smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[C@H](C#N)C(=O)c1ccsc1 86314330 535572655 /nfs/dbraw/zinc/57/26/55/535572655.db2.gz RBKAHDVCLGWJML-MRVPVSSYSA-N 0 0 193.271 2.871 50 30 AFEARN CC(C)(C)[C@@H]1C=CC(=O)CC1 34115297 537792582 /nfs/dbraw/zinc/79/25/82/537792582.db2.gz JVUQEKLVFLSSTL-MRVPVSSYSA-N 0 0 152.237 2.568 50 30 AFEARN CC(C)(C)[C@H]1C=CC(=O)CC1 38292478 537832067 /nfs/dbraw/zinc/83/20/67/537832067.db2.gz JVUQEKLVFLSSTL-QMMMGPOBSA-N 0 0 152.237 2.568 50 30 AFEARN CCO/C=C/C(=O)C1CCCCC1 82556901 537883863 /nfs/dbraw/zinc/88/38/63/537883863.db2.gz CNXLTSLLJADCJI-CMDGGOBGSA-N 0 0 182.263 2.686 50 30 AFEARN CCO/C=C/C(=O)c1ccccc1F 82545888 537883871 /nfs/dbraw/zinc/88/38/71/537883871.db2.gz CZJUDHVACOATBO-BQYQJAHWSA-N 0 0 194.205 2.559 50 30 AFEARN CCO/C=C1/C[C@@H](C(C)C)CCC1=O 82556896 537883878 /nfs/dbraw/zinc/88/38/78/537883878.db2.gz CAZTYHKIUFUKGD-DFYQSJSGSA-N 0 0 196.290 2.932 50 30 AFEARN C=C(C)c1cccc(F)c1 82762068 537884352 /nfs/dbraw/zinc/88/43/52/537884352.db2.gz RSKZYVKOUASPDU-UHFFFAOYSA-N 0 0 136.169 2.859 50 30 AFEARN CCO/C=C1/C[C@@H](CC)CCC1=O 82556848 537885397 /nfs/dbraw/zinc/88/53/97/537885397.db2.gz FFZZJDJXBHJEAK-CUQRQBARSA-N 0 0 182.263 2.686 50 30 AFEARN CCO/C=C/C(=O)c1ccccc1C 82556771 537885892 /nfs/dbraw/zinc/88/58/92/537885892.db2.gz KWYJQPSRVZWCBE-CMDGGOBGSA-N 0 0 190.242 2.728 50 30 AFEARN CCO/C=C/C(=O)c1ccc(C)s1 82545900 537886165 /nfs/dbraw/zinc/88/61/65/537886165.db2.gz OLNRNFLFOBUZLK-VOTSOKGWSA-N 0 0 196.271 2.789 50 30 AFEARN CCO/C=C/C(=O)c1ccc(C)cc1 82545907 537886315 /nfs/dbraw/zinc/88/63/15/537886315.db2.gz XTRCYNNJFNAZHA-CMDGGOBGSA-N 0 0 190.242 2.728 50 30 AFEARN CCO/C=C/C(=O)c1cccc(F)c1 82545887 537886572 /nfs/dbraw/zinc/88/65/72/537886572.db2.gz HWZRJVAOYFEITD-VOTSOKGWSA-N 0 0 194.205 2.559 50 30 AFEARN CCO/C=C1/C[C@H](CC)CCC1=O 82556846 537886828 /nfs/dbraw/zinc/88/68/28/537886828.db2.gz FFZZJDJXBHJEAK-URLRMUCDSA-N 0 0 182.263 2.686 50 30 AFEARN CCO/C=C1/C[C@H](C(C)C)CCC1=O 82556893 537886965 /nfs/dbraw/zinc/88/69/65/537886965.db2.gz CAZTYHKIUFUKGD-UBYNWHESSA-N 0 0 196.290 2.932 50 30 AFEARN N#Cc1sccc1-c1ccoc1 725246387 537896883 /nfs/dbraw/zinc/89/68/83/537896883.db2.gz XXYBYZLBWMECQS-UHFFFAOYSA-N 0 0 175.212 2.880 50 30 AFEARN Cc1ccc(-c2c[nH]nc2C)cc1C#N 725271864 537932722 /nfs/dbraw/zinc/93/27/22/537932722.db2.gz JUKVYPDBXVLYBR-UHFFFAOYSA-N 0 0 197.241 2.565 50 30 AFEARN C=CCc1cc(C)ccc1F 96373575 537946290 /nfs/dbraw/zinc/94/62/90/537946290.db2.gz LRYSEDVEXJQPLX-UHFFFAOYSA-N 0 0 150.196 2.863 50 30 AFEARN C=C(C)C(=O)Nc1ccc(C)cc1C 140421882 537992745 /nfs/dbraw/zinc/99/27/45/537992745.db2.gz NUWSUHJTDXMVKM-UHFFFAOYSA-N 0 0 189.258 2.818 50 30 AFEARN C=CCc1cccc(F)c1F 147200401 538004241 /nfs/dbraw/zinc/00/42/41/538004241.db2.gz DNUBARBXNUPEHX-UHFFFAOYSA-N 0 0 154.159 2.693 50 30 AFEARN C=CCc1c(F)cccc1F 148293447 538005873 /nfs/dbraw/zinc/00/58/73/538005873.db2.gz CMPWTFUXUKMCAH-UHFFFAOYSA-N 0 0 154.159 2.693 50 30 AFEARN CCO/C=C(\C)C(=O)c1cccs1 211994071 538188913 /nfs/dbraw/zinc/18/89/13/538188913.db2.gz GOUJWULBZQJPNU-BQYQJAHWSA-N 0 0 196.271 2.871 50 30 AFEARN CC(C)(C)[C@@H]1CCCC[C@]12O[C@@H]2C#N 306446872 538305203 /nfs/dbraw/zinc/30/52/03/538305203.db2.gz VIPZZJXAIACYLX-UMNHJUIQSA-N 0 0 193.290 2.884 50 30 AFEARN CC(C)(C)[C@@H]1CCCC[C@@]12O[C@H]2C#N 306446868 538305135 /nfs/dbraw/zinc/30/51/35/538305135.db2.gz VIPZZJXAIACYLX-JBLDHEPKSA-N 0 0 193.290 2.884 50 30 AFEARN CC(C)(C)[C@@H]1CCCC[C@@]12O[C@@H]2C#N 306446866 538305227 /nfs/dbraw/zinc/30/52/27/538305227.db2.gz VIPZZJXAIACYLX-HOSYDEDBSA-N 0 0 193.290 2.884 50 30 AFEARN CC(C)(C)[C@@H]1CCCC[C@]12O[C@H]2C#N 306446870 538305239 /nfs/dbraw/zinc/30/52/39/538305239.db2.gz VIPZZJXAIACYLX-NHCYSSNCSA-N 0 0 193.290 2.884 50 30 AFEARN CC[C@]1(c2ccc(C)cc2)O[C@H]1C#N 307297198 538314501 /nfs/dbraw/zinc/31/45/01/538314501.db2.gz PKXCJIVQHBQPHW-NWDGAFQWSA-N 0 0 187.242 2.523 50 30 AFEARN CC[C@]1(c2ccc(C)cc2)O[C@@H]1C#N 307297200 538314845 /nfs/dbraw/zinc/31/48/45/538314845.db2.gz PKXCJIVQHBQPHW-VXGBXAGGSA-N 0 0 187.242 2.523 50 30 AFEARN CC[C@@]1(c2ccc(C)cc2)O[C@@H]1C#N 307297197 538314876 /nfs/dbraw/zinc/31/48/76/538314876.db2.gz PKXCJIVQHBQPHW-NEPJUHHUSA-N 0 0 187.242 2.523 50 30 AFEARN CC[C@@]1(c2ccc(C)cc2)O[C@H]1C#N 307297199 538314890 /nfs/dbraw/zinc/31/48/90/538314890.db2.gz PKXCJIVQHBQPHW-RYUDHWBXSA-N 0 0 187.242 2.523 50 30 AFEARN CC(C)[C@H]1CC[C@@H](C)C[C@]12O[C@@H]2C#N 307575348 538318088 /nfs/dbraw/zinc/31/80/88/538318088.db2.gz IKZQTOCBQOSQKK-KKOKHZNYSA-N 0 0 193.290 2.740 50 30 AFEARN CC(C)[C@H]1CC[C@@H](C)C[C@]12O[C@H]2C#N 307575350 538318100 /nfs/dbraw/zinc/31/81/00/538318100.db2.gz IKZQTOCBQOSQKK-WYUUTHIRSA-N 0 0 193.290 2.740 50 30 AFEARN CC(C)[C@H]1CC[C@@H](C)C[C@@]12O[C@H]2C#N 307575349 538318174 /nfs/dbraw/zinc/31/81/74/538318174.db2.gz IKZQTOCBQOSQKK-WISYIIOYSA-N 0 0 193.290 2.740 50 30 AFEARN CC(C)[C@H]1CC[C@@H](C)C[C@@]12O[C@@H]2C#N 307575347 538318252 /nfs/dbraw/zinc/31/82/52/538318252.db2.gz IKZQTOCBQOSQKK-DDHJBXDOSA-N 0 0 193.290 2.740 50 30 AFEARN N#Cc1cnc2cccc(Cl)c2c1 669371064 538442177 /nfs/dbraw/zinc/44/21/77/538442177.db2.gz VKDJXCCKDOGUBC-UHFFFAOYSA-N 0 0 188.617 2.760 50 30 AFEARN CCC[C@]1(c2ccccc2)O[C@H]1C#N 307751567 541331996 /nfs/dbraw/zinc/33/19/96/541331996.db2.gz OKGDMFPQEDSHQA-NWDGAFQWSA-N 0 0 187.242 2.604 50 30 AFEARN CCC[C@@]1(c2ccccc2)O[C@H]1C#N 307751568 541332035 /nfs/dbraw/zinc/33/20/35/541332035.db2.gz OKGDMFPQEDSHQA-RYUDHWBXSA-N 0 0 187.242 2.604 50 30 AFEARN CCC[C@@]1(c2ccccc2)O[C@@H]1C#N 307751566 541332146 /nfs/dbraw/zinc/33/21/46/541332146.db2.gz OKGDMFPQEDSHQA-NEPJUHHUSA-N 0 0 187.242 2.604 50 30 AFEARN CCC[C@]1(c2ccccc2)O[C@@H]1C#N 307751569 541332260 /nfs/dbraw/zinc/33/22/60/541332260.db2.gz OKGDMFPQEDSHQA-VXGBXAGGSA-N 0 0 187.242 2.604 50 30 AFEARN N#Cc1sccc1-c1ccncc1 259450937 573442026 /nfs/dbraw/zinc/44/20/26/573442026.db2.gz NYKVHYURGNXLMH-UHFFFAOYSA-N 0 0 186.239 2.682 50 30 AFEARN Cc1[nH]c2ccccc2c1CCC=O 75577808 573627674 /nfs/dbraw/zinc/62/76/74/573627674.db2.gz WTLVNHYUIHOQEP-UHFFFAOYSA-N 0 0 187.242 2.608 50 30 AFEARN [N-]=[N+]=Nc1ccc(Br)cn1 87667249 574005280 /nfs/dbraw/zinc/00/52/80/574005280.db2.gz SDNMILYGTDYJNH-UHFFFAOYSA-N 0 0 199.011 2.786 50 30 AFEARN C(#Cc1ccco1)Cc1ccccc1 968385 560180214 /nfs/dbraw/zinc/18/02/14/560180214.db2.gz ICRHFCVRNWSKQH-UHFFFAOYSA-N 0 0 182.222 2.874 50 30 in-vitro AFEARN N#Cc1c[nH]c(-c2ccccc2)c1 34179557 1169068862 /nfs/dbraw/zinc/06/88/62/1169068862.db2.gz QHCBCVFLFCKZJA-UHFFFAOYSA-N 0 0 168.199 2.553 50 30 AFEARN C=C[C@@H](C)C[C@H](C)/C=C/C(=O)OCC 44628625 1169091485 /nfs/dbraw/zinc/09/14/85/1169091485.db2.gz SKVHAMZYLIILOO-QSNNZYTBSA-N 0 0 196.290 2.954 50 30 AFEARN CCC/C=C(/CC)C(C)=O 105961176 1169141456 /nfs/dbraw/zinc/14/14/56/1169141456.db2.gz FWZCRSVKRMIWPD-CLFYSBASSA-N 0 0 140.226 2.712 50 30 AFEARN N#Cc1sc2ccccc2c1F 725378604 673940828 /nfs/dbraw/zinc/94/08/28/673940828.db2.gz HYXBWVBQDDLXEM-UHFFFAOYSA-N 0 0 177.203 2.912 50 30 AFEARN C=C[C@@H]1CC[C@@H](C=C)[C@H](C)O1 101016089 673961559 /nfs/dbraw/zinc/96/15/59/673961559.db2.gz MZKLBPGOWLRPRG-IVZWLZJFSA-N 0 0 152.237 2.542 50 30 AFEARN CCCC(=O)[C@@H](C#N)c1ccccc1 36930334 674021458 /nfs/dbraw/zinc/02/14/58/674021458.db2.gz WOWZLACRYYWSFE-NSHDSACASA-N 0 0 187.242 2.663 50 30 AFEARN CCCC(=O)[C@H](C#N)c1ccccc1 36930335 674021403 /nfs/dbraw/zinc/02/14/03/674021403.db2.gz WOWZLACRYYWSFE-LLVKDONJSA-N 0 0 187.242 2.663 50 30 AFEARN COc1ccc(CC[C@H](C)S)cc1 37846593 674062964 /nfs/dbraw/zinc/06/29/64/674062964.db2.gz MIUVFOSZESASLR-VIFPVBQESA-N 0 0 196.315 2.946 50 30 AFEARN COc1ccc(CC[C@@H](C)S)cc1 37846594 674062940 /nfs/dbraw/zinc/06/29/40/674062940.db2.gz MIUVFOSZESASLR-SECBINFHSA-N 0 0 196.315 2.946 50 30 AFEARN CCC(C)(C)[C@H]1CCC(O)=C(C=O)C1 725344345 674080624 /nfs/dbraw/zinc/08/06/24/674080624.db2.gz UIWJZNXHSXSZQP-UWVGGRQHSA-N 0 0 196.290 2.607 50 30 AFEARN CCC(C)(C)[C@@H]1CCC(O)=C(C=O)C1 725344349 674080759 /nfs/dbraw/zinc/08/07/59/674080759.db2.gz UIWJZNXHSXSZQP-VHSXEESVSA-N 0 0 196.290 2.607 50 30 AFEARN CCC(C)(C)[C@H]1CCC(O)=C(C=O)C1 725344351 674080783 /nfs/dbraw/zinc/08/07/83/674080783.db2.gz UIWJZNXHSXSZQP-ZJUUUORDSA-N 0 0 196.290 2.607 50 30 AFEARN N#CC12CC(c3ccccc3)(C1)C2 261292919 1169457846 /nfs/dbraw/zinc/45/78/46/1169457846.db2.gz MKXLZMSGWPUXMP-UHFFFAOYSA-N 0 0 169.227 2.632 50 30 AFEARN CCO/C=C/C(=O)c1ccc(F)cc1 70159885 566260045 /nfs/dbraw/zinc/26/00/45/566260045.db2.gz YRWQLSIQSKCSQF-BQYQJAHWSA-N 0 0 194.205 2.559 50 30 AFEARN Oc1ccc(C=Nc2ccccn2)cc1 254507334 566287940 /nfs/dbraw/zinc/28/79/40/566287940.db2.gz KZYKNPLZPSHIHM-UHFFFAOYSA-N 0 0 198.225 2.538 50 30 AFEARN CC(C)CC(CC(C)C)=NO 4984142 571831063 /nfs/dbraw/zinc/83/10/63/571831063.db2.gz UCFRVQXGPJMWPG-UHFFFAOYSA-N 0 0 157.257 2.909 50 30 AFEARN Cc1cccc(C#C[Si](C)(C)C)n1 196127972 571871620 /nfs/dbraw/zinc/87/16/20/571871620.db2.gz KRCRFMUDDJJGCS-UHFFFAOYSA-N 0 0 189.334 2.619 50 30 AFEARN Cc1ccc(/C=N/NC(C)(C)C)s1 12572123 571966674 /nfs/dbraw/zinc/96/66/74/571966674.db2.gz POQILTRIYYMHQO-YRNVUSSQSA-N 0 0 196.319 2.779 50 30 AFEARN Cc1cccc([C@H](C)C#N)c1 41046988 571967964 /nfs/dbraw/zinc/96/79/64/571967964.db2.gz RMGYNPBCMHKZCJ-SECBINFHSA-N 0 0 145.205 2.622 50 30 AFEARN Cc1cccc([C@@H](C)C#N)c1 41046987 571969383 /nfs/dbraw/zinc/96/93/83/571969383.db2.gz RMGYNPBCMHKZCJ-VIFPVBQESA-N 0 0 145.205 2.622 50 30 AFEARN C[C@H](S)CCc1ccccc1 20476562 572222883 /nfs/dbraw/zinc/22/28/83/572222883.db2.gz ONUUVTXZBYMCLC-VIFPVBQESA-N 0 0 166.289 2.938 50 30 AFEARN C=CCc1cccc2c1OCCCO2 306517576 572390088 /nfs/dbraw/zinc/39/00/88/572390088.db2.gz BFUAZHOUXFCUDP-UHFFFAOYSA-N 0 0 190.242 2.576 50 30 AFEARN O=C1C=CCCCCCCC1 307807418 572555984 /nfs/dbraw/zinc/55/59/84/572555984.db2.gz ZJVWSGLEWZZJFQ-UHFFFAOYSA-N 0 0 152.237 2.856 50 30 AFEARN C[C@@H]1CCc2cc(C#N)c(Cl)nc21 83389952 572745570 /nfs/dbraw/zinc/74/55/70/572745570.db2.gz BVVLIEYWQFGIMC-ZCFIWIBFSA-N 0 0 192.649 2.656 50 30 AFEARN CCCCN=Nc1ccccc1 254868447 572745292 /nfs/dbraw/zinc/74/52/92/572745292.db2.gz TVUBYAHAPNBNKY-UHFFFAOYSA-N 0 0 162.236 2.884 50 30 AFEARN C[C@H]1CCc2cc(C#N)c(Cl)nc21 83389953 572745466 /nfs/dbraw/zinc/74/54/66/572745466.db2.gz BVVLIEYWQFGIMC-LURJTMIESA-N 0 0 192.649 2.656 50 30 AFEARN C[C@H](C#N)c1cc(F)cc(F)c1 82703719 573159427 /nfs/dbraw/zinc/15/94/27/573159427.db2.gz JMDINCQEJJTRGD-ZCFIWIBFSA-N 0 0 167.158 2.592 50 30 AFEARN N#Cc1sccc1-c1ccccn1 259416151 573318329 /nfs/dbraw/zinc/31/83/29/573318329.db2.gz KWKYBBCWRLCECW-UHFFFAOYSA-N 0 0 186.239 2.682 50 30 AFEARN N#Cc1sccc1-c1cccnc1 259442524 573413950 /nfs/dbraw/zinc/41/39/50/573413950.db2.gz NFIOZIXZZUQCBA-UHFFFAOYSA-N 0 0 186.239 2.682 50 30 AFEARN C[C@@H](C#N)c1cc(F)cc(F)c1 83574171 573557421 /nfs/dbraw/zinc/55/74/21/573557421.db2.gz JMDINCQEJJTRGD-LURJTMIESA-N 0 0 167.158 2.592 50 30 AFEARN O=CCCc1ccc(Cl)c(F)c1 104100369 573952999 /nfs/dbraw/zinc/95/29/99/573952999.db2.gz FQMVLUIOYSDHKA-UHFFFAOYSA-N 0 0 186.613 2.611 50 30 AFEARN C=C[C@@](C)(CCC=C(C)C)OC=O 1677786 574411392 /nfs/dbraw/zinc/41/13/92/574411392.db2.gz JZOCDHMHLGUPFI-NSHDSACASA-N 0 0 182.263 2.851 50 30 endogenous,in-man AFEARN C[C@H]1CC[C@@H](C(C)(C)S)C(=O)C1 409328 574411038 /nfs/dbraw/zinc/41/10/38/574411038.db2.gz RVOKNSFEAOYULQ-JGVFFNPUSA-N 0 0 186.320 2.700 50 30 endogenous,in-man AFEARN C[C@@H]1CC[C@@H](C(C)(C)S)C(=O)C1 409329 574411042 /nfs/dbraw/zinc/41/10/42/574411042.db2.gz RVOKNSFEAOYULQ-HTQZYQBOSA-N 0 0 186.320 2.700 50 30 endogenous,in-man AFEARN C[C@@H]1CC[C@H](C(C)(C)S)C(=O)C1 409331 574411064 /nfs/dbraw/zinc/41/10/64/574411064.db2.gz RVOKNSFEAOYULQ-SFYZADRCSA-N 0 0 186.320 2.700 50 30 endogenous,in-man AFEARN C[C@H]1CC[C@H](C(C)(C)S)C(=O)C1 409330 574411074 /nfs/dbraw/zinc/41/10/74/574411074.db2.gz RVOKNSFEAOYULQ-YUMQZZPRSA-N 0 0 186.320 2.700 50 30 endogenous,in-man AFEARN C=C(C)[C@@H]1CC[C@H](C)C(=O)C1 967813 574411118 /nfs/dbraw/zinc/41/11/18/574411118.db2.gz AZOCECCLWFDTAP-DTWKUNHWSA-N 0 0 152.237 2.568 50 30 endogenous,in-man AFEARN C=C(C)[C@@H]1CC[C@H](C)[C@@H](OC(C)=O)C1 1081096 574411120 /nfs/dbraw/zinc/41/11/20/574411120.db2.gz TUSIZTVSUSBSQI-WCQGTBRESA-N 0 0 196.290 2.930 50 30 endogenous,in-man AFEARN CC1=CC[C@H](CC=O)C1(C)C 1063075 574411123 /nfs/dbraw/zinc/41/11/23/574411123.db2.gz OGCGGWYLHSJRFY-SECBINFHSA-N 0 0 152.237 2.568 50 30 endogenous,in-man AFEARN C=C(C)[C@@H]1CC[C@@H](C)C(=O)C1 967816 574411124 /nfs/dbraw/zinc/41/11/24/574411124.db2.gz AZOCECCLWFDTAP-RKDXNWHRSA-N 0 0 152.237 2.568 50 30 endogenous,in-man AFEARN CC1=CC[C@@H](CC=O)C1(C)C 1063073 574411125 /nfs/dbraw/zinc/41/11/25/574411125.db2.gz OGCGGWYLHSJRFY-VIFPVBQESA-N 0 0 152.237 2.568 50 30 endogenous,in-man AFEARN CCCCCCCCC#CC(=O)OC 1565363 574411212 /nfs/dbraw/zinc/41/12/12/574411212.db2.gz YPUZOJRRZPRXNV-UHFFFAOYSA-N 0 0 196.290 2.913 50 30 endogenous,in-man AFEARN CCCCCCCC(=O)OCC 1648316 574411340 /nfs/dbraw/zinc/41/13/40/574411340.db2.gz YYZUSRORWSJGET-UHFFFAOYSA-N 0 0 172.268 2.910 50 30 endogenous,in-man AFEARN CCCCCCCOC(C)=O 1672876 574411360 /nfs/dbraw/zinc/41/13/60/574411360.db2.gz ZCZSIDMEHXZRLG-UHFFFAOYSA-N 0 0 158.241 2.520 50 30 endogenous,in-man AFEARN CCCCCCCCOC(C)=O 1694404 574411446 /nfs/dbraw/zinc/41/14/46/574411446.db2.gz YLYBTZIQSIBWLI-UHFFFAOYSA-N 0 0 172.268 2.910 50 30 endogenous,in-man AFEARN CCCCCC/C=C/CO 1850444 574411570 /nfs/dbraw/zinc/41/15/70/574411570.db2.gz NSSALFVIQPAIQK-BQYQJAHWSA-N 0 0 142.242 2.505 50 30 endogenous,in-man AFEARN C=C[C@@]1(C)CC[C@@H](C(=C)C)O1 1850667 574411590 /nfs/dbraw/zinc/41/15/90/574411590.db2.gz XIGFNCYVSHOLIF-UWVGGRQHSA-N 0 0 152.237 2.686 50 30 endogenous,in-man AFEARN C=C[C@@]1(C)CC[C@H](C(=C)C)O1 1850666 574411595 /nfs/dbraw/zinc/41/15/95/574411595.db2.gz XIGFNCYVSHOLIF-ZJUUUORDSA-N 0 0 152.237 2.686 50 30 endogenous,in-man AFEARN C=C[C@]1(C)CC[C@H](C(=C)C)O1 1850669 574411599 /nfs/dbraw/zinc/41/15/99/574411599.db2.gz XIGFNCYVSHOLIF-NXEZZACHSA-N 0 0 152.237 2.686 50 30 endogenous,in-man AFEARN CCCCCCCC(OC)OC 1850785 574411608 /nfs/dbraw/zinc/41/16/08/574411608.db2.gz BZOOCKAFKVYAOZ-UHFFFAOYSA-N 0 0 174.284 2.966 50 30 endogenous,in-man AFEARN C=C[C@](C)(CCC=C(C)C)OC=O 1851023 574411657 /nfs/dbraw/zinc/41/16/57/574411657.db2.gz JZOCDHMHLGUPFI-LLVKDONJSA-N 0 0 182.263 2.851 50 30 endogenous,in-man AFEARN CC(C)=C1CC[C@H](C)CC1=O 2011489 574411674 /nfs/dbraw/zinc/41/16/74/574411674.db2.gz NZGWDASTMWDZIW-QMMMGPOBSA-N 0 0 152.237 2.712 50 30 endogenous,in-man AFEARN CCCCCCCCC(=O)OC 2039285 574411749 /nfs/dbraw/zinc/41/17/49/574411749.db2.gz IJXHLVMUNBOGRR-UHFFFAOYSA-N 0 0 172.268 2.910 50 30 endogenous,in-man AFEARN C=C(C)C1CCC(C)(O)CC1 2040990 574411778 /nfs/dbraw/zinc/41/17/78/574411778.db2.gz RUJPNZNXGCHGID-UHFFFAOYSA-N 0 0 154.253 2.504 50 30 endogenous,in-man AFEARN C=C(C)[C@@H]1CC[C@H](C)[C@H](OC(C)=O)C1 3861399 574412026 /nfs/dbraw/zinc/41/20/26/574412026.db2.gz TUSIZTVSUSBSQI-MVWJERBFSA-N 0 0 196.290 2.930 50 30 endogenous,in-man AFEARN C=C(C)[C@@H]1CC[C@@H](C)[C@@H](OC(C)=O)C1 3861397 574412038 /nfs/dbraw/zinc/41/20/38/574412038.db2.gz TUSIZTVSUSBSQI-JLLWLGSASA-N 0 0 196.290 2.930 50 30 endogenous,in-man AFEARN CCC[C@H]1CC(=O)C=C(C)C1 3881404 574412106 /nfs/dbraw/zinc/41/21/06/574412106.db2.gz URQMEZRQHLCJKR-SECBINFHSA-N 0 0 152.237 2.712 50 30 endogenous,in-man AFEARN C=C(C)[C@H]1CC[C@H](C)C(=O)C1 4099110 574412237 /nfs/dbraw/zinc/41/22/37/574412237.db2.gz AZOCECCLWFDTAP-IUCAKERBSA-N 0 0 152.237 2.568 50 30 endogenous,in-man AFEARN C=C(C)[C@H]1CC[C@@H](C)C(=O)C1 4099108 574412242 /nfs/dbraw/zinc/41/22/42/574412242.db2.gz AZOCECCLWFDTAP-BDAKNGLRSA-N 0 0 152.237 2.568 50 30 endogenous,in-man AFEARN C=C[C@]1(C)CC[C@@H](C(=C)C)O1 5195071 574412460 /nfs/dbraw/zinc/41/24/60/574412460.db2.gz XIGFNCYVSHOLIF-VHSXEESVSA-N 0 0 152.237 2.686 50 30 endogenous,in-man AFEARN CC/C=C\CCCCC=O 5227006 574412471 /nfs/dbraw/zinc/41/24/71/574412471.db2.gz RTNPCOBSXBGDMO-ARJAWSKDSA-N 0 0 140.226 2.712 50 30 endogenous,in-man AFEARN CCC[C@@H]1CC(=O)C=C(C)C1 5313579 574412495 /nfs/dbraw/zinc/41/24/95/574412495.db2.gz URQMEZRQHLCJKR-VIFPVBQESA-N 0 0 152.237 2.712 50 30 endogenous,in-man AFEARN CC1=CC(=O)[C@@H](C(C)C)CC1 14589006 574413533 /nfs/dbraw/zinc/41/35/33/574413533.db2.gz YSTPAHQEHQSRJD-SECBINFHSA-N 0 0 152.237 2.568 50 30 endogenous,in-man AFEARN CC1=CC(=O)[C@H](C(C)C)CC1 14589005 574413538 /nfs/dbraw/zinc/41/35/38/574413538.db2.gz YSTPAHQEHQSRJD-VIFPVBQESA-N 0 0 152.237 2.568 50 30 endogenous,in-man AFEARN CC1=CC(=O)C(=C(C)C)CC1 18157343 574413950 /nfs/dbraw/zinc/41/39/50/574413950.db2.gz HKZQJZIFODOLFR-UHFFFAOYSA-N 0 0 150.221 2.632 50 30 endogenous,in-man AFEARN CCCCCC/C=C\C(=O)OC 86047315 574416964 /nfs/dbraw/zinc/41/69/64/574416964.db2.gz ZWNPUELCBZVMDA-HJWRWDBZSA-N 0 0 170.252 2.686 50 30 endogenous,in-man AFEARN CC(C)c1ccc(OC[C@@H]2CO2)cc1 5727519 486709637 /nfs/dbraw/zinc/70/96/37/486709637.db2.gz ZKNANXNFSTVHLT-GFCCVEGCSA-N 0 0 192.258 2.588 50 30 AFEARN CC(C)c1ccc(OC[C@H]2CO2)cc1 5727520 486709725 /nfs/dbraw/zinc/70/97/25/486709725.db2.gz ZKNANXNFSTVHLT-LBPRGKRZSA-N 0 0 192.258 2.588 50 30 AFEARN N#CC(C1CCC1)C1CCC1 213714384 487024401 /nfs/dbraw/zinc/02/44/01/487024401.db2.gz FCDWEAAUGOOYOT-UHFFFAOYSA-N 0 0 149.237 2.726 50 30 in-vitro AFEARN Oc1ccccc1C=Nc1ccccn1 254790483 487133574 /nfs/dbraw/zinc/13/35/74/487133574.db2.gz DYOIUODXXXAPDU-UHFFFAOYSA-N 0 0 198.225 2.538 50 30 AFEARN O=C1CCCCC1=C(Cl)Cl 238499638 582459831 /nfs/dbraw/zinc/45/98/31/582459831.db2.gz GIGMHHYQSSDICJ-UHFFFAOYSA-N 0 0 179.046 2.819 50 30 AFEARN CC(C)(C)C1CCC2(CC1)O[C@@H]2C#N 225231655 582667994 /nfs/dbraw/zinc/66/79/94/582667994.db2.gz HMSHWRGWUCRRAF-SQLBVSGCSA-N 0 0 193.290 2.884 50 30 AFEARN CC(C)(C)C1CCC2(CC1)O[C@H]2C#N 225231620 582668113 /nfs/dbraw/zinc/66/81/13/582668113.db2.gz HMSHWRGWUCRRAF-YZRBJQDESA-N 0 0 193.290 2.884 50 30 AFEARN Cc1cc(F)cc(Cl)c1C#N 299889207 582694665 /nfs/dbraw/zinc/69/46/65/582694665.db2.gz FZEITJQFULLZQV-UHFFFAOYSA-N 0 0 169.586 2.659 50 30 AFEARN CC(C)N=Nc1ccnc(Cl)c1 853393742 583223616 /nfs/dbraw/zinc/22/36/16/583223616.db2.gz AKUNZLNOTDCHDG-UHFFFAOYSA-N 0 0 183.642 2.543 50 30 AFEARN N#CCc1cc(Cl)c(F)cc1F 214504396 490066465 /nfs/dbraw/zinc/06/64/65/490066465.db2.gz SZLMXGXTRBGVJV-UHFFFAOYSA-N 0 0 187.576 2.684 50 30 AFEARN CCCC[C@H](CC)COC(=O)CC#N 1695952 491020869 /nfs/dbraw/zinc/02/08/69/491020869.db2.gz ZNYBQVBNSXLZNI-JTQLQIEISA-N 0 0 197.278 2.660 50 30 AFEARN CCC(C#N)(CC)CC 1696503 491020901 /nfs/dbraw/zinc/02/09/01/491020901.db2.gz BNECGDCGGVACFF-UHFFFAOYSA-N 0 0 125.215 2.726 50 30 in-vitro AFEARN COc1cccc(CCCC#N)c1 32146653 697619212 /nfs/dbraw/zinc/61/92/12/697619212.db2.gz SYCHWZNYFTYNEC-UHFFFAOYSA-N 0 0 175.231 2.541 50 30 AFEARN O=C(CC(=O)C(F)F)c1ccccc1 100708259 697631370 /nfs/dbraw/zinc/63/13/70/697631370.db2.gz QOYJENNXYBSFPU-TWGQIWQCSA-N 0 0 198.168 2.576 50 30 AFEARN Cc1cc2ccccc2n1CCC#N 165574640 697670265 /nfs/dbraw/zinc/67/02/65/697670265.db2.gz LDRXJHFTIOBRGI-UHFFFAOYSA-N 0 0 184.242 2.863 50 30 AFEARN N#CC1(C(F)(F)F)CCCC1 199741452 697681073 /nfs/dbraw/zinc/68/10/73/697681073.db2.gz OCJZECXHONKWKL-UHFFFAOYSA-N 0 0 163.142 2.633 50 30 AFEARN CCC(C#N)(CC)C(=O)OC(C)(C)C 200694456 697681627 /nfs/dbraw/zinc/68/16/27/697681627.db2.gz QNSHPSZSSMNGJH-UHFFFAOYSA-N 0 0 197.278 2.658 50 30 AFEARN CCC(C)(C)[C@@H]1CCC(O)=C(C=O)C1 725344343 698079184 /nfs/dbraw/zinc/07/91/84/698079184.db2.gz UIWJZNXHSXSZQP-NXEZZACHSA-N 0 0 196.290 2.607 50 30 AFEARN N#Cc1ccc(N2CCCCC2)cc1 243635 132178303 /nfs/dbraw/zinc/17/83/03/132178303.db2.gz ZEPXHFFGXQFUDP-UHFFFAOYSA-N 0 0 186.258 2.549 50 30 in-vitro AFEARN N#Cc1ccccc1N1CCCCC1 152720 132178540 /nfs/dbraw/zinc/17/85/40/132178540.db2.gz MEBVSLLKZSAIGK-UHFFFAOYSA-N 0 0 186.258 2.549 50 30 in-vitro AFEARN N#Cc1cccc(N2CCCCC2)c1 3880930 132180465 /nfs/dbraw/zinc/18/04/65/132180465.db2.gz IMEMJQTXKKOYGR-UHFFFAOYSA-N 0 0 186.258 2.549 50 30 AFEARN ON=Cc1cccn1C1CCCCC1 244708331 136418644 /nfs/dbraw/zinc/41/86/44/136418644.db2.gz