zinc/83/84/73/383838473.db2.gz GXBVZCSCOBTMHS-XFFZJAGNSA-N -1 0 224.474 3.368 50 30 BGEARM O=[N+]([O-])c1cccc(/C=N/c2ccccc2)c1[O-] ZINC000000240743 342681157 /nfs/dbraw/zinc/68/11/57/342681157.db2.gz INLFWHLZZKENEJ-NTEUORMPSA-N -1 0 242.234 3.051 50 30 BGEARM N#Cc1ccc(Oc2cccc(C(=O)[O-])c2)cc1 ZINC000000281633 188099745 /nfs/dbraw/zinc/09/97/45/188099745.db2.gz AZKSUIJUHZJOKF-UHFFFAOYSA-N -1 0 239.230 3.049 50 30 BGEARM C=C(C)COc1ccc2oc(C)c(C(=O)[O-])c2c1 ZINC000000307717 187922333 /nfs/dbraw/zinc/92/23/33/187922333.db2.gz ZUXSCCJQOVGQMH-UHFFFAOYSA-N -1 0 246.262 3.394 50 30 BGEARM O=C(c1ccc(Cl)cc1)N(O)c1ccccc1 ZINC000000399233 363293453 /nfs/dbraw/zinc/29/34/53/363293453.db2.gz XTXVIRHMOLMTGY-UHFFFAOYSA-N -1 0 247.681 3.376 50 30 BGEARM O=C1c2ccc(O)cc2O/C1=C/c1ccccc1 ZINC000000490757 345967581 /nfs/dbraw/zinc/96/75/81/345967581.db2.gz KDGIFQNPGMXJCY-RIYZIHGNSA-N -1 0 238.242 3.008 50 30 BGEARM O=C([O-])c1cccc(/N=C/c2cccs2)c1 ZINC000000576353 350341572 /nfs/dbraw/zinc/34/15/72/350341572.db2.gz IJPHFFKXZSGFAS-MDWZMJQESA-N -1 0 231.276 3.197 50 30 BGEARM C=CCC(CC=C)(C(=O)[O-])c1ccccc1 ZINC000000615829 188158099 /nfs/dbraw/zinc/15/80/99/188158099.db2.gz MPYFESWSFJLBHO-UHFFFAOYSA-N -1 0 216.280 3.161 50 30 BGEARM CC(C)c1ccc(/C=C/C(=O)CCC(=O)[O-])cc1 ZINC000001382981 167583265 /nfs/dbraw/zinc/58/32/65/167583265.db2.gz OPVLRABYTJJWGV-VMPITWQZSA-N -1 0 246.306 3.257 50 30 BGEARM CCCCCCCCCC[P@@](=O)([O-])O ZINC000001600124 342705202 /nfs/dbraw/zinc/70/52/02/342705202.db2.gz DZQISOJKASMITI-UHFFFAOYSA-N -1 0 222.265 3.305 50 30 in-vivo BGEARM N#CCCCCCCCCCCC(=O)[O-] ZINC000001689825 383922465 /nfs/dbraw/zinc/92/24/65/383922465.db2.gz YKHZGLKQBYTRHO-UHFFFAOYSA-N -1 0 211.305 3.496 50 30 BGEARM CCCCCCCCSCC(=O)[O-] ZINC000001693812 357157607 /nfs/dbraw/zinc/15/76/07/357157607.db2.gz ZAUNEXPULNQGCU-UHFFFAOYSA-N -1 0 204.335 3.165 50 30 BGEARM CCCCCCCCCCS(=O)(=O)[O-] ZINC000001843748 342712943 /nfs/dbraw/zinc/71/29/43/342712943.db2.gz KVGOXGQSTGQXDD-UHFFFAOYSA-N -1 0 222.350 3.015 50 30 in-vivo BGEARM C=CCOc1c(Cl)cc(C(=O)[O-])cc1Cl ZINC000002006684 386657618 /nfs/dbraw/zinc/65/76/18/386657618.db2.gz RXLVKVUKUULKAK-UHFFFAOYSA-N -1 0 247.077 3.256 50 30 BGEARM CCCCCCOc1ccc(C(=O)[O-])cc1C#N ZINC000002022870 359802220 /nfs/dbraw/zinc/80/22/20/359802220.db2.gz DFPHFPFAZFPZDC-UHFFFAOYSA-N -1 0 247.294 3.216 50 30 BGEARM C=CCOc1c(CC)cc(C(=O)[O-])cc1CC ZINC000002029539 388143969 /nfs/dbraw/zinc/14/39/69/388143969.db2.gz ROPIJQGJZIMXLI-UHFFFAOYSA-N -1 0 234.295 3.074 50 30 BGEARM CCCCCCCc1ccc(C(=O)[O-])nc1 ZINC000002106089 342715927 /nfs/dbraw/zinc/71/59/27/342715927.db2.gz RXWKVXFXMNGIIC-UHFFFAOYSA-N -1 0 221.300 3.293 50 30 BGEARM C=CCOc1ccc(/C=C/C(=O)[O-])cc1Cl ZINC000002140858 