smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1c2ncccc2C=Cc2cccnc21 ZINC000000007504 170041389 /nfs/dbraw/zinc/04/13/89/170041389.db2.gz VUBCRLXMOBPPHX-UHFFFAOYSA-N 0 0 223.279 3.118 1 0 BGAFRN CC1=N[C@@H]2CCCc3nc4ccccc4c(c32)N1 ZINC000000012063 168138068 /nfs/dbraw/zinc/13/80/68/168138068.db2.gz SJZMSTAIWFGFOK-GFCCVEGCSA-N 0 0 237.306 3.265 1 0 BGAFRN N=C1Nc2ccc(Cl)cc2[C@H]2CCC[C@@]12F ZINC000000025800 181340539 /nfs/dbraw/zinc/34/05/39/181340539.db2.gz MQCLHYQSXIPQDZ-SKDRFNHKSA-N 0 0 238.693 3.318 1 0 BGAFRN CC1=C[C@@H](C)[C@H](C2OCC(C)CO2)[C@H](C)C1 ZINC000000171785 168125102 /nfs/dbraw/zinc/12/51/02/168125102.db2.gz XJZBGEHYSMORGG-PXELTDHWSA-N 0 0 224.344 3.234 1 0 BGAFRN Cc1n[nH]c(C)c1CCOc1cccc(C)c1C ZINC000000210549 179169466 /nfs/dbraw/zinc/16/94/66/179169466.db2.gz OVAXQUDIJWJZHB-UHFFFAOYSA-N 0 0 244.338 3.265 1 0 BGAFRN O=c1scc(-c2ccc(Cl)cc2)s1 ZINC000000265645 183012879 /nfs/dbraw/zinc/01/28/79/183012879.db2.gz QJVRCCXUUNJQNW-UHFFFAOYSA-N 0 0 228.725 3.490 1 0 BGAFRN COc1ccc(NOc2ccccc2)cc1 ZINC000000338905 175153402 /nfs/dbraw/zinc/15/34/02/175153402.db2.gz QWKIIJRUABTYRI-UHFFFAOYSA-N 0 0 215.252 3.101 1 0 BGAFRN Cc1cccc2cc(-c3ccccn3)nc(N)c12 ZINC000000378276 179225315 /nfs/dbraw/zinc/22/53/15/179225315.db2.gz WHJVIDSGRJGMOP-UHFFFAOYSA-N 0 0 235.290 3.187 1 0 BGAFRN O=C(Nc1ccccc1)[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000000451826 182377339 /nfs/dbraw/zinc/37/73/39/182377339.db2.gz OYBGVILRANZFNU-DMDPSCGWSA-N 0 0 215.296 3.061 1 0 BGAFRN COc1ccc(/C=C/c2cc(C)no2)cc1 ZINC000000778033 175048013 /nfs/dbraw/zinc/04/80/13/175048013.db2.gz KAFZFEPKDGPZLS-VMPITWQZSA-N 0 0 215.252 3.162 1 0 BGAFRN COc1nc(-c2ccccn2)cc2ccccc21 ZINC000000971659 175388703 /nfs/dbraw/zinc/38/87/03/175388703.db2.gz SPDVXVLHUDMYGJ-UHFFFAOYSA-N 0 0 236.274 3.305 1 0 BGAFRN O=C(/C=C/c1ccccc1)N[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000001461712 383899169 /nfs/dbraw/zinc/89/91/69/383899169.db2.gz PHECXNWAUDAWII-AJZFBELYSA-N 0 0 241.334 3.005 1 0 BGAFRN c1[nH]nc(-c2ccccc2)c1-c1ccncc1 ZINC000001502385 183381603 /nfs/dbraw/zinc/38/16/03/183381603.db2.gz VOXXNSOMSGHJJR-UHFFFAOYSA-N 0 0 221.263 3.139 1 0 BGAFRN CC/C=C/c1cc2ccccc2c(=O)o1 ZINC000001567092 167857293 /nfs/dbraw/zinc/85/72/93/167857293.db2.gz DHKBMMCQVXFEJY-XVNBXDOJSA-N 0 0 200.237 3.216 1 0 BGAFRN COc1ccc2c(=O)cc(-c3ccco3)oc2c1 ZINC000001598572 175203157 /nfs/dbraw/zinc/20/31/57/175203157.db2.gz KQHQZBSBDPCJAM-UHFFFAOYSA-N 0 0 242.230 3.062 1 0 BGAFRN C[C@H]1CCC[P@](=O)(c2ccccc2)CC1 ZINC000001613073 177144318 /nfs/dbraw/zinc/14/43/18/177144318.db2.gz TVYJSCAQHHKNTM-SWLSCSKDSA-N 0 0 222.268 3.495 1 0 BGAFRN C[C@@H]1CCC[P@](=O)(c2ccccc2)CC1 ZINC000001613074 176153051 /nfs/dbraw/zinc/15/30/51/176153051.db2.gz TVYJSCAQHHKNTM-IUODEOHRSA-N 0 0 222.268 3.495 1 0 BGAFRN C[C@H]1CCC[P@@](=O)(c2ccccc2)CC1 ZINC000001613075 177144238 /nfs/dbraw/zinc/14/42/38/177144238.db2.gz TVYJSCAQHHKNTM-WFASDCNBSA-N 0 0 222.268 3.495 1 0 BGAFRN C[C@@H]1CCC[P@@](=O)(c2ccccc2)CC1 ZINC000001613076 176152829 /nfs/dbraw/zinc/15/28/29/176152829.db2.gz TVYJSCAQHHKNTM-DOMZBBRYSA-N 0 0 222.268 3.495 1 0 BGAFRN O=C1N(C2CCCCC2)CC12CCCCC2 ZINC000001613181 182789797 /nfs/dbraw/zinc/78/97/97/182789797.db2.gz FTSXEFIPTFYXIJ-UHFFFAOYSA-N 0 0 221.344 3.112 1 0 BGAFRN O=C1CC[C@@H]2CCc3cccc4oc1c2c43 ZINC000001617843 182749627 /nfs/dbraw/zinc/74/96/27/182749627.db2.gz RYMIWDUWKDQNBA-VIFPVBQESA-N 0 0 212.248 3.439 1 0 BGAFRN COc1ccc2oc3c4c2c1CC[C@H]4CCC3=O ZINC000001617907 175232052 /nfs/dbraw/zinc/23/20/52/175232052.db2.gz LLXKFPDBYOGIIU-QMMMGPOBSA-N 0 0 242.274 3.448 1 0 BGAFRN O=C1NC2(CCCCC2)[C@@H]2CCCCC[C@@H]12 ZINC000001619812 182796579 /nfs/dbraw/zinc/79/65/79/182796579.db2.gz YSQPZBDEMHFNCQ-VXGBXAGGSA-N 0 0 221.344 3.016 1 0 BGAFRN O=C1NC2(CCCCC2)[C@H]2CCCCC[C@@H]12 ZINC000001619813 182796268 /nfs/dbraw/zinc/79/62/68/182796268.db2.gz YSQPZBDEMHFNCQ-NEPJUHHUSA-N 0 0 221.344 3.016 1 0 BGAFRN C=C=C(Sc1ccccc1)C(C)(C)O ZINC000001631830 188274300 /nfs/dbraw/zinc/27/43/00/188274300.db2.gz NQJHYMGNYWTYEN-UHFFFAOYSA-N 0 0 206.310 3.218 1 0 BGAFRN CN=S(=O)(c1ccccc1)c1ccccc1 ZINC000001633200 173208042 /nfs/dbraw/zinc/20/80/42/173208042.db2.gz ICURXVAHBJXJLT-UHFFFAOYSA-N 0 0 231.320 3.202 1 0 BGAFRN Cc1cc(N)c(C)c2c3cc(O)ccc3[nH]c21 ZINC000001633359 178103846 /nfs/dbraw/zinc/10/38/46/178103846.db2.gz ATEYWSRWQMDQJD-UHFFFAOYSA-N 0 0 226.279 3.226 1 0 BGAFRN CCc1nnc(-c2nsc3ccccc32)s1 ZINC000001633448 172045483 /nfs/dbraw/zinc/04/54/83/172045483.db2.gz VHLIHEKBIKEZQL-UHFFFAOYSA-N 0 0 247.348 3.377 1 0 BGAFRN CN1Cc2cc3c(cc2-c2ccccc21)OCO3 ZINC000001633843 132314273 /nfs/dbraw/zinc/31/42/73/132314273.db2.gz WAZIYEFJZKKXBR-UHFFFAOYSA-N 0 0 239.274 3.032 1 0 BGAFRN O=C1Cc2ccccc2CCc2ccsc21 ZINC000001635001 182788607 /nfs/dbraw/zinc/78/86/07/182788607.db2.gz MYHIITZSHOPFLN-UHFFFAOYSA-N 0 0 228.316 3.272 1 0 BGAFRN COc1ccc(OC)c2c(C(C)=O)cccc12 ZINC000001636292 175169909 /nfs/dbraw/zinc/16/99/09/175169909.db2.gz QYCPCTSAMIMLQQ-UHFFFAOYSA-N 0 0 230.263 3.060 1 0 BGAFRN Cc1cccc2nc3n(c21)C(=O)c1ccccc1-3 ZINC000001637049 179231886 /nfs/dbraw/zinc/23/18/86/179231886.db2.gz HYFACUNFKHMBOA-UHFFFAOYSA-N 0 0 234.258 3.014 1 0 BGAFRN Cc1cccc2c1nc1n2C(=O)c2ccccc2-1 ZINC000001637050 179225566 /nfs/dbraw/zinc/22/55/66/179225566.db2.gz PFCBNVVMGMVTMP-UHFFFAOYSA-N 0 0 234.258 3.014 1 0 BGAFRN F[C@H]1C2=C(SC1(F)F)[C@H]1CC[C@@H]2C1 ZINC000001639473 180943665 /nfs/dbraw/zinc/94/36/65/180943665.db2.gz BNWKOGOFYDNKHF-FOHZUACHSA-N 0 0 206.232 3.348 1 0 BGAFRN CC1(C)c2ccccc2[C@@H](O)C12CCC(=O)CC2 ZINC000001642162 188274042 /nfs/dbraw/zinc/27/40/42/188274042.db2.gz WFKWOODOULRKGA-CQSZACIVSA-N 0 0 244.334 3.141 1 0 BGAFRN CCOC1=C(c2ccccc2)N2CCCC[C@@H]2O1 ZINC000001647043 170320197 /nfs/dbraw/zinc/32/01/97/170320197.db2.gz MLJYIBWSHNAXMA-ZDUSSCGKSA-N 0 0 245.322 3.191 1 0 BGAFRN c1cc2c(s1)-c1sccc1C21OCCO1 ZINC000001647093 183373040 /nfs/dbraw/zinc/37/30/40/183373040.db2.gz BCGOAEVQIBPZCC-UHFFFAOYSA-N 0 0 236.317 3.038 1 0 BGAFRN N=C1Nc2ccccc2Sc2cccc(F)c21 ZINC000001655172 181340787 /nfs/dbraw/zinc/34/07/87/181340787.db2.gz PQWQVZVWCFLQGK-UHFFFAOYSA-N 0 0 244.294 3.327 1 0 BGAFRN Cc1cc(SC(=O)c2ccco2)c(C)o1 ZINC000001850354 178218922 /nfs/dbraw/zinc/21/89/22/178218922.db2.gz IHJDHYVSIRCWIT-UHFFFAOYSA-N 0 0 222.265 3.422 1 0 endogenous,in-man BGAFRN C[C@H](Cc1ccc(O)cc1)c1ccc(O)cc1 ZINC000001850383 176722911 /nfs/dbraw/zinc/72/29/11/176722911.db2.gz JISNDAMZBNGEAC-LLVKDONJSA-N 0 0 228.291 3.444 1 0 BGAFRN O=C1c2ccccc2-c2cccc3ccnc1c32 ZINC000002024486 182844805 /nfs/dbraw/zinc/84/48/05/182844805.db2.gz GHWKWAMIXPOYPG-UHFFFAOYSA-N 0 0 231.254 3.446 1 0 in-vivo BGAFRN Cc1n[nH]c(C)c1CCCOc1ccccc1F ZINC000002494502 560187101 /nfs/dbraw/zinc/18/71/01/560187101.db2.gz SIXWAFDHGGAHMK-UHFFFAOYSA-N 0 0 248.301 3.177 1 0 in-vitro BGAFRN COc1ccc(C2=Nc3ccccc3C2=O)cc1 ZINC000003167361 175085462 /nfs/dbraw/zinc/08/54/62/175085462.db2.gz GIZFWLIYQQKDBT-UHFFFAOYSA-N 0 0 237.258 3.012 1 0 BGAFRN COc1ccc2c(c1)[C@@]1(C)CCC(=O)C[C@H]1CC2 