smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+]1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1 ZINC000019634642 342952877 /nfs/dbraw/zinc/95/28/77/342952877.db2.gz BJJBVQAWVRUBKV-GJZGRUSLSA-N 1 1 248.414 2.616 1 0 BFAFMO CCC[N@H+]1CCC[C@H]2c3cccnc3CC[C@H]21 ZINC000026005410 169201934 /nfs/dbraw/zinc/20/19/34/169201934.db2.gz UEHJPVCNGHZHGZ-DZGCQCFKSA-N 1 1 230.355 2.986 1 0 BFAFMO CCC[N@H+]1CC[C@H]2c3cccc(O)c3CC[C@@H]21 ZINC000013826537 169207897 /nfs/dbraw/zinc/20/78/97/169207897.db2.gz SHOJVFLWKSRVPH-JSGCOSHPSA-N 1 1 231.339 2.906 1 0 BFAFMO CCC[N@@H+]1CCc2cc3ccccc3n2CC1 ZINC000013535380 169209201 /nfs/dbraw/zinc/20/92/01/169209201.db2.gz JYGINDGSAFNALQ-UHFFFAOYSA-N 1 1 228.339 2.909 1 0 BFAFMO c1ncc(CNc2ccccc2-c2cnco2)[nH]1 ZINC000013860600 183381226 /nfs/dbraw/zinc/38/12/26/183381226.db2.gz XHSSQAAKENOPTK-UHFFFAOYSA-N 1 1 240.266 2.677 1 0 BFAFMO CCc1ccc(C2=C[NH+]3CCC2CC3)o1 ZINC000053174619 171789568 /nfs/dbraw/zinc/78/95/68/171789568.db2.gz CUYJUFFZSFIMQM-UHFFFAOYSA-N 1 1 203.285 2.909 1 0 BFAFMO C[N@H+]1CCc2c3c(ccc2Cl)CC[C@H]3C1 ZINC000027713545 173167260 /nfs/dbraw/zinc/16/72/60/173167260.db2.gz HSVQHQJUIUIWCQ-JTQLQIEISA-N 1 1 221.731 2.858 1 0 BFAFMO C[N@H+]1CCc2ccc(Cl)c3c2[C@@H](CC3)C1 ZINC000027712442 173172396 /nfs/dbraw/zinc/17/23/96/173172396.db2.gz HDFJHMACFRDUNC-JTQLQIEISA-N 1 1 221.731 2.858 1 0 BFAFMO COc1ccc2c(c1)CCC[C@]21CC[N@@H+](C)C1 ZINC000027736222 175208472 /nfs/dbraw/zinc/20/84/72/175208472.db2.gz DQDBBLKLJQIXFD-OAHLLOKOSA-N 1 1 231.339 2.605 1 0 BFAFMO COc1ccc2c(c1)[C@H]1C[C@@H]2[N@H+](C)CCC1 ZINC000027523981 175215321 /nfs/dbraw/zinc/21/53/21/175215321.db2.gz INLXGNMYXKPYGX-YGRLFVJLSA-N 1 1 217.312 2.949 1 0 BFAFMO C[C@H]1C[C@]2(C)C[C@@H](Cc3ccccc32)[N@H+]1C ZINC000029477297 177387814 /nfs/dbraw/zinc/38/78/14/177387814.db2.gz UUIHLUKORNVGJW-NJZAAPMLSA-N 1 1 215.340 2.983 1 0 BFAFMO CCCC[n+]1cccc([C@@H]2CCCN2C)c1 ZINC000042922995 187948325 /nfs/dbraw/zinc/94/83/25/187948325.db2.gz PPXAZJZURJHVMV-AWEZNQCLSA-N 1 1 219.352 2.541 1 0 BFAFMO [NH2+]=C1N[C@H](c2cccs2)Nc2cccc(F)c21 ZINC000058583345 181338686 /nfs/dbraw/zinc/33/86/86/181338686.db2.gz OGKZGPSVQKXXOY-GFCCVEGCSA-N 1 1 247.298 2.717 1 0 in-vitro BFAFMO CCC[N@@H+](CC)[C@H]1CCc2cccc(O)c2C1 ZINC000027561410 169131040 /nfs/dbraw/zinc/13/10/40/169131040.db2.gz RXIVPHXKBOPSJF-ZDUSSCGKSA-N 1 1 233.355 2.981 1 0 BFAFMO CCC[N@H+]1CCC=C2c3cc(O)ccc3OC[C@H]21 ZINC000027849129 169191032 /nfs/dbraw/zinc/19/10/32/169191032.db2.gz GOAIESIEBXUUKO-CQSZACIVSA-N 