166423382 /nfs/dbraw/zinc/42/33/82/166423382.db2.gz PZHFDPKXYMUDTR-GQCTYLIASA-N -1 0 238.670 3.003 50 30 BGEARM O=C([O-])c1ccccc1/N=C/c1cccs1 ZINC000002164339 351994803 /nfs/dbraw/zinc/99/48/03/351994803.db2.gz SLCJMCQWOJDDLT-MDWZMJQESA-N -1 0 231.276 3.197 50 30 BGEARM CCCCCCC#Cc1cncc(C(=O)[O-])c1 ZINC000002383418 383961670 /nfs/dbraw/zinc/96/16/70/383961670.db2.gz QCJIZXKMWCHTFZ-UHFFFAOYSA-N -1 0 231.295 3.102 50 30 BGEARM CCCCC1=C([O-])c2ccccc2C(=O)C1=O ZINC000002497009 642399252 /nfs/dbraw/zinc/39/92/52/642399252.db2.gz ZONYJZHBAWFOLS-UHFFFAOYSA-N -1 0 230.263 3.068 50 30 BGEARM CCCCCCCCCCCS(=O)(=O)[O-] ZINC000002515939 342722305 /nfs/dbraw/zinc/72/23/05/342722305.db2.gz SJEYEFOHSMBQIX-UHFFFAOYSA-N -1 0 236.377 3.405 50 30 BGEARM CC(C)=CCC(C#N)(CC=C(C)C)C(=O)[O-] ZINC000002535704 188101307 /nfs/dbraw/zinc/10/13/07/188101307.db2.gz SASKPRUTXWPBDF-UHFFFAOYSA-N -1 0 221.300 3.294 50 30 BGEARM C=CCn1c(=S)[nH]nc1-c1csc(C)c1 ZINC000002569122 344683518 /nfs/dbraw/zinc/68/35/18/344683518.db2.gz XYYGHOHDZSZNEZ-UHFFFAOYSA-N -1 0 237.353 3.164 50 30 BGEARM C=C(Br)CCCCCCC(=O)[O-] ZINC000002579546 345636100 /nfs/dbraw/zinc/63/61/00/345636100.db2.gz ZKJAPQIUBPADOO-UHFFFAOYSA-N -1 0 235.121 3.320 50 30 BGEARM C=C(Cl)CCc1ccccc1C(=O)[O-] ZINC000002579553 187299094 /nfs/dbraw/zinc/29/90/94/187299094.db2.gz OEPNBVSLEVRPON-UHFFFAOYSA-N -1 0 210.660 3.070 50 30 BGEARM C=C(Cl)CCc1cccc(C(=O)[O-])c1 ZINC000002579561 187299282 /nfs/dbraw/zinc/29/92/82/187299282.db2.gz OLJUVUIQGNJNKM-UHFFFAOYSA-N -1 0 210.660 3.070 50 30 BGEARM C=C(Cl)CCc1ccc(C(=O)[O-])cc1 ZINC000002579569 345803233 /nfs/dbraw/zinc/80/32/33/345803233.db2.gz DMPBHAIVFBPSOR-UHFFFAOYSA-N -1 0 210.660 3.070 50 30 BGEARM C=CCSc1ccc(Cl)cc1C(=O)[O-] ZINC000002584163 188159471 /nfs/dbraw/zinc/15/94/71/188159471.db2.gz OFSPNRJNOMMPOM-UHFFFAOYSA-N -1 0 228.700 3.316 50 30 BGEARM N#Cc1ccc(Oc2ccc(C(=O)[O-])cc2)cc1 ZINC000002819980 188455695 /nfs/dbraw/zinc/45/56/95/188455695.db2.gz JBBCZYHRHADVJB-UHFFFAOYSA-N -1 0 239.230 3.049 50 30 BGEARM CCCCCCCC(=O)CCCC(=O)[O-] ZINC000003160730 168647766 /nfs/dbraw/zinc/64/77/66/168647766.db2.gz WTQMFERWXACENH-UHFFFAOYSA-N -1 0 214.305 3.171 50 30 BGEARM C=CCCCOc1ccc(/C=C/C(=O)[O-])cc1 ZINC000003223703 166243088 /nfs/dbraw/zinc/24/30/88/166243088.db2.gz PNDPWVRHDQYDJM-JXMROGBWSA-N -1 0 232.279 3.129 50 30 BGEARM C=CCNc1c(Cl)cc(Cl)cc1C(=O)[O-] ZINC000003308359 388371749 /nfs/dbraw/zinc/37/17/49/388371749.db2.gz MOIBUMRYDCOZOM-UHFFFAOYSA-N -1 0 246.093 3.290 50 30 BGEARM CC(C)=CCC1=C([O-])c2ccccc2C(=O)C1=O ZINC000003873071 188275815 /nfs/dbraw/zinc/27/58/15/188275815.db2.gz CIEYTVIYYGTCCI-UHFFFAOYSA-N -1 0 242.274 3.234 50 30 biogenic,in-vitro BGEARM O=C(/C=C/c1ccc(F)cc1)c1ccccc1[O-] ZINC000003897184 