smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=CC(=O)C=CC1=NNc1[nH]cnc1[N+](=O)[O-] ZINC000004817935 178199317 /nfs/dbraw/zinc/19/93/17/178199317.db2.gz DZUXBQZIQBUBHM-BUHFOSPRSA-N 0 0 247.214 2.747 50 10 BFCARN Cc1cc([N+](=O)[O-])cc2c1NC[C@@H]1CC=C[C@@H]21 ZINC000004132671 178271580 /nfs/dbraw/zinc/27/15/80/178271580.db2.gz IABOMDLOTCVEFQ-GXSJLCMTSA-N 0 0 230.267 2.988 50 10 BFCARN Cc1cc2c(cc1[N+](=O)[O-])-c1ncccc1C2=O ZINC000000064441 178293470 /nfs/dbraw/zinc/29/34/70/178293470.db2.gz YEKZYVUBILGZKY-UHFFFAOYSA-N 0 0 240.218 2.510 50 10 BFCARN Cc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1 ZINC000012341792 178356107 /nfs/dbraw/zinc/35/61/07/178356107.db2.gz SAFXQIFSQCIXGO-JXMROGBWSA-N 0 0 249.360 2.826 50 10 BFCARN Nc1ccc(CCc2ccc(N)cc2)cc1 ZINC000000056505 342672009 /nfs/dbraw/zinc/67/20/09/342672009.db2.gz UHNUHZHQLCGZDA-UHFFFAOYSA-N 0 0 212.296 2.636 50 10 BFCARN CN1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000001512797 342787798 /nfs/dbraw/zinc/78/77/98/342787798.db2.gz WGWHJLDAXAFZNG-CLFYSBASSA-N 0 0 235.333 2.518 50 10 BFCARN Nc1ccc(N2CCN=C2c2ccccc2)cc1 ZINC000011847806 342843731 /nfs/dbraw/zinc/84/37/31/342843731.db2.gz OKEODZJBLWCDTP-UHFFFAOYSA-N 0 0 237.306 2.536 50 10 BFCARN Nc1ccc(OC(F)(F)C(F)(F)F)cc1 ZINC000020286430 342980820 /nfs/dbraw/zinc/98/08/20/342980820.db2.gz MDODMMABKXPUEN-UHFFFAOYSA-N 0 0 227.132 2.803 50 10 BFCARN Nc1ccc(CCc2ccc(O)cc2)cc1 ZINC000034925604 343280320 /nfs/dbraw/zinc/28/03/20/343280320.db2.gz OQZQKSRWJGTVKG-UHFFFAOYSA-N 0 0 213.280 2.760 50 10 BFCARN Nc1ccc(CC[C@@H](O)c2ccccc2)cc1 ZINC000039224856 343387396 /nfs/dbraw/zinc/38/73/96/343387396.db2.gz OVGFAPZFIPZNPL-OAHLLOKOSA-N 0 0 227.307 2.935 50 10 BFCARN Cc1ccc([N+](=O)[O-])c2c1NC[C@H]1CC=C[C@@H]21 ZINC000000271050 178932262 /nfs/dbraw/zinc/93/22/62/178932262.db2.gz HOVOLANUPUAQIQ-NXEZZACHSA-N 0 0 230.267 2.988 50 10 BFCARN CCN1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000001231725 346434049 /nfs/dbraw/zinc/43/40/49/346434049.db2.gz ZQDPYAPUFMILTB-NTMALXAHSA-N 0 0 249.360 2.908 50 10 BFCARN CN(C)c1ccc(/C=C\c2cc[n+]([O-])cc2)cc1 ZINC000013758384 362802744 /nfs/dbraw/zinc/80/27/44/362802744.db2.gz ZNBFFDGZGHFAOU-ARJAWSKDSA-N 0 0 240.306 2.556 50 10 BFCARN Cc1ccccc1COc1cccnc1N ZINC000020483741 179286822 /nfs/dbraw/zinc/28/68/22/179286822.db2.gz NVKFEARVHLZPMT-UHFFFAOYSA-N 0 0 214.268 2.551 50 10 BFCARN [O-]c1cc(F)ccc1C[NH2+]C1CCCC1 ZINC000258202863 188371286 /nfs/dbraw/zinc/37/12/86/188371286.db2.gz VKTBOMMKBUDZOW-UHFFFAOYSA-N 0 0 209.264 2.564 50 10 BFCARN Nc1ccc(OCc2nc3ccccc3[nH]2)cc1 ZINC000038055548 181722297 /nfs/dbraw/zinc/72/22/97/181722297.db2.gz KFQRIMWPTMLPJS-UHFFFAOYSA-N 0 0 239.278 2.724 50 10 BFCARN Nc1ccc(OCc2ccc(F)cc2)cc1 ZINC000006678590 181722920 /nfs/dbraw/zinc/72/29/20/181722920.db2.gz WKJLZHPOOMPGPI-UHFFFAOYSA-N 0 0 217.243 2.987 50 10 BFCARN Oc1ccccc1CNc1ccccc1O ZINC000001695097 183303346 /nfs/dbraw/zinc/30/33/46/183303346.db2.gz HDWVDSYZYJBIIH-UHFFFAOYSA-N 0 0 215.252 2.710 50 10 BFCARN S=C(NCc1ccccn1)Nc1ccccc1 ZINC000000166938 183311752 /nfs/dbraw/zinc/31/17/52/183311752.db2.gz SOUKKKCMEOLENT-UHFFFAOYSA-N 0 0 243.335 2.568 50 10 BFCARN CCN(CC)N=Nc1n[nH]c2nc(C)cc(C)c12 ZINC000013479341 384361607 /nfs/dbraw/zinc/36/16/07/384361607.db2.gz ZEEOXIOHEVEEGV-WUKNDPDISA-N 0 0 246.318 2.915 50 10 BFCARN CC/C=C(\C)C(=O)NCc1ccc(N(C)C)cc1 ZINC000046041785 167836660 /nfs/dbraw/zinc/83/66/60/167836660.db2.gz OIUVNUCLCPQRMF-WUXMJOGZSA-N 0 0 246.354 2.725 50 10 BFCARN CN1c2ccccc2N(C)C1c1ccccc1O ZINC000000289247 173208664 /nfs/dbraw/zinc/20/86/64/173208664.db2.gz NNENGKYNKIWEEY-UHFFFAOYSA-N 0 0 240.306 2.977 50 10 BFCARN COc1ccc(-n2c(C)ccc2C)cc1N ZINC000000244540 175044251 /nfs/dbraw/zinc/04/42/51/175044251.db2.gz DODVXTJCKSWPJB-UHFFFAOYSA-N 0 0 216.284 2.685 50 10 BFCARN COc1ccc(COc2ccc(N)cc2)cc1 ZINC000009239362 175114213 /nfs/dbraw/zinc/11/42/13/175114213.db2.gz QTJVWDMAQMKQAR-UHFFFAOYSA-N 0 0 229.279 2.856 50 10 BFCARN COc1ccccc1NNC1=C(C)N=NC1=O ZINC000100101504 175315937 /nfs/dbraw/zinc/31/59/37/175315937.db2.gz NRCCLBAIQUIZDX-BUHFOSPRSA-N 0 0 232.243 2.848 50 10 BFCARN C[C@H](c1ccccc1)N1C(=O)CSC1=S ZINC000001041672 177038417 /nfs/dbraw/zinc/03/84/17/177038417.db2.gz KQSHNYSKESUNOZ-MRVPVSSYSA-N 0 0 237.349 2.608 50 10 BFCARN Cc1cc(NN=C2C=CC(=O)C=C2)n[nH]1 ZINC000015635842 642923770 /nfs/dbraw/zinc/92/37/70/642923770.db2.gz AWCGENZMJXTVGI-WYMLVPIESA-N 0 0 202.217 2.839 50 10 BFCARN Cc1ccc(C=C2SC(=O)NC2=S)o1 ZINC000001218232 178356285 /nfs/dbraw/zinc/35/62/85/178356285.db2.gz RFQYZZVWLNKDCK-QPJJXVBHSA-N 0 0 225.294 2.713 50 10 BFCARN Cc1ccc(C=C2SC(=S)NC2=O)cc1C ZINC000040549466 178356540 /nfs/dbraw/zinc/35/65/40/178356540.db2.gz GGTGBXSNLOQXNL-POHAHGRESA-N 0 0 249.360 2.792 50 10 BFCARN Nc1ccc(Cc2nc3ccccc3[nH]2)cc1 ZINC000000215272 342680430 /nfs/dbraw/zinc/68/04/30/342680430.db2.gz PNSYWRFRQUUYMG-UHFFFAOYSA-N 0 0 223.279 2.736 50 10 BFCARN Nc1ccc(NC(=O)Nc2ccccc2)cc1 ZINC000001732357 342711638 /nfs/dbraw/zinc/71/16/38/342711638.db2.gz OISZIRHDSSOUKW-UHFFFAOYSA-N 0 0 227.267 2.913 50 10 BFCARN Cc1ccc(C(=O)Nc2ccc(N)cc2)cc1 ZINC000000570155 178435676 /nfs/dbraw/zinc/43/56/76/178435676.db2.gz JDHKVOPFSRGZMT-UHFFFAOYSA-N 0 0 226.279 2.830 50 10 BFCARN Cc1cc(C=O)c(C)n1-c1ncccc1C ZINC000004384384 179358780 /nfs/dbraw/zinc/35/87/80/179358780.db2.gz ILFPVLURADSIGV-UHFFFAOYSA-N 0 0 214.268 2.610 50 10 BFCARN Cc1nn(-c2ccc(N)cc2)c(C)c1Cl ZINC000011920540 180329547 /nfs/dbraw/zinc/32/95/47/180329547.db2.gz NTUIGIBPYOJFTG-UHFFFAOYSA-N 0 0 221.691 2.725 50 10 BFCARN Oc1cc(Cl)cc(Br)c1O ZINC000091297208 183258635 /nfs/dbraw/zinc/25/86/35/183258635.db2.gz CZDVOQBFSGTTEI-UHFFFAOYSA-N 0 0 223.453 2.514 50 10 BFCARN CC(C)OC(=O)/N=N\C(=O)OC(C)C ZINC000096300331 384449227 /nfs/dbraw/zinc/44/92/27/384449227.db2.gz VVWRJUBEIPHGQF-KTKRTIGZSA-N 0 0 202.210 2.529 50 10 BFCARN NC1=C(NNc2cccc(Cl)c2)C(=O)N=N1 ZINC000101489162 384673963 /nfs/dbraw/zinc/67/39/63/384673963.db2.gz AJECZIHJOITQNZ-OUKQBFOZSA-N 0 0 237.650 2.766 50 10 BFCARN O=C1c2ccccc2-c2[nH]c(=O)c3ccccc3c21 ZINC000028822014 384660793 /nfs/dbraw/zinc/66/07/93/384660793.db2.gz DGSVRLKKYZDLNB-UHFFFAOYSA-N 0 0 247.253 2.740 50 10 biogenic BFCARN CSC1=NC(=O)/C(=C/c2ccco2)S1 ZINC000005720575 385635059 /nfs/dbraw/zinc/63/50/59/385635059.db2.gz JDKMHZDQRADBLZ-ALCCZGGFSA-N 0 0 225.294 2.613 50 10 BFCARN CC(=O)c1ccccc1N=NN1CCCC1 ZINC000067341034 385845174 /nfs/dbraw/zinc/84/51/74/385845174.db2.gz NZBSEUPLBWJVFT-BUHFOSPRSA-N 0 0 217.272 2.984 50 10 BFCARN CCO/C(C)=C1/C(C)=NN(c2ccccc2)C1=O ZINC000009482453 170178909 /nfs/dbraw/zinc/17/89/09/170178909.db2.gz VRDGRMDXQILLDO-QBFSEMIESA-N 