smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1c(=O)[n-]ccc1-c1ccc(Cl)cc1 ZINC000004024327 181072122 /nfs/dbraw/zinc/07/21/22/181072122.db2.gz GKRJTJFDIJVNED-UHFFFAOYSA-N -1 1 230.654 2.567 50 30 BFEAMM C=CCn1c(COc2ccccc2)n[n-]c1=S ZINC000000173320 355891537 /nfs/dbraw/zinc/89/15/37/355891537.db2.gz NIAYRNAJFNFAIP-UHFFFAOYSA-N -1 1 247.323 2.706 50 30 BFEAMM C=CCn1c(=S)[n-]nc1-c1ccccc1 ZINC000018249651 356478605 /nfs/dbraw/zinc/47/86/05/356478605.db2.gz ZLSZMYUZPQLFCY-UHFFFAOYSA-N -1 1 217.297 2.794 50 30 BFEAMM CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(=O)[n-]1 ZINC000004023716 372119508 /nfs/dbraw/zinc/11/95/08/372119508.db2.gz QVFWPGJSZRZLAM-UHFFFAOYSA-N -1 1 244.216 2.975 50 30 BFEAMM N#Cc1cccc2c1-c1ccccc1/C2=N\[O-] ZINC000100479196 384643372 /nfs/dbraw/zinc/64/33/72/384643372.db2.gz IWWISSBCSVMCGM-JQIJEIRASA-N -1 1 220.231 2.765 50 30 BFEAMM CC(C)c1ccc(C(=O)C=C(O)C(=O)[O-])cc1 ZINC000100487270 384856024 /nfs/dbraw/zinc/85/60/24/384856024.db2.gz UEYHNQAXISOQJF-GHXNOFRVSA-N -1 1 234.251 2.519 50 30 BFEAMM CCn1cc(/C=C\C(=O)c2ccc([O-])cc2)cn1 ZINC000006490292 172149825 /nfs/dbraw/zinc/14/98/25/172149825.db2.gz BABRCLGPCUWNRA-BAQGIRSFSA-N -1 1 242.278 2.505 50 30 BFEAMM CC(C)(C)C1=CC(=O)C(C(C)(C)C)=C([O-])C1=O ZINC000004786286 342752124 /nfs/dbraw/zinc/75/21/24/342752124.db2.gz OIBNNHWXRCJHCI-UHFFFAOYSA-N -1 1 236.311 2.969 50 30 BFEAMM C=CCn1c(CCc2ccccc2)n[n-]c1=S ZINC000002522267 344675459 /nfs/dbraw/zinc/67/54/59/344675459.db2.gz SUVDKGDAFNEOAN-UHFFFAOYSA-N -1 1 245.351 2.912 50 30 BFEAMM COc1cccc(C([O-])=CC(=O)C(F)(F)F)c1 ZINC000100244391 187301123 /nfs/dbraw/zinc/30/11/23/187301123.db2.gz YBNNPZXUQRORMU-UXBLZVDNSA-N -1 1 246.184 2.882 50 30 BFEAMM C=CCSc1nc(C)c(CCCC)c(=O)[n-]1 ZINC000008767753 188337205 /nfs/dbraw/zinc/33/72/05/188337205.db2.gz FUEPHCALQKUQJU-UHFFFAOYSA-N -1 1 238.356 2.699 50 30 BFEAMM COC=CC(=O)CC(=O)C(C)(C)C(F)(F)F ZINC000101928758 356658274 /nfs/dbraw/zinc/65/82/74/356658274.db2.gz MUCCCUFWFHLCOP-LMJRQTCTSA-N -1 1 238.205 2.746 50 30 BFEAMM [O-]/N=C(C(=N\O)/c1ccccc1)\c1ccccc1 ZINC000100012872 384608819 /nfs/dbraw/zinc/60/88/19/384608819.db2.gz JJZONEUCDUQVGR-VCFJNTAESA-N -1 1 240.262 2.743 50 30 BFEAMM C=CCn1c(=S)[n-]nc1-c1ccc(OC)cc1 ZINC000000548811 386609832 /nfs/dbraw/zinc/60/98/32/386609832.db2.gz MVQQXNAKPPUALI-UHFFFAOYSA-N -1 1 247.323 2.802 50 30 BFEAMM O=C(/C=C/c1ccncc1)c1ccc([O-])cc1 ZINC000009379491 388432183 /nfs/dbraw/zinc/43/21/83/388432183.db2.gz BNQUTIKQLLGYQB-LZCJLJQNSA-N -1 1 225.247 2.683 50 30 BFEAMM [O-]/N=C/Cc1ncc(C(F)(F)F)cc1Cl ZINC000004073424 388574975 /nfs/dbraw/zinc/57/49/75/388574975.db2.gz USRXSEDHAOOWSF-JLZUIIAYSA-N -1 1 238.596 2.756 50 30 BFEAMM CCC(C)(C)[C@H]1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC000043404453 168305070 /nfs/dbraw/zinc/30/50/70/168305070.db2.gz FWVFHRCRZXSAJN-LBPRGKRZSA-N -1 1 244.338 2.788 50 30 BFEAMM Cc1ccc(-c2ccc(/C=N/[O-])o2)cc1[N+](=O)[O-] ZINC000096486184 178323223 /nfs/dbraw/zinc/32/32/23/178323223.db2.gz FGXBDJBVDWGMTN-NTUHNPAUSA-N -1 1 246.222 2.971 50 30 BFEAMM CC(C)CC1=C([O-])C(=O)c2ccccc2C1=O ZINC000000402470 342686838 /nfs/dbraw/zinc/68/68/38/342686838.db2.gz UASBUFXONXNWEH-UHFFFAOYSA-N -1 1 230.263 2.924 50 30 BFEAMM N#Cc1cccc(NC(=O)c2ccccc2[O-])c1 ZINC000011371524 344260278 /nfs/dbraw/zinc/26/02/78/344260278.db2.gz CRWSEWZNWQIQKJ-UHFFFAOYSA-N -1 1 238.246 2.516 50 30 BFEAMM C=CCn1c(=S)[n-]nc1-c1ccccc1F ZINC000002840476 188009386 /nfs/dbraw/zinc/00/93/86/188009386.db2.gz NJNBIKPYOFXWET-UHFFFAOYSA-N -1 1 235.287 2.933 50 30 BFEAMM C=CCn1c(=S)[n-]nc1-c1occc1C ZINC000006812667 355366896 /nfs/dbraw/zinc/36/68/96/355366896.db2.gz NFESXFHIQVVPJP-UHFFFAOYSA-N -1 1 221.285 2.695 50 30 BFEAMM CCCc1cc(C(F)(F)F)c(C#N)c(=O)[n-]1 ZINC000004023577 372119611 /nfs/dbraw/zinc/11/96/11/372119611.db2.gz DJGJKAKZHXPMBI-UHFFFAOYSA-N -1 1 230.189 2.630 50 30 BFEAMM N#Cc1ccc(/C=C/c2ccc([O-])c(F)c2)nc1 ZINC000179325770 526586243 /nfs/dbraw/zinc/58/62/43/526586243.db2.gz ZPQGZWOZCAWDRJ-DAFODLJHSA-N -1 1 240.237 2.968 50 30 BFEAMM C(=N[N-]c1nc2ccccc2o1)c1ccco1 ZINC000254705835 642735601 /nfs/dbraw/zinc/73/56/01/642735601.db2.gz GCFITFWBLNXNPZ-UHFFFAOYSA-N -1 1 227.223 2.867 50 30 BFEAMM CCc1ccc(C=Nn2c(C)n[n-]c2=S)cc1 ZINC000005686774 342768414 /nfs/dbraw/zinc/76/84/14/342768414.db2.gz FTKADDCQBSNXQE-MDWZMJQESA-N -1 1 246.339 2.694 50 30 BFEAMM C#CCOc1ccc2ccccc2c1/C=N/[O-] ZINC000002988575 187246434 /nfs/dbraw/zinc/24/64/34/187246434.db2.gz ZDDHBFOWPHXZRQ-XNTDXEJSSA-N -1 1 225.247 2.660 50 30 BFEAMM C=CCn1c(Cc2cccs2)n[n-]c1=S ZINC000009928085 187249890 /nfs/dbraw/zinc/24/98/90/187249890.db2.gz WGQWVGVMMLGFGU-UHFFFAOYSA-N -1 1 237.353 2.779 50 30 BFEAMM COc1ccc2ccccc2c1C=N[O-] ZINC000252364682 363230092 /nfs/dbraw/zinc/23/00/92/363230092.db2.gz VHXRWOTZOBRMJG-UHFFFAOYSA-N -1 1 201.225 2.657 50 30 BFEAMM N#Cc1ccc(-c2ccc(C#N)c([O-])c2)cc1 ZINC000065341305 181094938 /nfs/dbraw/zinc/09/49/38/181094938.db2.gz FDINFKGWUIEHAF-UHFFFAOYSA-N -1 1 220.231 2.803 50 30 BFEAMM O=C1c2ccccc2N[C@@H](c2ccccc2)N1[O-] ZINC000000063753 182846317 /nfs/dbraw/zinc/84/63/17/182846317.db2.gz QWDWDTZTHADBDU-CYBMUJFWSA-N -1 1 240.262 2.642 50 30 BFEAMM [O-]/N=C/c1cc(Cc2ccccc2)ccc1O ZINC000100293415 384631663 /nfs/dbraw/zinc/63/16/63/384631663.db2.gz RUPKWDDMYKZGFV-XNTDXEJSSA-N -1 1 227.263 2.791 50 30 BFEAMM [O-]/N=C(/Cc1ccccn1)c1ccccc1 ZINC000005804504 385649701 /nfs/dbraw/zinc/64/97/01/385649701.db2.gz WRADUEDMKDJYKA-SQFISAMPSA-N -1 1 212.252 2.503 50 30 BFEAMM CC(C)CC(=O)C1=C([O-])c2ccccc2C1=O ZINC000101996850 631906278 /nfs/dbraw/zinc/90/62/78/631906278.db2.gz XLGORMZCXDBMNV-UHFFFAOYSA-N -1 1 230.263 2.767 50 30 BFEAMM C=CCCCN(C)C(=O)c1c([O-])cccc1F ZINC000125473981 371355237 /nfs/dbraw/zinc/35/52/37/371355237.db2.gz CXZNUMBYOLQQKP-UHFFFAOYSA-N -1 1 237.274 2.570 50 30 BFEAMM O=C(C=C([O-])C(F)(F)F)c1cccs1 ZINC000100496915 385081899 /nfs/dbraw/zinc/08/18/99/385081899.db2.gz UGHMGUXSEYFBLC-QPJJXVBHSA-N -1 1 222.187 2.935 50 30 BFEAMM O=[N+]([O-])c1ccc(-c2ccc(/C=N/[O-])o2)cc1 ZINC000004992046 342756020 /nfs/dbraw/zinc/75/60/20/342756020.db2.gz HPAWHLYTSAIGMS-KPKJPENVSA-N -1 1 232.195 2.663 50 30 BFEAMM C/C(=N/[O-])c1cccc(C(F)(F)F)c1 ZINC000012417369 350617743 /nfs/dbraw/zinc/61/77/43/350617743.db2.gz QQGVWMIRCZEUBB-MLPAPPSSSA-N -1 1 203.163 2.904 50 30 BFEAMM N#CCCCC1=C([O-])C(=O)c2ccccc2C1=O ZINC000004552439 188276876 /nfs/dbraw/zinc/27/68/76/188276876.db2.gz ASNKZDWTBKZYKY-UHFFFAOYSA-N -1 1 241.246 2.572 50 30 BFEAMM O=C(C=C([O-])C(F)(F)F)c1cccs1 ZINC000100197488 384621262 /nfs/dbraw/zinc/62/12/62/384621262.db2.gz UGHMGUXSEYFBLC-DAXSKMNVSA-N -1 1 222.187 2.935 50 30 in-vitro BFEAMM O=[N+]([O-])c1ccc(-c2ccc(C=N[O-])o2)cc1 ZINC000255977039 385056851 /nfs/dbraw/zinc/05/68/51/385056851.db2.gz HPAWHLYTSAIGMS-UHFFFAOYSA-N -1 1 232.195 2.663 50 30 BFEAMM C/C(=N\[O-])c1cccc(C(F)(F)F)c1 ZINC000100008418 386244847 /nfs/dbraw/zinc/24/48/47/386244847.db2.gz QQGVWMIRCZEUBB-AWNIVKPZSA-N -1 1 203.163 2.904 50 30 BFEAMM O=C(/C=C\c1cccc(O)c1)c1ccc([O-])cc1 ZINC000098053748 527657251 /nfs/dbraw/zinc/65/72/51/527657251.db2.gz CSCFYIQZNHRESD-WTKPLQERSA-N -1 1 240.258 2.994 50 30 BFEAMM C=CCC(C)(CC=C)[N-]C(=O)C(F)(F)F ZINC000002643606 342726354 /nfs/dbraw/zinc/72/63/54/342726354.db2.gz KIDSETXWKJCAPO-UHFFFAOYSA-N -1 1 221.222 2.576 50 30 BFEAMM N#CC(C#N)=N[N-]c1c(Cl)cccc1Cl ZINC000002870883 187246379 /nfs/dbraw/zinc/24/63/79/187246379.db2.gz WEBDTAJDCTXAPX-UHFFFAOYSA-N -1 1 239.065 2.808 50 30 BFEAMM O=C1c2c(ccc3ccccc23)S/C1=N/[O-] ZINC000005731736 347186038 /nfs/dbraw/zinc/18/60/38/347186038.db2.gz HJOKREAXQVIWPY-OUKQBFOZSA-N -1 1 229.260 2.916 50 30 BFEAMM C=C(C)Cc1c(C)nc(SCCC)[n-]c1=O ZINC000008767763 188337284 /nfs/dbraw/zinc/33/72/84/188337284.db2.gz BBMLUHQGSOEMGO-UHFFFAOYSA-N -1 1 238.356 2.699 50 30 BFEAMM N#Cc1cccc(/N=C/c2ccc(O)c([O-])c2)c1 ZINC000000561365 181134283 /nfs/dbraw/zinc/13/42/83/181134283.db2.gz BUCMAJIKBMRFDL-CXUHLZMHSA-N -1 1 238.246 2.720 50 30 BFEAMM C=CCn1c(=S)[n-]nc1-c1ccccc1OC ZINC000000503887 355897223 /nfs/dbraw/zinc/89/72/23/355897223.db2.gz DPRJSPFDWWPZKN-UHFFFAOYSA-N -1 1 247.323 2.802 50 30 BFEAMM O=C(C/C=N\[O-])Nc1ccc(Cl)c(Cl)c1 ZINC000011535986 384374761 /nfs/dbraw/zinc/37/47/61/384374761.db2.gz LYFYCCVNZQBRJZ-QCDXTXTGSA-N -1 1 247.081 2.782 50 30 BFEAMM O=C1c2ccccc2N[C@H](c2cccs2)N1[O-] ZINC000000196122 386335974 /nfs/dbraw/zinc/33/59/74/386335974.db2.gz OVWQPDCULUSUTF-NSHDSACASA-N -1 1 246.291 