1 1 245.322 2.652 1 0 BFAFMO CCC[N@H+]1CCC=C(c2csc(C)n2)C1 ZINC000026848298 169191841 /nfs/dbraw/zinc/19/18/41/169191841.db2.gz MQLUFBOCYMRCRW-UHFFFAOYSA-N 1 1 222.357 2.951 1 0 BFAFMO CCC[N@H+]1CCO[C@H]2c3ccccc3CC[C@H]21 ZINC000029392759 169204561 /nfs/dbraw/zinc/20/45/61/169204561.db2.gz AWZLBZREVQLYFE-CABCVRRESA-N 1 1 231.339 2.785 1 0 BFAFMO C[N@H+]1CCCC[C@H]1CC(=O)c1cccs1 ZINC000013554217 173007929 /nfs/dbraw/zinc/00/79/29/173007929.db2.gz KNONMNIXSVWCFB-JTQLQIEISA-N 1 1 223.341 2.805 1 0 BFAFMO C[N@H+]1CCCC[C@H]1[C@@H]1CCc2cccc(O)c2O1 ZINC000013471340 173009585 /nfs/dbraw/zinc/00/95/85/173009585.db2.gz JCNVDCJZLABBNW-JSGCOSHPSA-N 1 1 247.338 2.570 1 0 BFAFMO COc1ccc2c(c1)[C@@H]1CC[N@H+](C)C[C@@H]1CC2 ZINC000013455424 175215759 /nfs/dbraw/zinc/21/57/59/175215759.db2.gz FEUJDFQHFVSOTK-GXTWGEPZSA-N 1 1 231.339 2.677 1 0 BFAFMO COc1cccc(C(=O)[C@@H](C)[NH+]2CCCCC2)c1 ZINC000045301620 175247571 /nfs/dbraw/zinc/24/75/71/175247571.db2.gz VIWKHXNVEIOPSC-GFCCVEGCSA-N 1 1 247.338 2.752 1 0 in-vivo BFAFMO Cc1cccc(OC2=CC[N@@H+](C)CC2)c1 ZINC000013603036 179162540 /nfs/dbraw/zinc/16/25/40/179162540.db2.gz VTZZJNOMDLNCHI-UHFFFAOYSA-N 1 1 203.285 2.593 1 0 BFAFMO Cc1[nH+]cc2n1CCC=C2c1ccc(O)cc1 ZINC000028765709 180177228 /nfs/dbraw/zinc/17/72/28/180177228.db2.gz UJFGERAKTDTPRI-UHFFFAOYSA-N 1 1 226.279 2.733 1 0 BFAFMO CCC[NH+](CCC)CCc1ccc2nn[nH]c2c1 ZINC000027328159 169147420 /nfs/dbraw/zinc/14/74/20/169147420.db2.gz FDQPYJACWKLJIS-UHFFFAOYSA-N 1 1 246.358 2.622 1 0 BFAFMO CCC[NH+](CCC)CCc1ccc2[nH]nnc2c1 ZINC000027328159 169147423 /nfs/dbraw/zinc/14/74/23/169147423.db2.gz FDQPYJACWKLJIS-UHFFFAOYSA-N 1 1 246.358 2.622 1 0 BFAFMO CCC[N@H+]1CCC[C@@H]2c3cc(O)ccc3OC[C@H]21 ZINC000000004090 169198020 /nfs/dbraw/zinc/19/80/20/169198020.db2.gz GSLWRDKYYIQKIM-TZMCWYRMSA-N 1 1 247.338 2.743 1 0 BFAFMO CCC[N@H+]1CCC[C@@H]2c3ccc(O)cc3OC[C@H]21 ZINC000027850541 169198290 /nfs/dbraw/zinc/19/82/90/169198290.db2.gz CQEATFKLDYHKCI-TZMCWYRMSA-N 1 1 247.338 2.743 1 0 BFAFMO CCC[N@H+]1CCC[C@H]2Cc3cccc(O)c3C[C@@H]21 ZINC000013819981 169201651 /nfs/dbraw/zinc/20/16/51/169201651.db2.gz FBOFPTJPVFSAHF-ZFWWWQNUSA-N 1 1 245.366 2.981 1 0 BFAFMO C[N@H+]1CCC[C@H]1Cc1c[nH]c2cc(O)ccc12 ZINC000027419380 173058452 /nfs/dbraw/zinc/05/84/52/173058452.db2.gz FQBIMXGNFGCBJM-NSHDSACASA-N 1 1 230.311 2.510 1 0 BFAFMO C[N@H+]1CCC[C@H]2C[C@@H]1c1ccc(O)cc12 ZINC000027523413 173059150 /nfs/dbraw/zinc/05/91/50/173059150.db2.gz CZSRYFBAUSBQRZ-TVQRCGJNSA-N 1 1 203.285 2.646 1 0 BFAFMO