ZINC000003472868 560188935 /nfs/dbraw/zinc/18/89/35/560188935.db2.gz MMDQZMROSQWSDC-WBMJQRKESA-N 0 0 244.334 3.268 1 0 in-vitro BGAFRN COc1ccc2c(c1)[C@]1(C)CCC(=O)C[C@H]1CC2 ZINC000003472871 175216914 /nfs/dbraw/zinc/21/69/14/175216914.db2.gz MMDQZMROSQWSDC-MLGOLLRUSA-N 0 0 244.334 3.268 1 0 BGAFRN COc1cccc2c1CC[C@@H]1CC(=O)CC[C@@]21C ZINC000003472875 175302800 /nfs/dbraw/zinc/30/28/00/175302800.db2.gz YWUOMZILANUHKZ-BDJLRTHQSA-N 0 0 244.334 3.268 1 0 BGAFRN CCCCc1ccc(-c2c(C)[nH]c(=O)n2C)cc1 ZINC000003783454 169019004 /nfs/dbraw/zinc/01/90/04/169019004.db2.gz YRAYEMXOBPSIJZ-UHFFFAOYSA-N 0 0 244.338 3.031 1 0 BGAFRN CC1=N[C@H]2CCCc3nc4ccccc4c(c32)N1 ZINC000003806818 168137765 /nfs/dbraw/zinc/13/77/65/168137765.db2.gz SJZMSTAIWFGFOK-LBPRGKRZSA-N 0 0 237.306 3.265 1 0 BGAFRN CC(C)=CC[C@@]12CCN(C)[C@@H]1Nc1ccccc12 ZINC000003813923 188102028 /nfs/dbraw/zinc/10/20/28/188102028.db2.gz NCWZIOMMRIPMEA-HOTGVXAUSA-N 0 0 242.366 3.368 1 0 BGAFRN COc1ccc2c(c1)ncn2-c1ccsc1 ZINC000003815797 175219495 /nfs/dbraw/zinc/21/94/95/175219495.db2.gz XBRXJBQOLZZMNF-UHFFFAOYSA-N 0 0 230.292 3.096 1 0 BGAFRN COc1ccc2ncc(-c3ccncc3)cc2c1 ZINC000003832253 175230454 /nfs/dbraw/zinc/23/04/54/175230454.db2.gz BGNDYXHAEMNSOM-UHFFFAOYSA-N 0 0 236.274 3.305 1 0 in-vivo BGAFRN COc1ccc2cc(-c3ccncc3)cnc2c1 ZINC000003832261 175224076 /nfs/dbraw/zinc/22/40/76/175224076.db2.gz NGPCGERQDPJHQQ-UHFFFAOYSA-N 0 0 236.274 3.305 1 0 in-vivo BGAFRN COc1ccc2c(c1)[C@@]1(C)CC[C@@H](O)C[C@@H]1CC2 ZINC000003978384 175215306 /nfs/dbraw/zinc/21/53/06/175215306.db2.gz FMZYZILCSUARND-ZENOOKHLSA-N 0 0 246.350 3.060 1 0 BGAFRN COc1ccc2c(c1)[C@@]1(C)CCC(=O)C[C@@H]1CC2 ZINC000003978927 175215434 /nfs/dbraw/zinc/21/54/34/175215434.db2.gz MMDQZMROSQWSDC-LRDDRELGSA-N 0 0 244.334 3.268 1 0 in-vitro BGAFRN CC1=C[C@@H](C)[C@H](C2OCC(C)CO2)[C@@H](C)C1 ZINC000004094037 168124646 /nfs/dbraw/zinc/12/46/46/168124646.db2.gz XJZBGEHYSMORGG-FRAWFVRRSA-N 0 0 224.344 3.234 1 0 BGAFRN c1ccc(-c2ccc(-c3ccccn3)nc2)nc1 ZINC000004188628 183379803 /nfs/dbraw/zinc/37/98/03/183379803.db2.gz XWTBWGOVAMAFAX-UHFFFAOYSA-N 0 0 233.274 3.206 1 0 BGAFRN c1cc(-c2cncnc2Nc2ccccc2)co1 ZINC000004258321 183420116 /nfs/dbraw/zinc/42/01/16/183420116.db2.gz FUQLJMBDYUMWCT-UHFFFAOYSA-N 0 0 237.262 3.480 1 0 BGAFRN c1cc(-c2cc(Nc3ccccc3)ncn2)co1 ZINC000004258398 183418297 /nfs/dbraw/zinc/41/82/97/183418297.db2.gz HJMYKLIGYWAIAU-UHFFFAOYSA-N 0 0 237.262 3.480 1 0 BGAFRN CC(C)=CC[C@]12CCN(C)[C@H]1Nc1ccccc12 ZINC000004632525 187246763 /nfs/dbraw/zinc/24/67/63/187246763.db2.gz NCWZIOMMRIPMEA-HZPDHXFCSA-N 0 0 242.366 3.368 1 0 BGAFRN O=C(Nc1nccs1)[C@H]1[C@H]2C=CCCCC[C@H]21 ZINC000004809962 384083759 /nfs/dbraw/zinc/08/37/59/384083759.db2.gz QVRUJMJSJXRQQT-AXFHLTTASA-N 0 0 248.351 3.074 1 0 BGAFRN c1coc([C@H]2C[C@H]3C[C@@H](c4ccccc4)N2O3)c1 ZINC000005103033 183428701 /nfs/dbraw/zinc/42/87/01/183428701.db2.gz BTDMDCMAYSCHMS-HZSPNIEDSA-N 0 0 241.290 3.472 1 0 BGAFRN CC(C)[C@H]1C(=O)C[C@@H](C)[C@]12CC[C@@H](C)C(=O)C2 ZINC000005103845 188276497 /nfs/dbraw/zinc/27/64/97/188276497.db2.gz AGUISGUERLMHFF-HKCMKHECSA-N 0 0 236.355 3.243 1 0 in-man BGAFRN c1ccc2cc(N3CCCCC3)ncc2c1 ZINC000005175309 487516199 /nfs/dbraw/zinc/51/61/99/487516199.db2.gz HBHQYAQRBBKZCM-UHFFFAOYSA-N 0 0 212.296 3.225 1 0 BGAFRN CCOC1=C(c2ccccc2)N2CCCC[C@H]2O1 ZINC000005539920 170320221 /nfs/dbraw/zinc/32/02/21/170320221.db2.gz MLJYIBWSHNAXMA-CYBMUJFWSA-N 0 0 245.322 3.191 1 0 BGAFRN c1[nH]nc2c1CCOc1c-2ccc2ccccc21 ZINC000005545600 183457756 /nfs/dbraw/zinc/45/77/56/183457756.db2.gz PHKMOBUCVYSAGG-UHFFFAOYSA-N 0 0 236.274 3.165 1 0 BGAFRN CNC(=S)OCC[C@@H](C)CCCC(C)C ZINC000005715724 173317039 /nfs/dbraw/zinc/31/70/39/173317039.db2.gz ROFSWVDUYGCIAG-NSHDSACASA-N 0 0 231.405 3.360 1 0 BGAFRN CC1(C)C(=O)C[C@]23CCC[C@](C)(CC(=O)[C@@H]12)C3 ZINC000005742259 188102771 /nfs/dbraw/zinc/10/27/71/188102771.db2.gz IDXVGRTXFXYOCS-CFVMTHIKSA-N 0 0 234.339 3.141 1 0 BGAFRN CC1=CC=C2[C@@]3(C)[C@@H]1C(=O)O[C@H]3CCC2(C)C ZINC000005757632 187412478 /nfs/dbraw/zinc/41/24/78/187412478.db2.gz ARUBZJPDTYWSMD-SLEUVZQESA-N 0 0 232.323 3.241 1 0 BGAFRN C/C(OC=O)=C1/C[C@@]2(C)CC[C@@H]1C=C2C ZINC000005757777 168131888 /nfs/dbraw/zinc/13/18/88/168131888.db2.gz FWKPDPWUSHLWRV-ZGDCTCODSA-N 0 0 206.285 3.200 1 0 BGAFRN CC1(C)O[C@]23C[C@H]1CC[C@]2(C)CCC=C3CO ZINC000005765376 290778471 /nfs/dbraw/zinc/77/84/71/290778471.db2.gz JDBYBUVTDVWOAW-UGFHNGPFSA-N 0 0 236.355 3.053 1 0 biogenic,in-vitro BGAFRN CC1=CC[C@@H]([C@@]2(C)CC[C@H](O)C(C)(C)O2)CC1 ZINC000005767275 168119086 /nfs/dbraw/zinc/11/90/86/168119086.db2.gz WJHRAVIQWFQMKF-VNHYZAJKSA-N 0 0 238.371 3.441 1 0 in-man BGAFRN C/C(OC=O)=C1/C[C@]2(C)CC[C@H]1C=C2C ZINC000005812728 168126700 /nfs/dbraw/zinc/12/67/00/168126700.db2.gz FWKPDPWUSHLWRV-IPLAKBNRSA-N 0 0 206.285 3.200 1 0 BGAFRN CC(C)=C1C[C@]23O[C@@]1(O)C=C(C)[C@@H]2CC[C@H]3C ZINC000005822661 168132299 /nfs/dbraw/zinc/13/22/99/168132299.db2.gz 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170625477 /nfs/dbraw/zinc/62/54/77/170625477.db2.gz HALVAOBVGRUDBD-VURMDHGXSA-N 0 0 240.715 3.381 1 0 BGAFRN CCCOn1c(CC)nc2ccc(Cl)cc21 ZINC000005883294 169328650 /nfs/dbraw/zinc/32/86/50/169328650.db2.gz KSFFSTLOMJDPIM-UHFFFAOYSA-N 0 0 238.718 3.091 1 0 BGAFRN c1ccc(C2=N[C@@H]3O[C@H]2c2ccccc23)cc1 ZINC000005940201 183389327 /nfs/dbraw/zinc/38/93/27/183389327.db2.gz SUHOFGLAPMQIEI-LSDHHAIUSA-N 0 0 221.259 3.259 1 0 BGAFRN c1ccc(C2=N[C@H]3O[C@@H]2c2ccccc23)cc1 ZINC000005940206 183388891 /nfs/dbraw/zinc/38/88/91/183388891.db2.gz SUHOFGLAPMQIEI-CABCVRRESA-N 0 0 221.259 3.259 1 0 BGAFRN CC(=O)[C@@H]1C/C(=C\OCc2ccccc2)O[C@H]1C ZINC000006001606 188277203 /nfs/dbraw/zinc/27/72/03/188277203.db2.gz HPAYDONQDAQPIU-MCGVVMAKSA-N 0 0 246.306 3.059 1 0 BGAFRN Cc1oc2ccc3ccc(=O)oc3c2c1C ZINC000006069112 180534175 /nfs/dbraw/zinc/53/41/75/180534175.db2.gz JLAPWSNBHNHNRQ-UHFFFAOYSA-N 0 0 214.220 3.156 1 0 BGAFRN COc1cccc2c1CC[C@H]1CC(=O)CC[C@@]21C ZINC000006266576 175302973 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3.416 1 0 BGAFRN c1ccc2c(c1)O[C@H]1c3ccccc3OC[C@H]21 ZINC000013551537 560219831 /nfs/dbraw/zinc/21/98/31/560219831.db2.gz LZEPVVDVBJUKSG-DOMZBBRYSA-N 0 0 224.259 3.296 1 0 in-vitro BGAFRN c1ccc2c(c1)O[C@@H]1c3ccccc3OC[C@H]21 ZINC000013551540 560219801 /nfs/dbraw/zinc/21/98/01/560219801.db2.gz LZEPVVDVBJUKSG-IUODEOHRSA-N 0 0 224.259 3.296 1 0 in-vitro BGAFRN c1ccc2c(c1)O[C@H]1c3ccccc3OC[C@@H]21 ZINC000013551542 560219780 /nfs/dbraw/zinc/21/97/80/560219780.db2.gz LZEPVVDVBJUKSG-WFASDCNBSA-N 0 0 224.259 3.296 1 0 in-vitro BGAFRN c1ccc2c(c1)O[C@@H]1c3ccccc3OC[C@@H]21 ZINC000013551545 560219788 /nfs/dbraw/zinc/21/97/88/560219788.db2.gz LZEPVVDVBJUKSG-SWLSCSKDSA-N 0 0 224.259 3.296 1 0 in-vitro BGAFRN c1[nH]c(-c2ccccn2)nc1-c1ccccc1 ZINC000013553738 183378492 /nfs/dbraw/zinc/37/84/92/183378492.db2.gz ZSKSAWIHWQEFNO-UHFFFAOYSA-N 0 0 221.263 3.139 1 0 BGAFRN c1[nH]c(-c2cccnc2)nc1-c1ccccc1 ZINC000013553739 183378617 /nfs/dbraw/zinc/37/86/17/183378617.db2.gz LTCDTRSZRYCRBC-UHFFFAOYSA-N 0 0 