0 0 244.294 2.720 50 10 BFCARN CN(C)N=Nc1ccc(-c2c[nH]cn2)cc1 ZINC000005817831 172353012 /nfs/dbraw/zinc/35/30/12/172353012.db2.gz RSVRDBTVANQZQF-CCEZHUSRSA-N 0 0 215.260 2.637 50 10 BFCARN Cn1cccc1/C=C1\c2ccccc2N(C)C1=O ZINC000004270707 172957707 /nfs/dbraw/zinc/95/77/07/172957707.db2.gz BWGJZOHPFMBFPA-JLHYYAGUSA-N 0 0 238.290 2.542 50 10 BFCARN COc1ccc(N2C[C@H]2c2ccncc2)cc1 ZINC000004053739 175140047 /nfs/dbraw/zinc/14/00/47/175140047.db2.gz SENONULVWRXSKV-LBAUFKAWSA-N 0 0 226.279 2.652 50 10 BFCARN COc1cccc(-n2c(C)cc(C=O)c2C)c1 ZINC000000619235 175238672 /nfs/dbraw/zinc/23/86/72/175238672.db2.gz XTPVHYRCFNPCRL-UHFFFAOYSA-N 0 0 229.279 2.915 50 10 BFCARN COc1cccc(CNc2cccc(C)n2)c1O ZINC000018116544 175268551 /nfs/dbraw/zinc/26/85/51/175268551.db2.gz MXEUHROVIDJALT-UHFFFAOYSA-N 0 0 244.294 2.716 50 10 BFCARN Nc1ccc(Cn2cnc(Cl)c2Cl)cc1 ZINC000004240530 136208099 /nfs/dbraw/zinc/20/80/99/136208099.db2.gz OEHBMGDHNCWLQX-UHFFFAOYSA-N 0 0 242.109 2.820 50 10 BFCARN Cc1cccc(COc2cccnc2N)c1 ZINC000000131813 342676428 /nfs/dbraw/zinc/67/64/28/342676428.db2.gz FCPZUKLALUTIIT-UHFFFAOYSA-N 0 0 214.268 2.551 50 10 BFCARN O=C1CSC(=S)N1c1cccc(Cl)c1 ZINC000003959689 342739944 /nfs/dbraw/zinc/73/99/44/342739944.db2.gz YQPPXOAIYFGXPU-UHFFFAOYSA-N 0 0 243.740 2.705 50 10 BFCARN Nc1ccc(OCCOc2ccc(F)cc2)cc1 ZINC000006678584 342780861 /nfs/dbraw/zinc/78/08/61/342780861.db2.gz KNFNJDGLCVUSIA-UHFFFAOYSA-N 0 0 247.269 2.866 50 10 BFCARN CCCCCC(=O)Nc1ccc(N)cc1 ZINC000008703420 342802865 /nfs/dbraw/zinc/80/28/65/342802865.db2.gz VGKYWZIKOVHZFE-UHFFFAOYSA-N 0 0 206.289 2.788 50 10 BFCARN Cc1ccc(C)n1-c1ccc(Cl)c(C(N)=O)c1 ZINC000032865797 342888836 /nfs/dbraw/zinc/88/88/36/342888836.db2.gz LWAICLMDLIPTEG-UHFFFAOYSA-N 0 0 248.713 2.846 50 10 BFCARN Nc1ccc(NC(=O)c2ccccc2F)cc1 ZINC000019736661 342955375 /nfs/dbraw/zinc/95/53/75/342955375.db2.gz DRQLMGGEDKYWTF-UHFFFAOYSA-N 0 0 230.242 2.660 50 10 BFCARN [N-]=[N+]=NCC(=O)c1c[nH]c2ccccc12 ZINC000108412721 187208462 /nfs/dbraw/zinc/20/84/62/187208462.db2.gz RVGGCQYJQDRSGG-UHFFFAOYSA-N 0 0 200.201 2.661 50 10 BFCARN CC(=O)c1ccc([O-])c(C[NH+]2CCCCC2)c1 ZINC000020268105 342979706 /nfs/dbraw/zinc/97/97/06/342979706.db2.gz GHFAMDMJBIXKPC-UHFFFAOYSA-N 0 0 233.311 2.581 50 10 BFCARN CCOc1ccc(/N=N/N(C)C)c([N+](=O)[O-])c1 ZINC000004673115 343943005 /nfs/dbraw/zinc/94/30/05/343943005.db2.gz DNJJLFZWVABQHJ-VAWYXSNFSA-N 0 0 238.247 2.554 50 10 BFCARN Cc1ccc([C@@H](C)Nc2cnn(C)c2)c(O)c1C ZINC000157354151 178850690 /nfs/dbraw/zinc/85/06/90/178850690.db2.gz PWJFGRRKIPPPCE-LLVKDONJSA-N 0 0 245.326 2.916 50 10 BFCARN CC(=O)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000001529070 188274258 /nfs/dbraw/zinc/27/42/58/188274258.db2.gz WWMMJQWHEMLODX-UHFFFAOYSA-N 0 0 217.051 2.765 50 10 BFCARN CN(C)N=Nc1ccc(-c2c[nH]cn2)cc1 ZINC000252627372 364351553 /nfs/dbraw/zinc/35/15/53/364351553.db2.gz RSVRDBTVANQZQF-UHFFFAOYSA-N 0 0 215.260 2.637 50 10 BFCARN O=C(C(=O)c1ccsc1)c1ccsc1 ZINC000013671723 181853736 /nfs/dbraw/zinc/85/37/36/181853736.db2.gz JMJXLGSQHPIURJ-UHFFFAOYSA-N 0 0 222.290 2.875 50 10 BFCARN c1cc(COc2ccc(N3CCCC3)cc2)no1 ZINC000178195251 183354782 /nfs/dbraw/zinc/35/47/82/183354782.db2.gz XAKSRTYQGYAXMC-UHFFFAOYSA-N 0 0 244.294 2.854 50 10 BFCARN O=C1c2ccccc2C(=O)c2c(F)ccc(F)c21 ZINC000004343987 384058371 /nfs/dbraw/zinc/05/83/71/384058371.db2.gz DTNCXQHDOJRTCD-UHFFFAOYSA-N 0 0 244.196 2.740 50 10 BFCARN Cc1ccc(C)c(C=C2SC(=S)NC2=O)c1 ZINC000012407093 384318661 /nfs/dbraw/zinc/31/86/61/384318661.db2.gz MAJYXNRQWPLXHB-POHAHGRESA-N 0 0 249.360 2.792 50 10 BFCARN Cc1c(C(=O)CN=[N+]=[N-])c2ccccc2n1C ZINC000252499588 385651217 /nfs/dbraw/zinc/65/12/17/385651217.db2.gz SBVWRAIVDXGTMN-UHFFFAOYSA-N 0 0 228.255 2.980 50 10 BFCARN CC(C)OC(=O)c1ccc(/N=N/N(C)C)cc1 ZINC000001410307 167171390 /nfs/dbraw/zinc/17/13/90/167171390.db2.gz MVDBZWJNTZSUTA-BUHFOSPRSA-N 0 0 235.287 2.812 50 10 BFCARN COc1ccc(-n2c(C)cc(C=O)c2C)cc1 ZINC000002597440 175043773 /nfs/dbraw/zinc/04/37/73/175043773.db2.gz APTDNVFPUFIPJW-UHFFFAOYSA-N 0 0 229.279 2.915 50 10 BFCARN COc1ccc(CNc2cc(C)ccn2)c(O)c1 ZINC000000049027 175112696 /nfs/dbraw/zinc/11/26/96/175112696.db2.gz KKPAXNKEFGDYCM-UHFFFAOYSA-N 0 0 244.294 2.716 50 10 BFCARN COc1ccccc1C(=O)Nc1ccc(N)cc1 ZINC000007467992 175319000 /nfs/dbraw/zinc/31/90/00/175319000.db2.gz DWHPMVSHFXDMFN-UHFFFAOYSA-N 0 0 242.278 2.530 50 10 BFCARN C[C@@H](c1ccccc1)N1C(=O)CSC1=S ZINC000001041671 176020744 /nfs/dbraw/zinc/02/07/44/176020744.db2.gz KQSHNYSKESUNOZ-QMMMGPOBSA-N 0 0 237.349 2.608 50 10 BFCARN CC(C)(C)OC(=O)NCc1cc(F)ccc1O ZINC000261493395 534892449 /nfs/dbraw/zinc/89/24/49/534892449.db2.gz AGINBRUSUWGZLC-UHFFFAOYSA-N 0 0 241.262 2.556 50 10 BFCARN Cc1cc(C=O)c(C)n1-c1ccc(C)cn1 ZINC000004384383 178345294 /nfs/dbraw/zinc/34/52/94/178345294.db2.gz FEMPWCOWGBYEPQ-UHFFFAOYSA-N 0 0 214.268 2.610 50 10 BFCARN Cc1ccc(C=C2SC(=S)NC2=O)c(C)c1 ZINC000007155165 178356518 /nfs/dbraw/zinc/35/65/18/178356518.db2.gz FVAZWQJWDBXJSC-POHAHGRESA-N 0 0 249.360 2.792 50 10 BFCARN Nc1ccc(Oc2ccc(F)cc2)nc1 ZINC000000092681 342674183 /nfs/dbraw/zinc/67/41/83/342674183.db2.gz KJADQTVNOQCJCC-UHFFFAOYSA-N 0 0 204.204 2.595 50 10 BFCARN Nc1ccc2noc3c2c1C(=O)c1ccccc1-3 ZINC000000304756 342682864 /nfs/dbraw/zinc/68/28/64/342682864.db2.gz LDZUYVMGXVWEED-UHFFFAOYSA-N 0 0 236.230 2.621 50 10 BFCARN O=C1CSC(=S)N1c1ccc(Cl)cc1 ZINC000001045021 342696226 /nfs/dbraw/zinc/69/62/26/342696226.db2.gz JRWQAQZBEVDDQC-UHFFFAOYSA-N 0 0 243.740 2.705 50 10 BFCARN Nc1ccc(Oc2ccc3c(c2)OCO3)cc1 ZINC000004675949 342750232 /nfs/dbraw/zinc/75/02/32/342750232.db2.gz QPOCERUJLCNHEI-UHFFFAOYSA-N 0 0 229.235 2.790 50 10 BFCARN CCCC[N@H+](C)Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000023281852 343063224 /nfs/dbraw/zinc/06/32/24/343063224.db2.gz XZVFSEJMBXUCBM-UHFFFAOYSA-N 0 0 238.287 2.532 50 10 BFCARN Cc1ccc(C)n1-c1ccc(N)cc1C ZINC000000856715 187244763 /nfs/dbraw/zinc/24/47/63/187244763.db2.gz LAXJDTOMMNRYAE-UHFFFAOYSA-N 0 0 200.285 2.985 50 10 BFCARN Cc1ccccc1/C=C1\SC(=S)N(C)C1=O ZINC000012407068 179244872 /nfs/dbraw/zinc/24/48/72/179244872.db2.gz IUQSEAWMZCUHDN-YFHOEESVSA-N 0 0 249.360 2.826 50 10 BFCARN Nc1sccc1C(=O)c1ccccc1F ZINC000038886935 181820337 /nfs/dbraw/zinc/82/03/37/181820337.db2.gz BOVQHSNGZZKMTM-UHFFFAOYSA-N 0 0 221.256 2.700 50 10 BFCARN Oc1ccccc1CNc1nc2ccccc2[nH]1 ZINC000000285476 183303401 /nfs/dbraw/zinc/30/34/01/183303401.db2.gz OCDMDLRMBVJKCG-UHFFFAOYSA-N 0 0 239.278 2.881 50 10 BFCARN CNc1ccc(Cc2ccc(N)cc2)cc1 ZINC000000056956 383822115 /nfs/dbraw/zinc/82/21/15/383822115.db2.gz DEAOXXGXJLMFAS-UHFFFAOYSA-N 0 0 212.296 2.901 50 10 BFCARN CNc1cccc2c1C(=O)c1ccccc1C2=O