KRTBJOFUIXSBCE-UHFFFAOYSA-N 0 0 192.262 2.801 50 30 AFEARN CCc1c(C)[nH]c(=S)c(C#N)c1C 62977 342925313 /nfs/dbraw/zinc/92/53/13/342925313.db2.gz IMLGWNWCXQYTLB-UHFFFAOYSA-N 0 0 192.287 2.795 50 30 AFEARN O=C1C=C(Nc2ccccc2)CCC1 153611 342928557 /nfs/dbraw/zinc/92/85/57/342928557.db2.gz IVONJXTZXFTWNA-UHFFFAOYSA-N 0 0 187.242 2.735 50 30 AFEARN N#Cc1ccc2ccccc2c1 1510099 342946221 /nfs/dbraw/zinc/94/62/21/342946221.db2.gz AZKDTTQQTKDXLH-UHFFFAOYSA-N 0 0 153.184 2.711 50 30 in-vitro AFEARN CCCC[C@@H](CC)COC[C@H]1CO1 1556922 342947015 /nfs/dbraw/zinc/94/70/15/342947015.db2.gz BBBUAWSVILPJLL-MNOVXSKESA-N 0 0 186.295 2.618 50 30 AFEARN C=C(C)OP(=O)(OCC)OCC 1558425 342947023 /nfs/dbraw/zinc/94/70/23/342947023.db2.gz PSIRYXWQEOZQRA-UHFFFAOYSA-N 0 0 194.167 2.718 50 30 in-vitro AFEARN Cc1ccc(C#N)c(Cl)c1 1558551 342947054 /nfs/dbraw/zinc/94/70/54/342947054.db2.gz LKWQNMIDLFGETG-UHFFFAOYSA-N 0 0 151.596 2.520 50 30 in-vitro AFEARN CCCCCCCC[N+](=O)[O-] 1666938 342955588 /nfs/dbraw/zinc/95/55/88/342955588.db2.gz KLGHUFNKRIWCDQ-UHFFFAOYSA-N 0 0 159.229 2.624 50 30 in-vitro AFEARN CCCCCCCC(=O)OC 1666990 342955596 /nfs/dbraw/zinc/95/55/96/342955596.db2.gz JGHZJRVDZXSNKQ-UHFFFAOYSA-N 0 0 158.241 2.520 50 30 endogenous,in-man AFEARN Cc1cc(Br)ccc1C#N 1758063 342963860 /nfs/dbraw/zinc/96/38/60/342963860.db2.gz LPEBMDFRIKYFCF-UHFFFAOYSA-N 0 0 196.047 2.629 50 30 in-vitro AFEARN CCC(=O)/C=C/c1ccc(OC)cc1 1720167 342962238 /nfs/dbraw/zinc/96/22/38/342962238.db2.gz SLDQOBRACOQXGE-QPJJXVBHSA-N 0 0 190.242 2.688 50 30 endogenous,in-man AFEARN CC[C@@H](O)CCC#Cc1ccccc1 2166076 342970413 /nfs/dbraw/zinc/97/04/13/342970413.db2.gz IEGUXGAGXFFGIQ-CYBMUJFWSA-N 0 0 188.270 2.589 50 30 AFEARN Cc1cn(CCC#N)c2ccccc12 2169234 342970422 /nfs/dbraw/zinc/97/04/22/342970422.db2.gz RGVHVYXPVVRNAJ-UHFFFAOYSA-N 0 0 184.242 2.863 50 30 AFEARN CCC(=O)/C(C)=C/CC(C)C 3122409 342980841 /nfs/dbraw/zinc/98/08/41/342980841.db2.gz NPLNWAKQRCZMLA-VQHVLOKHSA-N 0 0 154.253 2.958 50 30 AFEARN CC1(c2ccccc2)C=CC(=O)C=C1 3132680 342980920 /nfs/dbraw/zinc/98/09/20/342980920.db2.gz NRVYQWOHUGLXOW-UHFFFAOYSA-N 0 0 184.238 2.639 50 30 AFEARN Cc1ccc(NCCC#N)cc1C 3300894 342982477 /nfs/dbraw/zinc/98/24/77/342982477.db2.gz GROVOTMEUUNEHM-UHFFFAOYSA-N 0 0 174.247 2.629 50 30 AFEARN CC/C(=N\O)c1ccc(C)cc1 4293952 342990151 /nfs/dbraw/zinc/99/01/51/342990151.db2.gz KJRGLBSIKSRFMS-ZHACJKMWSA-N 0 0 163.220 2.583 50 30 AFEARN Cc1cc(NCCC#N)ccc1Cl 3886731 342986096 /nfs/dbraw/zinc/98/60/96/342986096.db2.gz KIOJOCJCZLFRCQ-UHFFFAOYSA-N 0 0 194.665 2.974 50 30 in-vitro AFEARN CC(C)c1ccc(C(=O)CC#N)cc1 3887909 342986099 /nfs/dbraw/zinc/98/60/99/342986099.db2.gz WHPGQMYJLCNLLE-UHFFFAOYSA-N 0 0 187.242 2.906 50 30 in-vitro AFEARN CC1=C[C@H](C)[C@H](/C=N/O)[C@H](C)C1 4587584 342993038 /nfs/dbraw/zinc/99/30/38/342993038.db2.gz FWRLPSXGBMUNQR-JYWYSSHUSA-N 0 0 167.252 2.685 50 30 AFEARN CC1=C[C@H](C)[C@H](/C=N/O)[C@@H](C)C1 4587585 342993043 /nfs/dbraw/zinc/99/30/43/342993043.db2.gz FWRLPSXGBMUNQR-LZEFRMTCSA-N 0 0 167.252 2.685 50 30 AFEARN Cc1ccc(C)n1-c1ccc(C#N)cc1 4620713 342993523 /nfs/dbraw/zinc/99/35/23/342993523.db2.gz FNDFKQYZEDOHRC-UHFFFAOYSA-N 0 0 196.253 2.966 50 30 in-vitro AFEARN CC[C@@H]1S[C@H](C)C/C(=N\O)[C@H]1C 5575476 343005128 /nfs/dbraw/zinc/00/51/28/343005128.db2.gz YHVCTXUGBPVHTM-XHYYKMJSSA-N 0 0 187.308 2.757 50 30 AFEARN Cc1ncc2c(c1C#N)[C@@H](C)CCC2 5587309 343005522 /nfs/dbraw/zinc/00/55/22/343005522.db2.gz XUOXBTQUAMVECG-QMMMGPOBSA-N 0 0 186.258 2.702 50 30 in-vitro AFEARN Cc1ncc2c(c1C#N)[C@H](C)CCC2 5587311 343005541 /nfs/dbraw/zinc/00/55/41/343005541.db2.gz XUOXBTQUAMVECG-MRVPVSSYSA-N 0 0 186.258 2.702 50 30 in-vitro AFEARN C[C@H](C#N)c1ccc(Cl)cc1 6032427 343011568 /nfs/dbraw/zinc/01/15/68/343011568.db2.gz GIZHRKQXPROIGC-SSDOTTSWSA-N 0 0 165.623 2.967 50 30 AFEARN Cc1cccc(OCCCC#N)c1C 9236093 343021105 /nfs/dbraw/zinc/02/11/05/343021105.db2.gz OMJJDWCZJGCLHW-UHFFFAOYSA-N 0 0 189.258 2.986 50 30 in-vitro AFEARN CC[C@@H]1S[C@@H](C)C/C(=N\O)[C@@H]1C 12416544 343030878 /nfs/dbraw/zinc/03/08/78/343030878.db2.gz YHVCTXUGBPVHTM-GSDMJLGASA-N 0 0 187.308 2.757 50 30 AFEARN CC[C@@H]1S[C@H](C)C/C(=N\O)[C@@H]1C 13775317 343037508 /nfs/dbraw/zinc/03/75/08/343037508.db2.gz YHVCTXUGBPVHTM-IXCGQGPVSA-N 0 0 187.308 2.757 50 30 AFEARN CCCCNC1=CC(=O)CC(C)(C)C1 13301780 343034239 /nfs/dbraw/zinc/03/42/39/343034239.db2.gz RUPJSSMIJPRJDH-UHFFFAOYSA-N 0 0 195.306 2.649 50 30 AFEARN Cc1cc(N=[N+]=[N-])nc(Cl)c1C#N 15080732 343041316 /nfs/dbraw/zinc/04/13/16/343041316.db2.gz HBUSEGKREXQWFY-UHFFFAOYSA-N 0 0 193.597 2.857 50 30 AFEARN Cc1cc(Br)cc(C#N)c1 15443881 343042110 /nfs/dbraw/zinc/04/21/10/343042110.db2.gz JRGGBJGKQMUYOK-UHFFFAOYSA-N 0 0 196.047 2.629 50 30 AFEARN CC(C)c1ccc([C@H]2CO2)cc1 19385902 343054061 /nfs/dbraw/zinc/05/40/61/343054061.db2.gz NCRWHLBHMFVSFC-LLVKDONJSA-N 0 0 162.232 2.881 50 30 in-vitro AFEARN CCCCNc1ccccc1C#N 19921804 343064461 /nfs/dbraw/zinc/06/44/61/343064461.db2.gz VJOGMKBPRFJBQC-UHFFFAOYSA-N 0 0 174.247 2.770 50 30 in-vitro AFEARN CCCC(S)CCC 20476600 343073924 /nfs/dbraw/zinc/07/39/24/343073924.db2.gz OPLGIZOGDFCNCU-UHFFFAOYSA-N 0 0 132.272 2.885 50 30 in-vitro AFEARN C[C@H](C=O)c1ccc(Cl)cc1 32006531 343095759 /nfs/dbraw/zinc/09/57/59/343095759.db2.gz QZJGYKZZJQQIEP-SSDOTTSWSA-N 0 0 168.623 2.642 50 30 AFEARN CC(C)[C@H](C=O)c1ccccc1 32006111 343095769 /nfs/dbraw/zinc/09/57/69/343095769.db2.gz UKEXEDXJYSMZGZ-NSHDSACASA-N 0 0 162.232 2.625 50 30 endogenous,in-man AFEARN Cc1cccc(NC[C@@H](C)C#N)c1 32006809 343095778 /nfs/dbraw/zinc/09/57/78/343095778.db2.gz RUHILZGODXRRRX-JTQLQIEISA-N 0 0 174.247 2.567 50 30 in-vitro AFEARN Cc1cccc(NC[C@H](C)C#N)c1 32006807 343095791 /nfs/dbraw/zinc/09/57/91/343095791.db2.gz RUHILZGODXRRRX-SNVBAGLBSA-N 0 0 174.247 2.567 50 30 in-vitro AFEARN C=C[C@H](CCO)Sc1ccccc1 34236083 343113985 /nfs/dbraw/zinc/11/39/85/343113985.db2.gz XQHUIDDUFDVTJL-SNVBAGLBSA-N 0 0 194.299 2.716 50 30 AFEARN C=CCc1ccc2ccccc2n1 34288282 343115702 /nfs/dbraw/zinc/11/57/02/343115702.db2.gz NUGZWESJXYMAEW-UHFFFAOYSA-N 0 0 169.227 2.963 50 30 AFEARN CC1=C(OCC(C)C)CC[C@H](C)C1=O 36466947 343146366 /nfs/dbraw/zinc/14/63/66/343146366.db2.gz MITGEWZMWAOSSK-VIFPVBQESA-N 0 0 196.290 2.932 50 30 AFEARN CC1=C(OCC(C)C)CC[C@@H](C)C1=O 36466946 343146375 /nfs/dbraw/zinc/14/63/75/343146375.db2.gz MITGEWZMWAOSSK-SECBINFHSA-N 0 0 196.290 2.932 50 30 AFEARN CCC1CCC(C#N)CC1 37245599 343163867 /nfs/dbraw/zinc/16/38/67/343163867.db2.gz PUSZRFDNYYWDRB-UHFFFAOYSA-N 0 0 137.226 2.726 50 30 in-vitro AFEARN C[C@H]1C[C@@H](C#N)CC(C)(C)C1 37245517 343163852 /nfs/dbraw/zinc/16/38/52/343163852.db2.gz CVBCTLYWLHEJQQ-DTWKUNHWSA-N 0 0 151.253 2.972 50 30 in-vitro AFEARN C[C@H](C#N)c1ccc(F)c(F)c1 37245569 343163853 /nfs/dbraw/zinc/16/38/53/343163853.db2.gz DGTWZZXGXGMKHA-ZCFIWIBFSA-N 0 0 167.158 2.592 50 30 AFEARN C[C@H]1C[C@H](C#N)CC(C)(C)C1 37245513 343163863 /nfs/dbraw/zinc/16/38/63/343163863.db2.gz CVBCTLYWLHEJQQ-IUCAKERBSA-N 0 0 151.253 2.972 50 30 in-vitro AFEARN CSc1ccc(C#N)cc1C 38063630 343184166 /nfs/dbraw/zinc/18/41/66/343184166.db2.gz BGEOBICMHWOYBC-UHFFFAOYSA-N 0 0 163.245 2.589 50 30 AFEARN CC1=C2C(=O)CC(C)(C)[C@@H]2CC1 39236789 343207526 /nfs/dbraw/zinc/20/75/26/343207526.db2.gz QQNCJUZOZNCZLI-MRVPVSSYSA-N 0 0 164.248 2.712 50 30 AFEARN CCC1=CC(=O)CC(C)(C)C1 39268976 343209012 /nfs/dbraw/zinc/20/90/12/343209012.db2.gz BHWWOYJEWQVANZ-UHFFFAOYSA-N 0 0 152.237 2.712 50 30 AFEARN CC(C)Cc1ccc(C#N)cc1 41167533 343231049 /nfs/dbraw/zinc/23/10/49/343231049.db2.gz WGSUCWKLLNAUDM-UHFFFAOYSA-N 0 0 159.232 2.757 50 30 AFEARN CCCCCCCn1ccnc1 43300472 343250848 /nfs/dbraw/zinc/25/08/48/343250848.db2.gz NQQMTFKCFYHSBJ-UHFFFAOYSA-N 0 0 166.268 2.854 50 30 AFEARN C[C@H](C#N)CC(=O)c1cccc(F)c1 43368239 343251816 /nfs/dbraw/zinc/25/18/16/343251816.db2.gz FSCRDFFOKDRTJY-QMMMGPOBSA-N 0 0 191.205 2.558 50 30 in-vitro AFEARN Cc1cc(CC#N)c(Cl)cc1F 44369103 343263998 /nfs/dbraw/zinc/26/39/98/343263998.db2.gz RANJXMJWKZHZLE-UHFFFAOYSA-N 0 0 183.613 2.854 50 30 AFEARN Cc1ccc(C)c(N[C@@H](C)C#N)c1 47826226 343273124 /nfs/dbraw/zinc/27/31/24/343273124.db2.gz 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/nfs/dbraw/zinc/34/57/57/343345757.db2.gz VPIAKHNXCOTPAY-UHFFFAOYSA-N 0 0 132.272 2.887 50 30 endogenous,in-man AFEARN COc1ccc(C[C@@H](C)S)cc1 70820301 343533465 /nfs/dbraw/zinc/53/34/65/343533465.db2.gz GRMRAMOBAWMAAL-MRVPVSSYSA-N 0 0 182.288 2.556 50 30 AFEARN COc1ccc(C[C@H](C)S)cc1 70820299 343533515 /nfs/dbraw/zinc/53/35/15/343533515.db2.gz GRMRAMOBAWMAAL-QMMMGPOBSA-N 0 0 182.288 2.556 50 30 AFEARN C[C@H](CC#N)COCc1ccccc1 88462691 343671872 /nfs/dbraw/zinc/67/18/72/343671872.db2.gz ODWXJGOOONGCCG-LLVKDONJSA-N 0 0 189.258 2.753 50 30 AFEARN CCCCn1cnc2cc(C#N)ccc21 95496043 343683957 /nfs/dbraw/zinc/68/39/57/343683957.db2.gz CRDWQTFMKLJZAP-UHFFFAOYSA-N 0 0 199.257 2.708 50 30 AFEARN CC[C@H](C)/N=C/c1ccccc1OC 95704721 343685469 /nfs/dbraw/zinc/68/54/69/343685469.db2.gz WNIMEIHDWXWXAK-YWEFTTLKSA-N 0 0 191.274 2.913 50 30 AFEARN CC(F)(F)c1cccc(C#N)c1 98213534 343707757 /nfs/dbraw/zinc/70/77/57/343707757.db2.gz FVVHWXDEFWFFSD-UHFFFAOYSA-N 0 0 167.158 2.670 50 30 AFEARN CCCCCCCC[S@](C)=O 100168406 343712173 /nfs/dbraw/zinc/71/21/73/343712173.db2.gz PVVATGNFHKTPTA-LLVKDONJSA-N 0 0 176.325 2.725 50 30 AFEARN CC/C(=N/O)c1ccc(C)cc1 102017682 343725309 /nfs/dbraw/zinc/72/53/09/343725309.db2.gz KJRGLBSIKSRFMS-KHPPLWFESA-N 0 0 163.220 2.583 50 30 AFEARN CC1(C)C(/C=N/O)=Nc2ccccc21 103744031 343728034 /nfs/dbraw/zinc/72/80/34/343728034.db2.gz WUUPFUBUULEJMQ-KPKJPENVSA-N 0 0 188.230 2.510 50 30 AFEARN Cc1cc(C#N)c(F)cc1Cl 114673942 343763984 /nfs/dbraw/zinc/76/39/84/343763984.db2.gz CXFAQFCODBUTAP-UHFFFAOYSA-N 0 0 169.586 2.659 50 30 AFEARN CCCCCNc1ccc(C#N)nc1 131876487 343890450 /nfs/dbraw/zinc/89/04/50/343890450.db2.gz XBCAASDGGXDXNO-UHFFFAOYSA-N 0 0 189.262 2.555 50 30 AFEARN C#CC(C)(C)COCc1ccccc1 95644217 166013096 /nfs/dbraw/zinc/01/30/96/166013096.db2.gz VKHWQJGOWVVAHW-UHFFFAOYSA-N 0 0 188.270 2.863 50 30 in-vitro AFEARN C#CC(C)(C)c1ccccc1 82006843 166013664 /nfs/dbraw/zinc/01/36/64/166013664.db2.gz HSLRPBYCTLRWGL-UHFFFAOYSA-N 0 0 144.217 2.597 50 30 AFEARN C#CC12CC3CC(CC(C3)C1)C2 66352040 166013793 /nfs/dbraw/zinc/01/37/93/166013793.db2.gz KJNCIYYNPLWHDW-UHFFFAOYSA-N 0 0 160.260 2.836 50 30 in-vitro AFEARN C#CCCC#CCCCC 2579225 166014032 /nfs/dbraw/zinc/01/40/32/166014032.db2.gz IWIDILFDSIIOSB-UHFFFAOYSA-N 0 0 134.222 2.593 50 30 AFEARN C#CC1(C)CCCCC1 60247591 166014054 /nfs/dbraw/zinc/01/40/54/166014054.db2.gz PUGBFDBWJLOUMK-UHFFFAOYSA-N 0 0 122.211 2.590 50 30 AFEARN C#CCC1CCCCC1 2168566 166014252 /nfs/dbraw/zinc/01/42/52/166014252.db2.gz UARFKZSJGDQRLF-UHFFFAOYSA-N 0 0 122.211 2.590 50 30 AFEARN C#CCC#CCCCCC 2579228 166015285 /nfs/dbraw/zinc/01/52/85/166015285.db2.gz PITHRTPWTQFONM-UHFFFAOYSA-N 0 0 134.222 2.593 50 30 AFEARN C#CC1(Cl)CCCCC1 2383255 166015373 /nfs/dbraw/zinc/01/53/73/166015373.db2.gz GBHYSRYVIVDDHC-UHFFFAOYSA-N 0 0 142.629 2.561 50 30 AFEARN C#CCCC1CCCCC1 32098749 166015430 /nfs/dbraw/zinc/01/54/30/166015430.db2.gz BDGRISORDYVXCC-UHFFFAOYSA-N 0 0 136.238 2.980 50 30 in-vitro AFEARN C#CCCC1(CCC#C)CCC(=O)C1 39250034 166015496 /nfs/dbraw/zinc/01/54/96/166015496.db2.gz XYEABCUIBFRBKD-UHFFFAOYSA-N 0 0 188.270 2.553 50 30 AFEARN C#CC1CCCCCC1 104151090 166015540 /nfs/dbraw/zinc/01/55/40/166015540.db2.gz HAUJHRYGXOXTIR-UHFFFAOYSA-N 0 0 122.211 2.590 50 30 in-vitro AFEARN C#CCCCC#Cc1ccccc1 71787029 166015950 /nfs/dbraw/zinc/01/59/50/166015950.db2.gz AFPWUBOLSHOAKO-UHFFFAOYSA-N 0 0 168.239 2.842 50 30 AFEARN C#CCCCCCC 2031607 166015966 /nfs/dbraw/zinc/01/59/66/166015966.db2.gz UMIPWJGWASORKV-UHFFFAOYSA-N 0 0 110.200 2.590 50 30 AFEARN C#CCCCCCCC 2026709 166016130 /nfs/dbraw/zinc/01/61/30/166016130.db2.gz OSSQSXOTMIGBCF-UHFFFAOYSA-N 0 0 124.227 2.980 50 30 in-vitro AFEARN C#CCCCCCCCCCO 1841027 166016199 /nfs/dbraw/zinc/01/61/99/166016199.db2.gz YUQZOUNRPZBQJK-UHFFFAOYSA-N 0 0 168.280 2.733 50 30 in-vitro AFEARN C#CCCCCCCCCC(=O)OC 2556439 166016282 /nfs/dbraw/zinc/01/62/82/166016282.db2.gz TXFNJLOAXFOJGK-UHFFFAOYSA-N 0 0 196.290 2.913 50 30 biogenic,in-vitro AFEARN C#CCCCC/C=C\C 71787032 166016301 /nfs/dbraw/zinc/01/63/01/166016301.db2.gz FTCIHAWMNBGPPV-XQRVVYSFSA-N 0 0 122.211 2.756 50 30 AFEARN C#CCCCC/C=C/C 71787033 166016423 /nfs/dbraw/zinc/01/64/23/166016423.db2.gz FTCIHAWMNBGPPV-GQCTYLIASA-N 0 0 122.211 2.756 50 30 AFEARN C#CCCCOCc1ccccc1 34567817 166016432 /nfs/dbraw/zinc/01/64/32/166016432.db2.gz DKGGHTXWRQZICB-UHFFFAOYSA-N 0 0 174.243 2.617 50 30 AFEARN C#CCCCCCCC#C 1995198 166016655 /nfs/dbraw/zinc/01/66/55/166016655.db2.gz ILVDYAGPHFWNQI-UHFFFAOYSA-N 0 0 134.222 2.593 50 30 in-vitro AFEARN C#CCNc1ccc(C(F)(F)F)cc1 49136434 166027492 /nfs/dbraw/zinc/02/74/92/166027492.db2.gz JYMURXMWDRMJDZ-UHFFFAOYSA-N 0 0 199.175 2.751 50 30 in-vitro AFEARN C#CCOc1ccc2ccccc2c1 6644688 166029010 /nfs/dbraw/zinc/02/90/10/166029010.db2.gz RACCOFGYHHVUQB-UHFFFAOYSA-N 0 0 182.222 2.852 50 30 AFEARN C#CCOc1ccc(C(C)(C)C)cc1 5355496 166029276 /nfs/dbraw/zinc/02/92/76/166029276.db2.gz LCKMFILTJDWOQW-UHFFFAOYSA-N 0 0 188.270 2.996 50 30 in-vitro AFEARN C#CCOc1cccc2ccccc12 2017277 166029859 /nfs/dbraw/zinc/02/98/59/166029859.db2.gz SQUJYDFTMPTTLT-UHFFFAOYSA-N 0 0 182.222 2.852 50 30 AFEARN C#CCOc1ccc(C(C)C)cc1 41634787 166029968 /nfs/dbraw/zinc/02/99/68/166029968.db2.gz MIWUJFYTHHKISM-UHFFFAOYSA-N 0 0 174.243 2.822 50 30 AFEARN C#CCOc1ccccc1C(C)C 41634749 166029975 /nfs/dbraw/zinc/02/99/75/166029975.db2.gz HMKBYJULHOUFEH-UHFFFAOYSA-N 0 0 174.243 2.822 50 30 AFEARN C#CCOc1c(C)cc(C)cc1C 42012007 166030797 /nfs/dbraw/zinc/03/07/97/166030797.db2.gz MRSSPPFSZRXOSP-UHFFFAOYSA-N 0 0 174.243 2.624 50 30 AFEARN C#CCSc1cccc2cccnc12 4426523 166030993 /nfs/dbraw/zinc/03/09/93/166030993.db2.gz KJBHNUVPYJEVND-UHFFFAOYSA-N 0 0 199.278 2.960 50 30 AFEARN C#CCn1c(CCC)nc2ccccc21 5234764 166035616 /nfs/dbraw/zinc/03/56/16/166035616.db2.gz VNHZZOXDMFAKCD-UHFFFAOYSA-N 0 0 198.269 2.622 50 30 AFEARN C#C[C@@](C)(CCC=C(C)C)OC(C)=O 2129046 166036622 /nfs/dbraw/zinc/03/66/22/166036622.db2.gz JNVHVDDAOGRVDT-LBPRGKRZSA-N 0 0 194.274 2.688 50 30 biogenic AFEARN C#C[C@@](C)(O)CCCCCCC 1687055 166037290 /nfs/dbraw/zinc/03/72/90/166037290.db2.gz XWEVMQJXCXXZPU-LLVKDONJSA-N 0 0 168.280 2.731 50 30 AFEARN C#C[C@](C)(O)CCCCCCC 1762544 166038863 /nfs/dbraw/zinc/03/88/63/166038863.db2.gz XWEVMQJXCXXZPU-NSHDSACASA-N 0 0 168.280 2.731 50 30 AFEARN C#C[C@](C)(CCC=C(C)C)OC(C)=O 2129045 166039992 /nfs/dbraw/zinc/03/99/92/166039992.db2.gz JNVHVDDAOGRVDT-GFCCVEGCSA-N 0 0 194.274 2.688 50 30 biogenic AFEARN C#C[C@H](O)c1ccc(C(C)(C)C)cc1 39398098 166040177 /nfs/dbraw/zinc/04/01/77/166040177.db2.gz CDKPCBWQFWORLM-LBPRGKRZSA-N 0 0 188.270 2.651 50 30 AFEARN C#Cc1ccc(F)cc1Br 80440302 166040322 /nfs/dbraw/zinc/04/03/22/166040322.db2.gz KMRRTBNWAYXVNX-UHFFFAOYSA-N 0 0 199.022 2.570 50 30 in-vitro AFEARN C#Cc1ccc(-c2ccccn2)s1 12370149 166040509 /nfs/dbraw/zinc/04/05/09/166040509.db2.gz CTZZEBNNWDVUFO-UHFFFAOYSA-N 0 0 185.251 2.791 50 30 in-vitro AFEARN C#Cc1cc(Cl)cc(Cl)c1 62605406 166040680 /nfs/dbraw/zinc/04/06/80/166040680.db2.gz QVJKOUQZOSCKNE-UHFFFAOYSA-N 0 0 171.026 2.975 50 30 in-vitro AFEARN C#C[Si](C)(C)C(C)(C)C 169743340 166040691 /nfs/dbraw/zinc/04/06/91/166040691.db2.gz RTYNRTUKJVYEIE-UHFFFAOYSA-N 0 0 140.302 2.667 50 30 AFEARN C#Cc1c(F)cccc1Br 80440309 166040708 /nfs/dbraw/zinc/04/07/08/166040708.db2.gz CCOHFBNWXVQMPF-UHFFFAOYSA-N 0 0 199.022 2.570 50 30 in-vitro AFEARN C#Cc1cc(Br)ccc1F 80440327 166040831 /nfs/dbraw/zinc/04/08/31/166040831.db2.gz RSXICCZXXOLXIG-UHFFFAOYSA-N 0 0 199.022 2.570 50 30 in-vitro AFEARN C#Cc1ccc(CCC)cc1 2555808 166040856 /nfs/dbraw/zinc/04/08/56/166040856.db2.gz UVFFOABHOIMLNB-UHFFFAOYSA-N 0 0 144.217 2.620 50 30 in-vitro AFEARN C#Cc1ccc(Br)cc1F 403385 166040969 /nfs/dbraw/zinc/04/09/69/166040969.db2.gz ZSZIITDRDIHDAY-UHFFFAOYSA-N 0 0 199.022 2.570 50 30 in-vitro AFEARN C#Cc1ccc(Cl)cc1Cl 62605404 166041048 /nfs/dbraw/zinc/04/10/48/166041048.db2.gz RMSZXRRYRZBYTC-UHFFFAOYSA-N 0 0 171.026 2.975 50 30 in-vitro AFEARN C#Cc1ccc(Br)c(F)c1 80440314 166041081 /nfs/dbraw/zinc/04/10/81/166041081.db2.gz QOHNCCMVGZDALY-UHFFFAOYSA-N 0 0 199.022 2.570 50 30 in-vitro AFEARN C#Cc1ccc(C(C)(C)C)cc1 2556435 166041085 /nfs/dbraw/zinc/04/10/85/166041085.db2.gz ZSYQVVKVKBVHIL-UHFFFAOYSA-N 0 0 158.244 2.965 50 30 in-vitro AFEARN C#Cc1ccc(Cl)c(Cl)c1 58626232 166041187 /nfs/dbraw/zinc/04/11/87/166041187.db2.gz MJHFEHXRVNTQIL-UHFFFAOYSA-N 0 0 171.026 2.975 50 30 in-vitro AFEARN C#Cc1cc(Cl)ccc1Cl 58626269 166041217 /nfs/dbraw/zinc/04/12/17/166041217.db2.gz HBRQLSFKMQAUJB-UHFFFAOYSA-N 0 0 171.026 2.975 50 30 AFEARN C#Cc1cc(C)c(C)cc1C 2563907 166041461 /nfs/dbraw/zinc/04/14/61/166041461.db2.gz FXHLQHXVJWYAGQ-UHFFFAOYSA-N 0 0 144.217 2.593 50 30 AFEARN C#Cc1ccc(N(CC)CC)cc1 2534481 166041489 /nfs/dbraw/zinc/04/14/89/166041489.db2.gz CBCACOCJKPPSMS-UHFFFAOYSA-N 0 0 173.259 2.514 50 30 in-vitro AFEARN C#C[Si](CC)(CC)CC 169743310 166041557 /nfs/dbraw/zinc/04/15/57/166041557.db2.gz FWSPXZXVNVQHIF-UHFFFAOYSA-N 0 0 140.302 2.667 50 30 AFEARN C#Cc1ccc(CC(C)C)cc1 3091491 166041561 /nfs/dbraw/zinc/04/15/61/166041561.db2.gz HKKHYMVLZLMRPQ-UHFFFAOYSA-N 0 0 158.244 2.866 50 30 AFEARN C#Cc1ccc(C(F)(F)F)cc1 2386378 166041648 /nfs/dbraw/zinc/04/16/48/166041648.db2.gz XTKBMZQCDBHHKY-UHFFFAOYSA-N 0 0 170.133 2.687 50 30 in-vitro AFEARN C#Cc1c(Cl)cccc1Cl 98095392 166041783 /nfs/dbraw/zinc/04/17/83/166041783.db2.gz MBZVWRBXABOVIF-UHFFFAOYSA-N 0 0 171.026 2.975 50 30 in-vitro AFEARN C#Cc1c(C)cc(C)cc1C 79069632 166041817 /nfs/dbraw/zinc/04/18/17/166041817.db2.gz VBEPMNWLWNKUGJ-UHFFFAOYSA-N 0 0 144.217 2.593 50 30 AFEARN C#Cc1ccc(C23CC(C2)C3)cc1 238009496 166041912 /nfs/dbraw/zinc/04/19/12/166041912.db2.gz AIVCGOUYXRNLQH-UHFFFAOYSA-N 0 0 168.239 2.719 50 30 AFEARN C#Cc1ccc(F)c2ccccc12 66319033 166041926 /nfs/dbraw/zinc/04/19/26/166041926.db2.gz ARSKESVWCAQYBW-UHFFFAOYSA-N 0 0 170.186 2.960 50 30 AFEARN C#Cc1ccc(C(C)C)cc1 2513048 166041957 /nfs/dbraw/zinc/04/19/57/166041957.db2.gz CODCGGILXPHCLE-UHFFFAOYSA-N 0 0 144.217 2.791 50 30 in-vitro AFEARN C#Cc1ccc(OC(F)(F)F)cc1 2243236 166042278 /nfs/dbraw/zinc/04/22/78/166042278.db2.gz 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/nfs/dbraw/zinc/20/72/88/166207288.db2.gz DAPPOZGBOWCXOU-UHFFFAOYSA-N 0 0 166.195 2.563 50 30 AFEARN C=CCn1cc(C=O)c2ccccc21 308812 166208099 /nfs/dbraw/zinc/20/80/99/166208099.db2.gz UFIVJAIYQNRQOK-UHFFFAOYSA-N 0 0 185.226 2.640 50 30 in-vitro AFEARN C=CCc1cccc(C)c1 2245301 166208111 /nfs/dbraw/zinc/20/81/11/166208111.db2.gz JVQAREFZPKBHPG-UHFFFAOYSA-N 0 0 132.206 2.724 50 30 AFEARN C=CCc1cccc(F)c1C 71795186 166208179 /nfs/dbraw/zinc/20/81/79/166208179.db2.gz BNXMCXWZGGVTGC-UHFFFAOYSA-N 0 0 150.196 2.863 50 30 AFEARN C=CCc1cccc(C(=O)OCC)c1 2245353 166208186 /nfs/dbraw/zinc/20/81/86/166208186.db2.gz MPLLDJHHRMLFNO-UHFFFAOYSA-N 0 0 190.242 2.592 50 30 AFEARN C=CCc1ccccc1F 71795125 166208197 /nfs/dbraw/zinc/20/81/97/166208197.db2.gz JWEOGDXJDCCGEP-UHFFFAOYSA-N 0 0 136.169 2.554 50 30 AFEARN C=CCc1ccccc1OCC 34310626 166208218 /nfs/dbraw/zinc/20/82/18/166208218.db2.gz PWELCSAEYLPLQB-UHFFFAOYSA-N 0 0 162.232 2.814 50 30 AFEARN C=CCc1ccccc1CC 60146671 166208301 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166208598 /nfs/dbraw/zinc/20/85/98/166208598.db2.gz PXRQCYVTTYXYOG-UHFFFAOYSA-N 0 0 186.258 2.785 50 30 AFEARN C=CCn1c(C)nc2ccccc21 305687 166208604 /nfs/dbraw/zinc/20/86/04/166208604.db2.gz NNUUOQHAQSBAPC-UHFFFAOYSA-N 0 0 172.231 2.531 50 30 AFEARN C=CCc1cccc(F)c1 63457987 166208608 /nfs/dbraw/zinc/20/86/08/166208608.db2.gz YKMILTYKWQXCOC-UHFFFAOYSA-N 0 0 136.169 2.554 50 30 AFEARN C=CCc1sccc1C 34087598 166208636 /nfs/dbraw/zinc/20/86/36/166208636.db2.gz WJXDEAMBJAQCPZ-UHFFFAOYSA-N 0 0 138.235 2.785 50 30 AFEARN C=CCn1cnc2cc(C)c(C)cc21 572544 