C[N@H+]1C[C@@H]2c3c(N)cccc3[C@H]1[C@H]1C=CC[C@H]12 ZINC000027209847 173190007 /nfs/dbraw/zinc/19/00/07/173190007.db2.gz KQEBFIGSBWGPFB-GOMXZESMSA-N 1 1 226.323 2.545 1 0 BFAFMO COc1ccc(C)c2c1OC[C@@H]1[C@@H]2CCC[N@H+]1C ZINC000027853675 175070393 /nfs/dbraw/zinc/07/03/93/175070393.db2.gz RPENLLADCXGWAG-NWDGAFQWSA-N 1 1 247.338 2.574 1 0 BFAFMO COc1cccc([C@]23CCC[C@H]2C[N@@H+](C)C3)c1 ZINC000072141362 175297597 /nfs/dbraw/zinc/29/75/97/175297597.db2.gz ZUYOKFFWVNAACC-DZGCQCFKSA-N 1 1 231.339 2.679 1 0 BFAFMO C[C@H]1CCC[N@H+]1CCc1ccc(N(C)C)cc1 ZINC000029131442 177109493 /nfs/dbraw/zinc/10/94/93/177109493.db2.gz KKFGTYGYVFMBON-ZDUSSCGKSA-N 1 1 232.371 2.779 1 0 BFAFMO C[C@H]1C[C@H]2CC(=O)[C@@H]3CCC[N@H+]4CCC[C@@H]2[C@]34C1 ZINC000009214630 177387505 /nfs/dbraw/zinc/38/75/05/177387505.db2.gz BCZFSDNVXODRAJ-SMSYFYOWSA-N 1 1 247.382 2.866 1 0 BFAFMO CCC[N@H+]1CC[C@@H]2c3cc(O)ccc3CC[C@H]21 ZINC000000022864 169206632 /nfs/dbraw/zinc/20/66/32/169206632.db2.gz LJDRQPOQHHOXHM-UKRRQHHQSA-N 1 1 231.339 2.906 1 0 BFAFMO CCCOc1ccc2c(c1)CCc1[nH+]ccn1-2 ZINC000095596770 169323263 /nfs/dbraw/zinc/32/32/63/169323263.db2.gz DBDZWZZBHTYEIG-UHFFFAOYSA-N 1 1 228.295 2.760 1 0 BFAFMO CC(C)[N@@H+]1CCc2oc(-c3ccccn3)nc2C1 ZINC000064541023 167027750 /nfs/dbraw/zinc/02/77/50/167027750.db2.gz IPWJEZBHETUQOK-UHFFFAOYSA-N 1 1 243.310 2.503 1 0 BFAFMO CC(C)[N@H+]1CCc2oc(-c3ccccn3)nc2C1 ZINC000064541023 167027752 /nfs/dbraw/zinc/02/77/52/167027752.db2.gz IPWJEZBHETUQOK-UHFFFAOYSA-N 1 1 243.310 2.503 1 0 BFAFMO CC1(C)[C@@H]2C[C@H]1C(C[N@H+]1CCC[C@H](CO)C1)=CC2 ZINC000000217781 168009602 /nfs/dbraw/zinc/00/96/02/168009602.db2.gz PDCQVXFZCJZERL-QEJZJMRPSA-N 1 1 249.398 2.683 1 0 BFAFMO CC1=C[C@@H]2c3ccccc3CC[C@H]2[N@@H+](C)C1 ZINC000027889133 168126653 /nfs/dbraw/zinc/12/66/53/168126653.db2.gz ZUMIIVFYBVDSAZ-HUUCEWRRSA-N 1 1 213.324 2.977 1 0 BFAFMO CCN1c2ccccc2[C@@]2(CC)CC[N@H+](C)[C@@H]12 ZINC000058520108 170041425 /nfs/dbraw/zinc/04/14/25/170041425.db2.gz OSITUDRHKICEAS-LSDHHAIUSA-N 1 1 230.355 2.836 1 0 BFAFMO CCN1c2ccccc2[C@]2(CC)CC[N@H+](C)[C@H]12 ZINC000040846319 170041905 /nfs/dbraw/zinc/04/19/05/170041905.db2.gz OSITUDRHKICEAS-CABCVRRESA-N 1 1 230.355 2.836 1 0 BFAFMO CC[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1C ZINC000169309107 171162673 /nfs/dbraw/zinc/16/26/73/171162673.db2.gz GMODQPOUSSZBSO-GFCCVEGCSA-N 1 1 235.327 2.643 1 0 BFAFMO C[N@H+]1CCCC[C@H]1[C@H]1CCc2ccc(O)cc2O1 ZINC000013471330 173009334 /nfs/dbraw/zinc/00/93/34/173009334.db2.gz BWEKAFCCTNIBFD-UONOGXRCSA-N 