ZINC000003873991 384032175 /nfs/dbraw/zinc/03/21/75/384032175.db2.gz SVTDYSXXLJYUTM-UHFFFAOYSA-N 0 0 237.258 2.504 50 10 BFCARN Cc1ccc(Oc2ccc(N)cn2)cc1 ZINC000008550321 384203811 /nfs/dbraw/zinc/20/38/11/384203811.db2.gz JUWMZRPFRFCQMN-UHFFFAOYSA-N 0 0 200.241 2.765 50 10 BFCARN Cc1cc(C(F)(F)F)nn1-c1ccc(N)cc1 ZINC000011920553 384301275 /nfs/dbraw/zinc/30/12/75/384301275.db2.gz HSVCQAYJONFPLU-UHFFFAOYSA-N 0 0 241.216 2.782 50 10 BFCARN Cc1ccn2cc(-c3ccc(O)c(O)c3)nc2c1 ZINC000000037306 384387085 /nfs/dbraw/zinc/38/70/85/384387085.db2.gz PMQZXEBSVASLTG-UHFFFAOYSA-N 0 0 240.262 2.721 50 10 BFCARN Cc1ccc(C)n1-c1cc(C(N)=O)ccc1C ZINC000004840381 385028616 /nfs/dbraw/zinc/02/86/16/385028616.db2.gz UGNCTVSWEUCFCB-UHFFFAOYSA-N 0 0 228.295 2.501 50 10 BFCARN 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COc1cccc(CNc2cc(C)ccn2)c1O ZINC000018285157 175268585 /nfs/dbraw/zinc/26/85/85/175268585.db2.gz HHJRCJJANAEWSL-UHFFFAOYSA-N 0 0 244.294 2.716 50 10 BFCARN COc1ccccc1NC(=S)c1ccccn1 ZINC000000495316 175336566 /nfs/dbraw/zinc/33/65/66/175336566.db2.gz OREJNXOEQZSRSB-UHFFFAOYSA-N 0 0 244.319 2.878 50 10 BFCARN [O-]c1cc(F)ccc1C[NH2+]C1CCCCC1 ZINC000261494298 526335053 /nfs/dbraw/zinc/33/50/53/526335053.db2.gz UMMCTLZGQOATJQ-UHFFFAOYSA-N 0 0 223.291 2.954 50 10 BFCARN Cc1cc(C=O)c(C)n1-c1ccc(O)cc1 ZINC000000446693 177950488 /nfs/dbraw/zinc/95/04/88/177950488.db2.gz YIRBZPNMDQECJX-UHFFFAOYSA-N 0 0 215.252 2.612 50 10 BFCARN Cc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1 ZINC000012341793 178356105 /nfs/dbraw/zinc/35/61/05/178356105.db2.gz SAFXQIFSQCIXGO-YFHOEESVSA-N 0 0 249.360 2.826 50 10 BFCARN COC(=O)c1sccc1Oc1ccc(N)cc1 ZINC000000168488 342678994 /nfs/dbraw/zinc/67/89/94/342678994.db2.gz QBMUTHMQUMANOV-UHFFFAOYSA-N 0 0 249.291 2.909 50 10 BFCARN Cc1cc(C=O)c(C)n1-c1cccc(O)c1 ZINC000004414078 342747717 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/nfs/dbraw/zinc/64/38/71/187643871.db2.gz UWUDDMSXXVKRBM-UHFFFAOYSA-N 0 0 200.241 2.765 50 10 BFCARN Cc1cccnc1NCc1ccccc1O ZINC000000394894 188272994 /nfs/dbraw/zinc/27/29/94/188272994.db2.gz OIQQRLRYXHZROE-UHFFFAOYSA-N 0 0 214.268 2.708 50 10 in-vitro BFCARN COc1ccc(CNc2cccc(C)n2)c(O)c1 ZINC000018284751 188280454 /nfs/dbraw/zinc/28/04/54/188280454.db2.gz ASCJKZJRMMAOKA-UHFFFAOYSA-N 0 0 244.294 2.716 50 10 BFCARN CC(C)CC(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000060678553 188302470 /nfs/dbraw/zinc/30/24/70/188302470.db2.gz BBTBVQKKUPKOBT-UHFFFAOYSA-N 0 0 248.370 2.757 50 10 BFCARN Cn1nnc2c(C(C)(C)C)cc(C(C)(C)C)c-2n1 ZINC000075260819 356928606 /nfs/dbraw/zinc/92/86/06/356928606.db2.gz AHZKXKNVQUEFPO-UHFFFAOYSA-N 0 0 246.358 2.910 50 10 BFCARN Nc1ccc(C[C@H]2c3ccccc3NC2=O)cc1 ZINC000000137110 181708830 /nfs/dbraw/zinc/70/88/30/181708830.db2.gz CKTWXAFQZGEACT-ZDUSSCGKSA-N 0 0 238.290 2.547 50 10 BFCARN Oc1cc(O)cc(/C=C\c2ccc(O)c(O)c2)c1 ZINC000005552326 183261098 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/nfs/dbraw/zinc/74/38/06/384743806.db2.gz OXMKRKMSNATACP-UHFFFAOYSA-N 0 0 246.310 2.565 50 10 BFCARN COC(=O)c1ccc(-n2c(C)ccc2C)cc1O ZINC000001406514 386284895 /nfs/dbraw/zinc/28/48/95/386284895.db2.gz REGPOQDITWHACV-UHFFFAOYSA-N 0 0 245.278 2.586 50 10 BFCARN [NH3+]Cc1cc(Cl)c2ccccc2c1O ZINC000027655996 387258113 /nfs/dbraw/zinc/25/81/13/387258113.db2.gz YDCQHJGVCARFQQ-UHFFFAOYSA-N 0 0 207.660 2.658 50 10 BFCARN CC1=NO[C@@H](c2ccccc2O)N(C)C1(C)C ZINC000019831265 388747642 /nfs/dbraw/zinc/74/76/42/388747642.db2.gz FTFVBRGOXRXKPU-LBPRGKRZSA-N 0 0 234.299 2.507 50 10 BFCARN Nc1ccc(N2CCc3ccccc3C2)cc1 ZINC000009237955 132319511 /nfs/dbraw/zinc/31/95/11/132319511.db2.gz JRZKTIUJSLMEHA-UHFFFAOYSA-N 0 0 224.307 2.832 50 10 BFCARN CC1CCC(NC(=O)C2=CC(=O)CS2)CC1 ZINC000101044148 168162792 /nfs/dbraw/zinc/16/27/92/168162792.db2.gz VGSGEWQZQBROGZ-UHFFFAOYSA-N 0 0 239.340 2.762 50 10 BFCARN CCOC(=O)[C@H](Sc1nccs1)C(C)C ZINC000150978951 170278682 /nfs/dbraw/zinc/27/86/82/170278682.db2.gz 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Nc1ccc(OCCOc2ccccc2)cc1 ZINC000002165121 342716478 /nfs/dbraw/zinc/71/64/78/342716478.db2.gz AEUZGHQIEXOKBD-UHFFFAOYSA-N 0 0 229.279 2.727 50 10 BFCARN Cc1cc(C=O)c(C)n1-c1ccccc1O ZINC000004414076 342747630 /nfs/dbraw/zinc/74/76/30/342747630.db2.gz GGKCNSFCOYBNFJ-UHFFFAOYSA-N 0 0 215.252 2.612 50 10 BFCARN CN1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000004579107 342749299 /nfs/dbraw/zinc/74/92/99/342749299.db2.gz WGWHJLDAXAFZNG-VQHVLOKHSA-N 0 0 235.333 2.518 50 10 BFCARN Nc1ccc(NCCc2ccccc2)cc1 ZINC000003885333 342738974 /nfs/dbraw/zinc/73/89/74/342738974.db2.gz YQDUTMLEOLCPDP-UHFFFAOYSA-N 0 0 212.296 2.923 50 10 BFCARN Nc1ccc(OCc2ccccc2F)cc1 ZINC000008703687 342803019 /nfs/dbraw/zinc/80/30/19/342803019.db2.gz ARKQSUYCILKUKZ-UHFFFAOYSA-N 0 0 217.243 2.987 50 10 BFCARN Nc1ccc(Oc2ccc([N+](=O)[O-])c(N)c2)cc1 ZINC000034129528 343265019 /nfs/dbraw/zinc/26/50/19/343265019.db2.gz ZHELWQKSRPWTPN-UHFFFAOYSA-N 0 0 245.238 2.552 50 10 BFCARN Nc1ccc(Oc2ccc(CO)cc2)cc1 ZINC000040710847 343408382 /nfs/dbraw/zinc/40/83/82/343408382.db2.gz QSCGURKEQTXOMK-UHFFFAOYSA-N 0 0 215.252 2.553 50 10 BFCARN CN(c1ccc(N)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000004708717 343973257 /nfs/dbraw/zinc/97/32/57/343973257.db2.gz MOBMMLPXRRUKSG-UHFFFAOYSA-N 0 0 243.266 2.945 50 10 BFCARN CN(C)c1ccc(/C=C/c2cccc[n+]2[O-])cc1 ZINC000004794404 344252265 /nfs/dbraw/zinc/25/22/65/344252265.db2.gz NDTJJMTVAYNUCL-DHZHZOJOSA-N 0 0 240.306 2.556 50 10 BFCARN Nc1ccc(Oc2ccc(O)cc2)cc1 ZINC000015446075 353131665 /nfs/dbraw/zinc/13/16/65/353131665.db2.gz GLZLLFXFYSNLKA-UHFFFAOYSA-N 0 0 201.225 2.767 50 10 BFCARN Oc1ccccc1[C@H]1CC(c2cccs2)=NN1 ZINC000003866568 188275203 /nfs/dbraw/zinc/27/52/03/188275203.db2.gz AVJNYXCUWZQCSR-SNVBAGLBSA-N 0 0 244.319 2.892 50 10 BFCARN O=C1NC(=S)C(=Cc2ccccc2)S1 ZINC000002490350 188335621 /nfs/dbraw/zinc/33/56/21/188335621.db2.gz ZXBRLSSWWJQDPF-SOFGYWHQSA-N 0 0 221.306 2.811 50 10 BFCARN CN(C)c1ccc(CNC(=O)CC(C)(C)C)cc1 ZINC000018215125 363512930 /nfs/dbraw/zinc/51/29/30/363512930.db2.gz AOHBRYVELXKQDO-UHFFFAOYSA-N 0 0 248.370 2.805 50 10 BFCARN Nc1ccc(Oc2ccccc2F)nc1 ZINC000000093343 181723351 /nfs/dbraw/zinc/72/33/51/181723351.db2.gz YAFQPQWPYSVBIY-UHFFFAOYSA-N 0 0 204.204 2.595 50 10 BFCARN O=C(c1ccccc1)c1cccc2c1NCC2 ZINC000000112743 182677440 /nfs/dbraw/zinc/67/74/40/182677440.db2.gz ZZOVZJBWXVZVLN-UHFFFAOYSA-N 0 0 223.275 2.886 50 10 BFCARN Oc1ccc(N=Nc2ccccn2)c(O)c1 ZINC000252626980 183275667 /nfs/dbraw/zinc/27/56/67/183275667.db2.gz RJNYNDHYSJRRDW-UHFFFAOYSA-N 0 0 215.212 2.908 50 10 BFCARN Cc1cc(-c2ccnc3c2ccn3C)cnc1N ZINC000072168726 384198287 /nfs/dbraw/zinc/19/82/87/384198287.db2.gz SKEWRYGRJPRPNE-UHFFFAOYSA-N 0 0 238.294 2.526 50 10 BFCARN CCN(CC)C(=O)/C=C/c1ccc(N(C)C)cc1 ZINC000058314646 384995286 /nfs/dbraw/zinc/99/52/86/384995286.db2.gz CDAPZFKTDUFOMS-FMIVXFBMSA-N 0 0 246.354 2.634 50 10 BFCARN CCOC(=O)[C@@H](CC)Sc1nccs1 ZINC000082760874 170250893 /nfs/dbraw/zinc/25/08/93/170250893.db2.gz NYYZTNVFSDJPFG-SSDOTTSWSA-N 0 0 231.342 2.577 50 10 BFCARN COC(=O)C1=C(C)Nc2ccc(C)cc2S1 ZINC000002484705 173516512 /nfs/dbraw/zinc/51/65/12/173516512.db2.gz OBDZJZFSLSGMJM-UHFFFAOYSA-N 0 0 235.308 2.917 50 10 BFCARN COc1ccc(C(=O)Nc2ccc(N)cc2)cc1 ZINC000000569995 175063932 /nfs/dbraw/zinc/06/39/32/175063932.db2.gz JFQKGZMJASBPNU-UHFFFAOYSA-N 0 0 242.278 2.530 50 10 BFCARN COc1cccc(CNc2ncccc2C)c1O ZINC000006452065 175268876 /nfs/dbraw/zinc/26/88/76/175268876.db2.gz GXMXZLPTBQXTLO-UHFFFAOYSA-N 0 0 244.294 2.716 50 10 BFCARN COc1ccccc1C(=O)C(=O)c1ccccc1 ZINC000001919977 175316557 /nfs/dbraw/zinc/31/65/57/175316557.db2.gz GMYGJQQKISOIHH-UHFFFAOYSA-N 0 0 240.258 2.761 50 10 biogenic BFCARN COc1ccccc1COc1ccc(N)cc1 ZINC000009239363 175331830 /nfs/dbraw/zinc/33/18/30/175331830.db2.gz VSEFRFWWZQQLTL-UHFFFAOYSA-N 0 0 229.279 2.856 50 10 BFCARN Cc1cc(C=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000002903811 177949451 /nfs/dbraw/zinc/94/94/51/177949451.db2.gz VPEWMYSPADRRBT-UHFFFAOYSA-N 0 0 244.250 2.815 50 10 BFCARN Nc1ccc(NC(=O)NC2CCCCC2)cc1 ZINC000000267427 342681543 /nfs/dbraw/zinc/68/15/43/342681543.db2.gz MBHQHCVQHAQQMY-UHFFFAOYSA-N 0 0 233.315 2.723 50 10 BFCARN Cc1cc(C=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000000308842 342682873 /nfs/dbraw/zinc/68/28/73/342682873.db2.gz QPFVKFZJNJFLCL-UHFFFAOYSA-N 0 0 243.262 2.635 50 10 BFCARN CN(C)c1ccc(CNc2ccccn2)cc1 ZINC000000617335 342690954 /nfs/dbraw/zinc/69/09/54/342690954.db2.gz WXQWZSULCDJOPQ-UHFFFAOYSA-N 0 0 227.311 2.760 50 10 BFCARN Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001620680 342705890 /nfs/dbraw/zinc/70/58/90/342705890.db2.gz ASAOLTVUTGZJST-UHFFFAOYSA-N 0 0 230.223 2.969 50 10 BFCARN Nc1ccc(N2CCN=C2c2cccs2)cc1 ZINC000011847810 342843793 /nfs/dbraw/zinc/84/37/93/342843793.db2.gz UTBPFNLMCJXQEC-UHFFFAOYSA-N 0 0 243.335 2.597 50 10 BFCARN O=[N+]([O-])c1ccc(/N=N/c2ncc[nH]2)cc1 ZINC000005125890 344955756 /nfs/dbraw/zinc/95/57/56/344955756.db2.gz HSQDXMYVPAIJNW-OUKQBFOZSA-N 0 0 217.188 2.733 50 10 BFCARN CCN1C(=O)/C(=C/c2ccco2)SC1=S ZINC000000988753 346427388 /nfs/dbraw/zinc/42/73/88/346427388.db2.gz NKTBMYLYHOYUOT-VURMDHGXSA-N 0 0 239.321 2.501 50 10 BFCARN Cc1ccccc1C(=O)Nc1ccc(N)cc1 ZINC000000306525 179252602 /nfs/dbraw/zinc/25/26/02/179252602.db2.gz FIIPAURDZWJJIB-UHFFFAOYSA-N 0 0 226.279 2.830 50 10 BFCARN Cc1ccc(C)n1-c1ccc2c[nH]nc2c1 ZINC000004025516 352512934 /nfs/dbraw/zinc/51/29/34/352512934.db2.gz LCYIHMQLJWZHFW-UHFFFAOYSA-N 0 0 211.268 2.970 50 10 BFCARN Nc1ccc(Oc2cccc(N)c2)cc1 ZINC000000403218 181724006 /nfs/dbraw/zinc/72/40/06/181724006.db2.gz ZBMISJGHVWNWTE-UHFFFAOYSA-N 0 0 200.241 2.643 50 10 BFCARN O=C1c2ccccc2-c2ccccc2C1=O ZINC000001529614 182713107 /nfs/dbraw/zinc/71/31/07/182713107.db2.gz YYVYAPXYZVYDHN-UHFFFAOYSA-N 0 0 208.216 2.733 50 10 in-vivo BFCARN Oc1ccc(N=Nc2ccccn2)c(O)c1 ZINC000100020159 183267902 /nfs/dbraw/zinc/26/79/02/183267902.db2.gz RJNYNDHYSJRRDW-BUHFOSPRSA-N 0 0 215.212 2.908 50 10 BFCARN Oc1ccccc1CNc1cccc2c[nH]nc21 ZINC000004629482 183303389 /nfs/dbraw/zinc/30/33/89/183303389.db2.gz BRWRSNLTTHPSNU-UHFFFAOYSA-N 0 0 239.278 2.881 50 10 BFCARN COC(=O)c1ccc(-n2c(C)ccc2C)cc1 ZINC000000171622 383839525 /nfs/dbraw/zinc/83/95/25/383839525.db2.gz FFRKCMKOLMHBCM-UHFFFAOYSA-N 0 0 229.279 2.881 50 10 BFCARN CN(C)c1ccc(/C=C/c2cc[n+]([O-])cc2)cc1 ZINC000000493763 384689199 /nfs/dbraw/zinc/68/91/99/384689199.db2.gz ZNBFFDGZGHFAOU-ONEGZZNKSA-N 0 0 240.306 2.556 50 10 BFCARN Cc1[nH]c2ccccc2c1C(=O)CN=[N+]=[N-] ZINC000252497156 385650122 /nfs/dbraw/zinc/65/01/22/385650122.db2.gz QABBFDPMMPHKCK-UHFFFAOYSA-N 0 0 214.228 2.969 50 10 BFCARN CC(=O)c1ccc(OCCCN=[N+]=[N-])cc1 ZINC000585671978 386693042 /nfs/dbraw/zinc/69/30/42/386693042.db2.gz KVKIRBNEWDFCHB-UHFFFAOYSA-N 0 0 219.244 2.968 50 10 BFCARN CN(C(=O)OC(C)(C)C)c1ccc(N)cc1 ZINC000034235878 172325759 /nfs/dbraw/zinc/32/57/59/172325759.db2.gz CPTVSMDBNANEBP-UHFFFAOYSA-N 0 0 222.288 2.640 50 10 BFCARN Cc1cc(CO)c(C)n1-c1ccccc1 ZINC000000479352 178046249 /nfs/dbraw/zinc/04/62/49/178046249.db2.gz WCSRYEKVFBXNCG-UHFFFAOYSA-N 0 0 201.269 2.586 50 10 BFCARN Cc1ccc(N2C(=O)CSC2=S)c(C)c1 ZINC000002284970 342718247 /nfs/dbraw/zinc/71/82/47/342718247.db2.gz LXGLQDSZOCUWKV-UHFFFAOYSA-N 0 0 237.349 2.668 50 10 BFCARN Cc1ccc(N2C(=O)CSC2=S)cc1C ZINC000001416655 342700457 /nfs/dbraw/zinc/70/04/57/342700457.db2.gz RQSGHHTVESBMTR-UHFFFAOYSA-N 0 0 237.349 2.668 50 10 BFCARN Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004981543 342755544 /nfs/dbraw/zinc/75/55/44/342755544.db2.gz XHVFCOOFJKCIAP-UHFFFAOYSA-N 0 0 229.239 2.921 50 10 BFCARN CCc1ccc(C=C2SC(=S)NC2=O)cc1 ZINC000012406716 342851487 /nfs/dbraw/zinc/85/14/87/342851487.db2.gz SVXDHPADAXBMFB-YFHOEESVSA-N 0 0 249.360 2.738 50 10 in-vitro BFCARN Nc1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC000016401073 342910538 /nfs/dbraw/zinc/91/05/38/342910538.db2.gz GXGWMNAUQNALTP-UHFFFAOYSA-N 0 0 230.242 2.660 50 10 BFCARN CC1=NO[C@H](c2ccccc2O)N(C)C1(C)C ZINC000019831263 133452343 /nfs/dbraw/zinc/45/23/43/133452343.db2.gz FTFVBRGOXRXKPU-GFCCVEGCSA-N 0 0 234.299 2.507 50 10 BFCARN Cc1ccc(C)n1-c1ccc2c(c1)OCO2 ZINC000000378448 178509392 /nfs/dbraw/zinc/50/93/92/178509392.db2.gz MZAURJBWDLNTBD-UHFFFAOYSA-N 0 0 215.252 2.823 50 10 BFCARN Nc1ccc(NC(=O)N2CCCCCC2)cc1 ZINC000035407550 343296320 /nfs/dbraw/zinc/29/63/20/343296320.db2.gz ILPXREVDYHLSSN-UHFFFAOYSA-N 0 0 233.315 2.677 50 10 BFCARN CCC1=N[C@H](c2ccccc2O)N(O)C1(C)C ZINC000019607472 168510047 /nfs/dbraw/zinc/51/00/47/168510047.db2.gz RPGRKXMLSJBZEO-LBPRGKRZSA-N 0 0 234.299 2.725 50 10 BFCARN Cc1cccc(N2C(=O)CSC2=S)c1C ZINC000001221188 179120825 /nfs/dbraw/zinc/12/08/25/179120825.db2.gz FVQWFYNWBZZMII-UHFFFAOYSA-N 0 0 237.349 2.668 50 10 BFCARN O=C(c1ccc(Cl)cc1)c1ccc(O)c(O)c1 ZINC000022005628 350064368 /nfs/dbraw/zinc/06/43/68/350064368.db2.gz SYNNFRPIIUNOHK-UHFFFAOYSA-N 0 0 248.665 2.982 50 10 BFCARN CN1C(=O)/C(=C/c2ccsc2)SC1=S ZINC000001059583 350998594 /nfs/dbraw/zinc/99/85/94/350998594.db2.gz IQNKLDAUEWGKLV-DAXSKMNVSA-N 0 0 241.362 2.579 50 10 BFCARN N=c1sccn1/N=N/c1ccccc1 ZINC000005215104 181212021 /nfs/dbraw/zinc/21/20/21/181212021.db2.gz PZZWFOVIDYNSBR-HDNPOCAZSA-N 0 0 204.258 2.576 50 10 BFCARN O=C1c2ccccc2C(=O)c2cc(F)ccc21 ZINC000003896048 182845374 /nfs/dbraw/zinc/84/53/74/182845374.db2.gz LFZBKGLFBCHVMF-UHFFFAOYSA-N 0 0 226.206 2.601 50 10 BFCARN Nc1sccc1C(=O)Nc1ccccc1 ZINC000000334352 383856123 /nfs/dbraw/zinc/85/61/23/383856123.db2.gz DVCRVYBBYYJJST-UHFFFAOYSA-N 0 0 218.281 2.583 50 10 BFCARN COC(=O)C(=C(C)C)c1ccc(N(C)C)cc1 ZINC000000136619 383832742 /nfs/dbraw/zinc/83/27/42/383832742.db2.gz ZNVKBXBLBSCHDQ-UHFFFAOYSA-N 0 0 233.311 2.719 50 10 BFCARN Cc1cc(C)c2c(c1)CC(C)(C)C(=O)C2=O ZINC000002144628 383951068 /nfs/dbraw/zinc/95/10/68/383951068.db2.gz VMBYPSXFGMSMNS-UHFFFAOYSA-N 0 0 216.280 2.638 50 10 biogenic BFCARN CCN(CC)c1ccc(/C=C/[N+](=O)[O-])cc1 ZINC000002566598 383976651 /nfs/dbraw/zinc/97/66/51/383976651.db2.gz AATYCRRVMKWSAC-MDZDMXLPSA-N 0 0 220.272 2.780 50 10 BFCARN Cc1ccc(C)c(C=C2SC(=S)NC2=O)c1 ZINC000012407090 384319907 /nfs/dbraw/zinc/31/99/07/384319907.db2.gz MAJYXNRQWPLXHB-UXBLZVDNSA-N 0 0 249.360 2.792 50 10 BFCARN Nc1ncccc1OCc1cccc(Cl)c1 ZINC000020483725 384619385 /nfs/dbraw/zinc/61/93/85/384619385.db2.gz FHXFIGNXAAISEC-UHFFFAOYSA-N 0 0 234.686 2.896 50 10 BFCARN CCOc1ccc(NNC2=C(N)N=NC2=O)cc1 ZINC000101472159 384673989 /nfs/dbraw/zinc/67/39/89/384673989.db2.gz HDAXRXYMBWSCML-BUHFOSPRSA-N 0 0 247.258 2.512 50 10 BFCARN CC(C)(C)OC(=O)N1CCc2cccc(O)c2C1 ZINC000085210635 384929033 /nfs/dbraw/zinc/92/90/33/384929033.db2.gz XRFYCODXEUSTFU-UHFFFAOYSA-N 0 0 249.310 2.685 50 10 BFCARN O=[N+]([O-])c1ccc(Sc2nccs2)nc1 ZINC000048894116 385440946 /nfs/dbraw/zinc/44/09/46/385440946.db2.gz BDYNZZSJXSTWDB-UHFFFAOYSA-N 0 0 239.281 2.598 50 10 BFCARN CC(C)(C)OC(=O)N1Cc2cccc(O)c2C1 ZINC000148971175 388684689 /nfs/dbraw/zinc/68/46/89/388684689.db2.gz KAWGDHUTSZFFIP-UHFFFAOYSA-N 0 0 235.283 2.643 50 10 BFCARN CC(C)c1nccn1Cc1ccc(N)cc1 ZINC000004632173 167694497 /nfs/dbraw/zinc/69/44/97/167694497.db2.gz UYBAXMHGHXDYJI-UHFFFAOYSA-N 0 0 215.300 2.637 50 10 BFCARN CCC(C)(C)NC(=O)CSc1nccs1 ZINC000060741346 521322546 /nfs/dbraw/zinc/32/25/46/521322546.db2.gz CLZMKMPXXCSQHO-UHFFFAOYSA-N 0 0 244.385 2.540 50 10 BFCARN CC/C(C)=C1/SC(N2CCCCC2)=NC1=O ZINC000000455909 642778468 /nfs/dbraw/zinc/77/84/68/642778468.db2.gz WADQBGNRXUMAQJ-MDZDMXLPSA-N 0 0 238.356 2.786 50 10 BFCARN Nc1ccc(NC(=O)c2ccccc2)cc1 ZINC000000123070 342675674 /nfs/dbraw/zinc/67/56/74/342675674.db2.gz GTTFJYUWPUKXJH-UHFFFAOYSA-N 0 0 212.252 2.521 50 10 in-vitro BFCARN Nc1ccc(NC(=O)c2cccs2)cc1 ZINC000000157515 342678123 /nfs/dbraw/zinc/67/81/23/342678123.db2.gz JAANUULEQHTUGY-UHFFFAOYSA-N 0 0 218.281 2.583 50 10 BFCARN Nc1ccc(-n2nncc2-c2ccccc2)cc1 ZINC000000275686 342682099 /nfs/dbraw/zinc/68/20/99/342682099.db2.gz FKXSKUWASSDIAV-UHFFFAOYSA-N 0 0 236.278 2.517 50 10 BFCARN Cc1ccc(C)n1-c1cc(N)ccc1C ZINC000000856716 342693664 /nfs/dbraw/zinc/69/36/64/342693664.db2.gz RKORJKONKLIMLO-UHFFFAOYSA-N 0 0 200.285 2.985 50 10 BFCARN CCN1C(=O)C(=C2CCCC2)SC1=S ZINC000001505464 342702033 /nfs/dbraw/zinc/70/20/33/342702033.db2.gz NSLKFEKGABUJFH-UHFFFAOYSA-N 0 0 227.354 2.695 50 10 BFCARN COC(=O)C1=C(C)Nc2ccccc2S1 ZINC000004045566 342741236 /nfs/dbraw/zinc/74/12/36/342741236.db2.gz HABUAUOEGULWTO-UHFFFAOYSA-N 0 0 221.281 2.609 50 10 BFCARN CN1C(=O)/C(=C\c2ccsc2)SC1=S ZINC000004482053 342748390 /nfs/dbraw/zinc/74/83/90/342748390.db2.gz IQNKLDAUEWGKLV-QPJJXVBHSA-N 0 0 241.362 2.579 50 10 BFCARN Cc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000003845299 342738235 /nfs/dbraw/zinc/73/82/35/342738235.db2.gz NJWGQARXZDRHCD-UHFFFAOYSA-N 0 0 222.243 2.770 50 10 biogenic,in-vitro BFCARN Cc1cc(C=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000005066689 342757482 /nfs/dbraw/zinc/75/74/82/342757482.db2.gz PGDZGAUIBGMQFD-UHFFFAOYSA-N 0 0 244.250 2.815 50 10 BFCARN Nc1ccc(OCc2cccc(F)c2)cc1 ZINC000009239365 342810966 /nfs/dbraw/zinc/81/09/66/342810966.db2.gz LMKDKHDGVBPEKI-UHFFFAOYSA-N 0 0 217.243 2.987 50 10 BFCARN Nc1ccc(OCC(F)(F)C(F)F)cc1 ZINC000012397677 342851249 /nfs/dbraw/zinc/85/12/49/342851249.db2.gz KKCMSTXDCCRVAH-UHFFFAOYSA-N 0 0 223.169 2.548 50 10 BFCARN Cc1ccsc1C=C1SC(=S)NC1=O ZINC000012406692 342851579 /nfs/dbraw/zinc/85/15/79/342851579.db2.gz BPDHNUJGWAMQFM-DAXSKMNVSA-N 0 0 241.362 2.545 50 10 BFCARN Nc1ccc(CC(=O)Nc2ccccc2F)cc1 ZINC000019262442 342944456 /nfs/dbraw/zinc/94/44/56/342944456.db2.gz PCPMDOZKHIZXMK-UHFFFAOYSA-N 0 0 244.269 2.589 50 10 BFCARN Nc1ccc(CSc2ccccn2)cc1 ZINC000019846375 342959996 /nfs/dbraw/zinc/95/99/96/342959996.db2.gz GMHSUJQBWXRQHK-UHFFFAOYSA-N 0 0 216.309 2.956 50 10 BFCARN Cc1cccc(NCc2ccccc2O)n1 ZINC000019094265 179149860 /nfs/dbraw/zinc/14/98/60/179149860.db2.gz AEENCSHKTVTKMV-UHFFFAOYSA-N 0 0 214.268 2.708 50 10 BFCARN CC(C)=CCOC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000001531861 190972055 /nfs/dbraw/zinc/97/20/55/190972055.db2.gz TTYOHMFLCXENHR-GQCTYLIASA-N 0 0 248.278 2.620 50 10 endogenous,in-man BFCARN Cc1nc(-c2ccc(O)c(O)c2)cs1 ZINC000000384355 179865052 /nfs/dbraw/zinc/86/50/52/179865052.db2.gz NAJCJNKRIQETEO-UHFFFAOYSA-N 0 0 207.254 2.530 50 10 BFCARN Cc1ccc2nc(-c3ccc(O)c(O)c3)cn2c1 ZINC000000069987 188098573 /nfs/dbraw/zinc/09/85/73/188098573.db2.gz BHRXRNFQFJCZDC-UHFFFAOYSA-N 0 0 240.262 2.721 50 10 BFCARN NC(=O)C=C1c2ccccc2CCc2ccccc21 ZINC000000398495 181218077 /nfs/dbraw/zinc/21/80/77/181218077.db2.gz TYQJTQLERZPWEK-UHFFFAOYSA-N 0 0 249.313 2.702 50 10 BFCARN CCOC(=O)/N=N/c1ccc([N+](=O)[O-])cc1 ZINC000138164919 491116112 /nfs/dbraw/zinc/11/61/12/491116112.db2.gz SWICEYZTMOQRLG-ZHACJKMWSA-N 0 0 223.188 2.835 50 10 BFCARN Nc1ccc(Oc2ccc(F)cc2F)nc1 ZINC000000092651 181724171 /nfs/dbraw/zinc/72/41/71/181724171.db2.gz YXBJKFLKYCEHCM-UHFFFAOYSA-N 0 0 222.194 2.734 50 10 BFCARN Nc1sccc1C(=O)Nc1ccccc1F ZINC000016971868 181820782 /nfs/dbraw/zinc/82/07/82/181820782.db2.gz SCJDSQKLUAMCRD-UHFFFAOYSA-N 0 0 236.271 2.722 50 10 BFCARN Oc1ccccc1CNc1ccc2cn[nH]c2c1 ZINC000096781091 183303117 /nfs/dbraw/zinc/30/31/17/183303117.db2.gz GTCHVSFRVNLLMH-UHFFFAOYSA-N 0 0 239.278 2.881 50 10 BFCARN Cc1cc(C(F)(F)F)n(-c2ccc(N)cc2)n1 ZINC000000117158 383829107 /nfs/dbraw/zinc/82/91/07/383829107.db2.gz PXGORNNIVKDFSH-UHFFFAOYSA-N 0 0 241.216 2.782 50 10 BFCARN Nc1ccc(N2CCC(F)(F)CC2)cc1 ZINC000095644334 384387702 /nfs/dbraw/zinc/38/77/02/384387702.db2.gz DOMCPPNXYDFOQU-UHFFFAOYSA-N 0 0 212.243 2.504 50 10 BFCARN Cc1ccnc(NCc2ccccc2O)c1 ZINC000019094108 384510064 /nfs/dbraw/zinc/51/00/64/384510064.db2.gz VQKDOWCHFDCYAG-UHFFFAOYSA-N 0 0 214.268 2.708 50 10 BFCARN COC(=O)C(=Cc1ccc(OC)cc1)N=[N+]=[N-] ZINC000104067869 384796377 /nfs/dbraw/zinc/79/63/77/384796377.db2.gz ZKCMUJJJOWHRBB-JXMROGBWSA-N 0 0 233.227 2.519 50 10 BFCARN CC(=O)c1c(C)cc2n1CCn1c(C)ccc1-2 ZINC000000517881 385394717 /nfs/dbraw/zinc/39/47/17/385394717.db2.gz