221.263 3.139 1 0 BGAFRN c1[nH]c(-c2ccncc2)nc1-c1ccccc1 ZINC000013553740 183378418 /nfs/dbraw/zinc/37/84/18/183378418.db2.gz ALTJKNQLXJJFCN-UHFFFAOYSA-N 0 0 221.263 3.139 1 0 BGAFRN Cc1ccccc1-c1c[nH]c(-c2cccnc2)n1 ZINC000013553743 179235981 /nfs/dbraw/zinc/23/59/81/179235981.db2.gz OKHWXFGTFKPBHS-UHFFFAOYSA-N 0 0 235.290 3.447 1 0 BGAFRN COc1ccc(/C=C/c2ccco2)cc1 ZINC000013553957 175048386 /nfs/dbraw/zinc/04/83/86/175048386.db2.gz WOMHYXYCYIKZAG-RMKNXTFCSA-N 0 0 200.237 3.459 1 0 BGAFRN COc1cc(/C=C/c2ccco2)cc(OC)c1 ZINC000013553964 174941250 /nfs/dbraw/zinc/94/12/50/174941250.db2.gz IBIHZJOHNFFSBC-AATRIKPKSA-N 0 0 230.263 3.467 1 0 BGAFRN c1nc(-c2nccc3c4ccccc4[nH]c32)c[nH]1 ZINC000013587083 183454716 /nfs/dbraw/zinc/45/47/16/183454716.db2.gz HUTBKGSJEGKJBG-UHFFFAOYSA-N 0 0 234.262 3.106 1 0 BGAFRN C[C@H](C(N)=O)c1ccc(-c2ccccc2)c(F)c1 ZINC000013589335 176590201 /nfs/dbraw/zinc/59/02/01/176590201.db2.gz MRGROCIVLXFMNN-JTQLQIEISA-N 0 0 243.281 3.082 1 0 BGAFRN CNC(=O)[C@@H](C)c1ccc(-c2ccccc2)cc1 ZINC000013589344 173296133 /nfs/dbraw/zinc/29/61/33/173296133.db2.gz DYGPWPMLADQIMY-LBPRGKRZSA-N 0 0 239.318 3.203 1 0 BGAFRN CNC(=O)[C@H](C)c1ccc(-c2ccccc2)cc1 ZINC000013589345 173304414 /nfs/dbraw/zinc/30/44/14/173304414.db2.gz DYGPWPMLADQIMY-GFCCVEGCSA-N 0 0 239.318 3.203 1 0 BGAFRN Oc1ccc(-n2nc3ccccc3c2Cl)cc1 ZINC000013609466 183265837 /nfs/dbraw/zinc/26/58/37/183265837.db2.gz RHTYLNDFEDGXEM-UHFFFAOYSA-N 0 0 244.681 3.385 1 0 BGAFRN Oc1ccc2nn(-c3ccccc3)c(Cl)c2c1 ZINC000013609470 183286129 /nfs/dbraw/zinc/28/61/29/183286129.db2.gz NHFUOOLGVDVYLA-UHFFFAOYSA-N 0 0 244.681 3.385 1 0 BGAFRN COc1ccc2cc(-c3cncnc3)ccc2c1 ZINC000013674494 175223898 /nfs/dbraw/zinc/22/38/98/175223898.db2.gz NTAKRPRPHWFEKU-UHFFFAOYSA-N 0 0 236.274 3.305 1 0 BGAFRN O=c1ccc2cc(-c3ccncc3)c[nH]c-2c1 ZINC000013738182 183284097 /nfs/dbraw/zinc/28/40/97/183284097.db2.gz NYQMESYHKIIFEI-UHFFFAOYSA-N 0 0 222.247 3.002 1 0 in-vivo BGAFRN c1ccc(C2=Cc3ccccc3C3=NCCN32)cc1 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CC(C)(O)[C@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1 ZINC000015207568 188344860 /nfs/dbraw/zinc/34/48/60/188344860.db2.gz LKKDASYGWYYFIK-CTHBEMJXSA-N 0 0 240.387 3.115 1 0 BGAFRN CC(C)=C[C@@H](O)C/C(C)=C/CC/C(C)=C/CO ZINC000015213737 571736088 /nfs/dbraw/zinc/73/60/88/571736088.db2.gz RAFAKSIGGWRDFJ-NBBISAKRSA-N 0 0 238.371 3.369 1 0 endogenous,in-man BGAFRN CC(C)=C[C@H](O)C/C(C)=C/CC/C(C)=C/CO ZINC000015213738 571735812 /nfs/dbraw/zinc/73/58/12/571735812.db2.gz RAFAKSIGGWRDFJ-JLHZRUACSA-N 0 0 238.371 3.369 1 0 endogenous,in-man BGAFRN C/C(=C\CC/C(C)=C/CC/C(C)=C/CO)CO ZINC000015213753 560229307 /nfs/dbraw/zinc/22/93/07/560229307.db2.gz FLIKBVTXNBEPQQ-RDUMTQBOSA-N 0 0 238.371 3.370 1 0 in-vitro BGAFRN Cc1coc2c1[C@@H]1OC(=O)[C@H]3CCC[C@H](C2)[C@]13C ZINC000015220965 187741182 /nfs/dbraw/zinc/74/11/82/187741182.db2.gz KTALFCIOJDCGJF-NRWDQBFYSA-N 0 0 246.306 3.165 1 0 BGAFRN Cc1coc2c1C[C@@]1(C)C(=CCC(=O)[C@@H]1C)C2 ZINC000015221443 290781608 /nfs/dbraw/zinc/78/16/08/290781608.db2.gz BICUIOBLBYQYLO-ZUZCIYMTSA-N 0 0 230.307 3.228 1 0 biogenic,in-vitro BGAFRN C[C@@H]1C[C@@]2(C=C(c3ccoc3)C[C@@H](C)C2)OC1=O ZINC000015221806 176056258 /nfs/dbraw/zinc/05/62/58/176056258.db2.gz YDUFVPKWFQXSAZ-HFAKWTLXSA-N 0 0 246.306 3.415 1 0 BGAFRN CC1=Cc2c(c(O)c(C)c(CCO)c2C)[C@H]1C ZINC000015258225 290779597 /nfs/dbraw/zinc/77/95/97/290779597.db2.gz IJEGRKIUFWRYIL-VIFPVBQESA-N 0 0 232.323 3.064 1 0 biogenic,in-vitro BGAFRN Cc1ccc2c(n1)C[C@H](C(C)(C)O)CC[C@H]2C