166210036 /nfs/dbraw/zinc/21/00/36/166210036.db2.gz AVPSYBPUBKCUFO-UHFFFAOYSA-N 0 0 186.258 2.839 50 30 AFEARN C=C[C@@H](CCCCC)OC(C)=O 2038283 166212559 /nfs/dbraw/zinc/21/25/59/166212559.db2.gz DOJDQRFOTHOBEK-JTQLQIEISA-N 0 0 170.252 2.684 50 30 endogenous,in-man AFEARN C=C[C@@H](C)[C@H](C)CC 1680033 166212814 /nfs/dbraw/zinc/21/28/14/166212814.db2.gz OWWRMMIWAOBBFK-HTQZYQBOSA-N 0 0 112.216 2.855 50 30 AFEARN C=C[C@@H](C)[C@@H](C)CC 1680034 166212918 /nfs/dbraw/zinc/21/29/18/166212918.db2.gz OWWRMMIWAOBBFK-SFYZADRCSA-N 0 0 112.216 2.855 50 30 AFEARN C=C[C@@H](C)CCC 2026909 166213096 /nfs/dbraw/zinc/21/30/96/166213096.db2.gz RITONZMLZWYPHW-SSDOTTSWSA-N 0 0 98.189 2.609 50 30 AFEARN C=C[C@@H](C)C/C=C/C(C)(C)O 2386855 166213209 /nfs/dbraw/zinc/21/32/09/166213209.db2.gz UPUNGXVJBANUDH-BNICOGTQSA-N 0 0 154.253 2.526 50 30 AFEARN C=C[C@@H](C)CCCC(C)(C)O 2017307 166213235 /nfs/dbraw/zinc/21/32/35/166213235.db2.gz XSNQECSCDATQEL-SECBINFHSA-N 0 0 156.269 2.750 50 30 in-vivo AFEARN C=C[C@@H](C=C(C)C)C(C)(C)O 2558009 166213242 /nfs/dbraw/zinc/21/32/42/166213242.db2.gz JWGLVEFPXSKNBN-VIFPVBQESA-N 0 0 154.253 2.526 50 30 AFEARN C=C[C@@H](O)CCCCCC 2571348 166214487 /nfs/dbraw/zinc/21/44/87/166214487.db2.gz DWUPJMHAPOQKGJ-SECBINFHSA-N 0 0 142.242 2.504 50 30 endogenous,in-man AFEARN C=C[C@@H]1CC=CCC1 8585902 166214541 /nfs/dbraw/zinc/21/45/41/166214541.db2.gz BBDKZWKEPDTENS-MRVPVSSYSA-N 0 0 108.184 2.529 50 30 in-vitro AFEARN C=C[C@@H](O)c1ccc(Cl)cc1 36404316 166214832 /nfs/dbraw/zinc/21/48/32/166214832.db2.gz QSTZHLLETNRQPQ-SECBINFHSA-N 0 0 168.623 2.559 50 30 AFEARN C=C[C@@H]1CCCN1C(=O)OC(C)(C)C 34184528 166215137 /nfs/dbraw/zinc/21/51/37/166215137.db2.gz HYHWHEBWKXKPGG-SECBINFHSA-N 0 0 197.278 2.572 50 30 in-vitro AFEARN C=C[C@@H](NC(=O)OC(C)(C)C)C(C)C 39091240 166215199 /nfs/dbraw/zinc/21/51/99/166215199.db2.gz FYAKQMYURJVFKJ-SECBINFHSA-N 0 0 199.294 2.722 50 30 AFEARN C=C[C@@H]1CC[C@H](C=C)[C@@H](C)O1 25624050 166215201 /nfs/dbraw/zinc/21/52/01/166215201.db2.gz MZKLBPGOWLRPRG-KXUCPTDWSA-N 0 0 152.237 2.542 50 30 AFEARN C=C[C@@H]1CC[C@@H](C=C)[C@@H](C)O1 34566870 166215223 /nfs/dbraw/zinc/21/52/23/166215223.db2.gz MZKLBPGOWLRPRG-OPRDCNLKSA-N 0 0 152.237 2.542 50 30 AFEARN C=C[C@@H]1CC[C@H](C=C)[C@H](C)O1 25624042 166215320 /nfs/dbraw/zinc/21/53/20/166215320.db2.gz MZKLBPGOWLRPRG-LPEHRKFASA-N 0 0 152.237 2.542 50 30 AFEARN C=C[C@@H](O)[Si](C)(C)C(C)(C)C 169747651 166215384 /nfs/dbraw/zinc/21/53/84/166215384.db2.gz MWZLYOLVALBFGB-QMMMGPOBSA-N 0 0 172.344 2.581 50 30 AFEARN C=C[C@@H](O)CCCCCCC 2577993 166215419 /nfs/dbraw/zinc/21/54/19/166215419.db2.gz NSFWLHKFTGZFBP-SNVBAGLBSA-N 0 0 156.269 2.894 50 30 endogenous,in-man AFEARN C=C[C@@]12CC[C@@H](C1)C(C)(C)C2=O 45071998 166216554 /nfs/dbraw/zinc/21/65/54/166216554.db2.gz VXFFYPLGXMAHDT-GZMMTYOYSA-N 0 0 164.248 2.568 50 30 AFEARN C=C[C@H](C)C/C=C/C(C)(C)O 25695719 166216857 /nfs/dbraw/zinc/21/68/57/166216857.db2.gz UPUNGXVJBANUDH-ORZBULNSSA-N 0 0 154.253 2.526 50 30 AFEARN C=C[C@H](C)CCC 1699386 166217696 /nfs/dbraw/zinc/21/76/96/166217696.db2.gz RITONZMLZWYPHW-ZETCQYMHSA-N 0 0 98.189 2.609 50 30 AFEARN C=C[C@H](C)CCCC(C)(C)O 2017308 166217863 /nfs/dbraw/zinc/21/78/63/166217863.db2.gz XSNQECSCDATQEL-VIFPVBQESA-N 0 0 156.269 2.750 50 30 in-vitro AFEARN C=C[C@H](C)[C@@H](C)CC 1674847 166218022 /nfs/dbraw/zinc/21/80/22/166218022.db2.gz OWWRMMIWAOBBFK-YUMQZZPRSA-N 0 0 112.216 2.855 50 30 AFEARN C=C[C@H](CCCCC)OC(C)=O 2038282 166219057 /nfs/dbraw/zinc/21/90/57/166219057.db2.gz DOJDQRFOTHOBEK-SNVBAGLBSA-N 0 0 170.252 2.684 50 30 endogenous,in-man AFEARN C=C[C@H](O)CCCCCCC 95620510 166219083 /nfs/dbraw/zinc/21/90/83/166219083.db2.gz NSFWLHKFTGZFBP-JTQLQIEISA-N 0 0 156.269 2.894 50 30 endogenous,in-man AFEARN C=C[C@H](O)CCCCCC 1680040 166219246 /nfs/dbraw/zinc/21/92/46/166219246.db2.gz DWUPJMHAPOQKGJ-VIFPVBQESA-N 0 0 142.242 2.504 50 30 endogenous,in-man AFEARN C=C[C@H](O)[Si](C)(C)C(C)(C)C 169747652 166219567 /nfs/dbraw/zinc/21/95/67/166219567.db2.gz MWZLYOLVALBFGB-MRVPVSSYSA-N 0 0 172.344 2.581 50 30 AFEARN C=C[C@H](O)c1ccc(Cl)cc1 36404315 166219581 /nfs/dbraw/zinc/21/95/81/166219581.db2.gz QSTZHLLETNRQPQ-VIFPVBQESA-N 0 0 168.623 2.559 50 30 AFEARN C=C[C@H]1CC=CCC1 8585901 166219786 /nfs/dbraw/zinc/21/97/86/166219786.db2.gz BBDKZWKEPDTENS-QMMMGPOBSA-N 0 0 108.184 2.529 50 30 in-vitro AFEARN C=C[C@H](NC(=O)OC(C)(C)C)C(C)C 39091241 166219996 /nfs/dbraw/zinc/21/99/96/166219996.db2.gz FYAKQMYURJVFKJ-VIFPVBQESA-N 0 0 199.294 2.722 50 30 AFEARN C=C[C@H](C)[C@H](C)CC 1674846 166220094 /nfs/dbraw/zinc/22/00/94/166220094.db2.gz OWWRMMIWAOBBFK-JGVFFNPUSA-N 0 0 112.216 2.855 50 30 AFEARN C=C[C@H]1CCCN1C(=O)OC(C)(C)C 34184527 166220370 /nfs/dbraw/zinc/22/03/70/166220370.db2.gz HYHWHEBWKXKPGG-VIFPVBQESA-N 0 0 197.278 2.572 50 30 in-vitro AFEARN C=C[C@]12CCC[C@@]1(C)C[C@H](C)C(=O)O2 71786125 166221700 /nfs/dbraw/zinc/22/17/00/166221700.db2.gz OTCXMOREVCAZSD-DLOVCJGASA-N 0 0 194.274 2.684 50 30 AFEARN C=C[C@]1(OC)C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@@H]32 216395335 166221862 /nfs/dbraw/zinc/22/18/62/166221862.db2.gz BKQBARZJSFPMTA-FHUSYTEZSA-N 0 0 188.270 2.566 50 30 AFEARN C=C[C@](C)(O)CCC=C(C)C 1529820 166221966 /nfs/dbraw/zinc/22/19/66/166221966.db2.gz CDOSHBSSFJOMGT-JTQLQIEISA-N 0 0 154.253 2.670 50 30 endogenous,in-man AFEARN C=C[C@]1(OC)C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@@H]32 247915987 166221968 /nfs/dbraw/zinc/22/19/68/166221968.db2.gz 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CC#CCOc1c(C)cccc1C 95982809 166228116 /nfs/dbraw/zinc/22/81/16/166228116.db2.gz MWLUBUJFXWZQQS-UHFFFAOYSA-N 0 0 174.243 2.706 50 30 AFEARN CC(/C=C/c1ccccc1)=N\O 12340251 166229931 /nfs/dbraw/zinc/22/99/31/166229931.db2.gz OGVPVEBIPIJKEJ-MFDVASPDSA-N 0 0 161.204 2.550 50 30 AFEARN CC(/C=C/c1ccccc1)=N/O 52606 166230394 /nfs/dbraw/zinc/23/03/94/166230394.db2.gz OGVPVEBIPIJKEJ-OHFYBLQUSA-N 0 0 161.204 2.550 50 30 AFEARN CC(/C=N/O)=C\c1ccccc1 4774794 166231388 /nfs/dbraw/zinc/23/13/88/166231388.db2.gz WHHLYQWWJBGGCZ-BIZFVBGRSA-N 0 0 161.204 2.550 50 30 AFEARN CC(=O)/C(C)=C/c1ccccc1 5045900 166232288 /nfs/dbraw/zinc/23/22/88/166232288.db2.gz BQJFBHBDOAIIGS-CMDGGOBGSA-N 0 0 160.216 2.679 50 30 AFEARN CC(=O)C=C(C)Nc1ccc(C)cc1 17837120 166232478 /nfs/dbraw/zinc/23/24/78/166232478.db2.gz ZQKBPMZILMKBHJ-NTMALXAHSA-N 0 0 189.258 2.900 50 30 AFEARN CC(=O)C=C(C)Nc1ccccc1 17968690 166232560 /nfs/dbraw/zinc/23/25/60/166232560.db2.gz JLTWHWBUKGOPLH-HJWRWDBZSA-N 0 0 175.231 2.591 50 30 AFEARN CC(=O)/C=C\c1cccc(Cl)c1 71789901 166233959 /nfs/dbraw/zinc/23/39/59/166233959.db2.gz VWEPXSRBBXPYSM-WAYWQWQTSA-N 0 0 180.634 2.942 50 30 AFEARN CC(=O)C/C(C)=N\c1ccccc1 100069111 166235721 /nfs/dbraw/zinc/23/57/21/166235721.db2.gz JHTINWQRILLZLO-XFXZXTDPSA-N 0 0 175.231 2.758 50 30 AFEARN CC(=O)C1=CC[C@@H]2[C@H](C1)C2(C)C 43199021 166236874 /nfs/dbraw/zinc/23/68/74/166236874.db2.gz LUMKJGBZQFWASP-ZJUUUORDSA-N 0 0 164.248 2.568 50 30 AFEARN CC(=O)C1=CC[C@H]2[C@@H](C1)C2(C)C 43199020 166236981 /nfs/dbraw/zinc/23/69/81/166236981.db2.gz LUMKJGBZQFWASP-VHSXEESVSA-N 0 0 164.248 2.568 50 30 AFEARN CC(=O)CC(C)=Nc1ccccc1 242538920 166239203 /nfs/dbraw/zinc/23/92/03/166239203.db2.gz JHTINWQRILLZLO-UHFFFAOYSA-N 0 0 175.231 2.758 50 30 AFEARN CC(=O)[C@@H](C)CCC#C[Si](C)(C)C 169837785 166295085 /nfs/dbraw/zinc/29/50/85/166295085.db2.gz FLWCZMGFVFXQTI-JTQLQIEISA-N 0 0 196.366 2.873 50 30 AFEARN CC(=O)[C@@H](C#N)c1ccccc1Cl 44479721 166296073 /nfs/dbraw/zinc/29/60/73/166296073.db2.gz 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22176387 166376937 /nfs/dbraw/zinc/37/69/37/166376937.db2.gz BWERZOKUEPUTTM-HRDYMLBCSA-N 0 0 154.253 2.600 50 30 in-vitro AFEARN CC(C)(C)c1ccc(/C=N/O)cc1 100074534 166383009 /nfs/dbraw/zinc/38/30/09/166383009.db2.gz WVWXUAUBKHCCSV-XYOKQWHBSA-N 0 0 177.247 2.792 50 30 in-vitro AFEARN CC(C)(C)c1ccc(OCC#N)cc1 2510194 166383212 /nfs/dbraw/zinc/38/32/12/166383212.db2.gz HZVAATCQZHQGJT-UHFFFAOYSA-N 0 0 189.258 2.886 50 30 in-vitro AFEARN CC(C)(C)c1ccc(C#N)c(Cl)n1 43401905 166383358 /nfs/dbraw/zinc/38/33/58/166383358.db2.gz ZGAPRXSQJGVERK-UHFFFAOYSA-N 0 0 194.665 2.904 50 30 in-vitro AFEARN CC(C)(C)c1ccc(C#N)c(C#N)c1 396073 166383398 /nfs/dbraw/zinc/38/33/98/166383398.db2.gz LOTMIRVNJTVTSU-UHFFFAOYSA-N 0 0 184.242 2.727 50 30 in-vitro AFEARN CC(C)(C)c1ccc(C#N)cc1 2149657 166384021 /nfs/dbraw/zinc/38/40/21/166384021.db2.gz IIZURLNRIMKEDL-UHFFFAOYSA-N 0 0 159.232 2.856 50 30 in-vitro AFEARN CC(C)(C)c1ccc(C(=O)C#N)cc1 104356261 166384061 /nfs/dbraw/zinc/38/40/61/166384061.db2.gz 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39189603 166391998 /nfs/dbraw/zinc/39/19/98/166391998.db2.gz GDMNROWUYDCXRE-UHFFFAOYSA-N 0 0 159.232 2.878 50 30 AFEARN CC(C)(C=O)Sc1ccccc1 167613 166392186 /nfs/dbraw/zinc/39/21/86/166392186.db2.gz SZJAXFYFRGJCCV-UHFFFAOYSA-N 0 0 180.272 2.756 50 30 in-vitro AFEARN CC(C)(C=O)c1ccccc1Cl 41202213 166392470 /nfs/dbraw/zinc/39/24/70/166392470.db2.gz HETBONPDAKNQHA-UHFFFAOYSA-N 0 0 182.650 2.817 50 30 AFEARN CC(C)=C1Cc2ccccc2C1=O 1434587 166413945 /nfs/dbraw/zinc/41/39/45/166413945.db2.gz ACHKLMSVYVYVNF-UHFFFAOYSA-N 0 0 172.227 2.762 50 30 AFEARN CC(C)=CCC[C@@H](C)C=O 1851029 166414985 /nfs/dbraw/zinc/41/49/85/166414985.db2.gz YGFGZTXGYTUXBA-SECBINFHSA-N 0 0 140.226 2.568 50 30 endogenous,in-man AFEARN CC(C)=CCC[C@@H](C)CC=O 1531600 166415570 /nfs/dbraw/zinc/41/55/70/166415570.db2.gz NEHNMFOYXAPHSD-SNVBAGLBSA-N 0 0 154.253 2.958 50 30 endogenous,in-man AFEARN CC(C)=CCC[C@H](C)C=O 1718839 166415808 /nfs/dbraw/zinc/41/58/08/166415808.db2.gz YGFGZTXGYTUXBA-VIFPVBQESA-N 0 0 140.226 2.568 50 30 endogenous,in-man AFEARN CC(C)C(=O)[C@@H](C#N)c1ccccc1 34408416 166427948 /nfs/dbraw/zinc/42/79/48/166427948.db2.gz NISSRHCRSOSRCJ-NSHDSACASA-N 0 0 187.242 2.519 50 30 AFEARN CC(C)C1=CC[C@@H](C=O)CC1 34602224 166429222 /nfs/dbraw/zinc/42/92/22/166429222.db2.gz MGJVBPPEWVKZTN-SECBINFHSA-N 0 0 152.237 2.568 50 30 AFEARN CC(C)C1=CC[C@@H](C)CC1=O 6030726 166430712 /nfs/dbraw/zinc/43/07/12/166430712.db2.gz OAYBZGPDRAMDNF-MRVPVSSYSA-N 0 0 152.237 2.568 50 30 AFEARN CC(C)CNc1ccccc1C#N 19921426 166476347 /nfs/dbraw/zinc/47/63/47/166476347.db2.gz VVPNLPFXYUZQSI-UHFFFAOYSA-N 0 0 174.247 2.626 50 30 in-vitro AFEARN CC(C)CNc1cccc(C#N)c1 19921997 166476917 /nfs/dbraw/zinc/47/69/17/166476917.db2.gz OUJCYMJDHPYQHZ-UHFFFAOYSA-N 0 0 174.247 2.626 50 30 AFEARN CC(C)CNc1ccc(C#N)cc1 19950850 166477203 /nfs/dbraw/zinc/47/72/03/166477203.db2.gz DXPLOSDESAFWSC-UHFFFAOYSA-N 0 0 174.247 2.626 50 30 in-vitro AFEARN CC(C)COc1ccccc1C#N 19507427 166478290 /nfs/dbraw/zinc/47/82/90/166478290.db2.gz 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180.638 2.730 50 30 in-vitro AFEARN CC(C)c1ccc(/C=N/O)cc1 17326545 166630357 /nfs/dbraw/zinc/63/03/57/166630357.db2.gz NVKXBDITZDURNJ-YRNVUSSQSA-N 0 0 163.220 2.618 50 30 in-vitro AFEARN CC(C)c1ccc([C@@H]2CO2)cc1 19385900 166633149 /nfs/dbraw/zinc/63/31/49/166633149.db2.gz NCRWHLBHMFVSFC-NSHDSACASA-N 0 0 162.232 2.881 50 30 in-vitro AFEARN CC(F)(F)c1ccc(C#N)cc1 96308293 166654536 /nfs/dbraw/zinc/65/45/36/166654536.db2.gz UNMRXWBCQGIBQE-UHFFFAOYSA-N 0 0 167.158 2.670 50 30 in-vitro AFEARN CC(F)(F)c1ccccc1C#N 96032549 166654838 /nfs/dbraw/zinc/65/48/38/166654838.db2.gz USKBAWOLKDVRPC-UHFFFAOYSA-N 0 0 167.158 2.670 50 30 AFEARN CC1(C)C=Cc2cc(C#N)ccc2O1 161258 166666600 /nfs/dbraw/zinc/66/66/00/166666600.db2.gz YDEQIYMIVRCVAH-UHFFFAOYSA-N 0 0 185.226 2.742 50 30 in-vitro AFEARN CC1(C)CCC(C#N)CC1 70654514 166670843 /nfs/dbraw/zinc/67/08/43/166670843.db2.gz UBFPZDQIUHSLBE-UHFFFAOYSA-N 0 0 137.226 2.726 50 30 AFEARN CC1(C)CCC[C@H](CC=O)C1 2510193 166674867 /nfs/dbraw/zinc/67/48/67/166674867.db2.gz BDNFKTJPCKWKHE-SECBINFHSA-N 0 0 154.253 2.792 50 30 AFEARN CC1(C)[C@H]2CC[C@]1(C)/C(=N/O)C2 12341815 166701547 /nfs/dbraw/zinc/70/15/47/166701547.db2.gz OVFDEGGJFJECAT-PFBCTZJRSA-N 0 0 167.252 2.663 50 30 AFEARN CC1(C=O)CCCCCC1 95347801 166703435 /nfs/dbraw/zinc/70/34/35/166703435.db2.gz UMSZWTBBBMGEAE-UHFFFAOYSA-N 0 0 140.226 2.546 50 30 in-vitro AFEARN CC1=CC(=O)[C@]2(C)[C@H](C)[C@@H](C)[C@@]12C 4530504 166720239 /nfs/dbraw/zinc/72/02/39/166720239.db2.gz WBZGVUGBGNGWMQ-IQIPOGNMSA-N 0 0 178.275 2.814 50 30 AFEARN CC1=CCC(C)(C)CCC1=O 34518890 166722516 /nfs/dbraw/zinc/72/25/16/166722516.db2.gz SPYMCUARMUIGSY-UHFFFAOYSA-N 0 0 152.237 2.712 50 30 AFEARN CC1=CC[C@@H](C(C)C)CC1=O 12153090 166725634 /nfs/dbraw/zinc/72/56/34/166725634.db2.gz WPGPCDVQHXOMQP-SECBINFHSA-N 0 0 152.237 2.568 50 30 endogenous,in-man AFEARN CC1=C[C@H](C)[C@H](C#N)[C@H](C)C1 4770129 166731857 /nfs/dbraw/zinc/73/18/57/166731857.db2.gz YUSPEOWVUKLLLZ-AEJSXWLSSA-N 0 0 149.237 2.748 50 30 AFEARN CC1=C[C@H](C)[C@@H](/C=N/O)[C@H](C)C1 101105814 166732081 /nfs/dbraw/zinc/73/20/81/166732081.db2.gz FWRLPSXGBMUNQR-SNKIABAVSA-N 0 0 167.252 2.685 50 30 AFEARN CC1=C[C@H](C)[C@@H](C#N)[C@H](C)C1 102667882 166732349 /nfs/dbraw/zinc/73/23/49/166732349.db2.gz YUSPEOWVUKLLLZ-IVZWLZJFSA-N 0 0 149.237 2.748 50 30 AFEARN CC1C[C@H](C)C(=NO)[C@@H](C)C1 45069093 166753882 /nfs/dbraw/zinc/75/38/82/166753882.db2.gz MJTADTZOKMBSJM-ALKRTJFJSA-N 0 0 155.241 2.519 50 30 AFEARN CCC(=O)/C=C/c1ccc(C)cc1 2526181 166755476 /nfs/dbraw/zinc/75/54/76/166755476.db2.gz OTTJJFYEUATJLN-CMDGGOBGSA-N 0 0 174.243 2.987 50 30 AFEARN CCC(=O)/C=C\c1ccc(C)cc1 25628173 166757229 /nfs/dbraw/zinc/75/72/29/166757229.db2.gz OTTJJFYEUATJLN-HJWRWDBZSA-N 0 0 174.243 2.987 50 30 AFEARN CCC(=O)[C@@H](C#N)c1cccc(C)c1 49806164 166772588 /nfs/dbraw/zinc/77/25/88/166772588.db2.gz NVRFEOYNZOHKPC-NSHDSACASA-N 0 0 187.242 2.581 50 30 AFEARN CCC(=O)[C@@H](C#N)c1ccc(C)cc1 49806166 166773203 /nfs/dbraw/zinc/77/32/03/166773203.db2.gz TWIWIGZGQSDOOO-NSHDSACASA-N 0 0 187.242 2.581 50 30 AFEARN CCC(=O)[C@H](C#N)c1ccccc1C 36930509 166774082 /nfs/dbraw/zinc/77/40/82/166774082.db2.gz YWPPJDXXWSXEJS-LLVKDONJSA-N 0 0 187.242 2.581 50 30 AFEARN CCC/C=C(\CC)C(C)=O 6655420 166802533 /nfs/dbraw/zinc/80/25/33/166802533.db2.gz FWZCRSVKRMIWPD-VQHVLOKHSA-N 0 0 140.226 2.712 50 30 AFEARN CCCC/C=C1\CCCC1=O 1867704 166836446 /nfs/dbraw/zinc/83/64/46/166836446.db2.gz YZKUNNFZLUCEET-RMKNXTFCSA-N 0 0 152.237 2.856 50 30 AFEARN CCCCC(C#N)(CO)CCCC 95080186 166845621 /nfs/dbraw/zinc/84/56/21/166845621.db2.gz DIXNGGUDUAVOMB-UHFFFAOYSA-N 0 0 183.295 2.869 50 30 in-vitro AFEARN CCCCC(Cl)(Cl)C=O 2574863 166845688 /nfs/dbraw/zinc/84/56/88/166845688.db2.gz RGTYYGDMHXSGLS-UHFFFAOYSA-N 0 0 169.051 2.549 50 30 AFEARN CCCCCC#CCCC(C)=O 3091483 166847272 /nfs/dbraw/zinc/84/72/72/166847272.db2.gz QNOQFXFCKVUBSJ-UHFFFAOYSA-N 0 0 166.264 2.939 50 30 AFEARN CCCCCCCSCCO 1596260 166850177 /nfs/dbraw/zinc/85/01/77/166850177.db2.gz SFQDKASLZODHCY-UHFFFAOYSA-N 0 0 176.325 2.682 50 30 in-vitro AFEARN CCCCCCCc1nnc(N)s1 2896759 166850634 /nfs/dbraw/zinc/85/06/34/166850634.db2.gz DMGBKQFAWIRSQG-UHFFFAOYSA-N 0 0 199.323 2.633 50 30 AFEARN CCCCCCC[C@@H](C)O 1700007 166851532 /nfs/dbraw/zinc/85/15/32/166851532.db2.gz NGDNVOAEIVQRFH-SECBINFHSA-N 0 0 144.258 2.728 50 30 endogenous,in-man AFEARN CCCCCC[C@H](C#N)C(=O)OCC 1713999 166856588 /nfs/dbraw/zinc/85/65/88/166856588.db2.gz FYITURBQKNVCNJ-SNVBAGLBSA-N 0 0 197.278 2.660 50 30 AFEARN CCCCNc1ccc(C#N)cc1 19867524 166903311 /nfs/dbraw/zinc/90/33/11/166903311.db2.gz UFGIEPJMQLQOQL-UHFFFAOYSA-N 0 0 174.247 2.770 50 30 AFEARN CCCCNc1ccc(F)c(C#N)c1 51635549 166903707 /nfs/dbraw/zinc/90/37/07/166903707.db2.gz TVXILWXMNYFZBH-UHFFFAOYSA-N 0 0 192.237 2.909 50 30 AFEARN CCCCOc1cccc(C#N)c1 11797725 166909271 /nfs/dbraw/zinc/90/92/71/166909271.db2.gz RVQHGZIQYNXAPL-UHFFFAOYSA-N 0 0 175.231 2.737 50 30 AFEARN CCCCOc1ccc(/C=N/O)cc1 11757554 166910304 /nfs/dbraw/zinc/91/03/04/166910304.db2.gz FGQNHITXRKKVHZ-FMIVXFBMSA-N 0 0 193.246 2.674 50 30 AFEARN CCCCOc1ccc(C#N)cc1 2584468 166910693 /nfs/dbraw/zinc/91/06/93/166910693.db2.gz RRGQINKVTNAIBB-UHFFFAOYSA-N 0 0 175.231 2.737 50 30 in-vitro AFEARN CCCCSC1=CC(=O)CC1 45071516 166912564 /nfs/dbraw/zinc/91/25/64/166912564.db2.gz XCLIVLGSQKVRRW-UHFFFAOYSA-N 0 0 170.277 2.767 50 30 AFEARN CCCC[C@@H](CC)COC[C@@H]1CO1 1556924 166917716 /nfs/dbraw/zinc/91/77/16/166917716.db2.gz BBBUAWSVILPJLL-GHMZBOCLSA-N 0 0 186.295 2.618 50 30 AFEARN CCCC[C@H](CC)COC[C@H]1CO1 1556923 166924689 /nfs/dbraw/zinc/92/46/89/166924689.db2.gz BBBUAWSVILPJLL-QWRGUYRKSA-N 0 0 186.295 2.618 50 30 AFEARN CCCC[C@H](CC)CC=O 35784077 166924772 /nfs/dbraw/zinc/92/47/72/166924772.db2.gz GDVBVQRZGJITDD-VIFPVBQESA-N 0 0 142.242 2.792 50 30 AFEARN CCCOC1(C#N)CCCCC1 74942034 167010429 /nfs/dbraw/zinc/01/04/29/167010429.db2.gz ZPGLDGYRWLKQOR-UHFFFAOYSA-N 0 0 167.252 2.639 50 30 in-vitro AFEARN CCCOc1ccc([C@H]2CO2)cc1 22217282 167018298 /nfs/dbraw/zinc/01/82/98/167018298.db2.gz KASRYPNMMHJXPJ-LLVKDONJSA-N 0 0 178.231 2.547 50 30 AFEARN CCCOc1ccc(C#N)c(F)c1F 44564111 167018753 /nfs/dbraw/zinc/01/87/53/167018753.db2.gz GFPDFECBLJOVLW-UHFFFAOYSA-N 0 0 197.184 2.625 50 30 AFEARN CCCOc1ccc(/C(C)=N\O)cc1 85205429 167019217 /nfs/dbraw/zinc/01/92/17/167019217.db2.gz YKWQJIJVMOLTFK-XFXZXTDPSA-N 0 0 193.246 2.674 50 30 AFEARN CCCOc1ccc([C@@H]2CO2)cc1 22217279 167019740 /nfs/dbraw/zinc/01/97/40/167019740.db2.gz KASRYPNMMHJXPJ-NSHDSACASA-N 0 0 178.231 2.547 50 30 AFEARN CCCP(=O)(CC#N)CCC 7996904 167022374 /nfs/dbraw/zinc/02/23/74/167022374.db2.gz GBAPQPNZSHEMDY-UHFFFAOYSA-N 0 0 173.196 2.693 50 30 AFEARN CCC[C@@H](C=O)c1ccccc1 34349654 167037934 /nfs/dbraw/zinc/03/79/34/167037934.db2.gz UIXIZFIUMREAFZ-NSHDSACASA-N 0 0 162.232 2.769 50 30 in-vitro AFEARN CCC[C@@H]1CCCC/C1=N\O 39017293 167053137 /nfs/dbraw/zinc/05/31/37/167053137.db2.gz GIXYDHHWOAURIO-KGSKPCQNSA-N 0 0 155.241 2.807 50 30 AFEARN CCC[C@H](C=O)c1ccccc1 34349655 167074021 /nfs/dbraw/zinc/07/40/21/167074021.db2.gz UIXIZFIUMREAFZ-LLVKDONJSA-N 0 0 162.232 2.769 50 30 in-vitro AFEARN CCC[C@H]1CCCC/C1=N\O 39017294 167089266 /nfs/dbraw/zinc/08/92/66/167089266.db2.gz GIXYDHHWOAURIO-VPOJCXOPSA-N 0 0 155.241 2.807 50 30 AFEARN CCCc1ccc(/C(C)=N/O)cc1 13989095 167104224 /nfs/dbraw/zinc/10/42/24/167104224.db2.gz MXHLSFASFWJLBF-FMIVXFBMSA-N 0 0 177.247 2.837 50 30 AFEARN CCCc1ccc(C(=O)CC#N)cc1 2579777 167104958 /nfs/dbraw/zinc/10/49/58/167104958.db2.gz KVXGLAIRWBFDBH-UHFFFAOYSA-N 0 0 187.242 2.735 50 30 in-vitro AFEARN CCCc1ccc(CC#N)cc1 44368210 167105001 /nfs/dbraw/zinc/10/50/01/167105001.db2.gz FMNKBHRIVOFECV-UHFFFAOYSA-N 0 0 159.232 2.705 50 30 AFEARN CCCn1c(C)nc2cc(C#N)ccc21 86636070 167117573 /nfs/dbraw/zinc/11/75/73/167117573.db2.gz OBPNOXYFLMARBD-UHFFFAOYSA-N 0 0 199.257 2.626 50 30 in-vitro AFEARN CCN(CC)[C@H](C#N)c1ccccc1 19934053 167173773 /nfs/dbraw/zinc/17/37/73/167173773.db2.gz MNUHBMWEFILMEW-GFCCVEGCSA-N 0 0 188.274 2.593 50 30 AFEARN CCN(CCC#N)c1cccc(C)c1 1609486 167178897 /nfs/dbraw/zinc/17/88/97/167178897.db2.gz NPCCPMHHNIOSHL-UHFFFAOYSA-N 0 0 188.274 2.735 50 30 AFEARN CCN[C@@H](C#N)c1ccc(Cl)cc1 20174096 167282550 /nfs/dbraw/zinc/28/25/50/167282550.db2.gz FEGOCGJYDBEFPH-JTQLQIEISA-N 0 0 194.665 2.514 50 30 AFEARN CCN[C@H](C#N)c1ccc(Cl)cc1 20174098 167293533 /nfs/dbraw/zinc/29/35/33/167293533.db2.gz FEGOCGJYDBEFPH-SNVBAGLBSA-N 0 0 194.665 2.514 50 30 AFEARN CCNc1cc(Cl)ccc1C#N 36954562 167306259 /nfs/dbraw/zinc/30/62/59/167306259.db2.gz BNBKAMFIICVVKM-UHFFFAOYSA-N 0 0 180.638 2.643 50 30 AFEARN CCO/C(C)=N/c1ccccc1 37628602 167316137 /nfs/dbraw/zinc/31/61/37/167316137.db2.gz KOCKILNMGAJMNX-PKNBQFBNSA-N 0 0 163.220 2.773 50 30 AFEARN CCOC(=O)[C@@](C#N)(CC)[C@H](C)CC 1719740 167357211 /nfs/dbraw/zinc/35/72/11/167357211.db2.gz YARMEVONPLEIRI-MWLCHTKSSA-N 0 0 197.278 2.516 50 30 in-vitro AFEARN CCOC(=O)[C@@](C#N)(CC)[C@@H](C)CC 1719741 167357285 /nfs/dbraw/zinc/35/72/85/167357285.db2.gz YARMEVONPLEIRI-GXSJLCMTSA-N 0 0 197.278 2.516 50 30 in-vitro AFEARN CCOC(=O)[C@](C#N)(CC)[C@H](C)CC 1719742 167362715 /nfs/dbraw/zinc/36/27/15/167362715.db2.gz YARMEVONPLEIRI-KOLCDFICSA-N 0 0 197.278 