CAGZAEKUXUKJAP-UHFFFAOYSA-N 0 0 228.295 2.790 50 10 biogenic BFCARN CC(C)=C1C(C)=NN(c2ccccc2)C1=O ZINC000000194312 168135358 /nfs/dbraw/zinc/13/53/58/168135358.db2.gz ZSQBZSXNYJOIQD-UHFFFAOYSA-N 0 0 214.268 2.746 50 10 BFCARN CCNc1cc(C)nc(Nc2ccc(N)cc2)n1 ZINC000206580257 170171928 /nfs/dbraw/zinc/17/19/28/170171928.db2.gz MEMYSJAMLSAIFE-UHFFFAOYSA-N 0 0 243.314 2.543 50 10 BFCARN CCc1ccc(/N=N/c2c(N)n[nH]c2N)cc1 ZINC000101637769 171782512 /nfs/dbraw/zinc/78/25/12/171782512.db2.gz VGQGKGZUPHDZDD-CCEZHUSRSA-N 0 0 230.275 2.552 50 10 BFCARN CN1c2ccccc2/C(=C\c2cccnc2)C1=O ZINC000006949916 172958756 /nfs/dbraw/zinc/95/87/56/172958756.db2.gz NOMFLOHGSFPOBN-UKTHLTGXSA-N 0 0 236.274 2.599 50 10 BFCARN COC(=O)c1ccc(Oc2ccc(N)cc2)cc1 ZINC000009239354 173887625 /nfs/dbraw/zinc/88/76/25/173887625.db2.gz DKBOFXZTTWKXQL-UHFFFAOYSA-N 0 0 243.262 2.848 50 10 BFCARN COc1cccc(CNc2ccc(C)cn2)c1O ZINC000000403769 175268766 /nfs/dbraw/zinc/26/87/66/175268766.db2.gz RJUJGDVUIMLRKF-UHFFFAOYSA-N 0 0 244.294 2.716 50 10 BFCARN CC(C)OC(=O)/N=N/C(=O)OC(C)C ZINC000012359970 519742439 /nfs/dbraw/zinc/74/24/39/519742439.db2.gz VVWRJUBEIPHGQF-MDZDMXLPSA-N 0 0 202.210 2.529 50 10 BFCARN Cc1ccc(C)n1-c1ccc(C)c(N)c1 ZINC000009239663 178346141 /nfs/dbraw/zinc/34/61/41/178346141.db2.gz MBMCDTHUOFTHRR-UHFFFAOYSA-N 0 0 200.285 2.985 50 10 BFCARN O=C1NC(=S)SC1=Cc1ccccc1F ZINC000012341770 342849308 /nfs/dbraw/zinc/84/93/08/342849308.db2.gz PPZBKJKFBVRKKK-VMPITWQZSA-N 0 0 239.296 2.726 50 10 BFCARN CCc1ccc(C=C2SC(=S)NC2=O)cc1 ZINC000012406714 342851502 /nfs/dbraw/zinc/85/15/02/342851502.db2.gz SVXDHPADAXBMFB-JXMROGBWSA-N 0 0 249.360 2.738 50 10 in-vitro BFCARN CN(CCOc1ccc(N)cc1)c1ccccc1 ZINC000014630123 342883119 /nfs/dbraw/zinc/88/31/19/342883119.db2.gz YAXQQMOLTHUHEX-UHFFFAOYSA-N 0 0 242.322 2.784 50 10 BFCARN Cc1[nH]nc(N)c1N=Nc1ccc([N+](=O)[O-])cc1 ZINC000004016740 398327809 /nfs/dbraw/zinc/32/78/09/398327809.db2.gz WTZSZFFARNNNOV-BUHFOSPRSA-N 0 0 246.230 2.624 50 10 BFCARN CC(=O)c1ccc([O-])c(C[NH+]2CCCCCC2)c1 ZINC000020284675 342980676 /nfs/dbraw/zinc/98/06/76/342980676.db2.gz FKIXZQZCCCURAH-UHFFFAOYSA-N 0 0 247.338 2.971 50 10 BFCARN Nc1ccc(Oc2ccnc(Cl)n2)cc1 ZINC000020358088 342983502 /nfs/dbraw/zinc/98/35/02/342983502.db2.gz YDCZDHZFURASCQ-UHFFFAOYSA-N 0 0 221.647 2.505 50 10 BFCARN Nc1ccc(CC[C@H](O)c2ccccc2)cc1 ZINC000039224857 343387457 /nfs/dbraw/zinc/38/74/57/343387457.db2.gz OVGFAPZFIPZNPL-HNNXBMFYSA-N 0 0 227.307 2.935 50 10 BFCARN Nc1ccc(Nc2ccccc2[N+](=O)[O-])cc1 ZINC000019511313 343565693 /nfs/dbraw/zinc/56/56/93/343565693.db2.gz PABVMKMWZAGWIU-UHFFFAOYSA-N 0 0 229.239 2.921 50 10 BFCARN Cc1cccc(/C=C2/SC(=S)N(C)C2=O)c1 ZINC000002053572 179002601 /nfs/dbraw/zinc/00/26/01/179002601.db2.gz JGWDVGVIKVARIF-JXMROGBWSA-N 0 0 249.360 2.826 50 10 BFCARN Cc1cccc(N2C(=O)[C@H](C)SC2=S)c1 ZINC000003622074 179122662 /nfs/dbraw/zinc/12/26/62/179122662.db2.gz MEBYPABBRRKTFH-QMMMGPOBSA-N 0 0 237.349 2.748 50 10 BFCARN Cc1ccc(C)n1-c1ccc2c(c1)COC2=O ZINC000001079645 351003457 /nfs/dbraw/zinc/00/34/57/351003457.db2.gz DBFOQIDXYBNUJO-UHFFFAOYSA-N 0 0 227.263 2.765 50 10 BFCARN Oc1ccc(CNc2ccc(O)cc2)cc1 ZINC000000572480 183271931 /nfs/dbraw/zinc/27/19/31/183271931.db2.gz FDPUCXYAONEARI-UHFFFAOYSA-N 0 0 215.252 2.710 50 10 BFCARN Oc1ccccc1CNc1ccc2c(c1)OCO2 ZINC000009338777 183303453 /nfs/dbraw/zinc/30/34/53/183303453.db2.gz QCGXHTPXYBLLOW-UHFFFAOYSA-N 0 0 243.262 2.733 50 10 BFCARN S=Cc1c2ccccc2n2c1NCCC2 ZINC000003160834 183313308 /nfs/dbraw/zinc/31/33/08/183313308.db2.gz IDMJRUZLYXUYAU-UHFFFAOYSA-N 0 0 216.309 2.805 50 10 BFCARN O=C(C(=O)c1ccccc1)c1ccccc1 ZINC000001672966 383920900 /nfs/dbraw/zinc/92/09/00/383920900.db2.gz WURBFLDFSFBTLW-UHFFFAOYSA-N 0 0 210.232 2.752 50 10 in-vivo,metabolite BFCARN O=C1NC(=S)C(=Cc2ccccc2F)S1 ZINC000012407134 384318735 /nfs/dbraw/zinc/31/87/35/384318735.db2.gz FSHHQNXYNQINPA-VMPITWQZSA-N 0 0 239.296 2.950 50 10 BFCARN O=C(C(=O)c1ccccc1)c1cccs1 ZINC000002813359 384672276 /nfs/dbraw/zinc/67/22/76/384672276.db2.gz XRKPGGCWIIXZNF-UHFFFAOYSA-N 0 0 216.261 2.814 50 10 BFCARN O=C1NC(=S)C(=Cc2ccccc2F)S1 ZINC000001217744 384837031 /nfs/dbraw/zinc/83/70/31/384837031.db2.gz FSHHQNXYNQINPA-YVMONPNESA-N 0 0 239.296 2.950 50 10 BFCARN Cc1ccc([C@H](C)Nc2cnn(C)c2)c(O)c1C ZINC000157354276 385498720 /nfs/dbraw/zinc/49/87/20/385498720.db2.gz PWJFGRRKIPPPCE-NSHDSACASA-N 0 0 245.326 2.916 50 10 BFCARN O=c1[nH]n(N=Nc2ccccc2)c2ccccc12 ZINC000254828194 387345755 /nfs/dbraw/zinc/34/57/55/387345755.db2.gz GMAVKWXBUMBMOF-UHFFFAOYSA-N 0 0 238.250 2.877 50 10 BFCARN CSC(=S)NCc1ccc(C)cc1 ZINC000004105408 388575201 /nfs/dbraw/zinc/57/52/01/388575201.db2.gz QWNYWOCCYWORJB-UHFFFAOYSA-N 0 0 211.355 2.733 50 10 BFCARN COc1ccccc1-n1c(C)cc(C=O)c1C ZINC000000858761 175312909 /nfs/dbraw/zinc/31/29/09/175312909.db2.gz LJUKIOLDWAYBCI-UHFFFAOYSA-N 0 0 229.279 2.915 50 10 BFCARN Cc1cc(CO)c(C)n1-c1ccccc1F ZINC000000479345 178046039 /nfs/dbraw/zinc/04/60/39/178046039.db2.gz FNHHPNKGIUSJRW-UHFFFAOYSA-N 0 0 219.259 2.726 50 10 BFCARN Cc1cc([N+](=O)[O-])cc2c1NC[C@H]1CC=C[C@H]21 ZINC000004132661 178271100 /nfs/dbraw/zinc/27/11/00/178271100.db2.gz IABOMDLOTCVEFQ-KOLCDFICSA-N 0 0 230.267 2.988 50 10 BFCARN COC(=O)c1ccccc1Oc1ccc(N)cc1 ZINC000000168899 342678937 /nfs/dbraw/zinc/67/89/37/342678937.db2.gz FXHKMQZPYDWTCS-UHFFFAOYSA-N 0 0 243.262 2.848 50 10 BFCARN Nc1nccc(-c2ccc(-n3cccc3)cc2)n1 ZINC000002384384 342719588 /nfs/dbraw/zinc/71/95/88/342719588.db2.gz VBADHXGDEDXSBS-UHFFFAOYSA-N 0 0 236.278 2.517 50 10 BFCARN O=C1NN=C(c2ccccc2)/C1=C/c1ccccc1 ZINC000004566736 342749129 /nfs/dbraw/zinc/74/91/29/342749129.db2.gz QPKVHLKMOGVBHB-KAMYIIQDSA-N 0 0 248.285 2.604 50 10 BFCARN Cc1ccc([N+](=O)[O-])c2c1NC[C@H]1CC=C[C@H]21 ZINC000004859597 342753468 /nfs/dbraw/zinc/75/34/68/342753468.db2.gz HOVOLANUPUAQIQ-ZJUUUORDSA-N 0 0 230.267 2.988 50 10 BFCARN Cc1ccc(C)n1-c1ccc(N)c(C)c1 ZINC000004904046 342754096 /nfs/dbraw/zinc/75/40/96/342754096.db2.gz XDFOPWHDXDNRRD-UHFFFAOYSA-N 0 0 200.285 2.985 50 10 BFCARN O=C1NC(=S)S/C1=C/C=C/c1ccccc1 ZINC000012406705 342851460 /nfs/dbraw/zinc/85/14/60/342851460.db2.gz FPSVMWLWFSURME-DAAQNPAKSA-N 0 0 247.344 2.732 50 10 BFCARN Nc1ccc(CN2CCc3ccccc32)cc1 ZINC000020191870 342975707 /nfs/dbraw/zinc/97/57/07/342975707.db2.gz YRCYUXVUZBJHOT-UHFFFAOYSA-N 0 0 224.307 2.832 50 10 BFCARN Cc1csc(Nc2ccc(N)cc2)n1 ZINC000019486320 179790976 /nfs/dbraw/zinc/79/09/76/179790976.db2.gz QQTIBNSKYMVQSQ-UHFFFAOYSA-N 0 0 205.286 2.777 50 10 BFCARN Oc1ccccc1[C@@H]1CC(c2cccs2)=NN1 ZINC000003866567 352381216 /nfs/dbraw/zinc/38/12/16/352381216.db2.gz AVJNYXCUWZQCSR-JTQLQIEISA-N 0 0 244.319 2.892 50 10 BFCARN