1 1 247.338 2.570 1 0 BFAFMO C[N@H+]1C[C@H]2CC(c3ccc(F)nc3)=C[C@H](C2)C1 ZINC000169294394 173189017 /nfs/dbraw/zinc/18/90/17/173189017.db2.gz GITHBFKKVBHLFE-WDEREUQCSA-N 1 1 232.302 2.576 1 0 BFAFMO C[N@@H+]1[C@H]2C=C(c3ccc(Cl)cn3)C[C@@H]1CC2 ZINC000027653467 173207120 /nfs/dbraw/zinc/20/71/20/173207120.db2.gz MHYACAYHOKNGQE-NEPJUHHUSA-N 1 1 234.730 2.985 1 0 BFAFMO COc1ccc([C@@H]2CCc3[nH]c[nH+]c3C2)cc1 ZINC000040877055 175183373 /nfs/dbraw/zinc/18/33/73/175183373.db2.gz XHDKEXKFBSPYHK-LLVKDONJSA-N 1 1 228.295 2.691 1 0 BFAFMO COc1ccc([C@@H]2CCc3[nH+]c[nH]c3C2)cc1 ZINC000040877055 175183375 /nfs/dbraw/zinc/18/33/75/175183375.db2.gz XHDKEXKFBSPYHK-LLVKDONJSA-N 1 1 228.295 2.691 1 0 BFAFMO COc1ccc2c(c1)[C@]1(CC[N@@H+](C)C1)CCC2 ZINC000027733662 175215341 /nfs/dbraw/zinc/21/53/41/175215341.db2.gz WAGQXNPXOFBRMT-HNNXBMFYSA-N 1 1 231.339 2.605 1 0 BFAFMO COc1cccc([C@@H]2CCc3[nH]c[nH+]c3C2)c1 ZINC000040875209 175290478 /nfs/dbraw/zinc/29/04/78/175290478.db2.gz PKWGMVNCXHYOBP-LLVKDONJSA-N 1 1 228.295 2.691 1 0 BFAFMO COc1cccc([C@@H]2CCc3[nH+]c[nH]c3C2)c1 ZINC000040875209 175290480 /nfs/dbraw/zinc/29/04/80/175290480.db2.gz PKWGMVNCXHYOBP-LLVKDONJSA-N 1 1 228.295 2.691 1 0 BFAFMO CCCc1cncc(CC[N@@H+](C)CC)c1 ZINC000028526524 188283875 /nfs/dbraw/zinc/28/38/75/188283875.db2.gz PJMFPDQNWJFIAI-UHFFFAOYSA-N 1 1 206.333 2.528 1 0 BFAFMO CCC[N@@H+](CC)[C@@H]1CCc2cccc(O)c2C1 ZINC000027561408 169131087 /nfs/dbraw/zinc/13/10/87/169131087.db2.gz RXIVPHXKBOPSJF-CYBMUJFWSA-N 1 1 233.355 2.981 1 0 BFAFMO Oc1cccc2c1C[C@H]1CC[N@@H+](CC3CC3)[C@@H]1C2 ZINC000012355950 183297417 /nfs/dbraw/zinc/29/74/17/183297417.db2.gz IOHQVZZQVYGLGG-UKRRQHHQSA-N 1 1 243.350 2.591 1 0 BFAFMO CCC[N@H+]1CCC[C@@H]2c3c(O)cccc3OC[C@H]21 ZINC000027847602 169198433 /nfs/dbraw/zinc/19/84/33/169198433.db2.gz UKQPRJSOSVDGII-NWDGAFQWSA-N 1 1 247.338 2.743 1 0 BFAFMO CCC[N@H+]1CCC[C@@H]2Cc3cccc(O)c3C[C@H]21 ZINC000013819983 169198745 /nfs/dbraw/zinc/19/87/45/169198745.db2.gz FBOFPTJPVFSAHF-UKRRQHHQSA-N 1 1 245.366 2.981 1 0 BFAFMO CCC[N@H+]1CC[C@@H]2Cc3c(cccc3OC)C[C@H]21 ZINC000013826563 169206287 /nfs/dbraw/zinc/20/62/87/169206287.db2.gz HDCVYYTWHHFQGS-UKRRQHHQSA-N 1 1 245.366 2.894 1 0 BFAFMO C[N@H+]1CCCC[C@H]1[C@H]1CCc2cc(O)ccc2O1 ZINC000013471333 173010725 /nfs/dbraw/zinc/01/07/25/173010725.db2.gz OYMKMVHQLKXIBG-DZGCQCFKSA-N 1 1 247.338 2.570 1 0 BFAFMO C[N@H+]1[C@@H]2CC[C@H]1[C@H](c1ccc(Cl)nc1)C2 ZINC000013479025 173207383 /nfs/dbraw/zinc/20/73/83/173207383.db2.gz HLNPMOXPJPCMLY-VWYCJHECSA-N 