2.516 50 30 in-vitro AFEARN CCOC(=O)[C@](C#N)(CC)[C@@H](C)CC 1719743 167363106 /nfs/dbraw/zinc/36/31/06/167363106.db2.gz YARMEVONPLEIRI-ONGXEEELSA-N 0 0 197.278 2.516 50 30 in-vitro AFEARN CCOc1c(Cl)ccc(C#N)c1F 91252282 167412060 /nfs/dbraw/zinc/41/20/60/167412060.db2.gz SVYHZDFUKRNQNH-UHFFFAOYSA-N 0 0 199.612 2.749 50 30 AFEARN CCOc1cc(Cl)ccc1C#N 62790145 167414406 /nfs/dbraw/zinc/41/44/06/167414406.db2.gz MRSPUXVVGZDCRI-UHFFFAOYSA-N 0 0 181.622 2.610 50 30 in-vitro AFEARN CCSc1ccccc1C#N 20077595 167441067 /nfs/dbraw/zinc/44/10/67/167441067.db2.gz BFLMZPFXXUVDMO-UHFFFAOYSA-N 0 0 163.245 2.670 50 30 in-vitro AFEARN CC[C@@](C)(C#N)/N=N/[C@](C)(C#N)CC 5923614 167572897 /nfs/dbraw/zinc/57/28/97/167572897.db2.gz AVTLBBWTUPQRAY-JIGCKJTDSA-N 0 0 192.266 2.823 50 30 in-vitro AFEARN CC[C@@H]1S[C@@H](C)C/C(=N\O)[C@H]1C 12416538 167574285 /nfs/dbraw/zinc/57/42/85/167574285.db2.gz YHVCTXUGBPVHTM-RBNUNKNYSA-N 0 0 187.308 2.757 50 30 AFEARN CC[C@@H]1S[C@@H](C)C/C(=N/O)[C@H]1C 100726857 167574371 /nfs/dbraw/zinc/57/43/71/167574371.db2.gz YHVCTXUGBPVHTM-WMOUHBRASA-N 0 0 187.308 2.757 50 30 AFEARN CC[C@H](C#N)c1ccccc1 3137142 167589586 /nfs/dbraw/zinc/58/95/86/167589586.db2.gz IZPUPXNVRNBDSW-SECBINFHSA-N 0 0 145.205 2.704 50 30 AFEARN CC[C@H](C#N)c1ccc(OC)cc1 4825337 167589647 /nfs/dbraw/zinc/58/96/47/167589647.db2.gz FKHHHAOUKWMETF-SECBINFHSA-N 0 0 175.231 2.712 50 30 AFEARN CC[C@](C)(C#N)/N=N/[C@@](C)(C#N)CC 6662073 167703450 /nfs/dbraw/zinc/70/34/50/167703450.db2.gz AVTLBBWTUPQRAY-WIHULJDFSA-N 0 0 192.266 2.823 50 30 in-vitro AFEARN CCc1cccc2c(CC#N)c[nH]c12 35635646 167748909 /nfs/dbraw/zinc/74/89/09/167748909.db2.gz ISFLKAMEECHDAV-UHFFFAOYSA-N 0 0 184.242 2.796 50 30 in-vitro AFEARN CCn1c(N=[N+]=[N-])nc2ccccc21 33373843 167797451 /nfs/dbraw/zinc/79/74/51/167797451.db2.gz ZYZOSWDBHMVOKL-UHFFFAOYSA-N 0 0 187.206 2.998 50 30 AFEARN CN[C@@H](C#N)c1cccc2ccccc12 20378148 168029133 /nfs/dbraw/zinc/02/91/33/168029133.db2.gz BRNHFUNFIKDOHW-ZDUSSCGKSA-N 0 0 196.253 2.624 50 30 AFEARN CN[C@H](C#N)c1cccc2ccccc12 20378152 168047369 /nfs/dbraw/zinc/04/73/69/168047369.db2.gz BRNHFUNFIKDOHW-CYBMUJFWSA-N 0 0 196.253 2.624 50 30 AFEARN CO/C(C)=N\[C@H]1C[C@H]1c1ccccc1 43761976 168073284 /nfs/dbraw/zinc/07/32/84/168073284.db2.gz VLPYHMYUTDSDIA-UONHYXGFSA-N 0 0 189.258 2.607 50 30 AFEARN CO/C(C)=N\[C@@H]1C[C@@H]1c1ccccc1 43761973 168073667 /nfs/dbraw/zinc/07/36/67/168073667.db2.gz VLPYHMYUTDSDIA-QJHSLEFKSA-N 0 0 189.258 2.607 50 30 AFEARN CO/C(C)=N\[C@H]1C[C@@H]1c1ccccc1 43761974 168073708 /nfs/dbraw/zinc/07/37/08/168073708.db2.gz VLPYHMYUTDSDIA-YFNPVVSBSA-N 0 0 189.258 2.607 50 30 AFEARN CNc1sc2c(c1C#N)CCCC2 346446 168074152 /nfs/dbraw/zinc/07/41/52/168074152.db2.gz AMUJRKVEFOBIIQ-UHFFFAOYSA-N 0 0 192.287 2.540 50 30 AFEARN CO/C(C)=N\[C@@H]1C[C@H]1c1ccccc1 43761975 168074409 /nfs/dbraw/zinc/07/44/09/168074409.db2.gz VLPYHMYUTDSDIA-KONFJKIVSA-N 0 0 189.258 2.607 50 30 AFEARN CO/N=C(\C)c1ccc(Cl)cc1 74937868 168075281 /nfs/dbraw/zinc/07/52/81/168075281.db2.gz DJJNNRDIXWZGPE-YRNVUSSQSA-N 0 0 183.638 2.710 50 30 in-vitro AFEARN CO/C=N/c1ccc(Cl)cc1 61957986 168075555 /nfs/dbraw/zinc/07/55/55/168075555.db2.gz GEUDANRXSBCHEO-UXBLZVDNSA-N 0 0 169.611 2.646 50 30 AFEARN COC(C)(C)CCC[C@H](C)CC=O 2038613 168138611 /nfs/dbraw/zinc/13/86/11/168138611.db2.gz IDWULKZGRNHZNR-JTQLQIEISA-N 0 0 186.295 2.807 50 30 AFEARN COC(C)(C)CCC[C@@H](C)CC=O 2038614 168139559 /nfs/dbraw/zinc/13/95/59/168139559.db2.gz IDWULKZGRNHZNR-SNVBAGLBSA-N 0 0 186.295 2.807 50 30 biogenic,in-vitro AFEARN CO[C@@H](CCC#N)c1ccccc1 1693784 168204566 /nfs/dbraw/zinc/20/45/66/168204566.db2.gz NBSOTRJRBXRKLZ-NSHDSACASA-N 0 0 175.231 2.678 50 30 in-vitro AFEARN CO[C@H](C#N)c1cccc(Cl)c1 71790321 168212270 /nfs/dbraw/zinc/21/22/70/168212270.db2.gz 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/nfs/dbraw/zinc/24/02/59/168240259.db2.gz FFTOPFYRWFXMRB-UHFFFAOYSA-N 0 0 183.210 2.720 50 30 in-vitro AFEARN COc1ccc(C(=O)/C=C/Cl)cc1 2018671 168243725 /nfs/dbraw/zinc/24/37/25/168243725.db2.gz NTFFVFPCZOKKOT-VOTSOKGWSA-N 0 0 196.633 2.630 50 30 AFEARN COc1ccc(C(=O)/C=C\Cl)cc1 111347264 168243891 /nfs/dbraw/zinc/24/38/91/168243891.db2.gz NTFFVFPCZOKKOT-SREVYHEPSA-N 0 0 196.633 2.630 50 30 AFEARN COc1ccc(C#N)c2ccccc12 388334 168244000 /nfs/dbraw/zinc/24/40/00/168244000.db2.gz FRCZUGOIGNQOID-UHFFFAOYSA-N 0 0 183.210 2.720 50 30 AFEARN COc1ccc(C#N)cc1C(C)(C)C 155490 168244056 /nfs/dbraw/zinc/24/40/56/168244056.db2.gz GYGMKKVKBQKHEA-UHFFFAOYSA-N 0 0 189.258 2.864 50 30 AFEARN COc1ccc(C)cc1[C@@H](C)S 20476564 168247353 /nfs/dbraw/zinc/24/73/53/168247353.db2.gz JIZBZLVJMBITND-MRVPVSSYSA-N 0 0 182.288 2.994 50 30 AFEARN COc1ccc(C2(C#N)CCC2)cc1 34940476 168247605 /nfs/dbraw/zinc/24/76/05/168247605.db2.gz KKMVJOZLYNVVSK-UHFFFAOYSA-N 0 0 187.242 2.640 50 30 AFEARN COc1ccc(C)cc1[C@H](C)S 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186.251 2.825 50 30 AFEARN COc1ccc([C@H](C)S)cc1OC 20476495 168259571 /nfs/dbraw/zinc/25/95/71/168259571.db2.gz QKEGKACJCVRGMU-ZETCQYMHSA-N 0 0 198.287 2.695 50 30 AFEARN COc1ccc([C@H](C)S)cc1 34957579 168259591 /nfs/dbraw/zinc/25/95/91/168259591.db2.gz NUVMJGQXYVAFJQ-ZETCQYMHSA-N 0 0 168.261 2.686 50 30 in-vitro AFEARN COc1ccc2c(c1)CCC[C@H]2C#N 34241486 168261218 /nfs/dbraw/zinc/26/12/18/168261218.db2.gz YDZKXSJJOKITBK-JTQLQIEISA-N 0 0 187.242 2.639 50 30 in-vitro AFEARN COc1ccc2c(c1)CCC[C@@H]2C#N 34241485 168261834 /nfs/dbraw/zinc/26/18/34/168261834.db2.gz YDZKXSJJOKITBK-SNVBAGLBSA-N 0 0 187.242 2.639 50 30 in-vitro AFEARN COc1ccc2c(c1)C(CC#N)=CCC2 22062264 168262133 /nfs/dbraw/zinc/26/21/33/168262133.db2.gz MGJHVZKRAOYORH-UHFFFAOYSA-N 0 0 199.253 2.938 50 30 in-vitro AFEARN COc1ccc2cc(CC#N)ccc2c1 22062330 168264293 /nfs/dbraw/zinc/26/42/93/168264293.db2.gz NLQWCQWHTQUUNU-UHFFFAOYSA-N 0 0 197.237 2.914 50 30 in-vitro AFEARN COc1ccc2cc(C#N)ccc2c1 155227 168264354 /nfs/dbraw/zinc/26/43/54/168264354.db2.gz SWEFYGCKCMJSPD-UHFFFAOYSA-N 0 0 183.210 2.720 50 30 in-vitro AFEARN COc1ccc2cccc(C#N)c2c1 71256865 168264484 /nfs/dbraw/zinc/26/44/84/168264484.db2.gz CTAKVWPTULZNMM-UHFFFAOYSA-N 0 0 183.210 2.720 50 30 in-vitro AFEARN COc1ccc2ccccc2c1C#N 388322 168264743 /nfs/dbraw/zinc/26/47/43/168264743.db2.gz KPIZWRFKCSLGQK-UHFFFAOYSA-N 0 0 183.210 2.720 50 30 in-vitro AFEARN COc1ccc2cccc(CC#N)c2c1 22062327 168265180 /nfs/dbraw/zinc/26/51/80/168265180.db2.gz PYJMGUQHJINLLD-UHFFFAOYSA-N 0 0 197.237 2.914 50 30 in-vitro AFEARN COc1cccc(C2(C#N)CCC2)c1 40448099 168267713 /nfs/dbraw/zinc/26/77/13/168267713.db2.gz MFGRIOOSDBSHEH-UHFFFAOYSA-N 0 0 187.242 2.640 50 30 in-vitro AFEARN COc1cccc(/C=N/C(C)C)c1 44122731 168268175 /nfs/dbraw/zinc/26/81/75/168268175.db2.gz HKMBOQDDARZGHD-XYOKQWHBSA-N 0 0 177.247 2.523 50 30 AFEARN COc1cccc(SCCC#N)c1 19847587 168270463 /nfs/dbraw/zinc/27/04/63/168270463.db2.gz NYDFXWSIVRUCQG-UHFFFAOYSA-N 0 0 193.271 2.701 50 30 AFEARN COc1cccc([C@@H](C)S)c1 26515731 168271262 /nfs/dbraw/zinc/27/12/62/168271262.db2.gz STDOSWORAKPUTD-SSDOTTSWSA-N 0 0 168.261 2.686 50 30 in-vitro AFEARN COc1cccc([C@H](C)S)c1 26515733 168272443 /nfs/dbraw/zinc/27/24/43/168272443.db2.gz STDOSWORAKPUTD-ZETCQYMHSA-N 0 0 168.261 2.686 50 30 in-vitro AFEARN COc1cccc2sc(C#N)cc12 95080323 168275592 /nfs/dbraw/zinc/27/55/92/168275592.db2.gz NPZRJYCTEAXADH-UHFFFAOYSA-N 0 0 189.239 2.782 50 30 in-vitro AFEARN COc1cccc2ccc(C#N)cc12 39090128 168276383 /nfs/dbraw/zinc/27/63/83/168276383.db2.gz UNAUZATZSATYMV-UHFFFAOYSA-N 0 0 183.210 2.720 50 30 AFEARN CSc1cc(C)ccc1C#N 51598617 168309668 /nfs/dbraw/zinc/30/96/68/168309668.db2.gz FSODMGVSRYWODX-UHFFFAOYSA-N 0 0 163.245 2.589 50 30 AFEARN CSc1ccc(C(=O)CC#N)cc1 84906637 168310440 /nfs/dbraw/zinc/31/04/40/168310440.db2.gz XPEZAVOWNYUZGL-UHFFFAOYSA-N 0 0 191.255 2.505 50 30 AFEARN CSc1ccc(CS)cc1 19420821 168311064 /nfs/dbraw/zinc/31/10/64/168311064.db2.gz BCKGLINYHWHGFL-UHFFFAOYSA-N 0 0 170.302 2.838 50 30 in-vitro AFEARN CSc1ccc(C#N)c(Cl)c1 61855659 168311295 /nfs/dbraw/zinc/31/12/95/168311295.db2.gz GYENKVXDBQJXND-UHFFFAOYSA-N 0 0 183.663 2.934 50 30 in-vitro AFEARN CSc1cccc(Cl)c1C#N 52909229 168312710 /nfs/dbraw/zinc/31/27/10/168312710.db2.gz PMOQQMPIMGZLDI-UHFFFAOYSA-N 0 0 183.663 2.934 50 30 in-vitro AFEARN CSc1nc(C)c(C)c(C)c1C#N 50418 168315363 /nfs/dbraw/zinc/31/53/63/168315363.db2.gz FKJDMXNHTLVWMD-UHFFFAOYSA-N 0 0 192.287 2.600 50 30 AFEARN CSc1sc(C)cc1/C=N/O 15986502 168317217 /nfs/dbraw/zinc/31/72/17/168317217.db2.gz KCCLPFMBYNECMY-XBXARRHUSA-N 0 0 187.289 2.587 50 30 AFEARN C[C@@H](C#N)CC(=O)c1ccccc1F 33426690 168319090 /nfs/dbraw/zinc/31/90/90/168319090.db2.gz GYJSPMDSBJGVMD-MRVPVSSYSA-N 0 0 191.205 2.558 50 30 in-vitro AFEARN C[C@@H](C#N)CC(=O)c1ccc(F)cc1 33426692 168319168 /nfs/dbraw/zinc/31/91/68/168319168.db2.gz NRNSHBGRQZODKD-MRVPVSSYSA-N 0 0 191.205 2.558 50 30 in-vitro AFEARN C[C@@H](C#N)CC(=O)c1cccc(F)c1 43368240 168319396 /nfs/dbraw/zinc/31/93/96/168319396.db2.gz 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/nfs/dbraw/zinc/32/38/85/168323885.db2.gz UFUMPDSIEPPRQI-ZETCQYMHSA-N 0 0 181.235 2.830 50 30 AFEARN C[C@@H](C#N)c1ccc(Cl)cc1 6020011 168324186 /nfs/dbraw/zinc/32/41/86/168324186.db2.gz GIZHRKQXPROIGC-ZETCQYMHSA-N 0 0 165.623 2.967 50 30 AFEARN C[C@@H](C#N)c1ccc(F)cc1F 37245563 168324286 /nfs/dbraw/zinc/32/42/86/168324286.db2.gz LWOGMPFRXKTFFN-LURJTMIESA-N 0 0 167.158 2.592 50 30 AFEARN C[C@@H](C#N)c1ccc(F)c(F)c1 37245567 168324528 /nfs/dbraw/zinc/32/45/28/168324528.db2.gz DGTWZZXGXGMKHA-LURJTMIESA-N 0 0 167.158 2.592 50 30 AFEARN C[C@@H](C#N)c1cn(C)c2ccccc12 34414118 168326614 /nfs/dbraw/zinc/32/66/14/168326614.db2.gz JKHJNKXEFNBGAR-VIFPVBQESA-N 0 0 184.242 2.805 50 30 AFEARN C[C@@H](C=O)c1ccc(Cl)cc1 32006530 168331143 /nfs/dbraw/zinc/33/11/43/168331143.db2.gz QZJGYKZZJQQIEP-ZETCQYMHSA-N 0 0 168.623 2.642 50 30 AFEARN C[C@@H](CC#N)C(=O)c1cccc(F)c1 48259021 168332013 /nfs/dbraw/zinc/33/20/13/168332013.db2.gz WJPWNPFLUIHBNK-QMMMGPOBSA-N 0 0 191.205 2.558 50 30 in-vitro AFEARN C[C@@H](C=O)CC1CCCCC1 1589934 168332381 /nfs/dbraw/zinc/33/23/81/168332381.db2.gz NYFQSZVPADHYTD-SECBINFHSA-N 0 0 154.253 2.792 50 30 in-vitro AFEARN C[C@@H](C=O)c1cccc(Cl)c1 78946161 168332660 /nfs/dbraw/zinc/33/26/60/168332660.db2.gz CAJSAEGDLKRNIB-ZETCQYMHSA-N 0 0 168.623 2.642 50 30 AFEARN C[C@@H](CC#N)Sc1ccccc1N 60276690 168333900 /nfs/dbraw/zinc/33/39/00/168333900.db2.gz KMBBRAKSDJLGEY-QMMMGPOBSA-N 0 0 192.287 2.663 50 30 in-vitro AFEARN C[C@@H](CC#N)c1ccccc1 38258364 168334352 /nfs/dbraw/zinc/33/43/52/168334352.db2.gz JBDOBSSRYFZPAN-VIFPVBQESA-N 0 0 145.205 2.704 50 30 in-vitro AFEARN C[C@@H](CC=O)CCc1ccccc1 6036493 168335430 /nfs/dbraw/zinc/33/54/30/168335430.db2.gz DFJMIMVMOIFPQG-LLVKDONJSA-N 0 0 176.259 2.844 50 30 AFEARN C[C@@H](CC=O)CC(C)(C)C 1577725 168335798 /nfs/dbraw/zinc/33/57/98/168335798.db2.gz WTPYRCJDOZVZON-QMMMGPOBSA-N 0 0 142.242 2.648 50 30 endogenous,in-man AFEARN C[C@@H](CCC#C[Si](C)(C)C)[C@@H](C)O 169835888 168338032 /nfs/dbraw/zinc/33/80/32/168338032.db2.gz 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2.545 50 30 in-vitro AFEARN N#CCc1c[nH]c2cc(F)c(F)cc12 26894189 169101908 /nfs/dbraw/zinc/10/19/08/169101908.db2.gz DAYKAFDVIDUDPN-UHFFFAOYSA-N 0 0 192.168 2.512 50 30 AFEARN N#CCc1c[nH]c2cc(Cl)ccc12 2586047 169101966 /nfs/dbraw/zinc/10/19/66/169101966.db2.gz RWEBGNJFKXWENX-UHFFFAOYSA-N 0 0 190.633 2.887 50 30 in-vitro AFEARN N#CCc1ccc(-n2cccc2)cc1 1390680 169102032 /nfs/dbraw/zinc/10/20/32/169102032.db2.gz TUPNPKCVKSNDIU-UHFFFAOYSA-N 0 0 182.226 2.543 50 30 AFEARN N#CCc1c(Cl)ccc(F)c1F 91252177 169102098 /nfs/dbraw/zinc/10/20/98/169102098.db2.gz DZNGMYTZQJRVAF-UHFFFAOYSA-N 0 0 187.576 2.684 50 30 in-vitro AFEARN N#CCc1ccc(C2CC2)cc1 16947868 169102104 /nfs/dbraw/zinc/10/21/04/169102104.db2.gz UOSNZXMTSMNXGF-UHFFFAOYSA-N 0 0 157.216 2.630 50 30 AFEARN N#CCc1c(F)ccc(F)c1Cl 2382098 169102260 /nfs/dbraw/zinc/10/22/60/169102260.db2.gz GXDOFQJKWADWAG-UHFFFAOYSA-N 0 0 187.576 2.684 50 30 in-vitro AFEARN N#CCc1c(F)cccc1Cl 157249 169102291 /nfs/dbraw/zinc/10/22/91/169102291.db2.gz 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N#CCc1ccc(Cl)cc1F 161645 169104081 /nfs/dbraw/zinc/10/40/81/169104081.db2.gz RTQOANCZEAIDEZ-UHFFFAOYSA-N 0 0 169.586 2.545 50 30 AFEARN N#CCc1ccc(Cl)c(F)c1 2527783 169104115 /nfs/dbraw/zinc/10/41/15/169104115.db2.gz IDBYHCGSWMSFLY-UHFFFAOYSA-N 0 0 169.586 2.545 50 30 in-vitro AFEARN N#CCc1ccc2ccccc2c1 967334 169104179 /nfs/dbraw/zinc/10/41/79/169104179.db2.gz LPCWDVLDJVZIHA-UHFFFAOYSA-N 0 0 167.211 2.906 50 30 in-vitro AFEARN N#CCc1ccc(F)c(Cl)c1F 39712982 169104281 /nfs/dbraw/zinc/10/42/81/169104281.db2.gz LTQOCFQXFUZWLB-UHFFFAOYSA-N 0 0 187.576 2.684 50 30 AFEARN N#CCc1cccc(Br)c1 409179 169104297 /nfs/dbraw/zinc/10/42/97/169104297.db2.gz UUZYFBXKWIQKTF-UHFFFAOYSA-N 0 0 196.047 2.515 50 30 in-vitro AFEARN N#CCc1cccc(-c2ccccc2)n1 91362193 169104345 /nfs/dbraw/zinc/10/43/45/169104345.db2.gz GJXDWKSJFBRDCG-UHFFFAOYSA-N 0 0 194.237 2.815 50 30 in-vitro AFEARN N#CCc1cccc(F)c1Cl 44369694 169104741 /nfs/dbraw/zinc/10/47/41/169104741.db2.gz SNWZECDZPCGLBA-UHFFFAOYSA-N 0 0 169.586 2.545 50 30 in-vitro AFEARN N#CCc1nc2cc(F)ccc2s1 45236791 169105250 /nfs/dbraw/zinc/10/52/50/169105250.db2.gz XENWBWWEEDAWOZ-UHFFFAOYSA-N 0 0 192.218 2.501 50 30 in-vitro AFEARN N#C[C@@H]1CCOc2ccc(Cl)cc21 41206559 169108378 /nfs/dbraw/zinc/10/83/78/169108378.db2.gz PLPYVXJDZSNAFO-ZETCQYMHSA-N 0 0 193.633 2.730 50 30 AFEARN N#C[C@@H]1CCSc2ccccc21 75565640 169108554 /nfs/dbraw/zinc/10/85/54/169108554.db2.gz BHTXVWDNWFMDQY-QMMMGPOBSA-N 0 0 175.256 2.790 50 30 in-vitro AFEARN N#C[C@@H]1CCc2ccc(Cl)cc21 41200249 169108756 /nfs/dbraw/zinc/10/87/56/169108756.db2.gz KDUGYAFJPILFDN-QMMMGPOBSA-N 0 0 177.634 2.893 50 30 in-vitro AFEARN N#C[C@@H]1CCCc2ccccc21 20281177 169108977 /nfs/dbraw/zinc/10/89/77/169108977.db2.gz HMRIXHRQNXHLSL-JTQLQIEISA-N 0 0 157.216 2.630 50 30 in-vitro AFEARN N#C[C@@]12[C@H]3C=C[C@@H]1c1ccccc1[C@H]32 34275765 169109532 /nfs/dbraw/zinc/10/95/32/169109532.db2.gz NZGKIFRHOVPPLK-XQHKEYJVSA-N 0 0 179.222 2.577 50 30 AFEARN N#C[C@@H]1SCCc2ccccc21 5776449 169110573 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AFEARN N#Cc1[nH]c2ccccc2c1Cl 72190688 169113324 /nfs/dbraw/zinc/11/33/24/169113324.db2.gz ZJPXWLZSUROYHX-UHFFFAOYSA-N 0 0 176.606 2.693 50 30 AFEARN N#C[C@H]1SCCc2ccccc21 2385362 169113877 /nfs/dbraw/zinc/11/38/77/169113877.db2.gz FENGQBWPTISRMX-SNVBAGLBSA-N 0 0 175.256 2.541 50 30 AFEARN N#Cc1c(Cl)ncc2ccccc12 85223814 169114258 /nfs/dbraw/zinc/11/42/58/169114258.db2.gz RANLOZRLOLZWCX-UHFFFAOYSA-N 0 0 188.617 2.760 50 30 AFEARN N#Cc1c(Cl)cccc1Cl 157318 169114623 /nfs/dbraw/zinc/11/46/23/169114623.db2.gz YOYAIZYFCNQIRF-UHFFFAOYSA-N 0 0 172.014 2.865 50 30 in-vitro AFEARN N#Cc1c[nH]c2ccc(Cl)cc12 26895388 169114665 /nfs/dbraw/zinc/11/46/65/169114665.db2.gz KQMMMHWMPSFPSP-UHFFFAOYSA-N 0 0 176.606 2.693 50 30 AFEARN N#Cc1cc(-c2cccs2)ccn1 216592029 169115525 /nfs/dbraw/zinc/11/55/25/169115525.db2.gz RZLDPMULBSAQDQ-UHFFFAOYSA-N 0 0 186.239 2.682 50 30 AFEARN N#Cc1cc(C(F)(F)F)ccc1F 4264917 169115567 /nfs/dbraw/zinc/11/55/67/169115567.db2.gz LCLVMSCLLULGRY-UHFFFAOYSA-N 0 0 189.111 2.716 50 30 in-vitro AFEARN N#Cc1cc(-c2ccc(F)cc2)ccn1 60177436 169115583 /nfs/dbraw/zinc/11/55/83/169115583.db2.gz ILRZSQPKKVQCKN-UHFFFAOYSA-N 0 0 198.200 2.759 50 30 AFEARN N#Cc1cc(C#N)c(Cl)cc1Cl 139163845 169115702 /nfs/dbraw/zinc/11/57/02/169115702.db2.gz WMRVCOCGHLAIED-UHFFFAOYSA-N 0 0 197.024 2.737 50 30 AFEARN N#Cc1cc(-c2ccccc2)ccn1 5421962 169115712 /nfs/dbraw/zinc/11/57/12/169115712.db2.gz TXLINXBIWJYFNR-UHFFFAOYSA-N 0 0 180.210 2.620 50 30 AFEARN N#Cc1c[nH]cc1-c1ccccc1 5490468 169115866 /nfs/dbraw/zinc/11/58/66/169115866.db2.gz BMMCNKYHQAKJBN-UHFFFAOYSA-N 0 0 168.199 2.553 50 30 AFEARN N#Cc1c[nH]c(-c2ccccc2F)c1 113286624 169115912 /nfs/dbraw/zinc/11/59/12/169115912.db2.gz ZDEFHFJZEDEKJO-UHFFFAOYSA-N 0 0 186.189 2.692 50 30 AFEARN N#Cc1c[nH]c2cc(Cl)ccc12 26895372 169116076 /nfs/dbraw/zinc/11/60/76/169116076.db2.gz HLDCXNREKOGGFC-UHFFFAOYSA-N 0 0 176.606 2.693 50 30 AFEARN N#Cc1cc(Cl)cc(Cl)c1 159427 169116486 /nfs/dbraw/zinc/11/64/86/169116486.db2.gz PUJSUOGJGIECFQ-UHFFFAOYSA-N 0 0 172.014 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ZTVAHLPRNFKXBF-UHFFFAOYSA-N 0 0 188.617 2.760 50 30 in-vitro AFEARN N#Cc1cc(Cl)c2occc2c1 96024944 169117408 /nfs/dbraw/zinc/11/74/08/169117408.db2.gz PHWNDIUVRJWQNM-UHFFFAOYSA-N 0 0 177.590 2.958 50 30 in-vitro AFEARN N#Cc1cc2ccccc2nc1Cl 11985160 169117925 /nfs/dbraw/zinc/11/79/25/169117925.db2.gz UGTRDMPALMEDBU-UHFFFAOYSA-N 0 0 188.617 2.760 50 30 in-vitro AFEARN N#Cc1cc2c(Cl)cccc2[nH]1 75085754 169118018 /nfs/dbraw/zinc/11/80/18/169118018.db2.gz FDAFJTFFVWHCOX-UHFFFAOYSA-N 0 0 176.606 2.693 50 30 in-vitro AFEARN N#Cc1cc2cc(F)ccc2s1 40566692 169118157 /nfs/dbraw/zinc/11/81/57/169118157.db2.gz WPAXTSMSKDUDBL-UHFFFAOYSA-N 0 0 177.203 2.912 50 30 AFEARN N#Cc1cc2cccc(Cl)c2[nH]1 75085749 169118511 /nfs/dbraw/zinc/11/85/11/169118511.db2.gz VYNDPHOTSBJMAZ-UHFFFAOYSA-N 0 0 176.606 2.693 50 30 AFEARN N#Cc1cc2nccc(Cl)c2s1 95708071 169118582 /nfs/dbraw/zinc/11/85/82/169118582.db2.gz VIFGWQPBWFCZSX-UHFFFAOYSA-N 0 0 194.646 2.821 50 30 AFEARN N#Cc1cc2cc(Cl)ccc2[nH]1 83272600 169118642 /nfs/dbraw/zinc/11/86/42/169118642.db2.gz JSXIGJLWKPLXKE-UHFFFAOYSA-N 0 0 176.606 2.693 50 30 AFEARN N#Cc1cc2cc[nH]c2cc1Cl 95828775 169118983 /nfs/dbraw/zinc/11/89/83/169118983.db2.gz MRYYCCSCMQNXIG-UHFFFAOYSA-N 0 0 176.606 2.693 50 30 in-vitro AFEARN N#Cc1cc2ccccc2s1 6118051 169119056 /nfs/dbraw/zinc/11/90/56/169119056.db2.gz RCYHXESNWFYTCU-UHFFFAOYSA-N 0 0 159.213 2.773 50 30 in-vitro AFEARN N#Cc1cc2sccc2s1 82703591 169119065 /nfs/dbraw/zinc/11/90/65/169119065.db2.gz UPRBPGCXCNBTQH-UHFFFAOYSA-N 0 0 165.242 2.834 50 30 in-vitro AFEARN N#Cc1cc2c(cn1)[nH]c1ccccc12 95093111 169119075 /nfs/dbraw/zinc/11/90/75/169119075.db2.gz RYLDZJANGRBUGW-UHFFFAOYSA-N 0 0 193.209 2.588 50 30 AFEARN N#Cc1cc2[nH]ccc2cc1Cl 75085747 169119085 /nfs/dbraw/zinc/11/90/85/169119085.db2.gz LLOHWURGVUMHRI-UHFFFAOYSA-N 0 0 176.606 2.693 50 30 AFEARN N#Cc1ccc(-c2cccs2)nc1 12370504 169119326 /nfs/dbraw/zinc/11/93/26/169119326.db2.gz VJTKKGHGFNZOLO-UHFFFAOYSA-N 0 0 186.239 2.682 50 30 AFEARN N#Cc1ccc(-c2ccncc2)cc1 6756513 169119397 /nfs/dbraw/zinc/11/93/97/169119397.db2.gz FAEOEJIIPHVFLT-UHFFFAOYSA-N 0 0 180.210 2.620 50 30 AFEARN N#Cc1ccc(C2CCC(=O)CC2)cc1 21984638 169119483 /nfs/dbraw/zinc/11/94/83/169119483.db2.gz XFRVACCGEKPJDI-UHFFFAOYSA-N 0 0 199.253 2.785 50 30 in-vitro AFEARN N#Cc1ccc(C(=O)C2CCCC2)cc1 2514353 169119504 /nfs/dbraw/zinc/11/95/04/169119504.db2.gz UHPMDRGBVWYPHT-UHFFFAOYSA-N 0 0 199.253 2.931 50 30 AFEARN N#Cc1ccc(-c2ccccc2O)cc1 16946679 169119530 /nfs/dbraw/zinc/11/95/30/169119530.db2.gz QNZKGZMRMGIXKO-UHFFFAOYSA-N 0 0 195.221 2.931 50 30 in-vitro AFEARN N#Cc1ccc(-c2ccc(F)cc2)o1 49806150 169119625 /nfs/dbraw/zinc/11/96/25/169119625.db2.gz WDSFEJYYSPUICE-UHFFFAOYSA-N 0 0 187.173 2.957 50 30 AFEARN N#Cc1ccc(-c2ccccn2)s1 71873577 169119692 /nfs/dbraw/zinc/11/96/92/169119692.db2.gz DJSZPAKKPMVLRU-UHFFFAOYSA-N 0 0 186.239 2.682 50 30 AFEARN N#Cc1ccc(-c2ccco2)cc1 2525627 169119714 /nfs/dbraw/zinc/11/97/14/169119714.db2.gz ZCUXWFVAKYORDX-UHFFFAOYSA-N 0 0 169.183 2.818 50 30 AFEARN N#Cc1ccc(C(=O)C2CCC2)cc1 2514308 169119808 /nfs/dbraw/zinc/11/98/08/169119808.db2.gz AAYRLICOKWMIDM-UHFFFAOYSA-N 0 0 185.226 2.541 50 30 AFEARN N#Cc1ccc(C(F)(F)F)cc1 164419 169119897 /nfs/dbraw/zinc/11/98/97/169119897.db2.gz DRNJIKRLQJRKMM-UHFFFAOYSA-N 0 0 171.121 2.577 50 30 AFEARN N#Cc1ccc(-c2cccnc2)cc1 1437370 169119945 /nfs/dbraw/zinc/11/99/45/169119945.db2.gz GJSLIWQSMSAADF-UHFFFAOYSA-N 0 0 180.210 2.620 50 30 AFEARN N#Cc1ccc(-c2cccc(O)c2)cc1 731162 169119966 /nfs/dbraw/zinc/11/99/66/169119966.db2.gz LYCMNMIPSJWQRL-UHFFFAOYSA-N 0 0 195.221 2.931 50 30 AFEARN N#Cc1ccc(C(F)(F)Cl)cc1 2540172 169120004 /nfs/dbraw/zinc/12/00/04/169120004.db2.gz HMHWTRCQAAXYJB-UHFFFAOYSA-N 0 0 187.576 2.846 50 30 in-vitro AFEARN N#Cc1ccc(-c2ccccn2)cc1 1437364 169120113 /nfs/dbraw/zinc/12/01/13/169120113.db2.gz CCMRFUCSFRRPNT-UHFFFAOYSA-N 0 0 180.210 2.620 50 30 AFEARN N#Cc1ccc(-c2ccc(O)cc2)cc1 40881 169120116 /nfs/dbraw/zinc/12/01/16/169120116.db2.gz ZRMIETZFPZGBEB-UHFFFAOYSA-N 0 0 195.221 2.931 50 30 biogenic,in-vitro AFEARN N#Cc1ccc(-c2ccccc2F)o1 46086233 169120192 /nfs/dbraw/zinc/12/01/92/169120192.db2.gz BLHMOMCRHFRSQC-UHFFFAOYSA-N 0 0 187.173 2.957 50 30 AFEARN N#Cc1ccc(-c2ccc(C=O)o2)cc1 4313148 169120210 /nfs/dbraw/zinc/12/02/10/169120210.db2.gz VWGLKBAOUBWFNS-UHFFFAOYSA-N 0 0 197.193 2.631 50 30 AFEARN N#Cc1ccc(C(F)(F)F)s1 83272604 169120269 /nfs/dbraw/zinc/12/02/69/169120269.db2.gz AMQFMQSJBQPVCM-UHFFFAOYSA-N 0 0 177.150 2.639 50 30 AFEARN N#Cc1ccc(C(F)(F)F)c(F)c1 2560174 169120321 /nfs/dbraw/zinc/12/03/21/169120321.db2.gz CFPNGJCBTZAVDN-UHFFFAOYSA-N 0 0 189.111 2.716 50 30 in-vitro AFEARN N#Cc1ccc(-c2ccc(F)cc2)cn1 8698542 169120485 /nfs/dbraw/zinc/12/04/85/169120485.db2.gz KALUPEPKKYIXDT-UHFFFAOYSA-N 0 0 198.200 2.759 50 30 in-vitro AFEARN N#Cc1ccc(-c2cccc(N)c2)cc1 2528936 169120494 /nfs/dbraw/zinc/12/04/94/169120494.db2.gz FMVREQADBPVLTH-UHFFFAOYSA-N 0 0 194.237 2.807 50 30 in-vitro AFEARN N#Cc1ccc(C#N)c2ccccc12 1716992 169120512 /nfs/dbraw/zinc/12/05/12/169120512.db2.gz BENSWQOUPJQWMU-UHFFFAOYSA-N 0 0 178.194 2.583 50 30 AFEARN N#Cc1ccc(C(F)(F)F)cc1F 155280 169120551 /nfs/dbraw/zinc/12/05/51/169120551.db2.gz JLTYVTXTSOYXMX-UHFFFAOYSA-N 0 0 189.111 2.716 50 30 in-vitro AFEARN N#Cc1ccc(-c2ccccc2)cn1 528830 169120559 /nfs/dbraw/zinc/12/05/59/169120559.db2.gz FOMAKWRPGGQFNG-UHFFFAOYSA-N 0 0 180.210 2.620 50 30 in-vitro AFEARN N#Cc1ccc(-c2ccc(N)cc2)cc1 246186 169120563 /nfs/dbraw/zinc/12/05/63/169120563.db2.gz CPJQKNUJNWPAPH-UHFFFAOYSA-N 0 0 194.237 2.807 50 30 AFEARN N#Cc1ccc(C23CC(C2)C3)cc1 238583631 169120567 /nfs/dbraw/zinc/12/05/67/169120567.db2.gz RWCHTKQYPQXLLL-UHFFFAOYSA-N 0 0 169.227 2.610 50 30 AFEARN N#Cc1ccc(-c2nccs2)cc1 12370251 169120570 /nfs/dbraw/zinc/12/05/70/169120570.db2.gz GQOYRKGGFBHUMJ-UHFFFAOYSA-N 0 0 186.239 2.682 50 30 in-vitro AFEARN N#Cc1ccc(-c2ccsc2)nc1 8729999 169120614 /nfs/dbraw/zinc/12/06/14/169120614.db2.gz AJMXTGZOVQGOEY-UHFFFAOYSA-N 0 0 186.239 2.682 50 30 AFEARN N#Cc1ccc(-c2ccccc2N)cc1 1260626 169120616 /nfs/dbraw/zinc/12/06/16/169120616.db2.gz HOKIEIHVZCGCPS-UHFFFAOYSA-N 0 0 194.237 2.807 50 30 in-vitro AFEARN N#Cc1ccc(-c2ccccc2)nc1 12370168 169120641 /nfs/dbraw/zinc/12/06/41/169120641.db2.gz OSRYUVXCTNUGRM-UHFFFAOYSA-N 0 0 180.210 2.620 50 30 in-vitro AFEARN N#Cc1ccc(Cl)c(C#N)c1Cl 6091732 169121044 /nfs/dbraw/zinc/12/10/44/169121044.db2.gz YJVPZPBQQWYEQD-UHFFFAOYSA-N 0 0 197.024 2.737 50 30 AFEARN N#Cc1ccc(Cl)cc1Cl 60121 169121503 /nfs/dbraw/zinc/12/15/03/169121503.db2.gz GRUHREVRSOOQJG-UHFFFAOYSA-N 0 0 172.014 2.865 50 30 in-vitro AFEARN N#Cc1ccc(F)c2ccccc12 2560310 169121907 /nfs/dbraw/zinc/12/19/07/169121907.db2.gz XQSGYYNFKIQWAC-UHFFFAOYSA-N 0 0 171.174 2.851 50 30 in-vitro AFEARN N#Cc1ccc(NC2CCC2)cc1 44480115 169121946 /nfs/dbraw/zinc/12/19/46/169121946.db2.gz NESAEIGXYQOLME-UHFFFAOYSA-N 0 0 172.231 2.523 50 30 AFEARN N#Cc1ccc(NC2CCCC2)cc1 19950772 169122023 /nfs/dbraw/zinc/12/20/23/169122023.db2.gz BIGJOYDBXGFEPA-UHFFFAOYSA-N 0 0 186.258 2.913 50 30 AFEARN N#Cc1ccc(F)cc1C(F)(F)F 156225 169122050 /nfs/dbraw/zinc/12/20/50/169122050.db2.gz LCCPQUYXMFXCAC-UHFFFAOYSA-N 0 0 189.111 2.716 50 30 in-vitro AFEARN N#Cc1ccc(Cl)c(Cl)c1 152914 169122063 /nfs/dbraw/zinc/12/20/63/169122063.db2.gz KUWBYWUSERRVQP-UHFFFAOYSA-N 0 0 172.014 2.865 50 30 in-vitro AFEARN N#Cc1ccc(F)c(C(F)(F)F)c1 3880152 169122353 /nfs/dbraw/zinc/12/23/53/169122353.db2.gz CQZQCORFYSSCFY-UHFFFAOYSA-N 0 0 189.111 2.716 50 30 in-vitro AFEARN N#Cc1ccc(NCc2ccco2)cc1 19950846 169122645 /nfs/dbraw/zinc/12/26/45/169122645.db2.gz PPVYIAVORSIMQL-UHFFFAOYSA-N 0 0 198.225 2.763 50 30 AFEARN N#Cc1ccc2c(Cl)ccnc2c1 49582015 169123244 /nfs/dbraw/zinc/12/32/44/169123244.db2.gz NFCSRTCOMSRFOC-UHFFFAOYSA-N 0 0 188.617 2.760 50 30 in-vitro AFEARN N#Cc1ccc2c(c1)C1C=CC2C=C1 45027964 169123448 /nfs/dbraw/zinc/12/34/48/169123448.db2.gz IGDCMFMYLSCNED-UHFFFAOYSA-N 0 0 179.222 2.865 50 30 AFEARN N#Cc1ccc2c(Cl)nccc2c1 82766578 169123469 /nfs/dbraw/zinc/12/34/69/169123469.db2.gz PEGDRHQYGZULLT-UHFFFAOYSA-N 0 0 188.617 2.760 50 30 in-vitro AFEARN N#Cc1cccc(C(F)(F)F)c1F 2600073 169123662 /nfs/dbraw/zinc/12/36/62/169123662.db2.gz NMWOWGXPPBIZNH-UHFFFAOYSA-N 0 0 189.111 2.716 50 30 in-vitro AFEARN N#Cc1cccc(C(=O)C2CCCC2)c1 2514352 169123799 /nfs/dbraw/zinc/12/37/99/169123799.db2.gz DZSDRYMVLNIHQA-UHFFFAOYSA-N 0 0 199.253 2.931 50 30 AFEARN N#Cc1cccc(NC2CCCC2)c1 19921951 169123970 /nfs/dbraw/zinc/12/39/70/169123970.db2.gz XXDHUCKKMOWISC-UHFFFAOYSA-N 0 0 186.258 2.913 50 30 AFEARN N#Cc1cccc(C(=O)C2CCC2)c1 2514307 169124299 /nfs/dbraw/zinc/12/42/99/169124299.db2.gz ARDHMRMXPTZBMD-UHFFFAOYSA-N 0 0 185.226 2.541 50 30 AFEARN N#Cc1cccc(NCc2ccco2)c1 19921995 169124478 /nfs/dbraw/zinc/12/44/78/169124478.db2.gz RSTCCZVGLXQQNN-UHFFFAOYSA-N 0 0 198.225 2.763 50 30 AFEARN N#Cc1cccc(C23CC(C2)C3)c1 238585077 169124639 /nfs/dbraw/zinc/12/46/39/169124639.db2.gz HRPUKIDHPOMTGI-UHFFFAOYSA-N 0 0 169.227 2.610 50 30 AFEARN N#Cc1cccc(F)c1C(F)(F)F 2382259 169124773 /nfs/dbraw/zinc/12/47/73/169124773.db2.gz ZLFIVXFFYDWCNG-UHFFFAOYSA-N 0 0 189.111 2.716 50 30 in-vitro AFEARN N#Cc1cccc(Cl)c1Cl 159430 169124806 /nfs/dbraw/zinc/12/48/06/169124806.db2.gz OHDYZVVLNPXKDX-UHFFFAOYSA-N 0 0 172.014 2.865 50 30 in-vitro AFEARN N#Cc1cccc(C(F)(F)F)c1 159801 169124936 /nfs/dbraw/zinc/12/49/36/169124936.db2.gz OGOBINRVCUWLGN-UHFFFAOYSA-N 0 0 171.121 2.577 50 30 in-vitro AFEARN N#Cc1cccc(NC2CCC2)c1 44480080 169125001 /nfs/dbraw/zinc/12/50/01/169125001.db2.gz PJYURDCNCGPZIN-UHFFFAOYSA-N 0 0 172.231 2.523 50 30 in-vitro AFEARN N#Cc1ccccc1-c1ccc(O)cc1 13840580 169125371 /nfs/dbraw/zinc/12/53/71/169125371.db2.gz HBPAPDGVCPVONJ-UHFFFAOYSA-N 0 0 195.221 2.931 50 30 AFEARN N#Cc1ccccc1-c1ccc(C=O)o1 4313146 169125479 /nfs/dbraw/zinc/12/54/79/169125479.db2.gz AXHWLBNYUIICMH-UHFFFAOYSA-N 0 0 197.193 2.631 50 30 in-vitro AFEARN N#Cc1cccc2c(Cl)ccnc12 95836433 169125545 /nfs/dbraw/zinc/12/55/45/169125545.db2.gz OXKQMBHOOISBLS-UHFFFAOYSA-N 0 0 188.617 2.760 50 30 in-vitro AFEARN N#Cc1cccc2sccc12 71261340 169125562 /nfs/dbraw/zinc/12/55/62/169125562.db2.gz DQENDUJNYUIWCJ-UHFFFAOYSA-N 0 0 159.213 2.773 50 30 AFEARN N#Cc1cccc2c1ccn2C(F)F 236138249 169125575 /nfs/dbraw/zinc/12/55/75/169125575.db2.gz ZIAMULGPMWDZHX-UHFFFAOYSA-N 0 0 192.168 2.908 50 30 AFEARN N#Cc1cccc2ccsc12 12370200 169125675 /nfs/dbraw/zinc/12/56/75/169125675.db2.gz DRNFPCFRKOZEPV-UHFFFAOYSA-N 0 0 159.213 2.773 50 30 AFEARN N#Cc1cccc2ccccc12 1690092 169125685 /nfs/dbraw/zinc/12/56/85/169125685.db2.gz YJMNOKOLADGBKA-UHFFFAOYSA-N 0 0 153.184 2.711 50 30 in-vitro AFEARN N#Cc1cccc2c([N+](=O)[O-])cccc12 2015263 169125687 /nfs/dbraw/zinc/12/56/87/169125687.db2.gz KBRVGIIHDCBSDO-UHFFFAOYSA-N 0 0 198.181 2.620 50 30 AFEARN N#Cc1cccc2c3c([nH]c12)CCCC3 208675 169125816 /nfs/dbraw/zinc/12/58/16/169125816.db2.gz NCRVLCSQTZGLGA-UHFFFAOYSA-N 0 0 196.253 2.918 50 30 AFEARN N#Cc1ccccc1-c1ccco1 2525625 169126050 /nfs/dbraw/zinc/12/60/50/169126050.db2.gz XLZNEBADSPRURH-UHFFFAOYSA-N 0 0 169.183 2.818 50 30 in-vitro AFEARN N#Cc1cccc2c(Cl)nccc12 82766577 169126066 /nfs/dbraw/zinc/12/60/66/169126066.db2.gz CXFDSWMDWPVWKF-UHFFFAOYSA-N 0 0 188.617 2.760 50 30 in-vitro AFEARN N#Cc1ccncc1-c1ccccc1F 35975886 169126408 /nfs/dbraw/zinc/12/64/08/169126408.db2.gz XOFNFANGRPSNFB-UHFFFAOYSA-N 0 0 198.200 2.759 50 30 AFEARN N#Cc1ccnc2cc(Cl)ccc12 71774382 169126474 /nfs/dbraw/zinc/12/64/74/169126474.db2.gz QXTKFPVERGJTBN-UHFFFAOYSA-N 0 0 188.617 2.760 50 30 AFEARN N#Cc1ccnc(Oc2ccccc2)c1 19503823 169126498 /nfs/dbraw/zinc/12/64/98/169126498.db2.gz CRIVCEBEXJZQRH-UHFFFAOYSA-N 0 0 196.209 2.746 50 30 AFEARN N#Cc1cccnc1Oc1ccccc1 150807 169126657 /nfs/dbraw/zinc/12/66/57/169126657.db2.gz KMQFYNLYTMIJPI-UHFFFAOYSA-N 0 0 196.209 2.746 50 30 in-vitro AFEARN N#Cc1cccnc1-c1ccc(F)cc1 47203939 169126954 /nfs/dbraw/zinc/12/69/54/169126954.db2.gz FSVSASMGJOORCS-UHFFFAOYSA-N 0 0 198.200 2.759 50 30 in-vitro AFEARN N#Cc1ccncc1-c1ccccc1 47207461 169127193 /nfs/dbraw/zinc/12/71/93/169127193.db2.gz GKVUHHJGZJZSOF-UHFFFAOYSA-N 0 0 180.210 2.620 50 30 AFEARN N#Cc1ccnc(-c2ccsc2)c1 215680667 169127291 /nfs/dbraw/zinc/12/72/91/169127291.db2.gz FPRCAHHJRROFGN-UHFFFAOYSA-N 0 0 186.239 2.682 50 30 AFEARN N#Cc1cccnc1-c1ccsc1 8729998 169127357 /nfs/dbraw/zinc/12/73/57/169127357.db2.gz DWILXKHBTORMMP-UHFFFAOYSA-N 0 0 186.239 2.682 50 30 in-vitro AFEARN N#Cc1cccnc1-c1ccccc1 21988583 169127518 /nfs/dbraw/zinc/12/75/18/169127518.db2.gz VLXSSSFLMFXUJQ-UHFFFAOYSA-N 0 0 180.210 2.620 50 30 in-vitro AFEARN N#Cc1ccnc(-c2cccs2)c1 47478150 169127535 /nfs/dbraw/zinc/12/75/35/169127535.db2.gz LPUFHCBAMBVWPV-UHFFFAOYSA-N 0 0 186.239 2.682 50 30 in-vitro AFEARN N#Cc1ccnc(-c2ccccc2)c1 3883860 169127764 /nfs/dbraw/zinc/12/77/64/169127764.db2.gz VXEVXBMHURSJRW-UHFFFAOYSA-N 0 0 180.210 2.620 50 30 in-vitro AFEARN N#Cc1cnc(Cl)c2ccsc12 77011542 169128155 /nfs/dbraw/zinc/12/81/55/169128155.db2.gz YTWUPNCUALHOMQ-UHFFFAOYSA-N 0 0 194.646 2.821 50 30 AFEARN N#Cc1cncc(-c2ccccc2)c1 13281488 169128346 /nfs/dbraw/zinc/12/83/46/169128346.db2.gz CTVJVGOUKSPYST-UHFFFAOYSA-N 0 0 180.210 2.620 50 30 in-vitro AFEARN N#Cc1cnc2sccc2c1Cl 15042929 169128357 /nfs/dbraw/zinc/12/83/57/169128357.db2.gz MATKYBWAJURSDT-UHFFFAOYSA-N 0 0 194.646 2.821 50 30 in-vitro AFEARN N#Cc1cnc2ccsc2c1Cl 35270265 169128545 /nfs/dbraw/zinc/12/85/45/169128545.db2.gz PQNQDMVDUXLEQW-UHFFFAOYSA-N 0 0 194.646 2.821 50 30 in-vitro AFEARN N#Cc1cncc(-c2ccsc2)c1 91366330 169128612 /nfs/dbraw/zinc/12/86/12/169128612.db2.gz IQCARORNUUZCOV-UHFFFAOYSA-N 0 0 186.239 2.682 50 30 AFEARN N#Cc1cnc(Cl)c2ccccc12 39401600 169128668 /nfs/dbraw/zinc/12/86/68/169128668.db2.gz FMQOMPVZLLUVOD-UHFFFAOYSA-N 0 0 188.617 2.760 50 30 in-vitro AFEARN N#Cc1cncc(-c2cccs2)c1 91366327 169128784 /nfs/dbraw/zinc/12/87/84/169128784.db2.gz PHIJNJZPWVSQPM-UHFFFAOYSA-N 0 0 186.239 2.682 50 30 in-vitro AFEARN N#Cc1cnc2ccccc2c1Cl 2506546 169129421 /nfs/dbraw/zinc/12/94/21/169129421.db2.gz HCXMIOZRXOIQHX-UHFFFAOYSA-N 0 0 188.617 2.760 50 30 in-vitro AFEARN N#Cc1csc2ccccc12 15042992 169130301 /nfs/dbraw/zinc/13/03/01/169130301.db2.gz WBXHAYDGMCONLX-UHFFFAOYSA-N 0 0 159.213 2.773 50 30 in-vitro AFEARN N#Cc1csc(C(F)(F)F)c1 83272603 169130304 /nfs/dbraw/zinc/13/03/04/169130304.db2.gz OHMBUMZOVOFRPL-UHFFFAOYSA-N 0 0 177.150 2.639 50 30 AFEARN N#Cc1csc(Cl)c1Cl 83255590 169130616 /nfs/dbraw/zinc/13/06/16/169130616.db2.gz GLUMTSGBCKJDHN-UHFFFAOYSA-N 0 0 178.043 2.927 50 30 in-vitro AFEARN [NH2+]=C(Nc1ccccc1)c1ccccc1 12416758 169132842 /nfs/dbraw/zinc/13/28/42/169132842.db2.gz MPYOKHFSBKUKPQ-UHFFFAOYSA-N 0 0 196.253 2.724 50 30 in-vitro AFEARN N=NC1=CCc2cccc3cccc1c23 1693793 169134945 /nfs/dbraw/zinc/13/49/45/169134945.db2.gz HPLDEWYDQJJTIC-QINSGFPZSA-N 0 0 194.237 2.529 50 30 AFEARN Nc1ccc(C#Cc2ccccc2)cc1 2534485 169289702 /nfs/dbraw/zinc/28/97/02/169289702.db2.gz ODFQRHOQXHVJTQ-UHFFFAOYSA-N 0 0 193.249 2.669 50 30 AFEARN Nc1ccc2c3c(cccc13)C(=O)C=C2 225905 169294515 /nfs/dbraw/zinc/29/45/15/169294515.db2.gz LNWQVXDBQBAGHD-UHFFFAOYSA-N 0 0 195.221 2.632 50 30 AFEARN Nc1cccc(C#Cc2ccccc2)c1 12505516 169295946 /nfs/dbraw/zinc/29/59/46/169295946.db2.gz BOKCJGOOHNNDCL-UHFFFAOYSA-N 0 0 193.249 2.669 50 30 in-vitro AFEARN Nc1cccc(C#Cc2cccs2)c1 12505567 169296099 /nfs/dbraw/zinc/29/60/99/169296099.db2.gz YJBXKIJONBLJNE-UHFFFAOYSA-N 0 0 199.278 2.730 50 30 in-vitro AFEARN Nc1ccccc1C#Cc1ccccc1 983974 169298251 /nfs/dbraw/zinc/29/82/51/169298251.db2.gz BZDTZZOSIAUOBS-UHFFFAOYSA-N 0 0 193.249 2.669 50 30 in-vitro AFEARN O/N=C1/c2ccccc2C=C[C@@H]2C[C@@H]12 104928223 169313532 /nfs/dbraw/zinc/31/35/32/169313532.db2.gz JUSPGVQXHBEXFV-UOARKACSSA-N 0 0 185.226 2.528 50 30 AFEARN O/N=C1/c2ccccc2C=C[C@@H]2C[C@H]12 104928214 169313567 /nfs/dbraw/zinc/31/35/67/169313567.db2.gz JUSPGVQXHBEXFV-HKBRYTGKSA-N 0 0 185.226 2.528 50 30 AFEARN O/N=C1\CC2C[C@H]3CC1C[C@@H](C2)C3 96194510 169313596 /nfs/dbraw/zinc/31/35/96/169313596.db2.gz ZHDRQJWVVAYIQP-ZNHXRCDPSA-N 0 0 179.263 2.663 50 30 AFEARN O/N=C/c1c[nH]c2cc(Cl)ccc12 32093193 169313601 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1571239 169396592 /nfs/dbraw/zinc/39/65/92/169396592.db2.gz RKFNAZGRJVNWEW-UHFFFAOYSA-N 0 0 140.226 2.546 50 30 in-vitro AFEARN O=CCCCCOCc1ccccc1 34622366 169396740 /nfs/dbraw/zinc/39/67/40/169396740.db2.gz KDNUJAZVJXKPNI-UHFFFAOYSA-N 0 0 192.258 2.572 50 30 in-vitro AFEARN O=CCC12CC3CC(CC(C3)C1)C2 5480502 169396846 /nfs/dbraw/zinc/39/68/46/169396846.db2.gz BLQURGBJSSSGAU-UHFFFAOYSA-N 0 0 178.275 2.792 50 30 in-vitro AFEARN O=CCCc1cc(F)cc(Cl)c1 43214486 169396947 /nfs/dbraw/zinc/39/69/47/169396947.db2.gz ZBUKICCRIMBVQV-UHFFFAOYSA-N 0 0 186.613 2.611 50 30 AFEARN O=CCCc1c(F)cccc1Cl 19682836 169397120 /nfs/dbraw/zinc/39/71/20/169397120.db2.gz ZIHFMCKJCADUMG-UHFFFAOYSA-N 0 0 186.613 2.611 50 30 in-vitro AFEARN O=CC[C@H]1CCCc2ccccc21 69049518 169397299 /nfs/dbraw/zinc/39/72/99/169397299.db2.gz JJRXPYDLZMZJCY-LLVKDONJSA-N 0 0 174.243 2.696 50 30 AFEARN O=CCc1cc(Cl)cc(Cl)c1 2581080 169397414 /nfs/dbraw/zinc/39/74/14/169397414.db2.gz SBIYHGVIQIMBMG-UHFFFAOYSA-N 0 0 189.041 2.735 50 30 AFEARN O=CCc1c(Cl)cccc1Cl 2581078 169397537 /nfs/dbraw/zinc/39/75/37/169397537.db2.gz BBJCWAGQXDWRKB-UHFFFAOYSA-N 0 0 189.041 2.735 50 30 in-vitro AFEARN O=CC[C@@H]1CCCc2ccccc21 69049519 169397983 /nfs/dbraw/zinc/39/79/83/169397983.db2.gz JJRXPYDLZMZJCY-NSHDSACASA-N 0 0 174.243 2.696 50 30 AFEARN O=CCc1ccc(Cl)c(Cl)c1 2581079 169398036 /nfs/dbraw/zinc/39/80/36/169398036.db2.gz IGCIXTSHNCIYBP-UHFFFAOYSA-N 0 0 189.041 2.735 50 30 in-vitro AFEARN O=C[C@@H](c1ccccc1)C1CCC1 43214762 169399235 /nfs/dbraw/zinc/39/92/35/169399235.db2.gz HRGRELLHQVYOLA-LBPRGKRZSA-N 0 0 174.243 2.769 50 30 AFEARN O=C[C@H]1CCC[C@H](C(F)(F)F)C1 84325006 169401604 /nfs/dbraw/zinc/40/16/04/169401604.db2.gz CRBMZTUNGPEXLG-BQBZGAKWSA-N 0 0 180.169 2.554 50 30 in-vitro AFEARN ON=C1CCCCCCC1 4283968 169441067 /nfs/dbraw/zinc/44/10/67/169441067.db2.gz KTPUHSVFNHULJH-UHFFFAOYSA-N 0 0 141.214 2.561 50 30 AFEARN ON=Cc1ccc(Cl)c(Cl)c1 252370120 169441323 /nfs/dbraw/zinc/44/13/23/169441323.db2.gz ROBIUDOANJUDHD-UHFFFAOYSA-N 0 0 190.029 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/nfs/dbraw/zinc/00/06/17/171000617.db2.gz GYHFUZHODSMOHU-UHFFFAOYSA-N 0 0 142.242 2.936 50 30 biogenic,in-man AFEARN C=CCCC(=C)C 1693944 171000799 /nfs/dbraw/zinc/00/07/99/171000799.db2.gz SLQMKNPIYMOEGB-UHFFFAOYSA-N 0 0 96.173 2.529 50 30 in-vitro AFEARN N#CC1(c2ccccc2)CCC1 1714725 171001287 /nfs/dbraw/zinc/00/12/87/171001287.db2.gz DHIDUDPFTZJPCQ-UHFFFAOYSA-N 0 0 157.216 2.632 50 30 in-vitro AFEARN N#CCCOc1ccc(Cl)cc1 1724069 171002237 /nfs/dbraw/zinc/00/22/37/171002237.db2.gz BGEZBXFEROYDPF-UHFFFAOYSA-N 0 0 181.622 2.632 50 30 in-vitro AFEARN CCCCCCC#CC(=O)OCC 1732441 171002268 /nfs/dbraw/zinc/00/22/68/171002268.db2.gz BFZNMUGAZYAMTG-UHFFFAOYSA-N 0 0 182.263 2.523 50 30 endogenous,in-man AFEARN N#CCCNc1cccc(Cl)c1 1729255 171002440 /nfs/dbraw/zinc/00/24/40/171002440.db2.gz FHMOSLSCFOUAOT-UHFFFAOYSA-N 0 0 180.638 2.666 50 30 in-vitro AFEARN N#CCCCC(=O)c1ccccc1 1756662 171002720 /nfs/dbraw/zinc/00/27/20/171002720.db2.gz CKJHYHAFFOQUKV-UHFFFAOYSA-N 0 0 173.215 2.563 50 30 AFEARN N#CCCNc1ccc(Cl)cc1 1792747 171002850 /nfs/dbraw/zinc/00/28/50/171002850.db2.gz CNFGGHYTGAQWEQ-UHFFFAOYSA-N 0 0 180.638 2.666 50 30 in-vitro AFEARN CC(=O)/C=C/C=C/c1ccccc1 1761712 171002861 /nfs/dbraw/zinc/00/28/61/171002861.db2.gz PRNUCJKOERXADE-YLNKAEQOSA-N 0 0 172.227 2.845 50 30 endogenous,in-man AFEARN CC/C=C/CCCCC=O 1841335 171002989 /nfs/dbraw/zinc/00/29/89/171002989.db2.gz RTNPCOBSXBGDMO-ONEGZZNKSA-N 0 0 140.226 2.712 50 30 AFEARN N#CCCNc1ccccc1Cl 1848481 171003147 /nfs/dbraw/zinc/00/31/47/171003147.db2.gz WZAUNZSICROOPY-UHFFFAOYSA-N 0 0 180.638 2.666 50 30 AFEARN CCCCCCCCCC(=O)NC 2015299 171003628 /nfs/dbraw/zinc/00/36/28/171003628.db2.gz OJNCCSNXHKTDGS-UHFFFAOYSA-N 0 0 185.311 2.873 50 30 AFEARN O=C(/C=C/Cl)c1ccccc1 2018673 171003679 /nfs/dbraw/zinc/00/36/79/171003679.db2.gz MHZUGELJKUYWQA-VOTSOKGWSA-N 0 0 166.607 2.622 50 30 AFEARN CCCC#CCCC 2039097 171004073 /nfs/dbraw/zinc/00/40/73/171004073.db2.gz GZTNBKQTTZSQNS-UHFFFAOYSA-N 0 0 110.200 2.590 50 30 in-vitro AFEARN CC#CSc1ccc([N+](=O)[O-])cc1 2173119 171004704 /nfs/dbraw/zinc/00/47/04/171004704.db2.gz LKXGJNUVKFXNCI-UHFFFAOYSA-N 0 0 193.227 2.668 50 30 AFEARN F[C@H](CC(F)(F)F)C(F)(F)F 2243151 171004771 /nfs/dbraw/zinc/00/47/71/171004771.db2.gz KPIWBTHJFIZHLS-UWTATZPHSA-N 0 0 184.054 2.839 50 30 in-vitro AFEARN CCCCc1ccc(C#N)cc1 2169280 171004922 /nfs/dbraw/zinc/00/49/22/171004922.db2.gz KGZNJCXNPLUEQS-UHFFFAOYSA-N 0 0 159.232 2.901 50 30 in-vitro AFEARN N#CCCCC(=O)c1ccc(F)cc1 2378518 171005009 /nfs/dbraw/zinc/00/50/09/171005009.db2.gz CDGYAXKSYRIFEX-UHFFFAOYSA-N 0 0 191.205 2.702 50 30 AFEARN N#CCCCC(=O)c1ccccc1F 2378526 171005041 /nfs/dbraw/zinc/00/50/41/171005041.db2.gz KSQLORVFWCKKDW-UHFFFAOYSA-N 0 0 191.205 2.702 50 30 AFEARN C=CCOC(=O)Nc1ccccc1C 2172118 171005085 /nfs/dbraw/zinc/00/50/85/171005085.db2.gz ZJBBPZIFYVSNDM-UHFFFAOYSA-N 0 0 191.230 2.730 50 30 AFEARN N#CCCCC(=O)c1cccc(F)c1 2378522 171005169 /nfs/dbraw/zinc/00/51/69/171005169.db2.gz RUQCPSKGUVMJBF-UHFFFAOYSA-N 0 0 191.205 2.702 50 30 AFEARN CCCCCCCC(=O)NC1CC1 2489915 171005283 /nfs/dbraw/zinc/00/52/83/171005283.db2.gz KTFVEUCFFJKLJG-UHFFFAOYSA-N 0 0 183.295 2.626 50 30 AFEARN Cc1ccc(C#N)cc1C(F)(F)F 2382301 171005413 /nfs/dbraw/zinc/00/54/13/171005413.db2.gz YWAGJCPTOFPGIS-UHFFFAOYSA-N 0 0 185.148 2.886 50 30 in-vitro AFEARN N#CCCCCC(=O)c1ccccc1 2392769 171005503 /nfs/dbraw/zinc/00/55/03/171005503.db2.gz PKUPJRIDMQLMOC-UHFFFAOYSA-N 0 0 187.242 2.953 50 30 AFEARN N#CCCC(=O)c1cccc(Cl)c1 2392808 171005523 /nfs/dbraw/zinc/00/55/23/171005523.db2.gz MOPBGBQUTNZWPZ-UHFFFAOYSA-N 0 0 193.633 2.826 50 30 AFEARN C=CCCCCCCOC(C)=O 2386035 171005554 /nfs/dbraw/zinc/00/55/54/171005554.db2.gz DBRVFNFZYZFKRC-UHFFFAOYSA-N 0 0 170.252 2.686 50 30 in-vitro AFEARN N#CCCC(=O)c1ccc(Cl)cc1 2380592 171005570 /nfs/dbraw/zinc/00/55/70/171005570.db2.gz UJXMMEVNYHPAPU-UHFFFAOYSA-N 0 0 193.633 2.826 50 30 in-vitro AFEARN CCC#CCCCCC 2389878 171005644 /nfs/dbraw/zinc/00/56/44/171005644.db2.gz SRRDSRCWRHKEKU-UHFFFAOYSA-N 0 0 124.227 2.980 50 30 in-vitro AFEARN Cc1ccc(C#N)c(C(F)(F)F)c1 2382299 171005651 /nfs/dbraw/zinc/00/56/51/171005651.db2.gz WCZWEODOIUKVHX-UHFFFAOYSA-N 0 0 185.148 2.886 50 30 in-vitro AFEARN N#CCCC(=O)c1ccccc1Cl 2392815 171005666 /nfs/dbraw/zinc/00/56/66/171005666.db2.gz QNUNMHMYNNNTAS-UHFFFAOYSA-N 0 0 193.633 2.826 50 30 AFEARN c1ccc(C2(c3ccccc3)CO2)cc1 2389980 171005723 /nfs/dbraw/zinc/00/57/23/171005723.db2.gz PRLJMHVNHLTQJJ-UHFFFAOYSA-N 0 0 196.249 2.960 50 30 in-vitro AFEARN N#Cc1ccccc1C(=O)C1CCC1 2514306 171005948 /nfs/dbraw/zinc/00/59/48/171005948.db2.gz QLCOLIJMDKKMBC-UHFFFAOYSA-N 0 0 185.226 2.541 50 30 AFEARN N#Cc1cccc(-c2ccco2)c1 2525626 171006008 /nfs/dbraw/zinc/00/60/08/171006008.db2.gz BUZQKXZXWYCNJK-UHFFFAOYSA-N 0 0 169.183 2.818 50 30 in-vitro AFEARN N#CCCCC[C@H]1CCCC(=O)C1 2514093 171006024 /nfs/dbraw/zinc/00/60/24/171006024.db2.gz WKWVXXPXMAYLQP-JTQLQIEISA-N 0 0 179.263 2.830 50 30 AFEARN F[C@H]1CC(F)(F)C(F)(F)C1(F)F 2518362 171006063 /nfs/dbraw/zinc/00/60/63/171006063.db2.gz IDBYQQQHBYGLEQ-REOHCLBHSA-N 0 0 196.065 2.634 50 30 in-vitro AFEARN N#CC(C#N)c1cccc2ccccc12 2512261 171006108 /nfs/dbraw/zinc/00/61/08/171006108.db2.gz JSYNLGSYUCZAGV-UHFFFAOYSA-N 0 0 192.221 2.971 50 30 AFEARN N#Cc1ccccc1C(=O)C1CCCC1 2514351 171006354 /nfs/dbraw/zinc/00/63/54/171006354.db2.gz GBEFWVXZZRTNFV-UHFFFAOYSA-N 