2.704 50 30 BFEAMM O=C(/C=C/c1cccc(O)c1)c1ccc([O-])cc1 ZINC000007718006 388889318 /nfs/dbraw/zinc/88/93/18/388889318.db2.gz CSCFYIQZNHRESD-RUDMXATFSA-N -1 1 240.258 2.994 50 30 biogenic,in-vitro BFEAMM C(=N[N-]c1nc2ccccc2o1)c1ccco1 ZINC000003909478 166229751 /nfs/dbraw/zinc/22/97/51/166229751.db2.gz GCFITFWBLNXNPZ-MDWZMJQESA-N -1 1 227.223 2.867 50 30 BFEAMM COc1ccc2ccccc2c1/C=N/[O-] ZINC000018116386 175226128 /nfs/dbraw/zinc/22/61/28/175226128.db2.gz VHXRWOTZOBRMJG-MDWZMJQESA-N -1 1 201.225 2.657 50 30 BFEAMM O=[N+]([O-])c1ccc(-c2ccc(/C=N\[O-])o2)cc1 ZINC000100378997 643322219 /nfs/dbraw/zinc/32/22/19/643322219.db2.gz HPAWHLYTSAIGMS-GHXNOFRVSA-N -1 1 232.195 2.663 50 30 BFEAMM O=[N+]([O-])c1ccccc1-c1ccc(/C=N/[O-])o1 ZINC000000289564 344676264 /nfs/dbraw/zinc/67/62/64/344676264.db2.gz FTCIWFDLSSWXEP-KPKJPENVSA-N -1 1 232.195 2.663 50 30 BFEAMM N#Cc1ccc(-c2ccc(O)cc2)cc1[O-] ZINC000065341294 181095139 /nfs/dbraw/zinc/09/51/39/181095139.db2.gz BCDTVDHAXREYJE-UHFFFAOYSA-N -1 1 211.220 2.636 50 30 BFEAMM N#Cc1ccc(-c2cc([O-])cc(C#N)c2)cc1 ZINC000065341306 181095546 /nfs/dbraw/zinc/09/55/46/181095546.db2.gz DIJDJBUVDVMXFR-UHFFFAOYSA-N -1 1 220.231 2.803 50 30 BFEAMM N#Cc1cccc(-c2cccc(C=O)c2[O-])c1 ZINC000065341767 181133818 /nfs/dbraw/zinc/13/38/18/181133818.db2.gz OGDANKKNPVLHPK-UHFFFAOYSA-N -1 1 223.231 2.743 50 30 BFEAMM CC(=N[O-])C(C)N=Nc1nc2ccccc2s1 ZINC000252628732 364377386 /nfs/dbraw/zinc/37/73/86/364377386.db2.gz SWLGVSWYTQUSOZ-UHFFFAOYSA-N -1 1 248.311 2.934 50 30 BFEAMM C/C(=N\[O-])[C@H](C)Oc1ccc(Cl)cc1 ZINC000013132901 384349944 /nfs/dbraw/zinc/34/99/44/384349944.db2.gz SIGNYVMVYQBEHE-OTIXFSKASA-N -1 1 213.664 2.957 50 30 BFEAMM O=C(C=C([O-])c1ccccc1)C(F)(F)F ZINC000100053568 386836833 /nfs/dbraw/zinc/83/68/33/386836833.db2.gz FOIZANFRLYGPFF-TWGQIWQCSA-N -1 1 216.158 2.874 50 30 BFEAMM C=C(C)C[C@H](C)C(=O)[N-]Oc1ccc(F)cc1 ZINC000585127360 972160756 /nfs/dbraw/zinc/16/07/56/972160756.db2.gz YJBNOIVYCJMOPM-JTQLQIEISA-N -1 1 237.274 2.838 50 30 BFEAMM Cc1n[nH]c(C)c1/C=C/C(=O)c1ccc([O-])cc1 ZINC000065587135 179817649 /nfs/dbraw/zinc/81/76/49/179817649.db2.gz MEIQBQKSWRDNRO-BQYQJAHWSA-N -1 1 242.278 2.628 50 30 BFEAMM O=C1c2ccc3ccccc3c2S/C1=N/[O-] ZINC000005949052 351336845 /nfs/dbraw/zinc/33/68/45/351336845.db2.gz JKZZQGBZBOQLOY-OUKQBFOZSA-N -1 1 229.260 2.916 50 30 BFEAMM N#CC=C([O-])c1ccc(Br)cc1F ZINC000011919437 181034405 /nfs/dbraw/zinc/03/44/05/181034405.db2.gz JYQGDFCINOSMOC-UHFFFAOYSA-N -1 1 242.047 2.685 50 30 BFEAMM N#Cc1c(=O)[n-]c(=S)[nH]c1-c1ccc(F)cc1 ZINC000018102324 181071247 /nfs/dbraw/zinc/07/12/47/181071247.db2.gz YRUUGEPPEPQISW-UHFFFAOYSA-N -1 1 247.254 2.523 50 30 BFEAMM C=CCc1c(C)nc(SCCCC)[n-]c1=O ZINC000013424418 385341348 /nfs/dbraw/zinc/34/13/48/385341348.db2.gz DWAVTNUIYXETFV-UHFFFAOYSA-N -1 1 238.356 2.699 