181836859 /nfs/dbraw/zinc/83/68/59/181836859.db2.gz BGVXUADKPAJQBF-JXMROGBWSA-N -1 0 242.249 3.427 50 30 BGEARM O=C(/C=C\c1ccccc1)c1ccccc1[O-] ZINC000003965593 384035331 /nfs/dbraw/zinc/03/53/31/384035331.db2.gz AETKQQBRKSELEL-KHPPLWFESA-N -1 0 224.259 3.288 50 30 BGEARM CCCCCC1=C([O-])c2ccccc2C(=O)C1=O ZINC000003984167 188096663 /nfs/dbraw/zinc/09/66/63/188096663.db2.gz FCWFBFYSMWWNCB-UHFFFAOYSA-N -1 0 244.290 3.458 50 30 BGEARM O=C(/C=C/c1cccs1)c1ccccc1[O-] ZINC000004280784 388577456 /nfs/dbraw/zinc/57/74/56/388577456.db2.gz KROMWFWQAIFUPA-BQYQJAHWSA-N -1 0 230.288 3.350 50 30 BGEARM O=C([O-])c1ccccc1N=NC1CCCCC1 ZINC000004350869 182582294 /nfs/dbraw/zinc/58/22/94/182582294.db2.gz WPTNECWJEHGCKG-UHFFFAOYSA-N -1 0 232.283 3.117 50 30 BGEARM Cc1cc(C)c(O)c(C(=O)/C=C/c2ccco2)c1 ZINC000004368337 384335739 /nfs/dbraw/zinc/33/57/39/384335739.db2.gz NMIMRZKHNIPZBT-AATRIKPKSA-N -1 0 242.274 3.498 50 30 BGEARM CC[C@@H](C)CC1=C([O-])c2ccccc2C(=O)C1=O ZINC000004552428 342749104 /nfs/dbraw/zinc/74/91/04/342749104.db2.gz OXYHMCFJQKEOSE-SECBINFHSA-N -1 0 244.290 3.314 50 30 BGEARM O=C(/C=C/c1cccc(F)c1)c1ccccc1[O-] ZINC000004582892 181840051 /nfs/dbraw/zinc/84/00/51/181840051.db2.gz YIYXRAZENVLXMP-CMDGGOBGSA-N -1 0 242.249 3.427 50 30 BGEARM O=[N+]([O-])c1ccc(/N=C/c2cccs2)c([O-])c1 ZINC000004656929 342750061 /nfs/dbraw/zinc/75/00/61/342750061.db2.gz MJZZUCCBFDGKIY-KPKJPENVSA-N -1 0 248.263 3.113 50 30 BGEARM [O-]/N=C(/c1ccco1)c1ccc(Cl)cc1 ZINC000004783185 384079578 /nfs/dbraw/zinc/07/95/78/384079578.db2.gz RCXDTBNVQYEHKQ-ACCUITESSA-N -1 0 221.643 3.160 50 30 BGEARM O=C(/C=C/c1cccs1)c1cc(F)ccc1[O-] ZINC000004865541 384179016 /nfs/dbraw/zinc/17/90/16/384179016.db2.gz VIZDSJZHPSTEAA-GQCTYLIASA-N -1 0 248.278 3.489 50 30 BGEARM O=C(/C=C/c1ccccc1F)c1ccccc1[O-] ZINC000004888354 384189659 /nfs/dbraw/zinc/18/96/59/384189659.db2.gz CTLIGLJKORYDHV-MDZDMXLPSA-N -1 0 242.249 3.427 50 30 BGEARM O/N=C(\CCc1ccccc1)C1(O)CCCCC1 ZINC000004957534 384090930 /nfs/dbraw/zinc/09/09/30/384090930.db2.gz TVHJIXPWADGYMQ-JQIJEIRASA-N -1 0 247.338 3.145 50 30 BGEARM Cc1c(C#N)c(-c2ccccc2)sc1C(=O)[O-] ZINC000004973913 344875000 /nfs/dbraw/zinc/87/50/00/344875000.db2.gz LRBQKMGWNMIDBD-UHFFFAOYSA-N -1 0 243.287 3.293 50 30 BGEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccccc2)c1 ZINC000005004321 342756248 /nfs/dbraw/zinc/75/62/48/342756248.db2.gz YGHDLAGZWXIPNK-NTEUORMPSA-N -1 0 242.234 3.051 50 30 BGEARM C=CCn1c(=S)[nH]nc1-c1ccc(C)cc1 ZINC000005061343 386795480 /nfs/dbraw/zinc/79/54/80/386795480.db2.gz ZHSGDTYCPUCKAU-UHFFFAOYSA-N -1 0 231.324 3.102 50 30 BGEARM C=CCONC(=O)Nc1cccc2ccccc21 ZINC000005171921 386803117 /nfs/dbraw/zinc/80/31/17/386803117.db2.gz VJNKJTIWVLIFGK-UHFFFAOYSA-N -1 0 