0 0 199.253 2.931 50 30 AFEARN N#Cc1ccc([C@H]2CCCC(=O)C2)cc1 2514130 171006357 /nfs/dbraw/zinc/00/63/57/171006357.db2.gz YERDBWDYWNZYDJ-LBPRGKRZSA-N 0 0 199.253 2.785 50 30 AFEARN CC#CCCCCCCCCO 2528631 171006619 /nfs/dbraw/zinc/00/66/19/171006619.db2.gz YSDWKSIWEWYTEF-UHFFFAOYSA-N 0 0 168.280 2.733 50 30 AFEARN FC(F)=C(F)C(F)(F)C(F)F 2530851 171006649 /nfs/dbraw/zinc/00/66/49/171006649.db2.gz NUPBXTZOBYEVIR-UHFFFAOYSA-N 0 0 182.038 2.964 50 30 in-vitro AFEARN N#Cc1ccc2sccc2c1 2548358 171006679 /nfs/dbraw/zinc/00/66/79/171006679.db2.gz IPJUOWGTGHKFKN-UHFFFAOYSA-N 0 0 159.213 2.773 50 30 in-vitro AFEARN CCCCCCCCN1CCCC1=O 2545315 171006697 /nfs/dbraw/zinc/00/66/97/171006697.db2.gz WPPOGHDFAVQKLN-UHFFFAOYSA-N 0 0 197.322 2.969 50 30 AFEARN CCCCCCCCOC(=O)CC#N 2545368 171006854 /nfs/dbraw/zinc/00/68/54/171006854.db2.gz MBCTWXWDQMXVDF-UHFFFAOYSA-N 0 0 197.278 2.804 50 30 in-vitro AFEARN C=CCCCCCC[C@@H]1CO1 2539836 171006998 /nfs/dbraw/zinc/00/69/98/171006998.db2.gz FCZHJHKCOZGQJZ-SNVBAGLBSA-N 0 0 154.253 2.912 50 30 in-vitro AFEARN CC(C)(C)Sc1cccnc1C#N 2528481 171007038 /nfs/dbraw/zinc/00/70/38/171007038.db2.gz VOYCFYNBUBXWDL-UHFFFAOYSA-N 0 0 192.287 2.844 50 30 AFEARN C=C(C)OCc1ccccc1 2527968 171007067 /nfs/dbraw/zinc/00/70/67/171007067.db2.gz ZIFHFFOAEFKJJL-UHFFFAOYSA-N 0 0 148.205 2.737 50 30 in-vitro AFEARN C=C(Br)CCCC#N 2567416 171007299 /nfs/dbraw/zinc/00/72/99/171007299.db2.gz FUAOXCAUSRUFSI-UHFFFAOYSA-N 0 0 174.041 2.589 50 30 AFEARN C=C(Br)CCCCC#N 2567417 171007347 /nfs/dbraw/zinc/00/73/47/171007347.db2.gz JFGPFGXVCVBBMK-UHFFFAOYSA-N 0 0 188.068 2.979 50 30 AFEARN N#CC12CC3CC(C1)CC(C#N)(C3)C2 2559858 171007349 /nfs/dbraw/zinc/00/73/49/171007349.db2.gz IKQLLMXNIOWBHF-UHFFFAOYSA-N 0 0 186.258 2.620 50 30 AFEARN CCCCCCCC1OCCO1 2559071 171007422 /nfs/dbraw/zinc/00/74/22/171007422.db2.gz LWJBQKKNODYJEI-UHFFFAOYSA-N 0 0 172.268 2.720 50 30 AFEARN C=CCCCCCC[C@H]1CO1 2569686 171007470 /nfs/dbraw/zinc/00/74/70/171007470.db2.gz FCZHJHKCOZGQJZ-JTQLQIEISA-N 0 0 154.253 2.912 50 30 in-vitro AFEARN CC(C)(C)C(=NO)C(C)(C)C 2557077 171007569 /nfs/dbraw/zinc/00/75/69/171007569.db2.gz BJXJCAMLWINIQS-UHFFFAOYSA-N 0 0 157.257 2.909 50 30 AFEARN N#CCC(=O)c1ccc(F)c(Cl)c1 2579784 171008064 /nfs/dbraw/zinc/00/80/64/171008064.db2.gz FGUGPOXBIHLBOM-UHFFFAOYSA-N 0 0 197.596 2.575 50 30 AFEARN N#CCC(=O)c1cccc2ccccc12 2579804 171008303 /nfs/dbraw/zinc/00/83/03/171008303.db2.gz MBLQCEBCGPRVBB-UHFFFAOYSA-N 0 0 195.221 2.936 50 30 AFEARN CC(C)c1ccccc1OC[C@H]1CO1 3389633 171009201 /nfs/dbraw/zinc/00/92/01/171009201.db2.gz RTJWCOIBFLXONL-SNVBAGLBSA-N 0 0 192.258 2.588 50 30 in-vitro AFEARN N#CCCOc1ccccc1Cl 3227390 171009406 /nfs/dbraw/zinc/00/94/06/171009406.db2.gz LIGZTIPTDBFRLE-UHFFFAOYSA-N 0 0 181.622 2.632 50 30 AFEARN CC(C)c1ccccc1OC[C@@H]1CO1 3389636 171009512 /nfs/dbraw/zinc/00/95/12/171009512.db2.gz RTJWCOIBFLXONL-JTQLQIEISA-N 0 0 192.258 2.588 50 30 in-vitro AFEARN F[C@@H](CC(F)(F)F)C(F)(F)F 3593852 171009633 /nfs/dbraw/zinc/00/96/33/171009633.db2.gz KPIWBTHJFIZHLS-REOHCLBHSA-N 0 0 184.054 2.839 50 30 in-vitro AFEARN O=C1CC(=O)CC(c2cccs2)C1 3899465 171010913 /nfs/dbraw/zinc/01/09/13/171010913.db2.gz FLXYAARDDKWMSF-SSDOTTSWSA-N 0 0 194.255 2.637 50 30 AFEARN SC12CC3CC(CC(C3)C1)C2 3888598 171011031 /nfs/dbraw/zinc/01/10/31/171011031.db2.gz ADJJLNODXLXTIH-UHFFFAOYSA-N 0 0 168.305 2.885 50 30 in-vitro AFEARN O=C(/C=C/c1ccco1)c1ccco1 4039997 171011097 /nfs/dbraw/zinc/01/10/97/171011097.db2.gz CJSUJEFIWCHVLJ-AATRIKPKSA-N 0 0 188.182 2.769 50 30 biogenic AFEARN Cc1ccc(C#N)c2c1CC(C)(C)O2 4105208 171011110 /nfs/dbraw/zinc/01/11/10/171011110.db2.gz SVJIVJRWZSQOGU-UHFFFAOYSA-N 0 0 187.242 2.580 50 30 AFEARN C=C(C)[C@@H]1CC(=O)[C@@H](C)[C@H](CC#N)C1 4114346 171011342 /nfs/dbraw/zinc/01/13/42/171011342.db2.gz QQPHRURVHPZOGV-AXFHLTTASA-N 0 0 191.274 2.708 50 30 AFEARN Fc1c(Cl)cccc1CS 4244667 171011871 /nfs/dbraw/zinc/01/18/71/171011871.db2.gz SOXZOCWUQRINNR-UHFFFAOYSA-N 0 0 176.643 2.909 50 30 AFEARN Fc1cc(F)c(CS)cc1F 4244671 171011982 /nfs/dbraw/zinc/01/19/82/171011982.db2.gz QFBHRKDQSUTVIR-UHFFFAOYSA-N 0 0 178.178 2.534 50 30 AFEARN Fc1cc(Cl)ccc1CS 4244669 171012285 /nfs/dbraw/zinc/01/22/85/171012285.db2.gz OVCDKLGNZSQXES-UHFFFAOYSA-N 0 0 176.643 2.909 50 30 AFEARN N#Cc1cccc(-c2ccc(C=O)o2)c1 4313147 171013335 /nfs/dbraw/zinc/01/33/35/171013335.db2.gz WWIBKMSNYPHZIK-UHFFFAOYSA-N 0 0 197.193 2.631 50 30 AFEARN [O-]/N=C(\c1ccccc1)c1ccco1 4798566 171014005 /nfs/dbraw/zinc/01/40/05/171014005.db2.gz QVTOATOPMUKDLA-VAWYXSNFSA-N 0 0 187.198 2.506 50 30 AFEARN O=C(/C=C/c1ccc[nH]1)c1ccccc1 4823267 171014747 /nfs/dbraw/zinc/01/47/47/171014747.db2.gz IROAIBYOOAEFGE-CMDGGOBGSA-N 0 0 197.237 2.911 50 30 AFEARN C=CCCCCCCC=O 5157634 171015522 /nfs/dbraw/zinc/01/55/22/171015522.db2.gz QPOZUISHEWOWQL-UHFFFAOYSA-N 0 0 140.226 2.712 50 30 AFEARN SCCCc1ccccc1 5138975 171015710 /nfs/dbraw/zinc/01/57/10/171015710.db2.gz IUSDGVJFDZRIBR-UHFFFAOYSA-N 0 0 152.262 2.549 50 30 AFEARN CC(C)(C)C(=O)/C=C\c1ccncc1 5283875 171016028 /nfs/dbraw/zinc/01/60/28/171016028.db2.gz DBVYOBSHXGTDLT-PLNGDYQASA-N 0 0 189.258 2.710 50 30 AFEARN CC(=O)/C=C/c1ccc2c(c1)CCC2 5495241 171017122 /nfs/dbraw/zinc/01/71/22/171017122.db2.gz KDKYOMHTMRINOE-AATRIKPKSA-N 0 0 186.254 2.778 50 30 AFEARN CC(C)=C1CC[C@@H](C)CC1=O 5735752 171017938 /nfs/dbraw/zinc/01/79/38/171017938.db2.gz NZGWDASTMWDZIW-MRVPVSSYSA-N 0 0 152.237 2.712 50 30 endogenous,in-man AFEARN O=C(/C=C/c1ccco1)c1ccoc1 5770278 171018414 /nfs/dbraw/zinc/01/84/14/171018414.db2.gz LCBLGTQUYDDHNG-ONEGZZNKSA-N 0 0 188.182 2.769 50 30 AFEARN O=C(/C=C/c1ccco1)c1ccccn1 5705234 171018442 /nfs/dbraw/zinc/01/84/42/171018442.db2.gz XYESCZMPXGBLQS-VOTSOKGWSA-N 0 0 199.209 2.571 50 30 AFEARN [O-]/N=C(\Cl)c1ccccc1Cl 5945736 171019028 /nfs/dbraw/zinc/01/90/28/171019028.db2.gz OXNDXWTURCMXJF-YFHOEESVSA-N 0 0 190.029 2.715 50 30 in-vitro AFEARN N#CCCCOc1ccc(F)cc1 6649888 171020642 /nfs/dbraw/zinc/02/06/42/171020642.db2.gz VKAVNVYGDUPOOW-UHFFFAOYSA-N 0 0 179.194 2.508 50 30 in-vitro AFEARN CCCCCCCCCC(=O)NO 8237849 171021164 /nfs/dbraw/zinc/02/11/64/171021164.db2.gz QZXOLBPUAUOQFB-UHFFFAOYSA-N 0 0 187.283 2.633 50 30 in-man AFEARN N#Cc1cccc(-c2cccnc2)c1 6756499 171021579 /nfs/dbraw/zinc/02/15/79/171021579.db2.gz OUKWFZFXMLQJGL-UHFFFAOYSA-N 0 0 180.210 2.620 50 30 in-vitro AFEARN N#C[C@H](F)c1nc2ccccc2s1 9477649 171022778 /nfs/dbraw/zinc/02/27/78/171022778.db2.gz FVYBZSBOZDMFLD-LURJTMIESA-N 0 0 192.218 2.830 50 30 AFEARN C=CCCC(=O)Cc1ccccc1 36419989 171023209 /nfs/dbraw/zinc/02/32/09/171023209.db2.gz VKJUDGCJQPOBGI-UHFFFAOYSA-N 0 0 174.243 2.764 50 30 AFEARN N#C[C@@H](F)c1nc2ccccc2s1 9477648 171023293 /nfs/dbraw/zinc/02/32/93/171023293.db2.gz FVYBZSBOZDMFLD-ZCFIWIBFSA-N 0 0 192.218 2.830 50 30 AFEARN CC(C)c1ccccc1OCC#N 11834374 171023797 /nfs/dbraw/zinc/02/37/97/171023797.db2.gz ZUKFBJLBJNYALQ-UHFFFAOYSA-N 0 0 175.231 2.712 50 30 in-vitro AFEARN CC(=O)/C=C/c1ccc2ccccc2n1 12379248 171025326 /nfs/dbraw/zinc/02/53/26/171025326.db2.gz ZFAXBDTVRSPYNB-SOFGYWHQSA-N 0 0 197.237 2.837 50 30 AFEARN O=C(/C=C/c1ccco1)c1cccnc1 12417192 171025446 /nfs/dbraw/zinc/02/54/46/171025446.db2.gz HTGZMQHTNOCVLZ-AATRIKPKSA-N 0 0 199.209 2.571 50 30 AFEARN O=C(/C=C/c1ccccc1)C1CC1 12375750 171025524 /nfs/dbraw/zinc/02/55/24/171025524.db2.gz OIPDQFASJNLEME-RMKNXTFCSA-N 0 0 172.227 2.679 50 30 AFEARN CC(=O)/C=C/c1ccc(Cl)cc1 12359943 171025750 /nfs/dbraw/zinc/02/57/50/171025750.db2.gz UUKRKWJGNHNTRG-NSCUHMNNSA-N 0 0 180.634 2.942 50 30 in-vitro AFEARN CC(=O)/C=C/c1cn(C)c2ccccc12 12379249 171025774 /nfs/dbraw/zinc/02/57/74/171025774.db2.gz HCYQBFAGILCNRB-BQYQJAHWSA-N 0 0 199.253 2.781 50 30 in-vivo AFEARN CC(C)/C=C1\CCCCC1=O 12408783 171025792 /nfs/dbraw/zinc/02/57/92/171025792.db2.gz WVANVZNUDWLCTQ-VQHVLOKHSA-N 0 0 152.237 2.712 50 30 AFEARN Cc1ccc(C#N)cc1Br 12359492 171025794 /nfs/dbraw/zinc/02/57/94/171025794.db2.gz VXUMRYMTYKDWMO-UHFFFAOYSA-N 0 0 196.047 2.629 50 30 in-vitro AFEARN N#Cc1ccc(Oc2ccccn2)cc1 12370380 171025818 /nfs/dbraw/zinc/02/58/18/171025818.db2.gz ZVQAOOXNUVKQML-UHFFFAOYSA-N 0 0 196.209 2.746 50 30 in-vitro AFEARN CC(=O)/C=C/c1c[nH]c2ccccc12 12363973 171025854 /nfs/dbraw/zinc/02/58/54/171025854.db2.gz YJRJWAUDTYJBNF-VOTSOKGWSA-N 0 0 185.226 2.770 50 30 biogenic,in-vitro AFEARN C=C(C)[C@@H]1CC=C(/C=N/O)CC1 12494671 171025897 /nfs/dbraw/zinc/02/58/97/171025897.db2.gz XCOJIVIDDFTHGB-UEUZTHOGSA-N 0 0 165.236 2.749 50 30 endogenous,in-man AFEARN CC(C)(C)Sc1cc(C#N)ccn1 13281607 171026489 /nfs/dbraw/zinc/02/64/89/171026489.db2.gz PQMTYQGEOMDXFT-UHFFFAOYSA-N 0 0 192.287 2.844 50 30 in-vitro AFEARN Cc1ccc(Br)cc1C#N 12957281 171026496 /nfs/dbraw/zinc/02/64/96/171026496.db2.gz WNVUTFDOGUGEIS-UHFFFAOYSA-N 0 0 196.047 2.629 50 30 in-vitro AFEARN C=CCCCCCC[C@@H](C)O 139837663 171026567 /nfs/dbraw/zinc/02/65/67/171026567.db2.gz JBAYWUMDFPCBDF-SNVBAGLBSA-N 0 0 156.269 2.894 50 30 in-vitro AFEARN N#Cc1cccc(-c2ccccc2)n1 14982550 171028727 /nfs/dbraw/zinc/02/87/27/171028727.db2.gz BDNQAFNZYVRBAC-UHFFFAOYSA-N 0 0 180.210 2.620 50 30 AFEARN CC(C)=CC(=O)c1occc1C 15150842 171028963 /nfs/dbraw/zinc/02/89/63/171028963.db2.gz XWFVDCOWPBJQFH-UHFFFAOYSA-N 0 0 164.204 2.737 50 30 biogenic,in-vitro AFEARN N#Cc1ncccc1-c1ccccc1 14982548 171029281 /nfs/dbraw/zinc/02/92/81/171029281.db2.gz ZSNUPFREOOEHDI-UHFFFAOYSA-N 0 0 180.210 2.620 50 30 in-vitro AFEARN N#CC(Cl)(Cl)c1ccccc1 16123615 171030682 /nfs/dbraw/zinc/03/06/82/171030682.db2.gz HDTAUMIOSWQZRW-UHFFFAOYSA-N 0 0 186.041 2.841 50 30 in-vitro AFEARN CC(=O)/C=C/c1cc(Cl)ccc1O 16954451 171031532 /nfs/dbraw/zinc/03/15/32/171031532.db2.gz JJJFJYKYPLNQEB-NSCUHMNNSA-N 0 0 196.633 2.648 50 30 AFEARN O/N=C(/c1ccc(Cl)cc1)C1CC1 17322753 171031969 /nfs/dbraw/zinc/03/19/69/171031969.db2.gz ZAWYKLRZLXIEGC-ZRDIBKRKSA-N 0 0 195.649 2.928 50 30 AFEARN CCC(/C=C/C(C)=O)CC 17354240 171032221 /nfs/dbraw/zinc/03/22/21/171032221.db2.gz MTNXTOAQNAWJRM-VOTSOKGWSA-N 0 0 140.226 2.568 50 30 AFEARN CC(C)/C=C/C(=O)CC(C)C 18033018 171032809 /nfs/dbraw/zinc/03/28/09/171032809.db2.gz CZOUKEVZSCNCAE-AATRIKPKSA-N 0 0 154.253 2.814 50 30 biogenic AFEARN CC(=O)/C=C/C1CCCCC1 18045423 171032958 /nfs/dbraw/zinc/03/29/58/171032958.db2.gz PZJXLLHDHUDWFH-BQYQJAHWSA-N 0 0 152.237 2.712 50 30 AFEARN N#CCC(=O)c1ccc(Cl)cc1F 19508207 171034897 /nfs/dbraw/zinc/03/48/97/171034897.db2.gz WKLDNFFONJZRBF-UHFFFAOYSA-N 0 0 197.596 2.575 50 30 in-vitro AFEARN N#C[C@H](c1ccccc1)C1CC1 19728940 171035084 /nfs/dbraw/zinc/03/50/84/171035084.db2.gz QSPUOGZKFWRGRU-LLVKDONJSA-N 0 0 157.216 2.704 50 30 in-vitro AFEARN N#CC1(N2CCCCC2)CCCCC1 19618044 171035133 /nfs/dbraw/zinc/03/51/33/171035133.db2.gz WWSAYKJWUZJLRT-UHFFFAOYSA-N 0 0 192.306 2.699 50 30 in-man AFEARN N#C[C@@H](c1ccccc1)C1CC1 19728941 171035391 /nfs/dbraw/zinc/03/53/91/171035391.db2.gz QSPUOGZKFWRGRU-NSHDSACASA-N 0 0 157.216 2.704 50 30 in-vitro AFEARN N#Cc1ccc2ccc(C#N)cc2c1 19798652 171035796 /nfs/dbraw/zinc/03/57/96/171035796.db2.gz NNHXOKPHDUDDAK-UHFFFAOYSA-N 0 0 178.194 2.583 50 30 in-vitro AFEARN CCN(CC)[C@@H](C#N)c1ccccc1 19934051 171036463 /nfs/dbraw/zinc/03/64/63/171036463.db2.gz MNUHBMWEFILMEW-LBPRGKRZSA-N 0 0 188.274 2.593 50 30 AFEARN N#CCCC(=O)c1c[nH]c2ccccc12 37632723 171036607 /nfs/dbraw/zinc/03/66/07/171036607.db2.gz WWYPGIJZZZOZDQ-UHFFFAOYSA-N 0 0 198.225 2.654 50 30 AFEARN N#Cc1ccccc1NC1CCCC1 19921382 171036776 /nfs/dbraw/zinc/03/67/76/171036776.db2.gz HQNZERYGSHXNGF-UHFFFAOYSA-N 0 0 186.258 2.913 50 30 in-vitro AFEARN N#Cc1ccccc1NCc1ccco1 19921424 171036969 /nfs/dbraw/zinc/03/69/69/171036969.db2.gz KUDSLEWSBLTGCG-UHFFFAOYSA-N 0 0 198.225 2.763 50 30 in-vitro AFEARN CC(C)(C)Sc1ccc(C#N)cn1 19870136 171036981 /nfs/dbraw/zinc/03/69/81/171036981.db2.gz DRFBXSPWXKIADQ-UHFFFAOYSA-N 0 0 192.287 2.844 50 30 in-vitro AFEARN O=C(/C=C1/CCCO1)c1ccccc1 22010335 171042048 /nfs/dbraw/zinc/04/20/48/171042048.db2.gz KWXDKENNFMPVHL-LUAWRHEFSA-N 0 0 188.226 2.564 50 30 AFEARN N#CC1(c2ccccn2)CCCCC1 25336354 171043788 /nfs/dbraw/zinc/04/37/88/171043788.db2.gz JJBRLQGIVCSMJR-UHFFFAOYSA-N 0 0 186.258 2.807 50 30 in-vitro AFEARN S[C@H]1CCc2ccccc21 26515440 171044984 /nfs/dbraw/zinc/04/49/84/171044984.db2.gz UHWWKRHQAPAMPC-VIFPVBQESA-N 0 0 150.246 2.604 50 30 in-vitro AFEARN S[C@H]1CCCc2ccccc21 26515641 171045185 /nfs/dbraw/zinc/04/51/85/171045185.db2.gz IYLBYXJQNPUFQJ-JTQLQIEISA-N 0 0 164.273 2.994 50 30 in-vitro AFEARN N#Cc1ncccc1Oc1ccccc1 38887028 171045624 /nfs/dbraw/zinc/04/56/24/171045624.db2.gz TUYOTABFLYBHHW-UHFFFAOYSA-N 0 0 196.209 2.746 50 30 AFEARN CCSC(=NC)Nc1ccccc1 28137986 171047407 /nfs/dbraw/zinc/04/74/07/171047407.db2.gz KNXRHFDTCCGJQY-UHFFFAOYSA-N 0 0 194.303 2.647 50 30 AFEARN COc1ccccc1C1(C#N)CCC1 31773349 171049749 /nfs/dbraw/zinc/04/97/49/171049749.db2.gz NGAKDLJHLFTSEU-UHFFFAOYSA-N 0 0 187.242 2.640 50 30 in-vitro AFEARN C=CCCCCCC#N 33414747 171050323 /nfs/dbraw/zinc/05/03/23/171050323.db2.gz OXOUJUXDEZZIEF-UHFFFAOYSA-N 0 0 123.199 2.646 50 30 AFEARN N#CC(F)(F)c1ccc(Cl)cc1 32628178 171050511 /nfs/dbraw/zinc/05/05/11/171050511.db2.gz AHAMRCBTHOZEAC-UHFFFAOYSA-N 0 0 187.576 2.955 50 30 in-vitro AFEARN N#CCCC1CCCCC1 32627500 171050778 /nfs/dbraw/zinc/05/07/78/171050778.db2.gz DFCILIYDUNACSC-UHFFFAOYSA-N 0 0 137.226 2.870 50 30 in-vitro AFEARN [N-]=[N+]=Nc1nc2ccccc2[nH]1 33373847 171050856 /nfs/dbraw/zinc/05/08/56/171050856.db2.gz CFRSLTHRDZOACJ-UHFFFAOYSA-N 0 0 159.152 2.505 50 30 AFEARN N#Cc1ccc2nc(Cl)ccc2c1 34427657 171055336 /nfs/dbraw/zinc/05/53/36/171055336.db2.gz FQQBAJVDVDHSSF-UHFFFAOYSA-N 0 0 188.617 2.760 50 30 in-vitro AFEARN N#CC1(c2cccc(Cl)c2)CC1 34494113 171055359 /nfs/dbraw/zinc/05/53/59/171055359.db2.gz DHNLVTGCFXWYFU-UHFFFAOYSA-N 0 0 177.634 2.895 50 30 in-vitro AFEARN Cc1ccccc1C1(C#N)CC1 34494114 171055434 /nfs/dbraw/zinc/05/54/34/171055434.db2.gz ZBRVAKYASUGIAX-UHFFFAOYSA-N 0 0 157.216 2.550 50 30 AFEARN N#Cc1ccc2cc(C#N)ccc2c1 34484485 171055466 /nfs/dbraw/zinc/05/54/66/171055466.db2.gz ZBFVJRBOKDTSMO-UHFFFAOYSA-N 0 0 178.194 2.583 50 30 AFEARN C=CCC#Cc1ccccc1 67736674 171057169 /nfs/dbraw/zinc/05/71/69/171057169.db2.gz XFUQCDNMEJGDIV-UHFFFAOYSA-N 0 0 142.201 2.614 50 30 AFEARN N#CCCCOCCc1ccccc1 34958265 171057268 /nfs/dbraw/zinc/05/72/68/171057268.db2.gz JXEANTJARTVYBO-UHFFFAOYSA-N 0 0 189.258 2.549 50 30 in-vitro AFEARN N#CC1(c2ccc(F)cc2)CCC1 34940533 171057596 /nfs/dbraw/zinc/05/75/96/171057596.db2.gz GXRILDIAHADHNS-UHFFFAOYSA-N 0 0 175.206 2.771 50 30 in-vitro AFEARN N#Cc1ccc([C@@H]2CCCC(=O)C2)cc1 34734083 171057597 /nfs/dbraw/zinc/05/75/97/171057597.db2.gz YERDBWDYWNZYDJ-GFCCVEGCSA-N 0 0 199.253 2.785 50 30 AFEARN N#CC1(Br)CCCCC1 36372672 171061010 /nfs/dbraw/zinc/06/10/10/171061010.db2.gz DHHHEJNVYJXXCA-UHFFFAOYSA-N 0 0 188.068 2.608 50 30 in-vitro AFEARN N#Cc1ccc(Oc2cccnc2)cc1 36805099 171061731 /nfs/dbraw/zinc/06/17/31/171061731.db2.gz AIFAURQOXGQJRN-UHFFFAOYSA-N 0 0 196.209 2.746 50 30 in-vitro AFEARN O=C1C=C(Cc2ccccc2)CC1 36466524 171061806 /nfs/dbraw/zinc/06/18/06/171061806.db2.gz QTXNAXAZAHYCSE-UHFFFAOYSA-N 0 0 172.227 2.518 50 30 AFEARN Cc1ccccc1[C@@H](C#N)C(=O)C1CC1 36930506 171061974 /nfs/dbraw/zinc/06/19/74/171061974.db2.gz MEOYZPUHTXSENW-GFCCVEGCSA-N 0 0 199.253 2.581 50 30 AFEARN Cc1ccccc1[C@H](C#N)C(=O)C1CC1 36930507 171062282 /nfs/dbraw/zinc/06/22/82/171062282.db2.gz MEOYZPUHTXSENW-LBPRGKRZSA-N 0 0 199.253 2.581 50 30 AFEARN Cc1ccccc1[C@@H](C)C#N 37245475 171063196 /nfs/dbraw/zinc/06/31/96/171063196.db2.gz IVECYRYHGLZMOS-VIFPVBQESA-N 0 0 145.205 2.622 50 30 in-vitro AFEARN Cc1ccccc1[C@H](C)C#N 37245477 171063233 /nfs/dbraw/zinc/06/32/33/171063233.db2.gz IVECYRYHGLZMOS-SECBINFHSA-N 0 0 145.205 2.622 50 30 in-vitro AFEARN CCNc1ccc(C#N)c(Cl)c1 37393208 171064162 /nfs/dbraw/zinc/06/41/62/171064162.db2.gz IYQMYDLOWGUZCM-UHFFFAOYSA-N 0 0 180.638 2.643 50 30 in-vitro AFEARN Cc1ccc(Br)c(C#N)c1 37597599 171064963 /nfs/dbraw/zinc/06/49/63/171064963.db2.gz AKCXJAVATJLYQM-UHFFFAOYSA-N 0 0 196.047 2.629 50 30 in-vitro AFEARN O=C(/C=C/c1ccco1)c1ccc[nH]1 37624341 171065074 /nfs/dbraw/zinc/06/50/74/171065074.db2.gz JXGIDPRCYAENDG-AATRIKPKSA-N 0 0 187.198 2.504 50 30 AFEARN COc1ccccc1C[C@@H](C)S 37735040 171065631 /nfs/dbraw/zinc/06/56/31/171065631.db2.gz ULAATGSCZLBFOX-MRVPVSSYSA-N 0 0 182.288 2.556 50 30 AFEARN COc1ccccc1C[C@H](C)S 37735039 171065846 /nfs/dbraw/zinc/06/58/46/171065846.db2.gz ULAATGSCZLBFOX-QMMMGPOBSA-N 0 0 182.288 2.556 50 30 AFEARN CC1(C)O[C@H]1c1ccccc1 38171334 171068697 /nfs/dbraw/zinc/06/86/97/171068697.db2.gz GIMKHGWDFQQNSB-VIFPVBQESA-N 0 0 148.205 2.537 50 30 in-vitro AFEARN CC1(C)O[C@@H]1c1ccccc1 38171335 171068833 /nfs/dbraw/zinc/06/88/33/171068833.db2.gz GIMKHGWDFQQNSB-SECBINFHSA-N 0 0 148.205 2.537 50 30 in-vitro AFEARN N#CC1(c2ccccc2Cl)CC1 38482133 171069026 /nfs/dbraw/zinc/06/90/26/171069026.db2.gz QZTBYZDCUXBPLS-UHFFFAOYSA-N 0 0 177.634 2.895 50 30 in-vitro AFEARN N#Cc1ccc2nc(Cl)sc2c1 40434561 171080533 /nfs/dbraw/zinc/08/05/33/171080533.db2.gz DHBTVASVKVLZBJ-UHFFFAOYSA-N 0 0 194.646 2.821 50 30 in-vitro AFEARN N#CCCSCc1ccccc1 1577220 171213446 /nfs/dbraw/zinc/21/34/46/171213446.db2.gz UUQUDAQRNLCILI-UHFFFAOYSA-N 0 0 177.272 2.833 50 30 AFEARN N#CCC(=O)c1ccc2c(c1)CCCC2 43215025 171087464 /nfs/dbraw/zinc/08/74/64/171087464.db2.gz MMCQHIGQRVUVMS-UHFFFAOYSA-N 0 0 199.253 2.662 50 30 in-vitro AFEARN N#CCCCC[C@@H]1CCCC(=O)C1 43210755 171087587 /nfs/dbraw/zinc/08/75/87/171087587.db2.gz WKWVXXPXMAYLQP-SNVBAGLBSA-N 0 0 179.263 2.830 50 30 AFEARN N#Cc1nccc2ccc(Cl)cc12 82766635 171087628 /nfs/dbraw/zinc/08/76/28/171087628.db2.gz PKCVPDKXXMXUCN-UHFFFAOYSA-N 0 0 188.617 2.760 50 30 AFEARN N#CC1(c2cccs2)CCC1 44124806 171088878 /nfs/dbraw/zinc/08/88/78/171088878.db2.gz QVSLZWVMJNTGTH-UHFFFAOYSA-N 0 0 163.245 2.693 50 30 AFEARN N#C[C@@H](F)Sc1ccccc1 44069059 171089263 /nfs/dbraw/zinc/08/92/63/171089263.db2.gz VAMSBCYZRBSCPJ-QMMMGPOBSA-N 0 0 167.208 2.598 50 30 in-vitro AFEARN N#Cc1ccccc1NC1CCC1 44480078 171090733 /nfs/dbraw/zinc/09/07/33/171090733.db2.gz JXDOXDIPGYSKIS-UHFFFAOYSA-N 0 0 172.231 2.523 50 30 AFEARN N#Cc1ccc2cc(F)ccc2c1 44831800 171091744 /nfs/dbraw/zinc/09/17/44/171091744.db2.gz YVCTUSUDLMFLQB-UHFFFAOYSA-N 0 0 171.174 2.851 50 30 in-vitro AFEARN N#Cc1ccc2sc(Cl)nc2c1 45236089 171092491 /nfs/dbraw/zinc/09/24/91/171092491.db2.gz DGJJTJCIKQHVHT-UHFFFAOYSA-N 0 0 194.646 2.821 50 30 in-vitro AFEARN N#Cc1ncccc1-c1ccc(F)cc1 47203950 171093109 /nfs/dbraw/zinc/09/31/09/171093109.db2.gz LOZMHXYWGONKCM-UHFFFAOYSA-N 0 0 198.200 2.759 50 30 in-vitro AFEARN N#CC1(c2cc(F)cc(F)c2)CCC1 49350899 171094231 /nfs/dbraw/zinc/09/42/31/171094231.db2.gz OJGJWXQDRWERLC-UHFFFAOYSA-N 0 0 193.196 2.910 50 30 AFEARN N#Cc1ccc2nccc(Cl)c2c1 49582006 171094459 /nfs/dbraw/zinc/09/44/59/171094459.db2.gz FLRGXIDFVYOCLP-UHFFFAOYSA-N 0 0 188.617 2.760 50 30 in-vitro AFEARN N#Cc1ccc2cc(Cl)ccc2n1 62567441 171102756 /nfs/dbraw/zinc/10/27/56/171102756.db2.gz HUEJYSXRUMFXCZ-UHFFFAOYSA-N 0 0 188.617 2.760 50 30 in-vitro AFEARN N#Cc1cccc(-c2cscn2)c1 62938311 171103558 /nfs/dbraw/zinc/10/35/58/171103558.db2.gz AJQVIAOTJPFHQO-UHFFFAOYSA-N 0 0 186.239 2.682 50 30 in-vitro AFEARN F[C@@H]1CC(F)(F)C(F)(F)C1(F)F 66325881 171105224 /nfs/dbraw/zinc/10/52/24/171105224.db2.gz IDBYQQQHBYGLEQ-UWTATZPHSA-N 0 0 196.065 2.634 50 30 in-vitro AFEARN CC#CCCCCC 66377766 171105255 /nfs/dbraw/zinc/10/52/55/171105255.db2.gz QCQALVMFTWRCFI-UHFFFAOYSA-N 0 0 110.200 2.590 50 30 in-vitro AFEARN N#CCCCc1ccsc1 69766499 171106162 /nfs/dbraw/zinc/10/61/62/171106162.db2.gz OBBXIVWULHMUBX-UHFFFAOYSA-N 0 0 151.234 2.594 50 30 in-vitro AFEARN N#Cc1ccc2ccsc2c1 71261341 171107410 /nfs/dbraw/zinc/10/74/10/171107410.db2.gz GRNONARPFXAEBM-UHFFFAOYSA-N 0 0 159.213 2.773 50 30 AFEARN CO[C@@H](C#N)c1cccc(Cl)c1 71790320 171108477 /nfs/dbraw/zinc/10/84/77/171108477.db2.gz CLENLXLQGXISLV-VIFPVBQESA-N 0 0 181.622 2.551 50 30 in-vitro AFEARN N#CCC1(CC#N)CCCCC1 71773674 171108726 /nfs/dbraw/zinc/10/87/26/171108726.db2.gz