50 30 BFEAMM Cc1ccc(/C=C2\Oc3cc([O-])ccc3C2=O)o1 ZINC000000539634 178355902 /nfs/dbraw/zinc/35/59/02/178355902.db2.gz MKJSIKADDKCCCR-QPEQYQDCSA-N -1 1 242.230 2.910 50 30 BFEAMM N#Cc1ccc(-c2cccc(C=O)c2)cc1[O-] ZINC000065341311 181094854 /nfs/dbraw/zinc/09/48/54/181094854.db2.gz ORIFYTFYZTXXMJ-UHFFFAOYSA-N -1 1 223.231 2.743 50 30 BFEAMM N#Cc1cccc(/N=C/c2cccc([O-])c2O)c1 ZINC000000125119 181134997 /nfs/dbraw/zinc/13/49/97/181134997.db2.gz LLZTUYOTUNPGML-CXUHLZMHSA-N -1 1 238.246 2.720 50 30 BFEAMM C=CCn1c(=S)[n-]nc1-c1cccc(OC)c1 ZINC000006556111 355365205 /nfs/dbraw/zinc/36/52/05/355365205.db2.gz YGIKBVVKFOTEBF-UHFFFAOYSA-N -1 1 247.323 2.802 50 30 BFEAMM S=c1ccc(NN=C[C@H]2CC=CCC2)n[n-]1 ZINC000004550464 183315286 /nfs/dbraw/zinc/31/52/86/183315286.db2.gz ZBKRQMRJUJPBJW-KWINOFQJSA-N -1 1 234.328 2.893 50 30 BFEAMM CCCCCCCC(=O)Nc1c(C)[n-][nH]c1=O ZINC000408518184 384267358 /nfs/dbraw/zinc/26/73/58/384267358.db2.gz WKEIIFCZJKPYKD-UHFFFAOYSA-N -1 1 239.319 2.723 50 30 BFEAMM [O-]N=C(Cc1nc2ccccc2[nH]1)c1ccco1 ZINC000012505205 384321679 /nfs/dbraw/zinc/32/16/79/384321679.db2.gz FHEQCGZTZCRMLB-WJDWOHSUSA-N -1 1 241.250 2.577 50 30 BFEAMM O=C1c2ccccc2N[C@H](c2ccccc2)N1[O-] ZINC000000063750 384593035 /nfs/dbraw/zinc/59/30/35/384593035.db2.gz QWDWDTZTHADBDU-ZDUSSCGKSA-N -1 1 240.262 2.642 50 30 BFEAMM O=C(Oc1ccc(/C=N/[O-])cc1)c1ccccc1 ZINC000100468391 384643396 /nfs/dbraw/zinc/64/33/96/384643396.db2.gz OCHGSVJYUVXWDJ-XNTDXEJSSA-N -1 1 241.246 2.714 50 30 BFEAMM O=c1c(/C=N/[O-])coc2c3ccccc3ccc12 ZINC000100916395 384659557 /nfs/dbraw/zinc/65/95/57/384659557.db2.gz ZTEMFWFOZWIPEE-VIZOYTHASA-N -1 1 239.230 2.754 50 30 BFEAMM C=CCc1c(C)nc(SCC(C)C)[n-]c1=O ZINC000008721009 385263219 /nfs/dbraw/zinc/26/32/19/385263219.db2.gz QLJWXYPVDMXZMU-UHFFFAOYSA-N -1 1 238.356 2.555 50 30 BFEAMM [O-]/N=C(\Cc1ccccn1)c1ccccc1 ZINC000100712861 385287186 /nfs/dbraw/zinc/28/71/86/385287186.db2.gz WRADUEDMKDJYKA-FYWRMAATSA-N -1 1 212.252 2.503 50 30 BFEAMM [O-]/N=C/c1ccc(-c2ccccc2F)o1 ZINC000101428925 386690668 /nfs/dbraw/zinc/69/06/68/386690668.db2.gz HBGBUSNRAWATAS-NTUHNPAUSA-N -1 1 205.188 2.894 50 30 BFEAMM CCC(C)(C)[C@@H]1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC000043404451 168304143 /nfs/dbraw/zinc/30/41/43/168304143.db2.gz FWVFHRCRZXSAJN-GFCCVEGCSA-N -1 1 244.338 2.788 50 30 BFEAMM O=C1c2ccc([O-])cc2OC1=C1CCCC1 ZINC000334161334 527122474 /nfs/dbraw/zinc/12/24/74/527122474.db2.gz ZALBXHZLDCZREA-UHFFFAOYSA-N -1 1 216.236 2.795 50 30 biogenic BFEAMM N#Cc1cccc(C=C2SC(=S)[N-]C2=O)c1 ZINC000056671883 640562378 /nfs/dbraw/zinc/56/23/78/640562378.db2.gz MSOXVQXPNXVRTC-WEVVVXLNSA-N -1 1 246.316 2.887 50 30 BFEAMM C=CCc1c([O-])ccc2c(C)cc(=O)oc21 ZINC000000132975 355891453 /nfs/dbraw/zinc/89/14/53/355891453.db2.gz CIXIKMJRDJIDJA-UHFFFAOYSA-N -1 1 216.236 