ZINC000015265309 560229924 /nfs/dbraw/zinc/22/99/24/560229924.db2.gz LWYMRLDOLMZJGZ-ZYHUDNBSSA-N 0 0 233.355 3.217 1 0 biogenic,in-vitro BGAFRN CC1=C[C@@H]2C[C@]3(C=COC3=O)C(C)(C)[C@@H]2CC1 ZINC000015273509 168126571 /nfs/dbraw/zinc/12/65/71/168126571.db2.gz HWHSQYHUXOMAFF-JMSVASOKSA-N 0 0 232.323 3.446 1 0 BGAFRN CC1(C)CCC[C@]1(C)c1cc(CO)ccc1O ZINC000015273654 560230078 /nfs/dbraw/zinc/23/00/78/560230078.db2.gz RWMTZMQSBMDBRO-OAHLLOKOSA-N 0 0 234.339 3.352 1 0 biogenic,in-vitro BGAFRN CC(C)S[C@@H]1C[C@H]2[C@@H](C[C@@]1(C)O)C2(C)C ZINC000016035977 167335924 /nfs/dbraw/zinc/33/59/24/167335924.db2.gz XSMMJHSZJXWLBE-SBFPOUOMSA-N 0 0 228.401 3.314 1 0 BGAFRN CC(C)S[C@H]1C[C@H]2[C@@H](C[C@@]1(C)O)C2(C)C ZINC000016035978 167336331 /nfs/dbraw/zinc/33/63/31/167336331.db2.gz XSMMJHSZJXWLBE-SRRSOLGSSA-N 0 0 228.401 3.314 1 0 BGAFRN O=c1[nH]c2c(c3ccccc13)CCc1ccccc1-2 ZINC000017193012 188107330 /nfs/dbraw/zinc/10/73/30/188107330.db2.gz AMAXBIKMKZRFCE-UHFFFAOYSA-N 0 0 247.297 3.294 1 0 BGAFRN CNC(=S)OCC[C@H](C)CCCC(C)C ZINC000017193017 173316442 /nfs/dbraw/zinc/31/64/42/173316442.db2.gz ROFSWVDUYGCIAG-LLVKDONJSA-N 0 0 231.405 3.360 1 0 BGAFRN CC1(C)C(=O)C[C@@]23CCC[C@@](C)(CC(=O)[C@@H]12)C3 ZINC000017254715 187761255 /nfs/dbraw/zinc/76/12/55/187761255.db2.gz IDXVGRTXFXYOCS-AEGPPILISA-N 0 0 234.339 3.141 1 0 BGAFRN Cc1cccc(NC(=O)C2[C@@H]3CCCC[C@H]23)c1 ZINC000018068528 179126221 /nfs/dbraw/zinc/12/62/21/179126221.db2.gz RVRGKIYDOLOVIA-PBWFPOADSA-N 0 0 229.323 3.370 1 0 BGAFRN COC(=O)c1ccc2n1C1C[C@H]3CC2C[C@@H](C1)C3 ZINC000018130775 173891772 /nfs/dbraw/zinc/89/17/72/173891772.db2.gz MRWCFDRJSCBATG-ZYANWLCNSA-N 0 0 245.322 3.123 1 0 BGAFRN Oc1ccc([C@@H]2OCCc3ccccc32)cc1 ZINC000025977650 183278042 /nfs/dbraw/zinc/27/80/42/183278042.db2.gz GACQYRDXDYFNEN-HNNXBMFYSA-N 0 0 226.275 3.054 1 0 BGAFRN Oc1ccc([C@H]2OCCc3ccccc32)cc1 ZINC000025977657 183279015 /nfs/dbraw/zinc/27/90/15/183279015.db2.gz GACQYRDXDYFNEN-OAHLLOKOSA-N 0 0 226.275 3.054 1 0 BGAFRN Cc1nc2c(Oc3ccccc3)cccn2c1N ZINC000026174453 180066886 /nfs/dbraw/zinc/06/68/86/180066886.db2.gz JEVQLNXPTOHZMX-UHFFFAOYSA-N 0 0 239.278 3.017 1 0 BGAFRN C/C=C1\[C@@H]2C=C(C)C[C@@]1(F)c1ccc(=O)[nH]c1C2 ZINC000026174596 188464290 /nfs/dbraw/zinc/46/42/90/188464290.db2.gz KBXWALUGKCDAGK-JRYCNTDSSA-N 0 0 245.297 3.008 1 0 BGAFRN COc1ccc(/C=C/c2cccnc2)cc1OC ZINC000026261304 175048315 /nfs/dbraw/zinc/04/83/15/175048315.db2.gz AKUYGGPOBONQMT-AATRIKPKSA-N 0 0 241.290 3.269 1 0 BGAFRN COc1ccc(/C=C/c2ccccn2)cc1OC ZINC000026271059 175048422 /nfs/dbraw/zinc/04/84/22/175048422.db2.gz WGWRQOMPMADMNB-SOFGYWHQSA-N 0 0 241.290 3.269 1 0 BGAFRN O=C1NC(=S)SC1=CCCc1ccccc1 ZINC000026276584 183024223 /nfs/dbraw/zinc/02/42/23/183024223.db2.gz MQGDNCQQZIVEPY-NTMALXAHSA-N 0 0 249.360 3.491 1 0 BGAFRN CCc1c2cccc(N(C)C)c2n(C)c1C ZINC000026482631 171740956 /nfs/dbraw/zinc/74/09/56/171740956.db2.gz BCAZMYWJVGHRAZ-UHFFFAOYSA-N 0 0 216.328 3.115 1 0 BGAFRN COc1cc(=O)oc(C)c1/C=C/c1ccccc1 ZINC000026637885 174941883 /nfs/dbraw/zinc/94/18/83/174941883.db2.gz QLVHOCPWXWALTL-CMDGGOBGSA-N 0 0 242.274 3.127 1 0 BGAFRN CC(C)c1ccc2c(c1)[C@H]1OC(=O)N[C@H]1CCC2 ZINC000026643346 167626986 /nfs/dbraw/zinc/62/69/86/167626986.db2.gz BXYOFMNACOROSI-UONOGXRCSA-N 0 0 245.322 3.296 1 0 BGAFRN CC(C)c1ccc2c(c1)[C@@H]1OC(=O)N[C@H]1CCC2 ZINC000026643357 167626274 /nfs/dbraw/zinc/62/62/74/167626274.db2.gz BXYOFMNACOROSI-KBPBESRZSA-N 0 0 245.322 3.296 1 0 BGAFRN CCOC(=O)/C=C/C=C(\C)CC[C@@H]1OC1(C)C ZINC000026719297 