SMTVFWGPOYNSPZ-UHFFFAOYSA-N 0 0 162.236 2.764 50 30 AFEARN N#CC1(c2c(F)cccc2F)CCC1 75933881 171116381 /nfs/dbraw/zinc/11/63/81/171116381.db2.gz RVWMRQGDXZRNJE-UHFFFAOYSA-N 0 0 193.196 2.910 50 30 AFEARN CC(C)(C)Sc1ccc(C#N)nc1 82164119 171121053 /nfs/dbraw/zinc/12/10/53/171121053.db2.gz RVIYTFVFXCIHMN-UHFFFAOYSA-N 0 0 192.287 2.844 50 30 in-vitro AFEARN N#Cc1ccc2ccnc(Cl)c2c1 82766579 171124922 /nfs/dbraw/zinc/12/49/22/171124922.db2.gz KFJHRPRUORFITO-UHFFFAOYSA-N 0 0 188.617 2.760 50 30 in-vitro AFEARN CCC1(C#N)CCCCC1 83775508 171131220 /nfs/dbraw/zinc/13/12/20/171131220.db2.gz MEHBOHFZFXGIQL-UHFFFAOYSA-N 0 0 137.226 2.870 50 30 in-vitro AFEARN N#CCCCc1ccccc1F 84931536 171131792 /nfs/dbraw/zinc/13/17/92/171131792.db2.gz MAGRXGJXJWRBQO-UHFFFAOYSA-N 0 0 163.195 2.672 50 30 AFEARN N#Cc1c(F)cccc1OC1CCC1 86476964 171132583 /nfs/dbraw/zinc/13/25/83/171132583.db2.gz PILWVZOZLZLPSL-UHFFFAOYSA-N 0 0 191.205 2.629 50 30 AFEARN N#CC1(c2ccncc2)CCCCC1 87613335 171133336 /nfs/dbraw/zinc/13/33/36/171133336.db2.gz NJVILSGXISBONZ-UHFFFAOYSA-N 0 0 186.258 2.807 50 30 in-vitro AFEARN Cc1ccc(C#N)c(Cl)c1C 90225663 171133677 /nfs/dbraw/zinc/13/36/77/171133677.db2.gz WWDIRBYVEKTAHG-UHFFFAOYSA-N 0 0 165.623 2.829 50 30 in-vitro AFEARN Oc1ccc(C#Cc2ccccc2)cc1 34599649 171135710 /nfs/dbraw/zinc/13/57/10/171135710.db2.gz NVUNTCDLAQYNFR-UHFFFAOYSA-N 0 0 194.233 2.792 50 30 AFEARN N#Cc1ccccc1Oc1ccccn1 95347346 171136354 /nfs/dbraw/zinc/13/63/54/171136354.db2.gz VHNNKCRDKWVTFA-UHFFFAOYSA-N 0 0 196.209 2.746 50 30 in-vitro AFEARN N#CC1(c2ccc(Cl)nc2)CCC1 95831195 171139952 /nfs/dbraw/zinc/13/99/52/171139952.db2.gz ISMOOOHNYQPYDE-UHFFFAOYSA-N 0 0 192.649 2.680 50 30 in-vitro AFEARN Cc1ccc(C#N)c(-n2cccc2)c1 95919689 171140545 /nfs/dbraw/zinc/14/05/45/171140545.db2.gz NKSQWUNDIFRDPG-UHFFFAOYSA-N 0 0 182.226 2.657 50 30 AFEARN N#CCC1CCC(F)(F)CC1 95917690 171140696 /nfs/dbraw/zinc/14/06/96/171140696.db2.gz YCPSRZKMHXVJDI-UHFFFAOYSA-N 0 0 159.179 2.726 50 30 AFEARN O/N=C(\c1ccc(Cl)cc1)C1CC1 100467612 171144927 /nfs/dbraw/zinc/14/49/27/171144927.db2.gz ZAWYKLRZLXIEGC-BENRWUELSA-N 0 0 195.649 2.928 50 30 AFEARN O=CCC(=O)c1ccc(Cl)cc1 100471828 171144945 /nfs/dbraw/zinc/14/49/45/171144945.db2.gz HUSXKTNWVOVXOI-AATRIKPKSA-N 0 0 182.606 2.594 50 30 AFEARN CC(C)C(=O)C1=C(O)CCCC1 101772302 171146059 /nfs/dbraw/zinc/14/60/59/171146059.db2.gz VIQPEEUQIGLKNQ-UHFFFAOYSA-N 0 0 168.236 2.598 50 30 AFEARN C=C(C)[C@@H](CO)CC=C(C)C 2568345 171154219 /nfs/dbraw/zinc/15/42/19/171154219.db2.gz CZVXBFUKBZRMKR-SNVBAGLBSA-N 0 0 154.253 2.527 50 30 endogenous,in-man AFEARN N#Cc1ccc2ccc(Cl)nc2c1 114718092 171155024 /nfs/dbraw/zinc/15/50/24/171155024.db2.gz KNONXCPOIPNUSV-UHFFFAOYSA-N 0 0 188.617 2.760 50 30 in-vitro AFEARN C/C=C/C#CC#C/C=C/c1ccco1 2572532 171155966 /nfs/dbraw/zinc/15/59/66/171155966.db2.gz GRBKWAXRYIITKG-QFMFQGICSA-N 0 0 182.222 2.876 50 30 biogenic,in-vitro AFEARN CCC(/C=C\C(C)=O)CC 100270803 171156371 /nfs/dbraw/zinc/15/63/71/171156371.db2.gz MTNXTOAQNAWJRM-SREVYHEPSA-N 0 0 140.226 2.568 50 30 AFEARN O=C1C=Cc2cccc3c(O)ccc1c23 3080757 171163583 /nfs/dbraw/zinc/16/35/83/171163583.db2.gz BESDIAJTHBDPFY-UHFFFAOYSA-N 0 0 196.205 2.755 50 30 AFEARN N#Cc1cccc(-c2ccncc2)c1 6756502 171163815 /nfs/dbraw/zinc/16/38/15/171163815.db2.gz OGSJPFDYGHOODD-UHFFFAOYSA-N 0 0 180.210 2.620 50 30 in-vitro AFEARN O=C(/C=C/c1ccco1)c1ccncc1 4566897 171164249 /nfs/dbraw/zinc/16/42/49/171164249.db2.gz JPFQNQVOYSQAMH-ONEGZZNKSA-N 0 0 199.209 2.571 50 30 AFEARN O=C(/C=C\c1ccco1)c1cccnc1 4566921 171164482 /nfs/dbraw/zinc/16/44/82/171164482.db2.gz HTGZMQHTNOCVLZ-WAYWQWQTSA-N 0 0 199.209 2.571 50 30 AFEARN C[Si](C)(C)C#Cc1ccccc1 169744626 171165821 /nfs/dbraw/zinc/16/58/21/171165821.db2.gz UZIXCCMXZQWTPB-UHFFFAOYSA-N 0 0 174.319 2.916 50 30 AFEARN C[Si](C)(C)C1=CCCCC1=O 169837841 171165903 /nfs/dbraw/zinc/16/59/03/171165903.db2.gz SXGCQSJRVVKTOH-UHFFFAOYSA-N 0 0 168.312 2.543 50 30 AFEARN C[Si](C)(C)C#Cc1ccc(C#N)cc1 169808365 171165992 /nfs/dbraw/zinc/16/59/92/171165992.db2.gz WWNSLIBJQBBKKG-UHFFFAOYSA-N 0 0 199.329 2.787 50 30 AFEARN C[Si](C)(C)C#Cc1cccc(O)c1 169982899 171166220 /nfs/dbraw/zinc/16/62/20/171166220.db2.gz QCYIWHFDINMVLE-UHFFFAOYSA-N 0 0 190.318 2.621 50 30 AFEARN O=C1C=C(NC2CCCCC2)CCC1 15771474 171167335 /nfs/dbraw/zinc/16/73/35/171167335.db2.gz KGZBNYVREQFDFO-UHFFFAOYSA-N 0 0 193.290 2.546 50 30 AFEARN C=C(C)[C@@H](CC=C(C)C)OC(C)=O 15119947 171167395 /nfs/dbraw/zinc/16/73/95/171167395.db2.gz CWASXXALUNZFAM-LLVKDONJSA-N 0 0 182.263 2.851 50 30 AFEARN C[Si](C)(C)C#CC1CCC1 203590254 171174108 /nfs/dbraw/zinc/17/41/08/171174108.db2.gz PEISDSNXGKACIU-UHFFFAOYSA-N 0 0 152.313 2.667 50 30 AFEARN N#CCCCCc1ccccc1 21996021 171181465 /nfs/dbraw/zinc/18/14/65/171181465.db2.gz KCCRGNPICGXCCY-UHFFFAOYSA-N 0 0 159.232 2.923 50 30 AFEARN O=C(/C=C/c1ccccc1)c1ccc[nH]1 25557700 171182858 /nfs/dbraw/zinc/18/28/58/171182858.db2.gz GLNFFMZPELBRRR-CMDGGOBGSA-N 0 0 197.237 2.911 50 30 AFEARN N#Cc1c(F)cccc1C(F)F 225391178 171183907 /nfs/dbraw/zinc/18/39/07/171183907.db2.gz WLKHYBNMZWIWGN-UHFFFAOYSA-N 0 0 171.121 2.635 50 30 in-vitro AFEARN CC#Cc1cccc(Br)c1 95933656 171186128 /nfs/dbraw/zinc/18/61/28/171186128.db2.gz DXYPQRPGSNUBFO-UHFFFAOYSA-N 0 0 195.059 2.821 50 30 AFEARN C=CC(=O)CCCCCC 2510298 171187000 /nfs/dbraw/zinc/18/70/00/171187000.db2.gz HILCQVNWWOARMT-UHFFFAOYSA-N 0 0 140.226 2.712 50 30 AFEARN N#CCC1(c2ccc(F)cc2)CC1 238924291 171187458 /nfs/dbraw/zinc/18/74/58/171187458.db2.gz RRYHACCYTAQFNJ-UHFFFAOYSA-N 0 0 175.206 2.771 50 30 AFEARN C=CCCCCC=C 1631213 171187979 /nfs/dbraw/zinc/18/79/79/171187979.db2.gz XWJBRBSPAODJER-UHFFFAOYSA-N 0 0 110.200 2.919 50 30 AFEARN CCCCCCCCCC(N)=O 1688114 171188262 /nfs/dbraw/zinc/18/82/62/171188262.db2.gz TUTWLYPCGCUWQI-UHFFFAOYSA-N 0 0 171.284 2.612 50 30 in-vitro AFEARN N#CC(C#N)c1ccc(Cl)c(F)c1 261508168 171188312 /nfs/dbraw/zinc/18/83/12/171188312.db2.gz QELUXWDGOPODKO-UHFFFAOYSA-N 0 0 194.596 2.610 50 30 AFEARN C=CCCC(=O)Nc1ccccc1 39162507 171188740 /nfs/dbraw/zinc/18/87/40/171188740.db2.gz WXEGFZIFQSDJQY-UHFFFAOYSA-N 0 0 175.231 2.591 50 30 AFEARN C#C[C@@H](O)c1ccc(C(C)(C)C)cc1 39398097 171189029 /nfs/dbraw/zinc/18/90/29/171189029.db2.gz CDKPCBWQFWORLM-GFCCVEGCSA-N 0 0 188.270 2.651 50 30 AFEARN N#CCC1C2CC=CCC1C2CC#N 44143722 171190075 /nfs/dbraw/zinc/19/00/75/171190075.db2.gz VCZWZQCTMFDTOF-UHFFFAOYSA-N 0 0 186.258 2.642 50 30 AFEARN C=C[C@@](F)(Cl)C(F)(F)Cl 71615044 171195001 /nfs/dbraw/zinc/19/50/01/171195001.db2.gz WBBGKGBZAUXPNM-VKHMYHEASA-N 0 0 178.968 2.909 50 30 in-vitro AFEARN C#Cc1cccc2c1CCCC2 62605390 171198605 /nfs/dbraw/zinc/19/86/05/171198605.db2.gz RCQZSXQFCBGPGL-UHFFFAOYSA-N 0 0 156.228 2.547 50 30 in-vitro AFEARN Cc1ccc(C#Cc2ccccc2)nc1 65731259 171199428 /nfs/dbraw/zinc/19/94/28/171199428.db2.gz HESJPHOOGDBABM-UHFFFAOYSA-N 0 0 193.249 2.790 50 30 in-vitro AFEARN C[Si](C)(C)C#Cc1ccccc1O 195963698 171200055 /nfs/dbraw/zinc/20/00/55/171200055.db2.gz JMIUUJJPWNOMBJ-UHFFFAOYSA-N 0 0 190.318 2.621 50 30 AFEARN C=C[C@@](C)(O)CCCC(C)C 5440984 171204643 /nfs/dbraw/zinc/20/46/43/171204643.db2.gz IUDWWFNDSJRYRV-SNVBAGLBSA-N 0 0 156.269 2.750 50 30 AFEARN O=C1C=C(Oc2ccccc2)CCC1 5484635 171204905 /nfs/dbraw/zinc/20/49/05/171204905.db2.gz GBSRFNJOYKWQBR-UHFFFAOYSA-N 0 0 188.226 2.702 50 30 AFEARN C=C(C)[C@@H]1CCC(C)=C1COC(C)=O 3995407 171204985 /nfs/dbraw/zinc/20/49/85/171204985.db2.gz GXKRZVBZUUGUAL-NSHDSACASA-N 0 0 194.274 2.852 50 30 AFEARN C=C(C)[C@@H]1CC=C(C)[C@H](OC(C)=O)C1 404781 171206607 /nfs/dbraw/zinc/20/66/07/171206607.db2.gz YTHRBOFHFYZBRJ-VXGBXAGGSA-N 0 0 194.274 2.851 50 30 endogenous,in-man AFEARN C=C(C)[C@@H]1CC=C(C)[C@@H](OC(C)=O)C1 404782 171206912 /nfs/dbraw/zinc/20/69/12/171206912.db2.gz YTHRBOFHFYZBRJ-NEPJUHHUSA-N 0 0 194.274 2.851 50 30 endogenous,in-man AFEARN C#Cc1cccc(OC(F)(F)F)c1 16159796 171206923 /nfs/dbraw/zinc/20/69/23/171206923.db2.gz NWBWKSOPVZODSM-UHFFFAOYSA-N 0 0 186.132 2.567 50 30 in-vitro AFEARN C#CCCCc1ccccc1 1680051 171207146 /nfs/dbraw/zinc/20/71/46/171207146.db2.gz KOSORCNALVBYBP-UHFFFAOYSA-N 0 0 144.217 2.643 50 30 in-vitro AFEARN C=C(C)[C@@H](C)CC 1699519 171207203 /nfs/dbraw/zinc/20/72/03/171207203.db2.gz LIMAEKMEXJTSNI-ZETCQYMHSA-N 0 0 98.189 2.609 50 30 in-vitro AFEARN C=CCCCCC 1699515 171207242 /nfs/dbraw/zinc/20/72/42/171207242.db2.gz ZGEGCLOFRBLKSE-UHFFFAOYSA-N 0 0 98.189 2.753 50 30 biogenic,in-vitro AFEARN C=CCCC(C)C 1699388 171207273 /nfs/dbraw/zinc/20/72/73/171207273.db2.gz JIUFYGIESXPUPL-UHFFFAOYSA-N 0 0 98.189 2.609 50 30 in-vitro AFEARN C=CCCC(=O)c1ccccc1 1600453 171207562 /nfs/dbraw/zinc/20/75/62/171207562.db2.gz KYGSYTRHCDNSGS-UHFFFAOYSA-N 0 0 160.216 2.836 50 30 AFEARN C=C[C@@](C)(O)CCC=C(C)C 1529819 171207640 /nfs/dbraw/zinc/20/76/40/171207640.db2.gz CDOSHBSSFJOMGT-SNVBAGLBSA-N 0 0 154.253 2.670 50 30 endogenous,in-man AFEARN C=CCOC(=O)CCCCCC 1577282 171207660 /nfs/dbraw/zinc/20/76/60/171207660.db2.gz SJWKGDGUQTWDRV-UHFFFAOYSA-N 0 0 170.252 2.686 50 30 endogenous,in-man AFEARN CC(C)(C)C#CC(=O)C#CC(C)(C)C 2476039 171207893 /nfs/dbraw/zinc/20/78/93/171207893.db2.gz KMTSPKJHYJTHDH-UHFFFAOYSA-N 0 0 190.286 2.655 50 30 AFEARN CCC#CCCCC 2167276 171207907 /nfs/dbraw/zinc/20/79/07/171207907.db2.gz UDEISTCPVNLKRJ-UHFFFAOYSA-N 0 0 110.200 2.590 50 30 AFEARN C=CCCCC=C 2032782 171207925 /nfs/dbraw/zinc/20/79/25/171207925.db2.gz GEAWFZNTIFJMHR-UHFFFAOYSA-N 0 0 96.173 2.529 50 30 AFEARN CCC#CC1CCCCC1 2390303 171207946 /nfs/dbraw/zinc/20/79/46/171207946.db2.gz KSPLOOKXNGXEKI-UHFFFAOYSA-N 0 0 136.238 2.980 50 30 AFEARN CC#CCCCCC#CC 2038074 171207975 /nfs/dbraw/zinc/20/79/75/171207975.db2.gz KORPQWPYEOSKGV-UHFFFAOYSA-N 0 0 134.222 2.593 50 30 in-vitro AFEARN C=C(CCO)[C@H]1CC=C(C)CC1 2162335 171207988 /nfs/dbraw/zinc/20/79/88/171207988.db2.gz KGQKYMFFMFUSOZ-NSHDSACASA-N 0 0 166.264 2.671 50 30 AFEARN CC#CC1CCCCC1 2390302 171208108 /nfs/dbraw/zinc/20/81/08/171208108.db2.gz IWDWSCMNLSLHKQ-UHFFFAOYSA-N 0 0 122.211 2.590 50 30 AFEARN C=CCOC(=O)Nc1ccc(F)cc1 2147214 171208132 /nfs/dbraw/zinc/20/81/32/171208132.db2.gz VGRPHVZJVTWLAO-UHFFFAOYSA-N 0 0 195.193 2.560 50 30 AFEARN C=CCOC(=O)Nc1ccc(C)cc1 2172143 171208160 /nfs/dbraw/zinc/20/81/60/171208160.db2.gz NTQQLKZDWVPTPU-UHFFFAOYSA-N 0 0 191.230 2.730 50 30 AFEARN C=CCCCCCC(C)=O 2037477 171208213 /nfs/dbraw/zinc/20/82/13/171208213.db2.gz OIFXLYCBBBXCIB-UHFFFAOYSA-N 0 0 140.226 2.712 50 30 endogenous,in-man AFEARN CCCC#Cc1ccccc1 2389873 171208262 /nfs/dbraw/zinc/20/82/62/171208262.db2.gz DEGIOKWPYFOHGH-UHFFFAOYSA-N 0 0 144.217 2.838 50 30 in-vitro AFEARN C=C(CCO)[C@@H]1CC=C(C)CC1 2162333 171208282 /nfs/dbraw/zinc/20/82/82/171208282.db2.gz KGQKYMFFMFUSOZ-LLVKDONJSA-N 0 0 166.264 2.671 50 30 AFEARN C#Cc1cccc2ccccc12 2389333 171208285 /nfs/dbraw/zinc/20/82/85/171208285.db2.gz MCZUXEWWARACSP-UHFFFAOYSA-N 0 0 152.196 2.821 50 30 AFEARN C#Cc1cccc(NCc2ccco2)c1 19876837 171211262 /nfs/dbraw/zinc/21/12/62/171211262.db2.gz GAFNCQVEKQSJHY-UHFFFAOYSA-N 0 0 197.237 2.873 50 30 in-vitro AFEARN CC[Si](C#CCCCO)(CC)CC 195756145 171213271 /nfs/dbraw/zinc/21/32/71/171213271.db2.gz RDNBUIIPNLWRPB-UHFFFAOYSA-N 0 0 198.382 2.810 50 30 AFEARN C[Si](C)(C)C#Cc1cccs1 169876896 171213993 /nfs/dbraw/zinc/21/39/93/171213993.db2.gz OQUBLKNISPLGJP-UHFFFAOYSA-N 0 0 180.348 2.977 50 30 AFEARN CC(C)(C)C#C[Si](C)(C)C 169840074 171214295 /nfs/dbraw/zinc/21/42/95/171214295.db2.gz GKWFJPNWRGGCSB-UHFFFAOYSA-N 0 0 154.329 2.913 50 30 AFEARN C[Si](C)(C)C#CC#C[Si](C)(C)C 169746862 171214404 /nfs/dbraw/zinc/21/44/04/171214404.db2.gz LBNVCJHJRYJVPK-UHFFFAOYSA-N 0 0 194.426 2.748 50 30 AFEARN C[Si](C)(C)C#Cc1ccoc1 169877116 171214593 /nfs/dbraw/zinc/21/45/93/171214593.db2.gz YTKPUDNQUBDSHF-UHFFFAOYSA-N 0 0 164.280 2.509 50 30 AFEARN C[Si](C)(C)C#CC1(O)CCCCC1 169804950 171214614 /nfs/dbraw/zinc/21/46/14/171214614.db2.gz LHRITDPHGURSFT-UHFFFAOYSA-N 0 0 196.366 2.562 50 30 AFEARN CCCCCCCC#N 1686986 171214767 /nfs/dbraw/zinc/21/47/67/171214767.db2.gz YSIMAPNUZAVQER-UHFFFAOYSA-N 0 0 125.215 2.870 50 30 in-vitro AFEARN C=CCCCCCCCO 2569623 171214798 /nfs/dbraw/zinc/21/47/98/171214798.db2.gz FKGFCVJJLGSFSB-UHFFFAOYSA-N 0 0 142.242 2.505 50 30 in-vitro AFEARN N#CC1(c2cccc(F)c2)CCC1 34938914 171216474 /nfs/dbraw/zinc/21/64/74/171216474.db2.gz GHKFTXRURFRWJR-UHFFFAOYSA-N 0 0 175.206 2.771 50 30 AFEARN Cc1ccccc1CSCC#N 47820229 171218454 /nfs/dbraw/zinc/21/84/54/171218454.db2.gz HNTVLNYFNCSUJQ-UHFFFAOYSA-N 0 0 177.272 2.752 50 30 AFEARN C=CCCCCCCCCC(=O)NO 3985292 171220802 /nfs/dbraw/zinc/22/08/02/171220802.db2.gz ZUEKXFUSXSASAS-UHFFFAOYSA-N 0 0 199.294 2.799 50 30 biogenic AFEARN CC(C)/C=C/C(=O)c1ccoc1 5358286 171221869 /nfs/dbraw/zinc/22/18/69/171221869.db2.gz XEYCZVQIOJGCNL-ONEGZZNKSA-N 0 0 164.204 2.675 50 30 endogenous,in-man AFEARN N#CCC1(c2ccccc2)CC1 217064914 344400392 /nfs/dbraw/zinc/40/03/92/344400392.db2.gz ZDCGDVYPXDJWKA-UHFFFAOYSA-N 0 0 157.216 2.632 50 30 in-vitro AFEARN C=CCCCCCCC(=O)OC 32223285 190610572 /nfs/dbraw/zinc/61/05/72/190610572.db2.gz PWAJIGUTWKGVLP-UHFFFAOYSA-N 0 0 170.252 2.686 50 30 AFEARN CC#CCCCCCC 100011431 190611311 /nfs/dbraw/zinc/61/13/11/190611311.db2.gz LXKRETAGISZJAD-UHFFFAOYSA-N 0 0 124.227 2.980 50 30 AFEARN C[C@H]1C[C@@H](C)C[C@H](C#N)C1 238853346 344823656 /nfs/dbraw/zinc/82/36/56/344823656.db2.gz JEZCNMKKLFSZFR-BRPSZJMVSA-N 0 0 137.226 2.582 50 30 in-vitro AFEARN CCCNC(=S)Nc1ccccc1 5421739 207350710 /nfs/dbraw/zinc/35/07/10/207350710.db2.gz HZPCVTKJHKWEDX-UHFFFAOYSA-N 0 0 194.303 2.794 50 30 in-vitro AFEARN Cc1ccccc1[C@@H](C)S 26515456 207351906 /nfs/dbraw/zinc/35/19/06/207351906.db2.gz GIQYCMVTPJBEMK-MRVPVSSYSA-N 0 0 152.262 2.986 50 30 AFEARN Cc1ccccc1[C@H](C)S 26515458 207352019 /nfs/dbraw/zinc/35/20/19/207352019.db2.gz GIQYCMVTPJBEMK-QMMMGPOBSA-N 0 0 152.262 2.986 50 30 AFEARN N#C[C@H](F)Sc1ccccc1 44069063 207352313 /nfs/dbraw/zinc/35/23/13/207352313.db2.gz VAMSBCYZRBSCPJ-MRVPVSSYSA-N 0 0 167.208 2.598 50 30 in-vitro AFEARN CC(C)=CCC[C@H](C)CC=O 1532245 351287243 /nfs/dbraw/zinc/28/72/43/351287243.db2.gz NEHNMFOYXAPHSD-JTQLQIEISA-N 0 0 154.253 2.958 50 30 endogenous,in-man AFEARN c1cc(C2CC2)cc([C@@H]2CO2)c1 87013587 229143750 /nfs/dbraw/zinc/14/37/50/229143750.db2.gz HWNZISHQPBUCHJ-NSHDSACASA-N 0 0 160.216 2.635 50 30 AFEARN c1cc(C2CC2)cc([C@H]2CO2)c1 87013590 229143978 /nfs/dbraw/zinc/14/39/78/229143978.db2.gz HWNZISHQPBUCHJ-LLVKDONJSA-N 0 0 160.216 2.635 50 30 AFEARN N#CCCCc1ccccc1 1577056 325595460 /nfs/dbraw/zinc/59/54/60/325595460.db2.gz ICMVGKQFVMTRLB-UHFFFAOYSA-N 0 0 145.205 2.533 50 30 AFEARN C#CCCCCCO[C@H]1CCCCO1 32229721 325598839 /nfs/dbraw/zinc/59/88/39/325598839.db2.gz WLPJTJJRPMDXJX-GFCCVEGCSA-N 0 0 196.290 2.723 50 30 AFEARN C=C(CCO)CSc1ccccc1 45072207 325602922 /nfs/dbraw/zinc/60/29/22/325602922.db2.gz XIBBMJGJQLOULI-UHFFFAOYSA-N 0 0 194.299 2.717 50 30 AFEARN C=C[C@@H](C)C[C@H](C)/C=C\C(=O)OCC 71786761 325606196 /nfs/dbraw/zinc/60/61/96/325606196.db2.gz SKVHAMZYLIILOO-YTHBOFTNSA-N 0 0 196.290 2.954 50 30 AFEARN C=CCCC(=O)OCc1ccccc1 95911227 325612904 /nfs/dbraw/zinc/61/29/04/325612904.db2.gz XHZWDEGVEUATPY-UHFFFAOYSA-N 0 0 190.242 2.696 50 30 in-vitro AFEARN C[Si](C)(C)C1(CC#N)CC1 169828807 325626472 /nfs/dbraw/zinc/62/64/72/325626472.db2.gz UWULTWKJXCMKJF-UHFFFAOYSA-N 0 0 153.301 2.772 50 30 AFEARN N#CC1(c2ccc(C=O)cc2)CC=CC1 238689460 325633429 /nfs/dbraw/zinc/63/34/29/325633429.db2.gz CMHZXVLCZZQNJC-UHFFFAOYSA-N 0 0 197.237 2.610 50 30 AFEARN Cc1c(C#N)oc2ccccc12 35261 342924417 /nfs/dbraw/zinc/92/44/17/342924417.db2.gz SMTGAKOXIJJOIU-UHFFFAOYSA-N 0 0 157.172 2.613 50 30 AFEARN Cc1[nH]c(=S)c(C#N)c(C)c1C 50419 342925075 /nfs/dbraw/zinc/92/50/75/342925075.db2.gz PLYXVRVYCQKRHS-UHFFFAOYSA-N 0 0 178.260 2.541 50 30 in-vitro AFEARN Cc1[nH]c2ccccc2c1C(=O)CC#N 90262 342926533 /nfs/dbraw/zinc/92/65/33/342926533.db2.gz WUECABRAWUKURJ-UHFFFAOYSA-N 0 0 198.225 2.573 50 30 in-vitro AFEARN N#Cc1ccc(Oc2ccccc2)nc1 110256 342926801 /nfs/dbraw/zinc/92/68/01/342926801.db2.gz FBFTWRLLJHLPNJ-UHFFFAOYSA-N 0 0 196.209 2.746 50 30 in-vitro AFEARN CCn1cc(C#N)c2ccccc21 107578 342926829 /nfs/dbraw/zinc/92/68/29/342926829.db2.gz CSYGELDKHGSKMU-UHFFFAOYSA-N 0 0 170.215 2.533 50 30 in-vitro AFEARN Cc1[nH]c2ccccc2c1CC#N 135259 342927769 /nfs/dbraw/zinc/92/77/69/342927769.db2.gz BBQKWCPGVNOHCK-UHFFFAOYSA-N 0 0 170.215 2.542 50 30 in-vitro AFEARN O=C1CC(=O)CC(c2ccccc2)C1 142579 342928313 /nfs/dbraw/zinc/92/83/13/342928313.db2.gz ZFVDSCASCRHXCP-SNVBAGLBSA-N 0 0 188.226 2.575 50 30 in-vitro AFEARN N#Cc1c(F)cccc1C(F)(F)F 155278 342929018 /nfs/dbraw/zinc/92/90/18/342929018.db2.gz OGQYJDHTHFAPRN-UHFFFAOYSA-N 0 0 189.111 2.716 50 30 in-vitro AFEARN N#Cc1ccccc1C(F)(F)F 157054 342929425 /nfs/dbraw/zinc/92/94/25/342929425.db2.gz SOZGHDCEWOLLHV-UHFFFAOYSA-N 0 0 171.121 2.577 50 30 in-vitro AFEARN CC(=O)/C=C/c1ccccc1Cl 161122 342930107 /nfs/dbraw/zinc/93/01/07/342930107.db2.gz FHDSETHROOWFCQ-VOTSOKGWSA-N 0 0 180.634 2.942 50 30 in-vitro AFEARN Cc1c(Cl)cccc1C#N 167183 342930812 /nfs/dbraw/zinc/93/08/12/342930812.db2.gz FKFZTNLSUJCIMG-UHFFFAOYSA-N 0 0 151.596 2.520 50 30 in-vitro AFEARN N#CC1(c2ccccc2)CCC(=O)CC1 207096 342931443 /nfs/dbraw/zinc/93/14/43/342931443.db2.gz GKXOABVSZWCJJK-UHFFFAOYSA-N 0 0 199.253 2.591 50 30 in-vitro AFEARN N#CC1(c2ccc(N)cc2)CCCC1 246418 342932080 /nfs/dbraw/zinc/93/20/80/342932080.db2.gz GIBAIULVBOBDED-UHFFFAOYSA-N 0 0 186.258 2.604 50 30 AFEARN Cc1ccccc1-c1cc(C#N)on1 376545 342935252 /nfs/dbraw/zinc/93/52/52/342935252.db2.gz AQNHBRMUQKRTNW-UHFFFAOYSA-N 0 0 184.198 2.522 50 30 AFEARN N#C[C@@H](c1ccccc1)c1ccccn1 394671 342937514 /nfs/dbraw/zinc/93/75/14/342937514.db2.gz CAXNYFPECZCGFK-LBPRGKRZSA-N 0 0 194.237 2.737 50 30 in-vitro AFEARN N#CC1(c2ccc(Cl)cc2)CC1 394731 342937529 /nfs/dbraw/zinc/93/75/29/342937529.db2.gz BVWSEHMDAKSWQW-UHFFFAOYSA-N 0 0 177.634 2.895 50 30 in-vitro AFEARN Cc1cccc(C)c1NC(=S)C#N 398675 342937771 /nfs/dbraw/zinc/93/77/71/342937771.db2.gz FVIWBDPRBBNAJR-UHFFFAOYSA-N 0 0 190.271 2.566 50 30 AFEARN C[C@H](C#N)CSc1ccccc1 396241 342937839 /nfs/dbraw/zinc/93/78/39/342937839.db2.gz UTJFJARVAOHQLA-SECBINFHSA-N 0 0 177.272 2.938 50 30 AFEARN Cc1cccc(NC(=S)C#N)c1C 398676 342937856 /nfs/dbraw/zinc/93/78/56/342937856.db2.gz SCZTXWNFTJWCSA-UHFFFAOYSA-N 0 0 190.271 2.566 50 30 AFEARN Cc1ccc(-c2cc(CC#N)on2)cc1 481567 342939520 /nfs/dbraw/zinc/93/95/20/342939520.db2.gz LRFIWXOXDMRQPF-UHFFFAOYSA-N 0 0 198.225 2.716 50 30 AFEARN Cc1ccc(-c2cc(C#N)on2)cc1 508149 342940360 /nfs/dbraw/zinc/94/03/60/342940360.db2.gz RFMUZPJKGGKYAE-UHFFFAOYSA-N 0 0 184.198 2.522 50 30 AFEARN N#Cc1cccc(-c2ccc(N)cc2)c1 731156 342941077 /nfs/dbraw/zinc/94/10/77/342941077.db2.gz CYKMHHNPZOCBKT-UHFFFAOYSA-N 0 0 194.237 2.807 50 30 in-vitro AFEARN N#Cc1cccc(-c2ccc(O)cc2)c1 731160 342941194 /nfs/dbraw/zinc/94/11/94/342941194.db2.gz DTNKYIRPORWHHR-UHFFFAOYSA-N 0 0 195.221 2.931 50 30 AFEARN N#Cc1cccc(-c2cccc(O)c2)c1 731161 342941255 /nfs/dbraw/zinc/94/12/55/342941255.db2.gz IYDCWWPOHIRIQG-UHFFFAOYSA-N 0 0 195.221 2.931 50 30 AFEARN Cc1nc(C#N)c(Nc2ccccc2)o1 820611 342941601 /nfs/dbraw/zinc/94/16/01/342941601.db2.gz ZXJVWQPGJKPHCB-UHFFFAOYSA-N 0 0 199.213 2.598 50 30 AFEARN O=C1C=C(c2ccccc2)CCC1 967227 342942347 /nfs/dbraw/zinc/94/23/47/342942347.db2.gz DIELDZAPFMXAHA-UHFFFAOYSA-N 0 0 172.227 2.823 50 30 in-vitro AFEARN Cc1cc(C)c(CC#N)c(C)c1 1081501 342943594 /nfs/dbraw/zinc/94/35/94/342943594.db2.gz SDKQOGSGNPGPRN-UHFFFAOYSA-N 0 0 159.232 2.678 50 30 in-vitro AFEARN Cc1ccc(C)n1-c1ccccc1C#N 1404106 342944837 /nfs/dbraw/zinc/94/48/37/342944837.db2.gz PYDJICPAQOXUAA-UHFFFAOYSA-N 0 0 196.253 2.966 50 30 AFEARN CC(=O)/C=C/c1cc(F)ccc1F 1394936 342944964 /nfs/dbraw/zinc/94/49/64/342944964.db2.gz FSJFTIKWMINGNS-NSCUHMNNSA-N 0 0 182.169 2.567 50 30 AFEARN Cc1cccnc1-c1ccc(C#N)cc1 1437376 342945367 /nfs/dbraw/zinc/94/53/67/342945367.db2.gz DDFOWQFULUIHMT-UHFFFAOYSA-N 0 0 194.237 2.929 50 30 AFEARN CCCCCCCC=O 