2.536 50 30 BFEAMM C=CCc1c([O-])ccc2c(C)c(C)c(=O)oc21 ZINC000038204713 372443686 /nfs/dbraw/zinc/44/36/86/372443686.db2.gz MNGQBMNLMHOAMX-UHFFFAOYSA-N -1 1 230.263 2.844 50 30 BFEAMM C/C(=N\[O-])c1cc2cc([N+](=O)[O-])ccc2o1 ZINC000000150890 383833911 /nfs/dbraw/zinc/83/39/11/383833911.db2.gz KKMUQPHMNUHMAA-IZZDOVSWSA-N -1 1 220.184 2.539 50 30 BFEAMM O=C(/C(=N\[O-])c1ccccc1)c1ccccc1 ZINC000100069909 384614638 /nfs/dbraw/zinc/61/46/38/384614638.db2.gz OLBYFEGTUWWPTR-SQFISAMPSA-N -1 1 225.247 2.748 50 30 BFEAMM CCC(=O)C1=C([O-])C[C@@H](c2ccccc2)CC1=O ZINC000000405831 168198054 /nfs/dbraw/zinc/19/80/54/168198054.db2.gz HZVVLXRWSWDFOS-NSHDSACASA-N -1 1 244.290 2.924 50 30 BFEAMM CCC(=O)C1=C([O-])C[C@H](c2ccccc2)CC1=O ZINC000000405831 168198056 /nfs/dbraw/zinc/19/80/56/168198056.db2.gz HZVVLXRWSWDFOS-NSHDSACASA-N -1 1 244.290 2.924 50 30 BFEAMM COc1ccc(C([O-])=CC(=O)C(F)(F)F)cc1 ZINC000103560347 175052160 /nfs/dbraw/zinc/05/21/60/175052160.db2.gz DTYFIFDIWUMTGQ-POHAHGRESA-N -1 1 246.184 2.882 50 30 BFEAMM O=C([O-])c1ccccc1N=NCc1ccccc1 ZINC000004416366 342747757 /nfs/dbraw/zinc/74/77/57/342747757.db2.gz JWHPRNIQGLRBPH-XNTDXEJSSA-N -1 1 240.262 2.831 50 30 BFEAMM C=CCc1c(C)c2ccc([O-])cc2oc1=O ZINC000019093706 187370511 /nfs/dbraw/zinc/37/05/11/187370511.db2.gz MOHWJKLCRPGLEN-UHFFFAOYSA-N -1 1 216.236 2.536 50 30 BFEAMM O=C1c2ccc([O-])cc2O/C1=C\c1ccco1 ZINC000000490085 359621917 /nfs/dbraw/zinc/62/19/17/359621917.db2.gz VWSAKNMQNUDSHW-GHXNOFRVSA-N -1 1 228.203 2.601 50 30 biogenic BFEAMM [O-]/N=C/c1ccc(-c2ccc(F)cc2)o1 ZINC000049813006 384690329 /nfs/dbraw/zinc/69/03/29/384690329.db2.gz VRAXVLODAYHCJB-NTUHNPAUSA-N -1 1 205.188 2.894 50 30 BFEAMM O=C1c2ccccc2Cc2ccccc2/C1=N\[O-] ZINC000101922216 384692526 /nfs/dbraw/zinc/69/25/26/384692526.db2.gz PJGUNCPCMWXDKA-JQIJEIRASA-N -1 1 237.258 2.652 50 30 BFEAMM C=C(C)Cn1c(-c2ccco2)n[n-]c1=S ZINC000006492946 386826232 /nfs/dbraw/zinc/82/62/32/386826232.db2.gz MGNMLBJVSAEQKS-UHFFFAOYSA-N -1 1 221.285 2.777 50 30 BFEAMM C=CCSc1nc(=O)c2sccc2[n-]1 ZINC000008873081 386980961 /nfs/dbraw/zinc/98/09/61/386980961.db2.gz QWELKKMMJMSCLJ-UHFFFAOYSA-N -1 1 224.310 2.675 50 30 BFEAMM CCC[C@H]1Oc2c(Cl)cccc2N([O-])C1=O ZINC000033494422 132336199 /nfs/dbraw/zinc/33/61/99/132336199.db2.gz HHXMHPDCNKKZJA-SECBINFHSA-N -1 1 241.674 2.623 50 30 BFEAMM C=C1C(=O)C(=Nc2ccc(C)cc2)C=C([O-])C1C ZINC000000500215 168079921 /nfs/dbraw/zinc/07/99/21/168079921.db2.gz DDMDWCWQIRKMPY-UHFFFAOYSA-N -1 1 241.290 2.779 50 30 BFEAMM CCC[C@@H]1Oc2c(Cl)cccc2N([O-])C1=O ZINC000033494420 535502930 /nfs/dbraw/zinc/50/29/30/535502930.db2.gz HHXMHPDCNKKZJA-VIFPVBQESA-N -1 1 241.674 2.623 50 30 BFEAMM N#Cc1c(=O)[n-]c(=S)[nH]c1C1CCCCC1 ZINC000002555819 181072303 /nfs/dbraw/zinc/07/23/03/181072303.db2.gz LIXJAXQQMCEYOV-UHFFFAOYSA-N -1 1 235.312 2.764 