1 1 222.719 2.685 1 0 BFAFMO COc1ccccc1C1=C[NH+]2CCC1CC2 ZINC000000013755 175321038 /nfs/dbraw/zinc/32/10/38/175321038.db2.gz UPDAFPDJKSGPME-UHFFFAOYSA-N 1 1 215.296 2.762 1 0 BFAFMO COc1ccccc1[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000040395558 175355366 /nfs/dbraw/zinc/35/53/66/175355366.db2.gz QQOAUSLLNSKQPA-JTQLQIEISA-N 1 1 228.295 2.691 1 0 BFAFMO COc1ccccc1[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000040395558 175355367 /nfs/dbraw/zinc/35/53/67/175355367.db2.gz QQOAUSLLNSKQPA-JTQLQIEISA-N 1 1 228.295 2.691 1 0 BFAFMO c1ccc2c(c1)C=C(c1ccncc1)N1CC[NH+]=C21 ZINC000013740235 187251369 /nfs/dbraw/zinc/25/13/69/187251369.db2.gz MFVYQGMRRKNURM-UHFFFAOYSA-N 1 1 247.301 2.656 1 0 BFAFMO CCCc1cncc(OC[C@@H]2CCC[N@H+]2C)c1 ZINC000026571793 187255255 /nfs/dbraw/zinc/25/52/55/187255255.db2.gz SCCWLILDZVYJOK-ZDUSSCGKSA-N 1 1 234.343 2.507 1 0 BFAFMO Clc1ccc2c(c1)[nH+]ccc2N1CC1 ZINC000029134997 180586706 /nfs/dbraw/zinc/58/67/06/180586706.db2.gz YQAFYSGUOLZAJC-UHFFFAOYSA-N 1 1 204.660 2.708 1 0 BFAFMO c1c2ncccc2oc1C1=C[NH+]2CCC1CC2 ZINC000013757456 187932173 /nfs/dbraw/zinc/93/21/73/187932173.db2.gz NXIFJNOHOQFSCE-UHFFFAOYSA-N 1 1 226.279 2.894 1 0 BFAFMO CCC[N@@H+](CC)[C@@H]1CCc2c(O)cccc2C1 ZINC000039249743 169131020 /nfs/dbraw/zinc/13/10/20/169131020.db2.gz YATHGSRZXANWKR-CYBMUJFWSA-N 1 1 233.355 2.981 1 0 BFAFMO CCC[N@H+]1CCO[C@@H]2c3ccccc3CC[C@H]21 ZINC000029392762 169205237 /nfs/dbraw/zinc/20/52/37/169205237.db2.gz AWZLBZREVQLYFE-HUUCEWRRSA-N 1 1 231.339 2.785 1 0 BFAFMO CCC[N@H+]1CCC2=C(CCc3sc(N)nc32)C1 ZINC000013824120 169191910 /nfs/dbraw/zinc/19/19/10/169191910.db2.gz IGLLADILKYAPBC-UHFFFAOYSA-N 1 1 249.383 2.541 1 0 BFAFMO CC[N@H+]1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C ZINC000027078488 170014320 /nfs/dbraw/zinc/01/43/20/170014320.db2.gz ZMAYVLNGIHEQKO-HFBAOOFYSA-N 1 1 245.366 2.936 1 0 BFAFMO C[N@H+]1CC[C@@]2(c3cccc(O)c3)CC=CC[C@H]2C1 ZINC000027633694 173141972 /nfs/dbraw/zinc/14/19/72/173141972.db2.gz FPQCPOYRDZPILW-GOEBONIOSA-N 1 1 243.350 2.932 1 0 BFAFMO C[N@H+]1CCc2ccc(Cl)c3c2[C@H](CC3)C1 ZINC000027712447 173171683 /nfs/dbraw/zinc/17/16/83/173171683.db2.gz HDFJHMACFRDUNC-SNVBAGLBSA-N 1 1 221.731 2.858 1 0 BFAFMO COc1ccc2c(c1)[C@@]1(C)CC[N@@H+](C)[C@@H](C2)C1 ZINC000149617783 175215061 /nfs/dbraw/zinc/21/50/61/175215061.db2.gz UGAQCJNDORUURF-WFASDCNBSA-N 1 1 231.339 2.603 1 0 BFAFMO COc1ccc2c(c1)[C@@]1(CC[N@@H+](C)C1)CCC2 ZINC000027733669 175217034 /nfs/dbraw/zinc/21/70/34/175217034.db2.gz