187592714 /nfs/dbraw/zinc/59/27/14/187592714.db2.gz BZDGLKIXNUCACN-KKLNMWDTSA-N 0 0 238.327 3.010 1 0 BGAFRN CN1c2ccccc2C(=O)C[C@@H]1c1ccccc1 ZINC000026726859 132333675 /nfs/dbraw/zinc/33/36/75/132333675.db2.gz XYIWVJOUTVYHGO-OAHLLOKOSA-N 0 0 237.302 3.451 1 0 BGAFRN CN1c2ccccc2C(=O)C[C@H]1c1ccccc1 ZINC000026726864 132333557 /nfs/dbraw/zinc/33/35/57/132333557.db2.gz XYIWVJOUTVYHGO-HNNXBMFYSA-N 0 0 237.302 3.451 1 0 BGAFRN COC(=O)[C@H]1[C@@H]2CC[C@@H](C2)C[C@@H]1c1ccccc1 ZINC000026815841 173752759 /nfs/dbraw/zinc/75/27/59/173752759.db2.gz DRIXPIWDZOXGSL-MYPMTAMASA-N 0 0 244.334 3.379 1 0 BGAFRN Cc1ccc(NC(=S)c2ccccn2)cc1F ZINC000026993509 187592957 /nfs/dbraw/zinc/59/29/57/187592957.db2.gz RNSTXXXYXXCIKS-UHFFFAOYSA-N 0 0 246.310 3.317 1 0 BGAFRN c1ccc([C@@H]2Cc3ccccc3NC=N2)cc1 ZINC000027092133 188110461 /nfs/dbraw/zinc/11/04/61/188110461.db2.gz YXYCLARWQZIXDL-HNNXBMFYSA-N 0 0 222.291 3.424 1 0 BGAFRN c1ccc([C@H]2Cc3ccccc3NC=N2)cc1 ZINC000027092140 188109801 /nfs/dbraw/zinc/10/98/01/188109801.db2.gz YXYCLARWQZIXDL-OAHLLOKOSA-N 0 0 222.291 3.424 1 0 BGAFRN Cc1cc(Nc2ccc(C(F)(F)F)cc2)n[nH]1 ZINC000027102135 178192265 /nfs/dbraw/zinc/19/22/65/178192265.db2.gz WXILLJGDWAKFKY-UHFFFAOYSA-N 0 0 241.216 3.481 1 0 BGAFRN O=c1cc(-c2cccnc2)sc2ccccc12 ZINC000027195945 182991063 /nfs/dbraw/zinc/99/10/63/182991063.db2.gz XTLKPNYPVIFOEW-UHFFFAOYSA-N 0 0 239.299 3.324 1 0 BGAFRN CCC[C@@H](C)Nc1nc2cccc(C)c2c(=O)o1 ZINC000027526713 169372638 /nfs/dbraw/zinc/37/26/38/169372638.db2.gz AESKPKJJKZKDHI-SNVBAGLBSA-N 0 0 246.310 3.097 1 0 BGAFRN CCC(CC)Nc1nc2cccc(C)c2c(=O)o1 ZINC000027548212 168394715 /nfs/dbraw/zinc/39/47/15/168394715.db2.gz GVTLCXMWWCKODF-UHFFFAOYSA-N 0 0 246.310 3.097 1 0 BGAFRN CC(C)C[C@@]1(C)CC(=O)c2ccc(O)cc2O1 ZINC000027552059 187255509 /nfs/dbraw/zinc/25/55/09/187255509.db2.gz LCMCTWRBENGILA-AWEZNQCLSA-N 0 0 234.295 3.162 1 0 BGAFRN Cc1cccc(C)c1O[C@H](C)C1=NCCS1 ZINC000027656087 179047757 /nfs/dbraw/zinc/04/77/57/179047757.db2.gz MZBONZIYHMNYGD-LLVKDONJSA-N 0 0 235.352 3.216 1 0 BGAFRN Cc1cccc(C)c1O[C@@H](C)C1=NCCS1 ZINC000027656089 179047662 /nfs/dbraw/zinc/04/76/62/179047662.db2.gz MZBONZIYHMNYGD-NSHDSACASA-N 0 0 235.352 3.216 1 0 BGAFRN Cc1[nH][nH]c(=O)c1Cc1cccc2ccccc21 ZINC000027705664 177539349 /nfs/dbraw/zinc/53/93/49/177539349.db2.gz IQDLCGSNFCGFCV-UHFFFAOYSA-N 0 0 238.290 3.168 1 0 BGAFRN C[C@]12c3ccccc3[C@H](Cc3ccccc31)N2O ZINC000027892219 176550403 /nfs/dbraw/zinc/55/04/03/176550403.db2.gz SOZAUWGJIRNSOQ-JKSUJKDBSA-N 0 0 237.302 3.252 1 0 BGAFRN Cc1nc2[nH]ccc2c(Nc2ccccc2)n1 ZINC000027980987 188110126 /nfs/dbraw/zinc/11/01/26/188110126.db2.gz XZJZDOHBBJZXDC-UHFFFAOYSA-N 0 0 224.267 3.010 1 0 BGAFRN COc1ccc2c(c1)[C@@]1(C)CC[C@@H](O2)C12CC2 ZINC000028088135 175215365 /nfs/dbraw/zinc/21/53/65/175215365.db2.gz FJUNFEHKGUSLIA-ZIAGYGMSSA-N 0 0 230.307 3.288 1 0 BGAFRN CC(C)COc1cccc(N2CCCCC2)n1 ZINC000028226436 132333884 /nfs/dbraw/zinc/33/38/84/132333884.db2.gz BGBGSPRQPWLBHL-UHFFFAOYSA-N 0 0 234.343 3.107 1 0 BGAFRN CC(C)[C@@H](C)Oc1cccc2ccc(N)nc21 ZINC000028373142 167388377 /nfs/dbraw/zinc/38/83/77/167388377.db2.gz UQTSQIVXJFEZMJ-SNVBAGLBSA-N 0 0 230.311 3.240 1 0 in-vivo BGAFRN CCC(CC)Oc1cccc2ccc(N)nc21 ZINC000028373156 168395083 /nfs/dbraw/zinc/39/50/83/168395083.db2.gz ZYSOQSQXCCTFTO-UHFFFAOYSA-N 0 0 230.311 3.384 1 0 in-vivo BGAFRN C[C@@H]1CC[C@@H](Oc2cccc3ccc(N)nc32)C1 ZINC000028383608 176215346 /nfs/dbraw/zinc/21/53/46/176215346.db2.gz XSBYTVRYECCAPQ-ZYHUDNBSSA-N 0 0 242.322 3.384 1 0 in-vivo