50 30 BFEAMM N#Cc1c(=O)[n-]c(=S)[nH]c1-c1ccccc1F ZINC000016739893 181072946 /nfs/dbraw/zinc/07/29/46/181072946.db2.gz LVYHOTADWZMGQB-UHFFFAOYSA-N -1 1 247.254 2.523 50 30 BFEAMM C=CCn1c(=S)[n-]nc1-c1ccsc1 ZINC000002491695 360434070 /nfs/dbraw/zinc/43/40/70/360434070.db2.gz VIPYPYUBWHUTJY-UHFFFAOYSA-N -1 1 223.326 2.855 50 30 BFEAMM CCCCCCCSc1nccc(=O)[n-]1 ZINC000002289869 368945703 /nfs/dbraw/zinc/94/57/03/368945703.db2.gz LMJNFALMZBNKQN-UHFFFAOYSA-N -1 1 226.345 2.832 50 30 BFEAMM S=c1ccc(NN=C[C@@H]2CC=CCC2)n[n-]1 ZINC000004550465 183314245 /nfs/dbraw/zinc/31/42/45/183314245.db2.gz ZBKRQMRJUJPBJW-YXYQAXARSA-N -1 1 234.328 2.893 50 30 BFEAMM COc1cccc(C([O-])=CC(=O)C(F)(F)F)c1 ZINC000100492719 384644849 /nfs/dbraw/zinc/64/48/49/384644849.db2.gz YBNNPZXUQRORMU-POHAHGRESA-N -1 1 246.184 2.882 50 30 BFEAMM O=C1c2ccccc2-c2ccccc2/C1=N\[O-] ZINC000101073470 387300165 /nfs/dbraw/zinc/30/01/65/387300165.db2.gz SFWCXJFWZCIEFJ-FYWRMAATSA-N -1 1 223.231 2.728 50 30 BFEAMM Cc1ccc([O-])c(C(=O)/C=C/N2CCCCC2)c1 ZINC000000335196 342683777 /nfs/dbraw/zinc/68/37/77/342683777.db2.gz ASCVHOXXKXSOLV-JXMROGBWSA-N -1 1 245.322 2.883 50 30 BFEAMM CCOc1ccc(Br)cc1/C=N/[O-] ZINC000011802086 342843468 /nfs/dbraw/zinc/84/34/68/342843468.db2.gz OHTNAXRFUOZZOB-IZZDOVSWSA-N -1 1 244.088 2.656 50 30 BFEAMM C/C(=N\[O-])[C@@H](C)Oc1ccc(Cl)cc1 ZINC000013132900 342863966 /nfs/dbraw/zinc/86/39/66/342863966.db2.gz SIGNYVMVYQBEHE-LQGZHCLWSA-N -1 1 213.664 2.957 50 30 BFEAMM N#CC=C([O-])c1cc2c(s1)CCCC2 ZINC000019835273 181034394 /nfs/dbraw/zinc/03/43/94/181034394.db2.gz ZGCZNMNJWCFVBP-UHFFFAOYSA-N -1 1 205.282 2.723 50 30 BFEAMM O=C(C/C=N/[O-])Nc1ccc(Cl)cc1Cl ZINC000005248762 384789516 /nfs/dbraw/zinc/78/95/16/384789516.db2.gz LNEJWOHRGOGZFI-UUILKARUSA-N -1 1 247.081 2.782 50 30 BFEAMM CC12C[C@H]3C[C@@H](C1)CC(C(/C=N/O)=N/[O-])(C3)C2 ZINC000012341674 385901350 /nfs/dbraw/zinc/90/13/50/385901350.db2.gz SRKGMMGPXWMXFH-IMNGKVSUSA-N -1 1 236.315 2.883 50 30 BFEAMM C=CCn1c(=S)[n-]nc1-c1ccoc1C ZINC000006556462 386829066 /nfs/dbraw/zinc/82/90/66/386829066.db2.gz DSXUGTKLONYCDV-UHFFFAOYSA-N -1 1 221.285 2.695 50 30 BFEAMM Cc1n[nH]c(C)c1/C=C\C(=O)c1ccc([O-])cc1 ZINC000096166226 388811036 /nfs/dbraw/zinc/81/10/36/388811036.db2.gz MEIQBQKSWRDNRO-FPLPWBNLSA-N -1 1 242.278 2.628 50 30 BFEAMM CCC(=O)C1=C([O-])C[C@H](c2ccccc2)CC1=O ZINC000100701812 168197831 /nfs/dbraw/zinc/19/78/31/168197831.db2.gz HZVVLXRWSWDFOS-LLVKDONJSA-N -1 1 244.290 2.924 50 30 BFEAMM CCC(=O)C1=C([O-])C[C@@H](c2ccccc2)CC1=O ZINC000100701812 168197832 /nfs/dbraw/zinc/19/78/32/168197832.db2.gz HZVVLXRWSWDFOS-LLVKDONJSA-N -1 1 244.290 2.924 50 30 BFEAMM N#Cc1cnccc1/C=C\c1ccc([O-])c(F)c1 ZINC000551915466 325574118 /nfs/dbraw/zinc/57/41/18/325574118.db2.gz JBQYAJQNLXDXTB-IWQZZHSRSA-N -1 1 240.237 2.968 50 30 BFEAMM