1529222 342946553 /nfs/dbraw/zinc/94/65/53/342946553.db2.gz NUJGJRNETVAIRJ-UHFFFAOYSA-N 0 0 128.215 2.546 50 30 endogenous,in-man AFEARN CCCC[C@H](CC)COC[C@@H]1CO1 1556925 342947075 /nfs/dbraw/zinc/94/70/75/342947075.db2.gz BBBUAWSVILPJLL-WDEREUQCSA-N 0 0 186.295 2.618 50 30 AFEARN CCCCC1=C(C)CCC1=O 1597256 342950299 /nfs/dbraw/zinc/95/02/99/342950299.db2.gz SHRWKGXPNYYGGO-UHFFFAOYSA-N 0 0 152.237 2.856 50 30 in-vitro AFEARN CCCCCCCCOC=O 1597281 342950424 /nfs/dbraw/zinc/95/04/24/342950424.db2.gz AVBRYQRTMPHARE-UHFFFAOYSA-N 0 0 158.241 2.520 50 30 endogenous,in-man AFEARN N#Cc1ccc2ccccc2c1C#N 1603369 342951578 /nfs/dbraw/zinc/95/15/78/342951578.db2.gz ZNPWYAMBOPRTHW-UHFFFAOYSA-N 0 0 178.194 2.583 50 30 in-vitro AFEARN Cc1cc(C)cc(NCCC#N)c1 1606051 342951672 /nfs/dbraw/zinc/95/16/72/342951672.db2.gz OQRDRTJKHFRBQU-UHFFFAOYSA-N 0 0 174.247 2.629 50 30 in-vitro AFEARN CC(=O)/C=C/c1ccc(C)cc1 1624887 342952635 /nfs/dbraw/zinc/95/26/35/342952635.db2.gz USXMUOFSQBSHGN-VMPITWQZSA-N 0 0 160.216 2.597 50 30 AFEARN CC(C)C(=O)/C=C/c1ccccc1 1633193 342953402 /nfs/dbraw/zinc/95/34/02/342953402.db2.gz CAXIQKXPSQYDIR-CMDGGOBGSA-N 0 0 174.243 2.925 50 30 biogenic,in-vitro AFEARN CCC(=O)/C=C/c1ccccc1 1639878 342953900 /nfs/dbraw/zinc/95/39/00/342953900.db2.gz LVGUHATVVHIJET-CMDGGOBGSA-N 0 0 160.216 2.679 50 30 AFEARN CCCCCCCC(C)=O 1653216 342954515 /nfs/dbraw/zinc/95/45/15/342954515.db2.gz VKCYHJWLYTUGCC-UHFFFAOYSA-N 0 0 142.242 2.936 50 30 endogenous,in-man AFEARN CCCCCC/C=C/C(=O)OC 1707857 342961022 /nfs/dbraw/zinc/96/10/22/342961022.db2.gz ZWNPUELCBZVMDA-CMDGGOBGSA-N 0 0 170.252 2.686 50 30 AFEARN CC(C)c1ccc(CC=O)cc1 1850827 342965104 /nfs/dbraw/zinc/96/51/04/342965104.db2.gz FSKGFRBHGXIDSA-UHFFFAOYSA-N 0 0 162.232 2.551 50 30 endogenous,in-man AFEARN CCCC/C=C1/CCCC1=O 1867705 342965654 /nfs/dbraw/zinc/96/56/54/342965654.db2.gz YZKUNNFZLUCEET-TWGQIWQCSA-N 0 0 152.237 2.856 50 30 AFEARN Cc1ccc(C2(C#N)CC2)cc1 1873122 342965691 /nfs/dbraw/zinc/96/56/91/342965691.db2.gz NMDIWHQRZLXXNV-UHFFFAOYSA-N 0 0 157.216 2.550 50 30 AFEARN CC(C)c1ccc(C#N)cc1 2019441 342966911 /nfs/dbraw/zinc/96/69/11/342966911.db2.gz YFDJCWXBKWRDPW-UHFFFAOYSA-N 0 0 145.205 2.682 50 30 AFEARN CCCCCCC[C@H](C)O 2031610 342967479 /nfs/dbraw/zinc/96/74/79/342967479.db2.gz NGDNVOAEIVQRFH-VIFPVBQESA-N 0 0 144.258 2.728 50 30 endogenous,in-man AFEARN CCCCCCCF 2031512 342967487 /nfs/dbraw/zinc/96/74/87/342967487.db2.gz BITLXSQYFZTQGC-UHFFFAOYSA-N 0 0 118.195 2.926 50 30 AFEARN C[C@H](CC=O)CC(C)(C)C 2037267 342968250 /nfs/dbraw/zinc/96/82/50/342968250.db2.gz WTPYRCJDOZVZON-MRVPVSSYSA-N 0 0 142.242 2.648 50 30 endogenous,in-man AFEARN CC(C)[C@@H](C#N)c1ccccc1 2042085 342968867 /nfs/dbraw/zinc/96/88/67/342968867.db2.gz IAZOLAFPWWQXGU-LLVKDONJSA-N 0 0 159.232 2.950 50 30 in-vitro AFEARN C[C@@]12CCCCC1=CC(=O)CC2 2045629 342969265 /nfs/dbraw/zinc/96/92/65/342969265.db2.gz OHERZLWVBJCXOF-NSHDSACASA-N 0 0 164.248 2.856 50 30 AFEARN C[C@H](C=O)CC1CCCCC1 2046155 342969448 /nfs/dbraw/zinc/96/94/48/342969448.db2.gz NYFQSZVPADHYTD-VIFPVBQESA-N 0 0 154.253 2.792 50 30 in-vitro AFEARN CCCCCC1=CCCC1=O 2077861 342969506 /nfs/dbraw/zinc/96/95/06/342969506.db2.gz ILHZVKAXFCDFMT-UHFFFAOYSA-N 0 0 152.237 2.856 50 30 AFEARN CCCCCCCCNC(=O)C1CC1 2061718 342969539 /nfs/dbraw/zinc/96/95/39/342969539.db2.gz AXCIKJFKCQYDDE-UHFFFAOYSA-N 0 0 197.322 2.873 50 30 AFEARN CCCC[C@@H](CC)COC(=O)CC#N 2046660 342969776 /nfs/dbraw/zinc/96/97/76/342969776.db2.gz ZNYBQVBNSXLZNI-SNVBAGLBSA-N 0 0 197.278 2.660 50 30 AFEARN CC[C@H](O)CCC#Cc1ccccc1 2166075 342970450 /nfs/dbraw/zinc/97/04/50/342970450.db2.gz IEGUXGAGXFFGIQ-ZDUSSCGKSA-N 0 0 188.270 2.589 50 30 AFEARN Cc1ccc(SCC#N)cc1 2168449 342970519 /nfs/dbraw/zinc/97/05/19/342970519.db2.gz IDNIFCMGOQTKGB-UHFFFAOYSA-N 0 0 163.245 2.611 50 30 AFEARN Cc1ccc(Cl)c(C#N)c1 2507888 342972854 /nfs/dbraw/zinc/97/28/54/342972854.db2.gz ZTIPZBJOLLKLTB-UHFFFAOYSA-N 0 0 151.596 2.520 50 30 in-vitro AFEARN Cc1cc(Cl)ccc1C#N 2507891 342972907 /nfs/dbraw/zinc/97/29/07/342972907.db2.gz ZZAJFWXXFZTTLH-UHFFFAOYSA-N 0 0 151.596 2.520 50 30 in-vitro AFEARN Cc1ccc(Cl)cc1C#N 2507890 342973022 /nfs/dbraw/zinc/97/30/22/342973022.db2.gz HFBZPKYQUFLCEL-UHFFFAOYSA-N 0 0 151.596 2.520 50 30 AFEARN CCCCCCC[N+](C)(C)[O-] 2516961 342973797 /nfs/dbraw/zinc/97/37/97/342973797.db2.gz SOVWKKYLBJMOPM-UHFFFAOYSA-N 0 0 159.273 2.531 50 30 AFEARN Cc1cc(C)c(CC#N)cc1C 2528209 342974527 /nfs/dbraw/zinc/97/45/27/342974527.db2.gz MSZOPWWSWGLPST-UHFFFAOYSA-N 0 0 159.232 2.678 50 30 in-vitro AFEARN Cc1cc(C)c(C)c(CC#N)c1C 2528057 342974564 /nfs/dbraw/zinc/97/45/64/342974564.db2.gz RGNMZRMZCWNPPU-UHFFFAOYSA-N 0 0 173.259 2.986 50 30 in-vitro AFEARN CCCCCC[C@@H](C)OC(=O)CC#N 2560253 342977001 /nfs/dbraw/zinc/97/70/01/342977001.db2.gz UHQCFCZBVFECRZ-SNVBAGLBSA-N 0 0 197.278 2.802 50 30 in-vitro AFEARN CCCCOc1ccc(CC#N)cc1 2564139 342977319 /nfs/dbraw/zinc/97/73/19/342977319.db2.gz SKTHXBXIQFAXPC-UHFFFAOYSA-N 0 0 189.258 2.932 50 30 in-vitro AFEARN CCCCCC[C@@H](C#N)C(=O)OCC 2578860 342978437 /nfs/dbraw/zinc/97/84/37/342978437.db2.gz FYITURBQKNVCNJ-JTQLQIEISA-N 0 0 197.278 2.660 50 30 AFEARN Cc1cccc(C#Cc2ccccc2)n1 2581406 342978733 /nfs/dbraw/zinc/97/87/33/342978733.db2.gz NEWKHUASLBMWRE-UHFFFAOYSA-N 0 0 193.249 2.790 50 30 in-vivo AFEARN CCCCCC#CCCC(=O)OC 3091489 342980615 /nfs/dbraw/zinc/98/06/15/342980615.db2.gz VSUMMYQMNCUIRR-UHFFFAOYSA-N 0 0 182.263 2.523 50 30 AFEARN CC1=C(C)[C@@]2(C)C(C)(C)[C@@]2(C)C1=O 3122133 342980659 /nfs/dbraw/zinc/98/06/59/342980659.db2.gz SONHFFYISNVFJL-NWDGAFQWSA-N 0 0 178.275 2.958 50 30 AFEARN CC(C)c1ccc(OCC#N)cc1 3122413 342980715 /nfs/dbraw/zinc/98/07/15/342980715.db2.gz DRSXSFPUJHXTFC-UHFFFAOYSA-N 0 0 175.231 2.712 50 30 in-vitro AFEARN CC1=C(C)[C@]2(C)C(C)(C)[C@]2(C)C1=O 3122134 342980745 /nfs/dbraw/zinc/98/07/45/342980745.db2.gz SONHFFYISNVFJL-NEPJUHHUSA-N 0 0 178.275 2.958 50 30 AFEARN CCCCC=C=CC(=O)CC 3122112 342980831 /nfs/dbraw/zinc/98/08/31/342980831.db2.gz HQTBFCVXQBMDSW-UHFFFAOYSA-N 0 0 152.237 2.549 50 30 AFEARN CC[C@](C)(C#N)c1ccccc1 3137097 342981079 /nfs/dbraw/zinc/98/10/79/342981079.db2.gz ZYTRZWKPNXMMAD-LLVKDONJSA-N 0 0 159.232 2.878 50 30 AFEARN Cc1ccc(C(C)C)c(OCC=O)c1 3125060 342981092 /nfs/dbraw/zinc/98/10/92/342981092.db2.gz QFPAJDPRWQLRAD-UHFFFAOYSA-N 0 0 192.258 2.696 50 30 AFEARN CC[C@@](C)(C#N)c1ccccc1 3137096 342981195 /nfs/dbraw/zinc/98/11/95/342981195.db2.gz ZYTRZWKPNXMMAD-NSHDSACASA-N 0 0 159.232 2.878 50 30 AFEARN Cc1ccc(NCCC#N)cc1Cl 3276871 342981936 /nfs/dbraw/zinc/98/19/36/342981936.db2.gz UBLDYMOCUQFPBC-UHFFFAOYSA-N 0 0 194.665 2.974 50 30 in-vitro AFEARN Cc1ccc(C)c(NCCC#N)c1 3300898 342982490 /nfs/dbraw/zinc/98/24/90/342982490.db2.gz PNMWBFBRYBSXJY-UHFFFAOYSA-N 0 0 174.247 2.629 50 30 AFEARN Cc1cc2ncn(CCC#N)c2cc1C 3881192 342985725 /nfs/dbraw/zinc/98/57/25/342985725.db2.gz YZXFHPGDTAZHOM-UHFFFAOYSA-N 0 0 199.257 2.567 50 30 in-vitro AFEARN Cc1cccc(NCCC#N)c1C 3886735 342986019 /nfs/dbraw/zinc/98/60/19/342986019.db2.gz XUIZSHFDUYDHSY-UHFFFAOYSA-N 0 0 174.247 2.629 50 30 in-vitro AFEARN CC1=C(C)C[C@@H](C=O)[C@@H](C)C1 4027417 342987033 /nfs/dbraw/zinc/98/70/33/342987033.db2.gz BJCRWNCKQBPGHU-UWVGGRQHSA-N 0 0 152.237 2.568 50 30 biogenic AFEARN Cc1cccc(-n2cccc2)c1C#N 4054815 342987191 /nfs/dbraw/zinc/98/71/91/342987191.db2.gz AETXVNCCZNCMLB-UHFFFAOYSA-N 0 0 182.226 2.657 50 30 AFEARN Cc1cc(C#N)ccc1Br 4218223 342988371 /nfs/dbraw/zinc/98/83/71/342988371.db2.gz SKXUZFJOLNNWIG-UHFFFAOYSA-N 0 0 196.047 2.629 50 30 in-vitro AFEARN CCc1oc2ccccc2c1/C=N/O 4218435 342988906 /nfs/dbraw/zinc/98/89/06/342988906.db2.gz BUKQODPEAREPPX-KPKJPENVSA-N 0 0 189.214 2.803 50 30 in-vitro AFEARN CCc1oc2ccccc2c1C#N 4218502 342988998 /nfs/dbraw/zinc/98/89/98/342988998.db2.gz JUFZEKMBCHUDJC-UHFFFAOYSA-N 0 0 171.199 2.867 50 30 in-vitro AFEARN C[C@]12CCCCC1=CC(=O)CC2 4261970 342989731 /nfs/dbraw/zinc/98/97/31/342989731.db2.gz OHERZLWVBJCXOF-LLVKDONJSA-N 0 0 164.248 2.856 50 30 AFEARN Cc1cc(OCC#N)cc(C)c1Cl 4394470 342991521 /nfs/dbraw/zinc/99/15/21/342991521.db2.gz BCBMYACILGOGRW-UHFFFAOYSA-N 0 0 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N#CC1(c2ccccc2F)CCC1 49671848 351548800 /nfs/dbraw/zinc/54/88/00/351548800.db2.gz NZABHBZCJSJJAF-UHFFFAOYSA-N 0 0 175.206 2.771 50 30 in-vitro AFEARN Oc1ccccc1/C=N/C1CCCC1 51315031 351556866 /nfs/dbraw/zinc/55/68/66/351556866.db2.gz DGWQRKLVVLASKY-UKTHLTGXSA-N 0 0 189.258 2.754 50 30 AFEARN C#CCOc1ccc(CCC)cc1 53278350 351570287 /nfs/dbraw/zinc/57/02/87/351570287.db2.gz REGMBNVLCUXCOR-UHFFFAOYSA-N 0 0 174.243 2.651 50 30 AFEARN CC[C@@H](C)c1nc2cc(C#N)ccc2[nH]1 67880268 351594362 /nfs/dbraw/zinc/59/43/62/351594362.db2.gz IEMIGWPHOCREDN-MRVPVSSYSA-N 0 0 199.257 2.948 50 30 AFEARN C[C@@H]1CC[C@@]23C(=O)C=C[C@]2(C)CC[C@@H]13 71786205 351613950 /nfs/dbraw/zinc/61/39/50/351613950.db2.gz LGSLWJIRMBQROG-RSLMWUCJSA-N 0 0 190.286 2.958 50 30 AFEARN CCO[C@@H](C#N)c1ccc(C)cc1 72301828 351618462 /nfs/dbraw/zinc/61/84/62/351618462.db2.gz FZBNYJJMJBXXCK-NSHDSACASA-N 0 0 175.231 2.596 50 30 in-vitro AFEARN CCO[C@H](C#N)c1ccc(C)cc1 72301829 351618844 /nfs/dbraw/zinc/61/88/44/351618844.db2.gz 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in-vitro AFEARN CO[C@H](C#N)c1ccccc1Cl 78903798 351628253 /nfs/dbraw/zinc/62/82/53/351628253.db2.gz XCZZVTNTIRSPFT-SECBINFHSA-N 0 0 181.622 2.551 50 30 in-vitro AFEARN CO[C@@H](C#N)c1ccccc1Cl 78903795 351628413 /nfs/dbraw/zinc/62/84/13/351628413.db2.gz XCZZVTNTIRSPFT-VIFPVBQESA-N 0 0 181.622 2.551 50 30 in-vitro AFEARN CC(C)CC1(C#N)CCC1 82164577 351635204 /nfs/dbraw/zinc/63/52/04/351635204.db2.gz YWKNHGLDWRFJDR-UHFFFAOYSA-N 0 0 137.226 2.726 50 30 in-vitro AFEARN CC(C)COc1ccc(F)cc1C#N 82522824 351639017 /nfs/dbraw/zinc/63/90/17/351639017.db2.gz HWBANYPULSZIEV-UHFFFAOYSA-N 0 0 193.221 2.732 50 30 AFEARN CC(C)COc1ccc(C#N)c(F)c1 82644263 351640148 /nfs/dbraw/zinc/64/01/48/351640148.db2.gz VSDJIFXYRQLGJY-UHFFFAOYSA-N 0 0 193.221 2.732 50 30 AFEARN C[C@@H]1CC(C#N)C[C@@H](C)C1 82830607 351642316 /nfs/dbraw/zinc/64/23/16/351642316.db2.gz JEZCNMKKLFSZFR-YUMQZZPRSA-N 0 0 137.226 2.582 50 30 in-vitro AFEARN O=C[C@H]1CCC[C@@H](C(F)(F)F)C1 84325003 351649343 /nfs/dbraw/zinc/64/93/43/351649343.db2.gz CRBMZTUNGPEXLG-NKWVEPMBSA-N 0 0 180.169 2.554 50 30 in-vitro AFEARN O=C[C@@H]1CCC[C@H](C(F)(F)F)C1 84325007 351649476 /nfs/dbraw/zinc/64/94/76/351649476.db2.gz CRBMZTUNGPEXLG-RQJHMYQMSA-N 0 0 180.169 2.554 50 30 in-vitro AFEARN O=C[C@@H]1CCC[C@@H](C(F)(F)F)C1 84325005 351649565 /nfs/dbraw/zinc/64/95/65/351649565.db2.gz CRBMZTUNGPEXLG-RNFRBKRXSA-N 0 0 180.169 2.554 50 30 in-vitro AFEARN CC(C)C1CCC(C=O)CC1 84324968 351650005 /nfs/dbraw/zinc/65/00/05/351650005.db2.gz GLBRWLVEZQRTKY-UHFFFAOYSA-N 0 0 154.253 2.648 50 30 AFEARN CCC[C@@H](C#N)C(=O)c1ccsc1 86314329 351654779 /nfs/dbraw/zinc/65/47/79/351654779.db2.gz RBKAHDVCLGWJML-QMMMGPOBSA-N 0 0 193.271 2.871 50 30 AFEARN CC[C@@H](C)/N=C/c1ccccc1OC 95704720 351672107 /nfs/dbraw/zinc/67/21/07/351672107.db2.gz WNIMEIHDWXWXAK-QQMDNXKGSA-N 0 0 191.274 2.913 50 30 AFEARN Oc1ccc(/C=N/c2ccccn2)cc1 100005173 351686367 /nfs/dbraw/zinc/68/63/67/351686367.db2.gz KZYKNPLZPSHIHM-NTEUORMPSA-N 0 0 198.225 2.538 50 30 AFEARN O=C1CC(=O)CC(c2ccccc2)C1 100013157 351686833 /nfs/dbraw/zinc/68/68/33/351686833.db2.gz ZFVDSCASCRHXCP-JTQLQIEISA-N 0 0 188.226 2.575 50 30 in-vitro AFEARN C[C@@H]1CC[C@]23C(=O)C=C[C@]2(C)CC[C@@H]13 101141244 351704575 /nfs/dbraw/zinc/70/45/75/351704575.db2.gz LGSLWJIRMBQROG-URBCHYCLSA-N 0 0 190.286 2.958 50 30 AFEARN CC(C)/C(=N\O)c1ccccc1 101922439 351706346 /nfs/dbraw/zinc/70/63/46/351706346.db2.gz XGGRPWHGTGIDPM-ZHACJKMWSA-N 0 0 163.220 2.521 50 30 AFEARN CC12CCC(C=O)(CC1)CC2 138305081 351742826 /nfs/dbraw/zinc/74/28/26/351742826.db2.gz IHYQSRJPQZRTHM-UHFFFAOYSA-N 0 0 152.237 2.546 50 30 in-vitro AFEARN Cc1cc(C#C[Si](C)(C)C)ccn1 197020810 351777396 /nfs/dbraw/zinc/77/73/96/351777396.db2.gz DDJQNRANZOQFJU-UHFFFAOYSA-N 0 0 189.334 2.619 50 30 AFEARN CC(C)(C)c1ccc(C=NO)cc1 252370151 351837827 /nfs/dbraw/zinc/83/78/27/351837827.db2.gz WVWXUAUBKHCCSV-UHFFFAOYSA-N 0 0 177.247 2.792 50 30 AFEARN C=C1[C@H]2C=C[C@@H]3C(=C)[C@@H]4C=C[C@H]1[C@H]4[C@@H]23 253591266 351846598 /nfs/dbraw/zinc/84/65/98/351846598.db2.gz PNYMXTCUMGDHQQ-IZMFDJJNSA-N 0 0 182.266 2.963 50 30 AFEARN C=C1[C@H]2C=C[C@H]3C(=C)[C@H]4C=C[C@@H]1[C@@H]4[C@H]23 253591271 351846648 /nfs/dbraw/zinc/84/66/48/351846648.db2.gz PNYMXTCUMGDHQQ-XUYNTYLMSA-N 0 0 182.266 2.963 50 30 AFEARN C=C1[C@H]2C=C[C@H]3C(=C)[C@@H]4C=C[C@@H]1[C@@H]4[C@H]23 253591270 351846650 /nfs/dbraw/zinc/84/66/50/351846650.db2.gz PNYMXTCUMGDHQQ-QQKNPXLJSA-N 0 0 182.266 2.963 50 30 AFEARN ON=C1CCc2ccccc2[C@@H]2C[C@H]12 257345461 351849339 /nfs/dbraw/zinc/84/93/39/351849339.db2.gz LZBDAMONDZSCJD-QWRGUYRKSA-N 0 0 187.242 2.567 50 30 AFEARN CC(C)COc1ccc(C#N)cc1 19434383 371626870 /nfs/dbraw/zinc/62/68/70/371626870.db2.gz QWMUMFXFUCDJJI-UHFFFAOYSA-N 0 0 175.231 2.593 50 30 in-vitro AFEARN C[C@@H](OCCC#N)c1ccccc1 19430379 371626945 /nfs/dbraw/zinc/62/69/45/371626945.db2.gz QYJCIHIXJNJCAT-SNVBAGLBSA-N 0 0 175.231 2.678 50 30 AFEARN CC(C)COc1ccc(CC#N)cc1 19432392 371627092 /nfs/dbraw/zinc/62/70/92/371627092.db2.gz AEMJDGAGZUOOMB-UHFFFAOYSA-N 0 0 189.258 2.787 50 30 AFEARN C#CCCCCCO[C@@H]1CCCCO1 32229719 371630919 /nfs/dbraw/zinc/63/09/19/371630919.db2.gz WLPJTJJRPMDXJX-LBPRGKRZSA-N 0 0 196.290 2.723 50 30 AFEARN CCSc1cccc(C#N)c1 75545851 371649064 /nfs/dbraw/zinc/64/90/64/371649064.db2.gz ABRLDTZKGXSRMJ-UHFFFAOYSA-N 0 0 163.245 2.670 50 30 in-vitro AFEARN CC(C)=CC#C[Si](C)(C)C 169828647 371687857 /nfs/dbraw/zinc/68/78/57/371687857.db2.gz PZIXIUDEUHTLLV-UHFFFAOYSA-N 0 0 152.313 2.833 50 30 AFEARN Cc1cc(CC#N)c(F)cc1Cl 238469683 371729253 /nfs/dbraw/zinc/72/92/53/371729253.db2.gz BAVSNVUPMJZAHC-UHFFFAOYSA-N 0 0 183.613 2.854 50 30 AFEARN CC1(C)[C@H]2CC[C@]1(C)C(=NO)C2 245283783 371734488 /nfs/dbraw/zinc/73/44/88/371734488.db2.gz OVFDEGGJFJECAT-OIBJUYFYSA-N 0 0 167.252 2.663 50 30 AFEARN CCc1ccc(OCCC#N)cc1 1804634 375285544 /nfs/dbraw/zinc/28/55/44/375285544.db2.gz YXYLMZUZDBGICV-UHFFFAOYSA-N 0 0 175.231 2.541 50 30 in-vitro AFEARN c1ccc(N=C2CCCC2)nc1 3885701 375287593 /nfs/dbraw/zinc/28/75/93/375287593.db2.gz PSHJVIOZMIRCOP-UHFFFAOYSA-N 0 0 160.220 2.728 50 30 AFEARN CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/O)C2 100011483 375388705 /nfs/dbraw/zinc/38/87/05/375388705.db2.gz OVFDEGGJFJECAT-RZIOALPKSA-N 0 0 167.252 2.663 50 30 AFEARN C=C(C)[C@@H]1CC=C(C)/C(=N/O)C1 100061201 375389798 /nfs/dbraw/zinc/38/97/98/375389798.db2.gz JOAADLZWSUDMHZ-HNLKAFMCSA-N 0 0 165.236 2.749 50 30 AFEARN C#CC(C)(C)OCc1ccccc1 196116454 375402678 /nfs/dbraw/zinc/40/26/78/375402678.db2.gz NFOVZBGHTJXSHF-UHFFFAOYSA-N 0 0 174.243 2.615 50 30 AFEARN C#CC1(Cc2ccccc2)CC1 585669937 375557685 /nfs/dbraw/zinc/55/76/85/375557685.db2.gz ACUCJUJNYUQEIV-UHFFFAOYSA-N 0 0 156.228 2.643 50 30 AFEARN CCOc1ccc(/C(CC)=N/O)cc1 100011037 409441060 /nfs/dbraw/zinc/44/10/60/409441060.db2.gz QTKPGQSCJWTLEU-VAWYXSNFSA-N 0 0 193.246 2.674 50 30 AFEARN COc1ccc2c(c1)[C@H](S)CC2 86244701 573334226 /nfs/dbraw/zinc/33/42/26/573334226.db2.gz OZRXAVCYCZRMKI-SNVBAGLBSA-N 0 0 180.272 2.612 50 30 AFEARN COc1ccc2c(c1)[C@@H](S)CC2 86244702 573334653 /nfs/dbraw/zinc/33/46/53/573334653.db2.gz OZRXAVCYCZRMKI-JTQLQIEISA-N 0 0 180.272 2.612 50 30 AFEARN N#Cc1ccc2ncc(Cl)cc2c1 78204318 573796168 /nfs/dbraw/zinc/79/61/68/573796168.db2.gz SIBFLEXPJNDLSZ-UHFFFAOYSA-N 0 0 188.617 2.760 50 30 AFEARN CCCC#CCCCC 2579224 517549273 /nfs/dbraw/zinc/54/92/73/517549273.db2.gz RAYTXPDVKZFUEI-UHFFFAOYSA-N 0 0 124.227 2.980 50 30 in-vitro AFEARN N#CC(=O)c1cccc2ccccc12 100009079 518196248 /nfs/dbraw/zinc/19/62/48/518196248.db2.gz RITADAJGEQPFIR-UHFFFAOYSA-N 0 0 181.194 2.546 50 30 in-vitro AFEARN C#Cc1ccc(N2CCCCC2)cc1 2513052 518359123 /nfs/dbraw/zinc/35/91/23/518359123.db2.gz HSVTWKBBVMEXGW-UHFFFAOYSA-N 0 0 185.270 2.658 50 30 AFEARN C#Cc1c(OC)ccc2ccccc12 90628050 518359752 /nfs/dbraw/zinc/35/97/52/518359752.db2.gz MVXMSHPNQSBXFO-UHFFFAOYSA-N 0 0 182.222 2.830 50 30 AFEARN C=C(C)C(=O)Nc1c(C)cccc1C 1649075 518587403 /nfs/dbraw/zinc/58/74/03/518587403.db2.gz WPXNHSRXGYBXNL-UHFFFAOYSA-N 0 0 189.258 2.818 50 30 AFEARN C=CCCCCCCCCO 1680237 518699697 /nfs/dbraw/zinc/69/96/97/518699697.db2.gz QGFSQVPRCWJZQK-UHFFFAOYSA-N 0 0 156.269 2.895 50 30 in-man AFEARN CC(C)=CC(=O)c1ccc(F)cc1 117873098 519402232 /nfs/dbraw/zinc/40/22/32/519402232.db2.gz FFMUQNCYEDRADF-UHFFFAOYSA-N 0 0 178.206 2.975 50 30 in-vitro AFEARN CC(C)C(C)(C#N)C(C)C 2524291 519533691 /nfs/dbraw/zinc/53/36/91/519533691.db2.gz XSQHUYDRSDBCHN-UHFFFAOYSA-N 0 0 139.242 2.828 50 30 in-vitro AFEARN CCCCCCC[C@@H](F)[N+](=O)[O-] 306145763 520065282 /nfs/dbraw/zinc/06/52/82/520065282.db2.gz PLDCNDDTGWJOMB-QMMMGPOBSA-N 0 0 177.219 2.919 50 30 AFEARN CCCCCCC[C@H](F)[N+](=O)[O-] 306145762 520068900 /nfs/dbraw/zinc/06/89/00/520068900.db2.gz PLDCNDDTGWJOMB-MRVPVSSYSA-N 0 0 177.219 2.919 50 30 AFEARN CC[C@H]1CCCC[C@@H]1C#N 82657723 523031313 /nfs/dbraw/zinc/03/13/13/523031313.db2.gz HEIKYFRQSGQYMF-DTWKUNHWSA-N 0 0 137.226 2.726 50 30 AFEARN CC[C@H]1CCCC[C@H]1C#N 82657725 523050146 /nfs/dbraw/zinc/05/01/46/523050146.db2.gz HEIKYFRQSGQYMF-IUCAKERBSA-N 0 0 137.226 2.726 50 30 AFEARN CC[C@@H]1CCCC[C@@H]1C#N 82657722 523181173 /nfs/dbraw/zinc/18/11/73/523181173.db2.gz HEIKYFRQSGQYMF-RKDXNWHRSA-N 0 0 137.226 2.726 50 30 AFEARN CC[C@@H]1CCCC[C@H]1C#N 82657724 523209010 /nfs/dbraw/zinc/20/90/10/523209010.db2.gz HEIKYFRQSGQYMF-BDAKNGLRSA-N 0 0 137.226 2.726 50 30 AFEARN C#CCNc1cccc2ccccc12 49135922 630195829 /nfs/dbraw/zinc/19/58/29/630195829.db2.gz FXKHLKIXEAWBFQ-UHFFFAOYSA-N 0 0 181.238 2.885 50 30 AFEARN CC(=NO)c1oc2ccccc2c1C 254813885 630830125 /nfs/dbraw/zinc/83/01/25/630830125.db2.gz LYXPVBXCEATBBO-UHFFFAOYSA-N 0 0 189.214 2.939 50 30 AFEARN CC1=C(C#N)C(=O)C(c2ccccc2)N1 34319985 630866560 /nfs/dbraw/zinc/86/65/60/630866560.db2.gz LPSUTRJDXJQHJK-UHFFFAOYSA-N 0 0 198.225 2.567 50 30 AFEARN CCO/C=C/C(=O)c1cccc(C)c1 203468852 631004070 /nfs/dbraw/zinc/00/40/70/631004070.db2.gz GONYCYZOVAQUEU-BQYQJAHWSA-N 0 0 190.242 2.728 50 30 AFEARN Cc1cc(C(F)(F)F)ccc1C#N 88189893 1224181632 /nfs/dbraw/zinc/18/16/32/1224181632.db2.gz RGABUAQUWGBFSG-UHFFFAOYSA-N 0 0 185.148 2.886 50 30 in-vitro AFEARN Cc1ccc(C(=O)CC#N)cc1Cl 63021850 526033480 /nfs/dbraw/zinc/03/34/80/526033480.db2.gz JMRZQWPHDJRLSX-UHFFFAOYSA-N 0 0 193.633 2.745 50 30 AFEARN Cc1cc(C#N)ccc1Cl 15446234 526192729 /nfs/dbraw/zinc/19/27/29/526192729.db2.gz SQISNVXBYZWWBC-UHFFFAOYSA-N 0 0 151.596 2.520 50 30 in-vitro AFEARN N#CCCCc1c(F)cccc1F 84931540 526447015 /nfs/dbraw/zinc/44/70/15/526447015.db2.gz ZGYOXFFRLYVGFO-UHFFFAOYSA-N 0 0 181.185 2.811 50 30 AFEARN N#Cc1ccc(Oc2ccccc2)cn1 59961066 526678791 /nfs/dbraw/zinc/67/87/91/526678791.db2.gz UQLUIDMQSVTQBW-UHFFFAOYSA-N 0 0 196.209 2.746 50 30 AFEARN N#Cc1cn(C(F)F)c2ccccc12 84859857 526773033 /nfs/dbraw/zinc/77/30/33/526773033.db2.gz QOEWZISIMSQZQV-UHFFFAOYSA-N 0 0 192.168 2.908 50 30 AFEARN O=C1C=CC=CC1=CNc1ccccc1 103684230 526959890 /nfs/dbraw/zinc/95/98/90/526959890.db2.gz GVHXCXKLYZOBKS-KHPPLWFESA-N 0 0 197.237 2.678 50 30 AFEARN C=CCCCCCC(=O)OCC 2567420 527113914 /nfs/dbraw/zinc/11/39/14/527113914.db2.gz DWMKJZMYLQUIDA-UHFFFAOYSA-N 0 0 170.252 2.686 50 30 in-vitro,metabolite AFEARN C#Cc1ccccc1C(F)(F)F 2565808 527458882 /nfs/dbraw/zinc/45/88/82/527458882.db2.gz OOZKONVIIMFOKW-UHFFFAOYSA-N 0 0 170.133 2.687 50 30 in-vitro AFEARN C#Cc1ccccc1OC(F)(F)F 2513053 527465775 /nfs/dbraw/zinc/46/57/75/527465775.db2.gz QWFMOKRCLHCPSJ-UHFFFAOYSA-N 0 0 186.132 2.567 50 30 in-vitro AFEARN CCCC#CC#CCCC 2579219 527877856 /nfs/dbraw/zinc/87/78/56/527877856.db2.gz LIWZSNTUMSGWTF-UHFFFAOYSA-N 0 0 134.222 2.593 50 30 in-vitro AFEARN CCCCN=Nc1ccccc1 4404160 528980068 /nfs/dbraw/zinc/98/00/68/528980068.db2.gz TVUBYAHAPNBNKY-PKNBQFBNSA-N 0 0 162.236 2.884 50 30 AFEARN