BGAFRN C[C@H]1CC[C@@H](Oc2cccc3ccc(N)nc32)C1 ZINC000028383614 177194069 /nfs/dbraw/zinc/19/40/69/177194069.db2.gz XSBYTVRYECCAPQ-CMPLNLGQSA-N 0 0 242.322 3.384 1 0 in-vivo BGAFRN C[C@@H]1CC[C@H](Oc2cccc3ccc(N)nc32)C1 ZINC000028383620 176235578 /nfs/dbraw/zinc/23/55/78/176235578.db2.gz XSBYTVRYECCAPQ-PWSUYJOCSA-N 0 0 242.322 3.384 1 0 in-vivo BGAFRN C[C@H]1CC[C@H](Oc2cccc3ccc(N)nc32)C1 ZINC000028383625 177206092 /nfs/dbraw/zinc/20/60/92/177206092.db2.gz XSBYTVRYECCAPQ-JQWIXIFHSA-N 0 0 242.322 3.384 1 0 in-vivo BGAFRN Cc1cccc2c1NC(=O)NC21CCCCC1 ZINC000028385223 179219808 /nfs/dbraw/zinc/21/98/08/179219808.db2.gz DBTGWJQDWPKNNM-UHFFFAOYSA-N 0 0 230.311 3.290 1 0 BGAFRN CC[C@H](C)COc1cccc2ccc(N)nc21 ZINC000028385349 171291728 /nfs/dbraw/zinc/29/17/28/171291728.db2.gz YLIRVLXATQGNTR-JTQLQIEISA-N 0 0 230.311 3.242 1 0 in-vivo BGAFRN CC(C)CCOc1cccc2ccc(N)nc21 ZINC000028385354 166884018 /nfs/dbraw/zinc/88/40/18/166884018.db2.gz RGLJKEQVQXDAIT-UHFFFAOYSA-N 0 0 230.311 3.242 1 0 in-vivo BGAFRN CCC[C@@H](C)Oc1cccc2ccc(N)nc21 ZINC000028389137 169372681 /nfs/dbraw/zinc/37/26/81/169372681.db2.gz KMEFXXMANWGJCR-SNVBAGLBSA-N 0 0 230.311 3.384 1 0 in-vivo BGAFRN CCn1c2ccncc2nc1-c1ccccc1 ZINC000028398048 172130538 /nfs/dbraw/zinc/13/05/38/172130538.db2.gz NWFAOTMMMFOPSB-UHFFFAOYSA-N 0 0 223.279 3.118 1 0 BGAFRN Cc1cc2c(ccc3ccc(=O)sc23)n1C ZINC000028524674 178293919 /nfs/dbraw/zinc/29/39/19/178293919.db2.gz LCEIAFMDZYSWDE-UHFFFAOYSA-N 0 0 229.304 3.062 1 0 BGAFRN CCCOc1cccnc1Nc1cccc(C)n1 ZINC000028527226 169328261 /nfs/dbraw/zinc/32/82/61/169328261.db2.gz RTXPZBMXKJAKMK-UHFFFAOYSA-N 0 0 243.310 3.317 1 0 BGAFRN Cc1cccc(Nc2ncccc2OC(C)C)n1 ZINC000028527228 179160851 /nfs/dbraw/zinc/16/08/51/179160851.db2.gz GQRITWHPIDXXRS-UHFFFAOYSA-N 0 0 243.310 3.316 1 0 BGAFRN COc1cccc(F)c1Nc1cccc(C)n1 ZINC000028528757 175274534 /nfs/dbraw/zinc/27/45/34/175274534.db2.gz RGQKYXAKGVQBCC-UHFFFAOYSA-N 0 0 232.258 3.281 1 0 BGAFRN O[C@H](c1ccc(OCc2ccco2)cc1)C1CC1 ZINC000028528880 183229540 /nfs/dbraw/zinc/22/95/40/183229540.db2.gz BDTNMXORQGDGAL-HNNXBMFYSA-N 0 0 244.290 3.302 1 0 BGAFRN O[C@@H](c1ccc(OCc2ccco2)cc1)C1CC1 ZINC000028528881 183184786 /nfs/dbraw/zinc/18/47/86/183184786.db2.gz BDTNMXORQGDGAL-OAHLLOKOSA-N 0 0 244.290 3.302 1 0 BGAFRN c1c[nH]c(CNc2ccc3ccccc3n2)c1 ZINC000028566740 183327616 /nfs/dbraw/zinc/32/76/16/183327616.db2.gz PODSKRBRVVDCTK-UHFFFAOYSA-N 0 0 223.279 3.175 1 0 BGAFRN COc1ccc(-c2nocc3cccc2-3)cc1 ZINC000028569186 175043224 /nfs/dbraw/zinc/04/32/24/175043224.db2.gz ACZAWBDGXSWNFN-UHFFFAOYSA-N 0 0 225.247 3.455 1 0 BGAFRN Cc1cc(O)cc2c1-c1ccc(O)c(C)c1OC2 ZINC000028571574 178199130 /nfs/dbraw/zinc/19/91/30/178199130.db2.gz UUVHCOKGCFXIER-UHFFFAOYSA-N 0 0 242.274 3.274 1 0 in-vivo BGAFRN CCCCCCc1cc(=O)c2ccccc2n1O ZINC000028643814 188283885 /nfs/dbraw/zinc/28/38/85/188283885.db2.gz SRTMHBUZEWONDZ-UHFFFAOYSA-N 0 0 245.322 3.362 1 0 BGAFRN [O-][n+]1onc2cc(/C=C/C3CCCCC3)ccc21 ZINC000028648443 183318680 /nfs/dbraw/zinc/31/86/80/183318680.db2.gz WLSGCGLYAOTUDD-VOTSOKGWSA-N 0 0 244.294 3.055 1 0 BGAFRN C=Cc1c(N)c(=S)[nH]nc1-c1ccccc1 ZINC000028655258 187937973 /nfs/dbraw/zinc/93/79/73/187937973.db2.gz MHCBIGQFCYAIBI-UHFFFAOYSA-N 0 0 229.308 3.031 1 0 BGAFRN Cc1cc2c(cc3c4c(cccc24)NC3=O)[nH]1 ZINC000028704520 178293421 /nfs/dbraw/zinc/29/34/21/178293421.db2.gz ACTSTIBGWRUXHI-UHFFFAOYSA-N 0 0 222.247 3.195 1 0 in-vivo BGAFRN c1cc2c(nccc2NCCc2ccccc2)[nH]1 ZINC000028706818 183395274 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