C#Cc1cccc(NC(=O)c2ccccc2[O-])c1 ZINC000019836721 343256888 /nfs/dbraw/zinc/25/68/88/343256888.db2.gz QZHAFXQOZVJIOM-UHFFFAOYSA-N -1 1 237.258 2.626 50 30 BFEAMM N#Cc1ccc(-c2ccc([O-])c(C#N)c2)cc1 ZINC000001512261 181095522 /nfs/dbraw/zinc/09/55/22/181095522.db2.gz HSXFHKWCOPMRIQ-UHFFFAOYSA-N -1 1 220.231 2.803 50 30 BFEAMM O=C(/C=C/c1ccco1)c1ccc([O-])cc1 ZINC000004291713 384054230 /nfs/dbraw/zinc/05/42/30/384054230.db2.gz UROHUHJEHDQADU-BQYQJAHWSA-N -1 1 214.220 2.881 50 30 BFEAMM O=C(/C(=N/[O-])c1ccccc1)c1ccccc1 ZINC000004482988 384063707 /nfs/dbraw/zinc/06/37/07/384063707.db2.gz OLBYFEGTUWWPTR-FYWRMAATSA-N -1 1 225.247 2.748 50 30 BFEAMM O=C(/C=C\c1cccnc1)c1ccc([O-])cc1 ZINC000004531790 384066197 /nfs/dbraw/zinc/06/61/97/384066197.db2.gz JRNSRWHZOUBRQN-BAQGIRSFSA-N -1 1 225.247 2.683 50 30 BFEAMM C=CCOc1ccc(/C(CC)=N/[O-])c(OC)c1 ZINC000100481473 384643800 /nfs/dbraw/zinc/64/38/00/384643800.db2.gz LPLIFBCMDOJGDR-WYMLVPIESA-N -1 1 235.283 2.848 50 30 BFEAMM [O-]/N=C(/C(=NO)c1ccccc1)c1ccccc1 ZINC000252441177 527643691 /nfs/dbraw/zinc/64/36/91/527643691.db2.gz JJZONEUCDUQVGR-QJKVABESSA-N -1 1 240.262 2.743 50 30 BFEAMM C=C(C)C[C@@H](C)C(=O)[N-]Oc1ccc(F)cc1 ZINC000585127361 972161199 /nfs/dbraw/zinc/16/11/99/972161199.db2.gz YJBNOIVYCJMOPM-SNVBAGLBSA-N -1 1 237.274 2.838 50 30 BFEAMM Cc1cc([O-])cc2c1C(=O)/C(=C/c1ccco1)O2 ZINC000006668949 178199807 /nfs/dbraw/zinc/19/98/07/178199807.db2.gz VTLMXJLHRQKLMG-GHXNOFRVSA-N -1 1 242.230 2.910 50 30 BFEAMM O=[N+]([O-])c1cccc(-c2ccc(/C=N/[O-])o2)c1 ZINC000004852320 342753311 /nfs/dbraw/zinc/75/33/11/342753311.db2.gz OQNFGUGJYRQEJL-KPKJPENVSA-N -1 1 232.195 2.663 50 30 BFEAMM N#Cc1cccc2c1-c1ccccc1/C2=N/[O-] ZINC000013563205 538808636 /nfs/dbraw/zinc/80/86/36/538808636.db2.gz IWWISSBCSVMCGM-PEZBUJJGSA-N -1 1 220.231 2.765 50 30 BFEAMM O=C1c2ccccc2NC2(CCCCC2)N1[O-] ZINC000000196131 368517271 /nfs/dbraw/zinc/51/72/71/368517271.db2.gz PKCWVMBUYINTCM-UHFFFAOYSA-N -1 1 232.283 2.604 50 30 BFEAMM O=C(/C=C/c1ccccc1)c1cc(O)ccc1[O-] ZINC000003898703 384033835 /nfs/dbraw/zinc/03/38/35/384033835.db2.gz PZVRZRARFZZBCA-SOFGYWHQSA-N -1 1 240.258 2.994 50 30 endogenous,in-man BFEAMM O=C1c2ccccc2N[C@@H](c2cccs2)N1[O-] ZINC000000196126 386336301 /nfs/dbraw/zinc/33/63/01/386336301.db2.gz OVWQPDCULUSUTF-LLVKDONJSA-N -1 1 246.291 2.704 50 30 BFEAMM [O-]/N=C1/CCc2cc(Br)ccc21 ZINC000100562695 387851208 /nfs/dbraw/zinc/85/12/08/387851208.db2.gz FKVWLYRRDKFLBM-LUAWRHEFSA-N -1 1 226.073 2.574 50 30 BFEAMM O=C(/C=C/c1cccnc1)c1ccc([O-])cc1 ZINC000013122613 388728685 /nfs/dbraw/zinc/72/86/85/388728685.db2.gz JRNSRWHZOUBRQN-FPYGCLRLSA-N -1 1 225.247 2.683 50 30 BFEAMM [O-]/N=C(/C/C(=N\O)c1ccccc1)C(F)(F)F ZINC000004016966 411187242 /nfs/dbraw/zinc/18/72/42/411187242.db2.gz RAGZTZDGGUSFMI-YVKOIJOCSA-N -1 1 246.188 2.648 50 30 BFEAMM