242.278 3.079 50 30 BGEARM C/C(=N\[O-])c1cc(-c2ccc(Cl)cc2)no1 ZINC000005480216 190975338 /nfs/dbraw/zinc/97/53/38/190975338.db2.gz VUXOFBLFFAHKOX-NTUHNPAUSA-N -1 0 236.658 3.193 50 30 BGEARM C=C(C)c1cc2cc(/C=C/C(=O)[O-])c(O)cc2o1 ZINC000005495201 386811097 /nfs/dbraw/zinc/81/10/97/386811097.db2.gz RGHYPRFJZFTGSD-ONEGZZNKSA-N -1 0 244.246 3.269 50 30 BGEARM O=C([O-])c1ccc(/N=C/c2ccc(F)cc2)cc1 ZINC000005513145 348924271 /nfs/dbraw/zinc/92/42/71/348924271.db2.gz IPHVTWWSNJABIK-CXUHLZMHSA-N -1 0 243.237 3.275 50 30 BGEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/C1CC1 ZINC000006508360 188102748 /nfs/dbraw/zinc/10/27/48/188102748.db2.gz OPBQUDMOLNAFGH-WLRTZDKTSA-N -1 0 230.094 3.280 50 30 BGEARM CCOc1ccc2[n-]c(=S)c(C#N)cc2c1 ZINC000006533546 342779137 /nfs/dbraw/zinc/77/91/37/342779137.db2.gz HQDPJMSNEPREOL-UHFFFAOYSA-N -1 0 230.292 3.168 50 30 BGEARM CCCCCCSc1s[n-]c(=O)c1C#N ZINC000006721013 541440168 /nfs/dbraw/zinc/44/01/68/541440168.db2.gz PFOHAZSDFGXKJU-UHFFFAOYSA-N -1 0 242.369 3.393 50 30 BGEARM [O-]/N=C/c1ccccc1OCc1cccc(F)c1 ZINC000006926834 387872642 /nfs/dbraw/zinc/87/26/42/387872642.db2.gz JFUPGXYZUNXGHZ-CXUHLZMHSA-N -1 0 245.253 3.213 50 30 BGEARM [O-]/N=C/c1ccccc1Oc1ccccc1 ZINC000008649072 398329198 /nfs/dbraw/zinc/32/91/98/398329198.db2.gz IIQBJMKPYCLIAD-GXDHUFHOSA-N -1 0 213.236 3.287 50 30 BGEARM C=C(C)C(=O)Nc1cc(Cl)c([O-])c(Cl)c1 ZINC000009190505 188225355 /nfs/dbraw/zinc/22/53/55/188225355.db2.gz QJMWYWNJNGKFPG-UHFFFAOYSA-N -1 0 246.093 3.214 50 30 BGEARM CCCCCOc1ccc(/C=N/O)cc1OC ZINC000011885568 342844100 /nfs/dbraw/zinc/84/41/00/342844100.db2.gz NPIYEUGVMDFDGE-GXDHUFHOSA-N -1 0 237.299 3.072 50 30 BGEARM [O-]/N=C(\Cl)c1ccccc1C(F)(F)F ZINC000012336679 384309569 /nfs/dbraw/zinc/30/95/69/384309569.db2.gz QKICFEIYQLMRAK-QPEQYQDCSA-N -1 0 223.581 3.080 50 30 BGEARM O=C(/C=C/c1ccccc1)c1ccccc1[O-] ZINC000012359992 384313763 /nfs/dbraw/zinc/31/37/63/384313763.db2.gz AETKQQBRKSELEL-ZHACJKMWSA-N -1 0 224.259 3.288 50 30 biogenic,in-vivo BGEARM COc1ccc(Oc2ccccc2/C=N/[O-])cc1 ZINC000013113916 175173587 /nfs/dbraw/zinc/17/35/87/175173587.db2.gz VQIZBHKIVMCESZ-XNTDXEJSSA-N -1 0 243.262 3.296 50 30 BGEARM C/C(=N\O)c1ccc(Cl)cc1Cl ZINC000013140240 187250224 /nfs/dbraw/zinc/25/02/24/187250224.db2.gz SIHFUCIFLOLJFU-VZUCSPMQSA-N -1 0 204.056 3.192 50 30 BGEARM Cc1cccc(/N=C/c2ccc(O)cc2O)c1 ZINC000013896793 384378943 /nfs/dbraw/zinc/37/89/43/384378943.db2.gz JUSGRBCSKJEDNF-OQLLNIDSSA-N -1 0 227.263 3.157 50 30 BGEARM N#Cc1ccc(-c2ccc3ccccc3c2)[n-]c1=O ZINC000016545882 181095053 /nfs/dbraw/zinc/09/50/53/181095053.db2.gz XNVHLMDZQHCXHH-UHFFFAOYSA-N -1 0 246.269 3.067 50 30 BGEARM C=CCn1c(CCCCCC)n[nH]c1=S ZINC000016970938 355889245 /nfs/dbraw/zinc/88/92/45/355889245.db2.gz