WAGQXNPXOFBRMT-OAHLLOKOSA-N 1 1 231.339 2.605 1 0 BFAFMO COc1cccc(C(=O)[C@H](C)[NH+]2CCCCC2)c1 ZINC000045301618 175247300 /nfs/dbraw/zinc/24/73/00/175247300.db2.gz VIWKHXNVEIOPSC-LBPRGKRZSA-N 1 1 247.338 2.752 1 0 in-vivo BFAFMO C[N@H+]1CCC=C(c2c[nH]c3ccc(O)cc32)C1 ZINC000026750054 188283247 /nfs/dbraw/zinc/28/32/47/188283247.db2.gz DJOAYTZWPNZMQY-UHFFFAOYSA-N 1 1 228.295 2.592 1 0 BFAFMO O[C@@H]1c2c(F)cccc2[NH+]=C2CCCCCN21 ZINC000061945384 183215072 /nfs/dbraw/zinc/21/50/72/183215072.db2.gz URPMDGUMNNBGNG-CYBMUJFWSA-N 1 1 234.274 2.736 3 0 BFAFMO CCC[N@H+]1CCC=C2c3cc(O)ccc3OC[C@@H]21 ZINC000027849123 169191737 /nfs/dbraw/zinc/19/17/37/169191737.db2.gz GOAIESIEBXUUKO-AWEZNQCLSA-N 1 1 245.322 2.652 1 0 BFAFMO CCC[N@H+]1CCC[C@@H]2c3cccnc3CC[C@H]21 ZINC000026005416 169198170 /nfs/dbraw/zinc/19/81/70/169198170.db2.gz UEHJPVCNGHZHGZ-UKRRQHHQSA-N 1 1 230.355 2.986 1 0 BFAFMO CCC[N@H+]1CCC[C@@H]2c3cccc(O)c3OC[C@H]21 ZINC000000010956 169198328 /nfs/dbraw/zinc/19/83/28/169198328.db2.gz BJMSUUATNLDQQZ-DGCLKSJQSA-N 1 1 247.338 2.743 1 0 BFAFMO C[N@H+]1CCCC[C@H]1[C@@H]1CCc2c(O)cccc2O1 ZINC000013471346 173010450 /nfs/dbraw/zinc/01/04/50/173010450.db2.gz SAFAEJVPQFBPCV-WFASDCNBSA-N 1 1 247.338 2.570 1 0 BFAFMO C[N@H+]1CC[C@@]2(C1)CCCc1ccccc12 ZINC000027761869 173165857 /nfs/dbraw/zinc/16/58/57/173165857.db2.gz BIBARNODTDRLBO-CQSZACIVSA-N 1 1 201.313 2.596 1 0 BFAFMO C[N@H+]1C[C@]2(c3cccc(O)c3)C[C@H]1CCC2 ZINC000002000991 173189866 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MMQVSXNDUIHJLN-UHFFFAOYSA-N 1 1 249.383 2.541 1 0 BFAFMO O=c1[nH]oc(C2CC[NH2+]CC2)c1-c1ccccc1 ZINC000013607826 183310262 /nfs/dbraw/zinc/31/02/62/183310262.db2.gz QTEBXBALJGPXEP-UHFFFAOYSA-N 1 1 244.294 2.514 1 0 in-vivo BFAFMO CC[C@@]12CC[N@@H+](C)[C@@H](Cc3ccc(O)cc31)[C@H]2C ZINC000031333694 171218183 /nfs/dbraw/zinc/21/81/83/171218183.db2.gz QGWPXULEDXWEKR-RLCCDNCMSA-N 1 1 245.366 2.936 1 0 BFAFMO CC[C@@]12CC[N@@H+](C)[C@@H](Cc3ccc(O)cc31)[C@@H]2C ZINC000031333689 171218679 /nfs/dbraw/zinc/21/86/79/171218679.db2.gz QGWPXULEDXWEKR-UVBJJODRSA-N 1 1 245.366 2.936 1 0 BFAFMO C[N@H+]1CCCC[C@H]1[C@H]1CCc2cccc(O)c2O1 ZINC000013471327 173009312 /nfs/dbraw/zinc/00/93/12/173009312.db2.gz JCNVDCJZLABBNW-GXTWGEPZSA-N 1 1 247.338 2.570 1 0 BFAFMO C[N@H+]1CC[C@@]2(c3ccc(O)cc3)CC[C@@H]1C2 ZINC000027850837 173140596 /nfs/dbraw/zinc/14/05/96/173140596.db2.gz GTUIXPUWWADVRZ-OCCSQVGLSA-N 1 1 217.312 2.518 1 0 BFAFMO C[N@@H+]1CCc2c3c(c[nH]c3ccc2Cl)C1 ZINC000027719245 173167667 /nfs/dbraw/zinc/16/76/67/173167667.db2.gz ZVHOKJRWBUTZHT-UHFFFAOYSA-N 1 1 220.703 2.809 1 0 BFAFMO C[N@H+]1CCc2c3c(c[nH]c3ccc2Cl)C1 ZINC000027719245 173167669 /nfs/dbraw/zinc/16/76/69/173167669.db2.gz ZVHOKJRWBUTZHT-UHFFFAOYSA-N 1 1 220.703 2.809 1 0 BFAFMO C[N@H+]1C[C@H]2C[C@@]2(c2ccc(Cl)cc2)C1 ZINC000027549803 173199477 /nfs/dbraw/zinc/19/94/77/173199477.db2.gz PPQBFAJGVREEGL-PWSUYJOCSA-N 1 1 207.704 2.543 1 0 BFAFMO C[N@@H+]1[C@H]2C=C(c3cccnc3)C[C@@H]1CCC2 ZINC000000017479 173205643 /nfs/dbraw/zinc/20/56/43/173205643.db2.gz APTUPAXCDMGCCK-KGLIPLIRSA-N 1 1 214.312 2.722 1 0 BFAFMO COc1ccc(CC[N@@H+]2CC=CCC2)cc1OC ZINC000073224324 175090548 /nfs/dbraw/zinc/09/05/48/175090548.db2.gz ZCNRONWKKLYGKC-UHFFFAOYSA-N 1 1 247.338 2.508 1 0 BFAFMO COc1ccc([C@H]2C[N@@H+]3CCCC[C@@H]3CO2)cc1 ZINC000169315898 175195663 /nfs/dbraw/zinc/19/56/63/175195663.db2.gz VBWZSTYUCACGIZ-UKRRQHHQSA-N 1 1 247.338 2.621 1 0 BFAFMO COc1ccc([C@H]2C[N@H+]3CCCC[C@@H]3CO2)cc1 ZINC000169315898 175195665 /nfs/dbraw/zinc/19/56/65/175195665.db2.gz VBWZSTYUCACGIZ-UKRRQHHQSA-N 1 1 247.338 2.621 1 0 BFAFMO COc1cccc([C@@H]2C[N@@H+]3CCCC[C@@H]3CO2)c1 ZINC000169315893 175290778 /nfs/dbraw/zinc/29/07/78/175290778.db2.gz IALDDQHJTXUTIC-HIFRSBDPSA-N 1 1 247.338 2.621 1 0 BFAFMO COc1cccc([C@@H]2C[N@H+]3CCCC[C@@H]3CO2)c1 ZINC000169315893 175290780 /nfs/dbraw/zinc/29/07/80/175290780.db2.gz IALDDQHJTXUTIC-HIFRSBDPSA-N 1 1 247.338 2.621 1 0 BFAFMO COc1cccc([C@]23C[C@H](CCC2)[N@@H+](C)C3)c1 ZINC000031983294 175291943 /nfs/dbraw/zinc/29/19/43/175291943.db2.gz ORHIDWGJUMDDCY-ZFWWWQNUSA-N 1 1 231.339 2.821 1 0 BFAFMO COc1cccc([C@H]2C[N@@H+]3CCCC[C@@H]3CO2)c1 ZINC000169315895 175295904 /nfs/dbraw/zinc/29/59/04/175295904.db2.gz IALDDQHJTXUTIC-UKRRQHHQSA-N 1 1 247.338 2.621 1 0 BFAFMO COc1cccc([C@H]2C[N@H+]3CCCC[C@@H]3CO2)c1 ZINC000169315895 175295905 /nfs/dbraw/zinc/29/59/05/175295905.db2.gz IALDDQHJTXUTIC-UKRRQHHQSA-N 1 1 247.338 2.621 1 0 BFAFMO C[C@@H]1CC(OC(=O)c2ccccc2)C[C@H](C)[N@@H+]1C ZINC000005573540 177066371 /nfs/dbraw/zinc/06/63/71/177066371.db2.gz VTLHUCDLENWPBT-ONXXMXGDSA-N 1 1 247.338 2.715 1 0 BFAFMO CCC[N@H+]1CCC=C(c2csc(NC)n2)C1 ZINC000026938695 169191247 /nfs/dbraw/zinc/19/12/47/169191247.db2.gz PYYWPVKGPXCJDC-UHFFFAOYSA-N 1 1 237.372 2.684 1 0 BFAFMO CC1(C)[C@@H]2C[C@H]1C(C[N@H+]1CCC[C@@H](CO)C1)=CC2 ZINC000000217772 168009754 /nfs/dbraw/zinc/00/97/54/168009754.db2.gz PDCQVXFZCJZERL-SNPRPXQTSA-N 1 1 249.398 2.683 1 0 BFAFMO C[N@H+]1C[C@H]2c3c(N)cccc3[C@@H]1[C@@H]1C=CC[C@@H]12 