CC(C)(C)C(N)=C1C(=O)c2ccccc2C1=O ZINC000100943283 188150042 /nfs/dbraw/zinc/15/00/42/188150042.db2.gz UEXLANGUMDSWMK-UHFFFAOYSA-N 0 0 229.279 2.748 50 10 BFCARN CN(C)c1ccc(CNC(=O)C2CCCC2)cc1 ZINC000008170801 372464704 /nfs/dbraw/zinc/46/47/04/372464704.db2.gz YQGFDRAGKJXVHL-UHFFFAOYSA-N 0 0 246.354 2.559 50 10 BFCARN Oc1ccc(N=Nc2nccs2)c(O)c1 ZINC000100019645 183267955 /nfs/dbraw/zinc/26/79/55/183267955.db2.gz SHNIKUXMZFPPCS-VAWYXSNFSA-N 0 0 221.241 2.970 50 10 BFCARN Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1 ZINC000000014036 183260916 /nfs/dbraw/zinc/26/09/16/183260916.db2.gz 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2.725 50 10 BFCARN c1csc(Sc2ccc3nccnc3n2)n1 ZINC000095395444 388765222 /nfs/dbraw/zinc/76/52/22/388765222.db2.gz FHWSDFASBRXXQS-UHFFFAOYSA-N 0 0 246.320 2.633 50 10 BFCARN CCOc1ccc(N(C)CCCCCO)cc1 ZINC000096417907 388818397 /nfs/dbraw/zinc/81/83/97/388818397.db2.gz NDNIHKFTANYIML-UHFFFAOYSA-N 0 0 237.343 2.684 50 10 BFCARN CCN(CC)/N=N/c1cccc(NC(C)=O)c1 ZINC000013111946 169744327 /nfs/dbraw/zinc/74/43/27/169744327.db2.gz VIYMKBVVZGUMIN-CCEZHUSRSA-N 0 0 234.303 2.986 50 10 BFCARN CCN(CC)c1ccc(/C=C\[N+](=O)[O-])cc1 ZINC000032236541 169803509 /nfs/dbraw/zinc/80/35/09/169803509.db2.gz AATYCRRVMKWSAC-KTKRTIGZSA-N 0 0 220.272 2.780 50 10 BFCARN COc1ccc(/N=N/c2ncc[nH]2)cc1 ZINC000018192349 175050076 /nfs/dbraw/zinc/05/00/76/175050076.db2.gz GHJIVLLAXYDUGK-BUHFOSPRSA-N 0 0 202.217 2.834 50 10 BFCARN Cc1cc(CO)c(C)n1-c1ccc(F)cc1 ZINC000000470722 178046348 /nfs/dbraw/zinc/04/63/48/178046348.db2.gz RXDPKDMALDFFCU-UHFFFAOYSA-N 0 0 219.259 2.726 50 10 BFCARN Cc1cc2c(cc1F)C(=O)c1ccccc1C2=O ZINC000004320870 178289010 /nfs/dbraw/zinc/28/90/10/178289010.db2.gz BSECJSWVSGHBCZ-UHFFFAOYSA-N 0 0 240.233 2.910 50 10 biogenic BFCARN Cc1ccc(C=C2SC(=S)NC2=O)s1 ZINC000012341790 178355833 /nfs/dbraw/zinc/35/58/33/178355833.db2.gz ZULTYRGYZCNJJU-QPJJXVBHSA-N 0 0 241.362 2.545 50 10 BFCARN CC(C)(C)OC(=O)Nc1ccc(N)cc1 ZINC000000057559 342672136 /nfs/dbraw/zinc/67/21/36/342672136.db2.gz WIVYTYZCVWHWSH-UHFFFAOYSA-N 0 0 208.261 2.616 50 10 BFCARN Cc1ccsc1C=C1SC(=S)NC1=O ZINC000002573477 342725007 /nfs/dbraw/zinc/72/50/07/342725007.db2.gz BPDHNUJGWAMQFM-QPJJXVBHSA-N 0 0 241.362 2.957 50 10 BFCARN Nc1ccc(Cn2cnc3ccccc32)cc1 ZINC000019262201 342944562 /nfs/dbraw/zinc/94/45/62/342944562.db2.gz NONUWTMEUPNZCI-UHFFFAOYSA-N 0 0 223.279 2.667 50 10 BFCARN COc1cc(C)ccc1Oc1ccc(N)cn1 ZINC000019277462 342945000 /nfs/dbraw/zinc/94/50/00/342945000.db2.gz BEJOVMLJXBGSSQ-UHFFFAOYSA-N 0 0 230.267 2.773 50 10 BFCARN Nc1ccc(Oc2cccc(F)c2)nc1 ZINC000022216030 343044407 /nfs/dbraw/zinc/04/44/07/343044407.db2.gz ZEDOBTDHLFLYOX-UHFFFAOYSA-N 0 0 204.204 2.595 50 10 BFCARN Nc1ccc(CNc2ccccc2[N+](=O)[O-])cc1 ZINC000043828221 343485380 /nfs/dbraw/zinc/48/53/80/343485380.db2.gz QEAGCPNOFGQAGP-UHFFFAOYSA-N 0 0 243.266 2.789 50 10 BFCARN CSc1ncc(-c2ccccc2)n1C ZINC000008793574 346302113 /nfs/dbraw/zinc/30/21/13/346302113.db2.gz LSLHTSZRWOOYPM-UHFFFAOYSA-N 0 0 204.298 2.809 50 10 BFCARN Cc1cccc(N2C(=O)[C@@H](C)SC2=S)c1 ZINC000003622072 179122386 /nfs/dbraw/zinc/12/23/86/179122386.db2.gz MEBYPABBRRKTFH-MRVPVSSYSA-N 0 0 237.349 2.748 50 10 BFCARN Cc1ccccc1/C=C1/SC(=S)N(C)C1=O ZINC000012407065 179243929 /nfs/dbraw/zinc/24/39/29/179243929.db2.gz IUQSEAWMZCUHDN-JXMROGBWSA-N 0 0 249.360 2.826 50 10 BFCARN Cc1ccccc1NC(=O)c1ccsc1N ZINC000016971453 179304020 /nfs/dbraw/zinc/30/40/20/179304020.db2.gz MTELDPCYBRPNBH-UHFFFAOYSA-N 0 0 232.308 2.891 50 10 BFCARN CCN(CC)/N=N/c1ccc(NC(C)=O)cc1 ZINC000018068185 369402935 /nfs/dbraw/zinc/40/29/35/369402935.db2.gz KQASLUSNVDZDPS-CCEZHUSRSA-N 0 0 234.303 2.986 50 10 BFCARN Nc1ccc(COCc2ccccc2)cc1 ZINC000021997987 181707463 /nfs/dbraw/zinc/70/74/63/181707463.db2.gz FRISHJFEBJVKFQ-UHFFFAOYSA-N 0 0 213.280 2.986 50 10 BFCARN Nc1ccc(Oc2ccc(Cl)nn2)cc1 ZINC000038056397 181722533 /nfs/dbraw/zinc/72/25/33/181722533.db2.gz GJDYWPMIYVBINY-UHFFFAOYSA-N 0 0 221.647 2.505 50 10 BFCARN O=C(C(=O)c1ccc(F)cc1)c1ccccc1 ZINC000001923523 181853596 /nfs/dbraw/zinc/85/35/96/181853596.db2.gz JKQPFVOJZNRINB-UHFFFAOYSA-N 0 0 228.222 2.891 50 10 BFCARN Cn1c(-c2ccccc2)cnc1SCCCO ZINC000040462483 373280784 /nfs/dbraw/zinc/28/07/84/373280784.db2.gz UAKICADQNHJQHG-UHFFFAOYSA-N 0 0 248.351 2.562 50 10 BFCARN Oc1ccccc1CNc1ccc2n[nH]cc2c1 ZINC000001429362 183303642 /nfs/dbraw/zinc/30/36/42/183303642.db2.gz UDJHUSNKHZRJHU-UHFFFAOYSA-N 0 0 239.278 2.881 50 10 BFCARN CN(Cc1ccc(N)cc1)C(=O)OC(C)(C)C ZINC000035360099 383856364 /nfs/dbraw/zinc/85/63/64/383856364.db2.gz ZXZZEBPOSRKQAU-UHFFFAOYSA-N 0 0 236.315 2.636 50 10 BFCARN CN(C)c1ccc(/C=C/C2=NCCS2)cc1 ZINC000003070020 384203500 /nfs/dbraw/zinc/20/35/00/384203500.db2.gz MWLWCKRPYDEXMN-VMPITWQZSA-N 0 0 232.352 2.911 50 10 BFCARN Nc1ccc(/N=N/c2ccccc2)c(N)n1 ZINC000095483532 384377598 /nfs/dbraw/zinc/37/75/98/384377598.db2.gz QPFYXYFORQJZEC-FOCLMDBBSA-N 0 0 213.244 2.661 50 10 aggregator,world BFCARN CN(Cc1ccccc1)c1ccc(N)cc1 ZINC000019392177 384520080 /nfs/dbraw/zinc/52/00/80/384520080.db2.gz IHDXFVHLQONBFX-UHFFFAOYSA-N 0 0 212.296 2.905 50 10 BFCARN CC(C)(C)OC(=O)Oc1ccc(N)cc1 ZINC000058037758 384980207 /nfs/dbraw/zinc/98/02/07/384980207.db2.gz CDNPVHFIIFBSNH-UHFFFAOYSA-N 0 0 209.245 2.583 50 10 BFCARN CC(=O)c1coc2c1C(=O)C(=O)c1ccccc1-2 ZINC000003124676 385242518 /nfs/dbraw/zinc/24/25/18/385242518.db2.gz VUDFPPQZMCKBHF-UHFFFAOYSA-N 0 0 240.214 2.528 50 10 BFCARN O=C1c2ccccc2C(=O)c2c(F)cccc21 ZINC000003896044 385901655 /nfs/dbraw/zinc/90/16/55/385901655.db2.gz QFDHYBLCHGMWDI-UHFFFAOYSA-N 0 0 226.206 2.601 50 10 BFCARN CCOC(=O)C1=CNc2ccccc2S1 ZINC000006751215 170192019 /nfs/dbraw/zinc/19/20/19/170192019.db2.gz YMMRXJDVGIZINX-UHFFFAOYSA-N 0 0 221.281 2.609 50 10 BFCARN CN(C(=O)c1ccccc1)c1ccc(N)cc1 ZINC000000262153 172342261 /nfs/dbraw/zinc/34/22/61/172342261.db2.gz QFFKTPBFSICAJY-UHFFFAOYSA-N 0 0 226.279 2.545 50 10 BFCARN COC(=O)C(=Cc1ccccc1OC)N=[N+]=[N-] ZINC000100020015 173493959 /nfs/dbraw/zinc/49/39/59/173493959.db2.gz XECKYEHLURGTFJ-CLFYSBASSA-N 0 0 233.227 2.519 50 10 BFCARN Nc1ccc(OCc2cccs2)cc1 ZINC000011851885 527497384 /nfs/dbraw/zinc/49/73/84/527497384.db2.gz LMGDKAKXCLDPAU-UHFFFAOYSA-N 0 0 205.282 2.909 50 10 BFCARN Nc1ccc(OCCc2ccccc2)cc1 ZINC000004599378 342749631 /nfs/dbraw/zinc/74/96/31/342749631.db2.gz MMYXLHQQIXXGRR-UHFFFAOYSA-N 0 0 213.280 2.890 50 10 BFCARN CC(C)c1nccn1-c1ccc(N)cc1 ZINC000004632185 342749733 /nfs/dbraw/zinc/74/97/33/342749733.db2.gz PRRNTJFNAAFXNY-UHFFFAOYSA-N 0 0 201.273 2.578 50 10 BFCARN Cc1ccc([N+](=O)[O-])c2c1NC[C@@H]1CC=C[C@@H]21 ZINC000004859599 342753491 /nfs/dbraw/zinc/75/34/91/342753491.db2.gz