BJIMNQLYTVYDEF-UHFFFAOYSA-N -1 0 225.361 3.249 50 30 BGEARM O=[N+]([O-])c1cccc(/N=C/c2ccccc2O)c1 ZINC000016980542 355883568 /nfs/dbraw/zinc/88/35/68/355883568.db2.gz LEPWMCBGSMIEGT-NTEUORMPSA-N -1 0 242.234 3.051 50 30 BGEARM Oc1ccccc1/C=N/c1ccccc1[S-] ZINC000017020798 183300095 /nfs/dbraw/zinc/30/00/95/183300095.db2.gz RCDKQPLQNRHCGH-NTEUORMPSA-N -1 0 229.304 3.432 50 30 BGEARM O=[N+]([O-])c1ccc([O-])c(/N=C/c2ccccc2)c1 ZINC000017424954 342924834 /nfs/dbraw/zinc/92/48/34/342924834.db2.gz NNTURZUKNVOWBH-NTEUORMPSA-N -1 0 242.234 3.051 50 30 BGEARM N#Cc1ccccc1Oc1ccccc1C(=O)[O-] ZINC000020080603 181149911 /nfs/dbraw/zinc/14/99/11/181149911.db2.gz PEMGBOGQMDUJPS-UHFFFAOYSA-N -1 0 239.230 3.049 50 30 BGEARM O=C([O-])c1ccccc1N=C1CCCCC1 ZINC000020247238 356368729 /nfs/dbraw/zinc/36/87/29/356368729.db2.gz WBBFFYZFRHFDIR-UHFFFAOYSA-N -1 0 217.268 3.421 50 30 BGEARM O=[N+]([O-])c1cccc(/N=C/c2ccccc2)c1[O-] ZINC000025560364 343091977 /nfs/dbraw/zinc/09/19/77/343091977.db2.gz IUTIFKOAABGTKN-NTEUORMPSA-N -1 0 242.234 3.051 50 30 BGEARM C[C@@H](C(=O)[O-])c1ccc(/C=C2\CCCC2=O)cc1 ZINC000026269283 356992598 /nfs/dbraw/zinc/99/25/98/356992598.db2.gz LQCIKPYFWJPEDQ-QQMDNXKGSA-N -1 0 244.290 3.011 50 30 BGEARM C[C@H](C(=O)[O-])c1ccc(/C=C2\CCCC2=O)cc1 ZINC000026269289 356992267 /nfs/dbraw/zinc/99/22/67/356992267.db2.gz LQCIKPYFWJPEDQ-YWEFTTLKSA-N -1 0 244.290 3.011 50 30 BGEARM O=C(/C=C\c1ccc(F)cc1)c1ccccc1[O-] ZINC000033376612 384512092 /nfs/dbraw/zinc/51/20/92/384512092.db2.gz BGVXUADKPAJQBF-YFHOEESVSA-N -1 0 242.249 3.427 50 30 BGEARM C=CCCCOc1ccc(/C=C\C(=O)[O-])cc1 ZINC000035254137 166243725 /nfs/dbraw/zinc/24/37/25/166243725.db2.gz PNDPWVRHDQYDJM-YFHOEESVSA-N -1 0 232.279 3.129 50 30 BGEARM O=[N+]([O-])c1ccc([O-])c(/N=C/c2cccs2)c1 ZINC000035982159 343306057 /nfs/dbraw/zinc/30/60/57/343306057.db2.gz IPNVDKTUXAJUPO-KPKJPENVSA-N -1 0 248.263 3.113 50 30 BGEARM O=C(/C=C/c1ccco1)c1cccc(F)c1[O-] ZINC000036719687 383907886 /nfs/dbraw/zinc/90/78/86/383907886.db2.gz ZELQJLFDCYJKNZ-VOTSOKGWSA-N -1 0 232.210 3.020 50 30 BGEARM O=C(/C=C/c1cccs1)c1ccc([O-])c(F)c1 ZINC000036719688 383906256 /nfs/dbraw/zinc/90/62/56/383906256.db2.gz QOPDYAJVWHADGZ-GQCTYLIASA-N -1 0 248.278 3.489 50 30 BGEARM N#Cc1ccc(Nc2cccc(C(=O)[O-])c2)cc1 ZINC000037453592 364041028 /nfs/dbraw/zinc/04/10/28/364041028.db2.gz LLUKARNPQUWMMB-UHFFFAOYSA-N -1 0 238.246 3.000 50 30 BGEARM N#Cc1cccc(-c2ccc(F)c(C(=O)[O-])c2)c1 ZINC000038068153 200654106 /nfs/dbraw/zinc/65/41/06/200654106.db2.gz YQWQJXPYAWCOFJ-UHFFFAOYSA-N -1 0 241.221 3.063 50 30 BGEARM [O-]/N=C(\Cl)c1ccc(C(F)(F)F)cc1 ZINC000038236437 384079235 /nfs/dbraw/zinc/07/92/35/384079235.db2.gz YALQVNZAQRGNQE-QPEQYQDCSA-N -1 0 223.581 3.080 50 30 BGEARM