ZINC000058501842 173199048 /nfs/dbraw/zinc/19/90/48/173199048.db2.gz KQEBFIGSBWGPFB-MAWWSGROSA-N 1 1 226.323 2.545 1 0 BFAFMO COc1cc2c(cc1OC)CC([N@@H+](C)C(C)C)C2 ZINC000029225415 175024867 /nfs/dbraw/zinc/02/48/67/175024867.db2.gz UGGJFPRZSVNYPN-UHFFFAOYSA-N 1 1 249.354 2.511 1 0 BFAFMO COc1ccc2c(c1)[C@@H]1C[C@H]2[N@H+](C)CCC1 ZINC000027523982 175216811 /nfs/dbraw/zinc/21/68/11/175216811.db2.gz INLXGNMYXKPYGX-IINYFYTJSA-N 1 1 217.312 2.949 1 0 BFAFMO C[C@@H]1C[N@@H+](C)[C@@H]2Cc3ccc(O)cc3[C@@]1(C)C2 ZINC000029484220 176278298 /nfs/dbraw/zinc/27/82/98/176278298.db2.gz WRTHKCNGTIHYHI-HCKVZZMMSA-N 1 1 231.339 2.546 1 0 BFAFMO C[C@H]1C[C@@]2(C)C[C@H](Cc3ccccc32)[N@H+]1C ZINC000040373593 177352640 /nfs/dbraw/zinc/35/26/40/177352640.db2.gz UUIHLUKORNVGJW-WHOFXGATSA-N 1 1 215.340 2.983 1 0 BFAFMO C[N@H+]1CCC=C2c3cccc4[nH]cc(c43)C[C@@H]21 ZINC000033755716 188110958 /nfs/dbraw/zinc/11/09/58/188110958.db2.gz AHFZNJIKXMBLTJ-AWEZNQCLSA-N 1 1 224.307 2.812 1 0 BFAFMO CCCCc1noc(C2=CCC[N@@H+](CC)C2)n1 ZINC000013820187 188105929 /nfs/dbraw/zinc/10/59/29/188105929.db2.gz OQMXEDWAPMFRMV-UHFFFAOYSA-N 1 1 235.331 2.521 1 0 BFAFMO CCC[N@H+]1CCC=C2c3nc(N)sc3CC[C@@H]21 ZINC000006137658 169190803 /nfs/dbraw/zinc/19/08/03/169190803.db2.gz VOPHHPYKMCJUCP-JTQLQIEISA-N 1 1 249.383 2.539 1 0 BFAFMO c1ccc(OC[C@@H]2CCC[N@H+]3CCCC[C@@H]23)nc1 ZINC000005557644 183420537 /nfs/dbraw/zinc/42/05/37/183420537.db2.gz DHUKKIFFTZDUTP-KBPBESRZSA-N 1 1 246.354 2.725 1 0 BFAFMO CC(C)[N@H+]1CC[C@H](c2cccc(O)c2)C1 ZINC000029247797 167028399 /nfs/dbraw/zinc/02/83/99/167028399.db2.gz QBERVTCRCZTHSQ-LBPRGKRZSA-N 1 1 205.301 2.590 1 0 BFAFMO C[N@H+]1CCCC[C@H]1[C@H]1CCc2c(O)cccc2O1 ZINC000013471335 173010690 /nfs/dbraw/zinc/01/06/90/173010690.db2.gz SAFAEJVPQFBPCV-SWLSCSKDSA-N 1 1 247.338 2.570 1 0 BFAFMO C[N@H+]1CC[C@]2(C1)CCCc1ccccc12 ZINC000027761861 173137951 /nfs/dbraw/zinc/13/79/51/173137951.db2.gz BIBARNODTDRLBO-AWEZNQCLSA-N 1 1 201.313 2.596 1 0 BFAFMO C[N@@H+]1C[C@H]2C=C(c3ccc(F)nc3)C[C@H](C2)C1 ZINC000095572737 173187830 /nfs/dbraw/zinc/18/78/30/173187830.db2.gz GITHBFKKVBHLFE-MNOVXSKESA-N 1 1 232.302 2.576 1 0 BFAFMO COc1ccccc1[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000040395557 175349224 /nfs/dbraw/zinc/34/92/24/175349224.db2.gz QQOAUSLLNSKQPA-SNVBAGLBSA-N 1 1 228.295 2.691 1 0 BFAFMO COc1ccccc1[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000040395557 175349226 /nfs/dbraw/zinc/34/92/26/175349226.db2.gz QQOAUSLLNSKQPA-SNVBAGLBSA-N 1 1 228.295 2.691 1 0 BFAFMO