HOVOLANUPUAQIQ-VHSXEESVSA-N 0 0 230.267 2.988 50 10 BFCARN Nc1ccc(NC(=O)Oc2ccccc2)cc1 ZINC000032628405 343238840 /nfs/dbraw/zinc/23/88/40/343238840.db2.gz OCJWATZWCACOIS-UHFFFAOYSA-N 0 0 228.251 2.880 50 10 BFCARN C[NH+](C)Cc1c([O-])cc(Cl)cc1Cl ZINC000526056057 259366521 /nfs/dbraw/zinc/36/65/21/259366521.db2.gz KONYLKHUWFWGPO-UHFFFAOYSA-N 0 0 220.099 2.761 50 10 BFCARN Cc1cccc(/C=C2\SC(=S)N(C)C2=O)c1 ZINC000012403097 179002855 /nfs/dbraw/zinc/00/28/55/179002855.db2.gz JGWDVGVIKVARIF-YFHOEESVSA-N 0 0 249.360 2.826 50 10 BFCARN Cc1nn(C)c(C)c1/N=N/c1c(C)nn(C)c1C ZINC000004323330 180333458 /nfs/dbraw/zinc/33/34/58/180333458.db2.gz KTLZHPQQCOAZIJ-BUHFOSPRSA-N 0 0 246.318 2.803 50 10 BFCARN Clc1ccc(/N=N/N2CCOCC2)cc1 ZINC000018044250 180578293 /nfs/dbraw/zinc/57/82/93/180578293.db2.gz RHFHRWXJGBDBAA-OUKQBFOZSA-N 0 0 225.679 2.671 50 10 BFCARN CC(C)(C)NC(=O)CCCc1ccc(N)cc1 ZINC000045027572 356371903 /nfs/dbraw/zinc/37/19/03/356371903.db2.gz IURVIFKYSUQSJH-UHFFFAOYSA-N 0 0 234.343 2.506 50 10 BFCARN Nc1ccc(Cc2ccc3c(c2)CCN3)cc1 ZINC000047843897 181709130 /nfs/dbraw/zinc/70/91/30/181709130.db2.gz KXMNPYKIVCLNIA-UHFFFAOYSA-N 0 0 224.307 2.828 50 10 BFCARN CCCCc1cc(=O)oc2c(O)c(O)ccc12 ZINC000002865681 169018636 /nfs/dbraw/zinc/01/86/36/169018636.db2.gz GDGBIWNBPUQGGZ-UHFFFAOYSA-N 0 0 234.251 2.547 50 10 biogenic BFCARN Oc1ccccc1C1=NN[C@@H](c2ccccc2)C1 ZINC000000548387 183302189 /nfs/dbraw/zinc/30/21/89/183302189.db2.gz DEVPCIVVKIDHMZ-CYBMUJFWSA-N 0 0 238.290 2.831 50 10 BFCARN [N-]=[N+]=NCC(=O)c1ccc(OC(F)F)cc1 ZINC000103648031 384781703 /nfs/dbraw/zinc/78/17/03/384781703.db2.gz KKAZVVIBWPCJBJ-UHFFFAOYSA-N 0 0 227.170 2.781 50 10 BFCARN Nc1ccc(OCc2cnc(Cl)s2)cc1 ZINC000086778024 385049490 /nfs/dbraw/zinc/04/94/90/385049490.db2.gz RPBDDHGCEIYCRY-UHFFFAOYSA-N 0 0 240.715 2.958 50 10 BFCARN CCNC(=O)c1ccc(-n2c(C)ccc2C)cc1 ZINC000003349481 170100703 /nfs/dbraw/zinc/10/07/03/170100703.db2.gz VLRZRLQSSSPPCK-UHFFFAOYSA-N 0 0 242.322 2.844 50 10 BFCARN CCNc1nc(C)cc(Nc2ccc(N)cc2)n1 ZINC000206580829 170176063 /nfs/dbraw/zinc/17/60/63/170176063.db2.gz FJCGUIUKBFRMAE-UHFFFAOYSA-N 0 0 243.314 2.543 50 10 BFCARN CCOC(=O)[C@H](CC)Sc1nccs1 ZINC000082760873 170272456 /nfs/dbraw/zinc/27/24/56/170272456.db2.gz NYYZTNVFSDJPFG-ZETCQYMHSA-N 0 0 231.342 2.577 50 10 BFCARN COC(=O)c1cc(C)n(-c2ccccc2)c1C ZINC000032918908 173851449 /nfs/dbraw/zinc/85/14/49/173851449.db2.gz IJHGSIQHALOUBQ-UHFFFAOYSA-N 0 0 229.279 2.881 50 10 BFCARN COc1cncc(-c2ccnc3c2ccn3C)c1 ZINC000072143621 175382521 /nfs/dbraw/zinc/38/25/21/175382521.db2.gz UVAITQKRYWAFSY-UHFFFAOYSA-N 0 0 239.278 2.644 50 10 BFCARN Cc1cc([N+](=O)[O-])cc2c1NC[C@H]1CC=C[C@@H]21 ZINC000004132668 178270818 /nfs/dbraw/zinc/27/08/18/178270818.db2.gz IABOMDLOTCVEFQ-MWLCHTKSSA-N 0 0 230.267 2.988 50 10 BFCARN Cc1ccc(C=C2SC(=O)NC2=S)o1 ZINC000012407139 178355488 /nfs/dbraw/zinc/35/54/88/178355488.db2.gz RFQYZZVWLNKDCK-DAXSKMNVSA-N 0 0 225.294 2.713 50 10 BFCARN Nc1ccc(CCc2nc3ccccc3[nH]2)cc1 ZINC000000241733 342681177 /nfs/dbraw/zinc/68/11/77/342681177.db2.gz WRQCBLDRUKMAOQ-UHFFFAOYSA-N 0 0 237.306 2.930 50 10 BFCARN Nc1ccc(NC(=O)C2CCCCC2)cc1 ZINC000000330503 342683400 /nfs/dbraw/zinc/68/34/00/342683400.db2.gz OSDOHKBVYCOAKP-UHFFFAOYSA-N 0 0 218.300 2.788 50 10 BFCARN Cc1cc(C)cc(N2C(=O)CSC2=S)c1 ZINC000001045231 342696141 /nfs/dbraw/zinc/69/61/41/342696141.db2.gz FQCYDVZZKIGBOF-UHFFFAOYSA-N 0 0 237.349 2.668 50 10 BFCARN O=[N+]([O-])c1ccc(NCc2ccccc2O)cc1 ZINC000005158637 342759049 /nfs/dbraw/zinc/75/90/49/342759049.db2.gz XXFBEWGVOTUXHP-UHFFFAOYSA-N 0 0 244.250 2.913 50 10 BFCARN O=C1CC2(CCCCC2)Oc2c(O)c(O)ccc21 ZINC000008733260 342804146 /nfs/dbraw/zinc/80/41/46/342804146.db2.gz VXZPJQXETDFJCN-UHFFFAOYSA-N 0 0 248.278 2.766 50 10 biogenic BFCARN Nc1ccc(NN=C2C=CC=CC2=O)c(N)c1 ZINC000013119158 343070620 /nfs/dbraw/zinc/07/06/20/343070620.db2.gz BMTKGYFAPSWLDE-FOCLMDBBSA-N 0 0 228.255 2.972 50 10 BFCARN Cc1cc(C=O)c(C)n1-c1cc(C)ccn1 ZINC000000457456 187755756 /nfs/dbraw/zinc/75/57/56/187755756.db2.gz PIGJZPZYWKFDBR-UHFFFAOYSA-N 0 0 214.268 2.610 50 10 BFCARN C=COC(=O)c1sc2nc(C)cc(C)c2c1N ZINC000000062978 188099098 /nfs/dbraw/zinc/09/90/98/188099098.db2.gz SIZNRRQOLUHNFB-UHFFFAOYSA-N 0 0 248.307 2.796 50 10 BFCARN COc1ccc2[nH]cc(C(=O)CN=[N+]=[N-])c2c1 ZINC000135799641 368405680 /nfs/dbraw/zinc/40/56/80/368405680.db2.gz FZSTVQOIDMJBLX-UHFFFAOYSA-N 0 0 230.227 2.670 50 10 BFCARN CCOc1ccc(-n2c(C)cc(CO)c2C)cc1 ZINC000000561099 369398201 /nfs/dbraw/zinc/39/82/01/369398201.db2.gz DJGQWAJBHUBJNI-UHFFFAOYSA-N 0 0 245.322 2.985 50 10 BFCARN Nc1ccc(-n2cnc3ccccc32)cc1 ZINC000002538824 181697858 /nfs/dbraw/zinc/69/78/58/181697858.db2.gz DWYMPMWWYZEKLQ-UHFFFAOYSA-N 0 0 209.252 2.608 50 10 in-vivo BFCARN Nc1ccc(Oc2ccc(N)cc2)cc1 ZINC000000260472 181723282 /nfs/dbraw/zinc/72/32/82/181723282.db2.gz HLBLWEWZXPIGSM-UHFFFAOYSA-N 0 0 200.241 2.643 50 10 in-vitro BFCARN CC1(C)CN=C(Nc2ccc(N)cc2)S1 ZINC000002482476 371559327 /nfs/dbraw/zinc/55/93/27/371559327.db2.gz POTPLDAHJMBBCP-UHFFFAOYSA-N 0 0 221.329 2.562 50 10 BFCARN O=C(NCc1ccccc1O)C1CCCCC1 ZINC000058264227 182258679 /nfs/dbraw/zinc/25/86/79/182258679.db2.gz JCHCNOJRSGUNQP-UHFFFAOYSA-N 0 0 233.311 2.589 50 10 BFCARN Oc1ccc(C2=NC(=S)SC2)cc1O ZINC000012249805 183264607 /nfs/dbraw/zinc/26/46/07/183264607.db2.gz BPTBJXATVLUIIG-UHFFFAOYSA-N 0 0 225.294 2.510 50 10 BFCARN O=C1c2ccsc2C(=O)c2ccsc21 ZINC000000480720 383872202 /nfs/dbraw/zinc/87/22/02/383872202.db2.gz SIUXRPJYVQQBAF-UHFFFAOYSA-N 0 0 220.274 2.585 50 10 BFCARN CCc1ccc(N2C(=O)CSC2=S)cc1 ZINC000001045154 383886657 /nfs/dbraw/zinc/88/66/57/383886657.db2.gz KXIYSAVTRBOWBI-UHFFFAOYSA-N 0 0 237.349 2.614 50 10 BFCARN CSC(=S)NCc1c[nH]c2ccccc12 ZINC000002382836 387468428 /nfs/dbraw/zinc/46/84/28/387468428.db2.gz QYKQWFZDEDFELK-UHFFFAOYSA-N 0 0 236.365 2.905 50 10 endogenous,in-man BFCARN CC(C)(C)OC(=O)NCc1ccc(F)cc1O ZINC000072190260 166664545 /nfs/dbraw/zinc/66/45/45/166664545.db2.gz XBCSBHFBCUXUIW-UHFFFAOYSA-N 0 0 241.262 2.556 50 10 BFCARN CC1=NN(c2ccc(Cl)cc2)C(=O)C1C=O ZINC000100502644 168134700 /nfs/dbraw/zinc/13/47/00/168134700.db2.gz SELLJSVBSFVATN-POHAHGRESA-N 0 0 236.658 2.504 50 10 BFCARN COc1ccc(C(=O)C(=O)c2ccccc2)cc1 ZINC000001671392 175052756 /nfs/dbraw/zinc/05/27/56/175052756.db2.gz NTINAJCDYRYMML-UHFFFAOYSA-N 0 0 240.258 2.761 50 10 in-vivo BFCARN COc1ccc(C(=O)c2ccsc2N)cc1 ZINC000000410838 175067050 /nfs/dbraw/zinc/06/70/50/175067050.db2.gz RPZLQCNOOFNYNF-UHFFFAOYSA-N 0 0 233.292 2.570 50 10 BFCARN COc1ccc(N)cc1-n1c(C)ccc1C ZINC000000267017 175137906 /nfs/dbraw/zinc/13/79/06/175137906.db2.gz VUEBXYJBULSCQG-UHFFFAOYSA-N 0 0 216.284 2.685 50 10 BFCARN