O=C1c2ccc(O)cc2OC1=C1CCCCC1 ZINC000040162801 343397297 /nfs/dbraw/zinc/39/72/97/343397297.db2.gz AORXDXVOXDLFST-UHFFFAOYSA-N -1 0 230.263 3.186 50 30 BGEARM N#Cc1cccc(-c2ccc(C(=O)[O-])cc2F)c1 ZINC000043578254 343192542 /nfs/dbraw/zinc/19/25/42/343192542.db2.gz XEHSASRBHSRGRM-UHFFFAOYSA-N -1 0 241.221 3.063 50 30 BGEARM N#CCCC12CC=CCC1(C(=O)[O-])CC=CC2 ZINC000045028074 188043624 /nfs/dbraw/zinc/04/36/24/188043624.db2.gz CONRNYKYLPJWSF-UHFFFAOYSA-N -1 0 231.295 3.048 50 30 BGEARM CC1CCC(/N=C/c2ccccc2O)CC1 ZINC000051315033 168147907 /nfs/dbraw/zinc/14/79/07/168147907.db2.gz XSYXDYAKXJZNON-XNTDXEJSSA-N -1 0 217.312 3.390 50 30 BGEARM CCCCCCCCC(=O)CCC(=O)[O-] ZINC000059545336 188183900 /nfs/dbraw/zinc/18/39/00/188183900.db2.gz HJMCWLADNPBBMN-UHFFFAOYSA-N -1 0 214.305 3.171 50 30 BGEARM N#Cc1cccc(-c2cc(C(=O)[O-])ccc2F)c1 ZINC000065349639 385105532 /nfs/dbraw/zinc/10/55/32/385105532.db2.gz SHAXFUGKVKKRTB-UHFFFAOYSA-N -1 0 241.221 3.063 50 30 BGEARM N#Cc1cccc(-c2cc(F)cc(C(=O)[O-])c2)c1 ZINC000065349640 385106256 /nfs/dbraw/zinc/10/62/56/385106256.db2.gz YXWQABILRUAOGS-UHFFFAOYSA-N -1 0 241.221 3.063 50 30 BGEARM Cc1cc(C(=O)[O-])ccc1-c1ccc(C#N)cc1 ZINC000065349653 388675924 /nfs/dbraw/zinc/67/59/24/388675924.db2.gz VTBUPMFVBWRALW-UHFFFAOYSA-N -1 0 237.258 3.232 50 30 BGEARM N#Cc1ccc(-c2ccc(C(=O)[O-])c(F)c2)cc1 ZINC000065349664 181094945 /nfs/dbraw/zinc/09/49/45/181094945.db2.gz INJWSOQZWSRXQV-UHFFFAOYSA-N -1 0 241.221 3.063 50 30 BGEARM N#Cc1ccc(-c2ccc(F)c(C(=O)[O-])c2)cc1 ZINC000065349665 181095117 /nfs/dbraw/zinc/09/51/17/181095117.db2.gz HCQQUNUBYJYRTL-UHFFFAOYSA-N -1 0 241.221 3.063 50 30 BGEARM CC/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000071773139 384177234 /nfs/dbraw/zinc/17/72/34/384177234.db2.gz YIZVCOHOECJUEO-LFYBBSHMSA-N -1 0 218.083 3.138 50 30 BGEARM CCCCCCNC=CC(=O)c1ccccc1[O-] ZINC000071774009 384178206 /nfs/dbraw/zinc/17/82/06/384178206.db2.gz IHRGTPHSGSLYCQ-ZRDIBKRKSA-N -1 0 247.338 3.259 50 30 BGEARM N#CCC[C@]12CC=CC[C@@]1(C(=O)[O-])CCCC2 ZINC000071785951 387287515 /nfs/dbraw/zinc/28/75/15/387287515.db2.gz SZQJVFGIMBUNHF-KGLIPLIRSA-N -1 0 233.311 3.272 50 30 BGEARM N#Cc1ccc(-c2ccc(C(=O)[O-])cc2)cc1F ZINC000071787937 181095036 /nfs/dbraw/zinc/09/50/36/181095036.db2.gz SVQNQAOEJZCAKW-UHFFFAOYSA-N -1 0 241.221 3.063 50 30 BGEARM N#Cc1ccccc1-c1cc(F)cc(C(=O)[O-])c1 ZINC000074937788 181144256 /nfs/dbraw/zinc/14/42/56/181144256.db2.gz YODBSTTVOCZOPQ-UHFFFAOYSA-N -1 0 241.221 3.063 50 30 BGEARM N#Cc1ccccc1-c1ccc(F)c(C(=O)[O-])c1 ZINC000074937789 181144247 /nfs/dbraw/zinc/14/42/47/181144247.db2.gz ALXMYYDZKCKBFA-UHFFFAOYSA-N -1 0 241.221 3.063 50 30 BGEARM CC(C)=CCC1=C([O-])c2ccccc2C(=O)C1=O ZINC000078934733 259336034 /nfs/dbraw/zinc/33/60/34/259336034.db2.gz CWPGNVFCJOPXFB-UHFFFAOYSA-N -1 0 242.274 3.077 50 30 in-vitro BGEARM [O-]/N=C(\Cl)c1cc(Cl)cc(Cl)c1 ZINC000088613736 383918648 /nfs/dbraw/zinc/91/86/48/383918648.db2.gz MISZEFQJRDIUPL-XFFZJAGNSA-N -1 0 224.474 3.368 50 30 BGEARM N#C[C@H](CC(=O)[O-])c1c(Cl)cccc1Cl ZINC000095082361 181064116 /nfs/dbraw/zinc/06/41/16/181064116.db2.gz IRWHUIXGTIEHQD-LURJTMIESA-N -1 0 244.077 3.075 50 30 BGEARM N#C[C@@H](CC(=O)[O-])c1c(Cl)cccc1Cl ZINC000095082362 181054671 /nfs/dbraw/zinc/05/46/71/181054671.db2.gz IRWHUIXGTIEHQD-ZCFIWIBFSA-N -1 0 244.077 3.075 50 30 BGEARM N#Cc1ccc(-c2cccc(C(=O)[O-])c2)cc1F ZINC000095495647 181095281 /nfs/dbraw/zinc/09/52/81/181095281.db2.gz UZYLWBSKSGNMBE-UHFFFAOYSA-N -1 0 241.221 3.063 50 30 BGEARM CC[C@H](C)CC1=C([O-])c2ccccc2C(=O)C1=O ZINC000095857884 171263542 /nfs/dbraw/zinc/26/35/42/171263542.db2.gz OXYHMCFJQKEOSE-VIFPVBQESA-N -1 0 244.290 3.314 50 30 BGEARM C=CCOc1ccc(/C=C\C(=O)[O-])cc1Cl ZINC000097406787 166423333 /nfs/dbraw/zinc/42/33/33/166423333.db2.gz PZHFDPKXYMUDTR-XQRVVYSFSA-N -1 0 238.670 3.003 50 30 BGEARM [O-]/N=C(\Cl)c1c(Cl)cccc1Cl ZINC000100022021 384610590 /nfs/dbraw/zinc/61/05/90/384610590.db2.gz LXWQVTNZUIURFE-XFFZJAGNSA-N -1 0 224.474 3.368 50 30 BGEARM O=C(C=C([O-])c1ccccc1)c1ccccc1 ZINC000100030326 384610215 /nfs/dbraw/zinc/61/02/15/384610215.db2.gz RZCYUOWKJNUVBF-KAMYIIQDSA-N -1 0 224.259 3.468 50 30 BGEARM [O-]/N=C/c1ccccc1Oc1ccc(F)cc1 ZINC000100125178 384619021 /nfs/dbraw/zinc/61/90/21/384619021.db2.gz QWFPFUYGALRYMA-OQLLNIDSSA-N -1 0 231.226 3.426 50 30 BGEARM [O-]/N=C(\Cl)c1ccc(Cl)c(Cl)c1 ZINC000100237387 384625507 /nfs/dbraw/zinc/62/55/07/384625507.db2.gz MXDNXOIXXBQUEZ-XFFZJAGNSA-N -1 0 224.474 3.368 50 30 BGEARM Cc1ccc(C(=O)C=C([O-])C(F)(F)F)cc1 ZINC000100244387 178368658 /nfs/dbraw/zinc/36/86/58/178368658.db2.gz SLHAPDLXLHGRKY-UXBLZVDNSA-N -1 0 230.185 3.182 50 30 BGEARM [O-]c1c(Cl)cc(Cl)cc1/C=N\C1CC1 ZINC000100354360 398334839 /nfs/dbraw/zinc/33/48/39/398334839.db2.gz OPBQUDMOLNAFGH-ACAGNQJTSA-N -1 0 230.094 3.280 50 30 BGEARM O=C(C=C([O-])C(F)(F)F)c1ccc(F)cc1 ZINC000100428826 384640210 /nfs/dbraw/zinc/64/02/10/384640210.db2.gz PMGOJTZMSSVFQR-UITAMQMPSA-N -1 0 234.148 3.013 50 30 BGEARM [O-]/N=C(/Cl)c1ccccc1C(F)(F)F ZINC000100469233 490104229 /nfs/dbraw/zinc/10/42/29/490104229.db2.gz QKICFEIYQLMRAK-NTUHNPAUSA-N -1 0 223.581 3.080 50 30 BGEARM Cc1ccc(C(=O)C=C([O-])C(F)(F)F)cc1 ZINC000100487356 178369515 /nfs/dbraw/zinc/36/95/15/178369515.db2.gz SLHAPDLXLHGRKY-POHAHGRESA-N -1 0 230.185 3.182 50 30 BGEARM Cc1ccccc1C(=O)C=C([O-])C(F)(F)F ZINC000100489670 384644772 /nfs/dbraw/zinc/64/47/72/384644772.db2.gz INKOLQUPGYWWKW-UXBLZVDNSA-N -1 0 230.185 3.182 50 30 BGEARM Cc1ccc(C([O-])=CC(=O)C(F)(F)F)s1 ZINC000100496898 178368893 /nfs/dbraw/zinc/36/88/93/178368893.db2.gz QVLKWIBADRVARB-XBXARRHUSA-N -1 0 236.214 3.243 50 30 BGEARM O=C(C=C([O-])c1ccccc1)c1ccccc1 ZINC000100744522 383987941 /nfs/dbraw/zinc/98/79/41/383987941.db2.gz RZCYUOWKJNUVBF-SDNWHVSQSA-N -1 0 224.259 3.468 50 30 BGEARM [O-]/N=C/c1ccccc1OCc1ccccc1F ZINC000100895094 384658392 /nfs/dbraw/zinc/65/83/92/384658392.db2.gz NVNWFMDMGZSJLR-CXUHLZMHSA-N -1 0 245.253 3.213 50 30 BGEARM C/C(=N\O)c1sc2nc3ccccc3n2c1C ZINC000100919592 188150104 /nfs/dbraw/zinc/15/01/04/188150104.db2.gz OPFFSJMMXHXUNI-VGOFMYFVSA-N -1 0 245.307 3.056 50 30 BGEARM Cc1ccc(C([O-])=CC(=O)C(F)(F)F)s1 ZINC000101372122 178368492 /nfs/dbraw/zinc/36/84/92/178368492.db2.gz QVLKWIBADRVARB-YWEYNIOJSA-N -1 0 236.214 3.243 50 30 BGEARM O=C([O-])c1ccc(/C=N/c2ccccc2)cc1 ZINC000102578268 410844991 /nfs/dbraw/zinc/84/49/91/410844991.db2.gz PTSBUCSBCBAJDI-XNTDXEJSSA-N -1 0 225.247 3.135 50 30 BGEARM [O-]/N=C(\c1ccco1)c1ccc(Cl)cc1 ZINC000102676964 384723568 /nfs/dbraw/zinc/72/35/68/384723568.db2.gz RCXDTBNVQYEHKQ-QBFSEMIESA-N -1 0 221.643 3.160 50 30 BGEARM O=C(/C=C\c1cccs1)c1ccc([O-])c(F)c1 ZINC000169619596 397813280 /nfs/dbraw/zinc/81/32/80/397813280.db2.gz QOPDYAJVWHADGZ-XQRVVYSFSA-N -1 0 248.278 3.489 50 30 BGEARM O=C(/C=C\c1ccco1)c1cccc(F)c1[O-] ZINC000169619602 385414947 /nfs/dbraw/zinc/41/49/47/385414947.db2.gz ZELQJLFDCYJKNZ-SREVYHEPSA-N -1 0 232.210 3.020 50 30 BGEARM O=[N+]([O-])c1ccc(N=Cc2cccs2)c([O-])c1 ZINC000252461436 363277109 /nfs/dbraw/zinc/27/71/09/363277109.db2.gz MJZZUCCBFDGKIY-UHFFFAOYSA-N -1 0 248.263 3.113 50 30 BGEARM CC(N=Nc1ccc(C(=O)[O-])cc1)C(C)(C)C ZINC000252527903 518464768 /nfs/dbraw/zinc/46/47/68/518464768.db2.gz DPXODFNNJOCVPS-NTEUORMPSA-N -1 0 234.299 3.219 50 30 BGEARM O=[N+]([O-])c1cccc(C=Nc2ccccc2)c1[O-] ZINC000252611771 364053770 /nfs/dbraw/zinc/05/37/70/364053770.db2.gz INLFWHLZZKENEJ-UHFFFAOYSA-N -1 0 242.234 3.051 50 30 BGEARM [O-]N=C(c1ccc(OC(F)(F)F)cc1)C1CC1 ZINC000252631853 364506223 /nfs/dbraw/zinc/50/62/23/364506223.db2.gz VNHJMROYIWXWCA-UHFFFAOYSA-N -1 0 245.200 3.174 50 30 BGEARM O=[N+]([O-])c1ccc([O-])c(C=Nc2ccccc2)c1 ZINC000254482870 350941383 /nfs/dbraw/zinc/94/13/83/350941383.db2.gz YGHDLAGZWXIPNK-UHFFFAOYSA-N -1 0 242.234 3.051 50 30 BGEARM O=[N+]([O-])c1cc(C=Nc2ccccc2)ccc1[O-] ZINC000257346657 527329852 /nfs/dbraw/zinc/32/98/52/527329852.db2.gz YILSMUQWQWNQDW-UHFFFAOYSA-N -1 0 242.234 3.051 50 30 BGEARM [O-]N=C(Cl)c1ccc(C(F)(F)F)cc1 ZINC000257354481 527643825 /nfs/dbraw/zinc/64/38/25/527643825.db2.gz YALQVNZAQRGNQE-UHFFFAOYSA-N -1 0 223.581 3.080 50 30 BGEARM N#Cc1sccc1-c1ccsc1C(=O)[O-] ZINC000725246207 538004114 /nfs/dbraw/zinc/00/41/14/538004114.db2.gz RQUCXVRAXRTMGX-UHFFFAOYSA-N -1 0 235.289 3.046 50 30 BGEARM