smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCCC[C@H](C)O 38233790 533043223 /nfs/dbraw/zinc/04/32/23/533043223.db2.gz UUVYQHRAOICJTA-ZETCQYMHSA-N 0 0 112.172 1.171 50 30 in-vitro ADEARN CNc1ccc(N)cc1C#N 20135049 533064596 /nfs/dbraw/zinc/06/45/96/533064596.db2.gz PKQSNPPWBULKKQ-UHFFFAOYSA-N 0 0 147.181 1.182 50 30 ADEARN C=CCn1cc(F)ccc1=O 71516331 534464189 /nfs/dbraw/zinc/46/41/89/534464189.db2.gz MKEOJRMIBVBKHZ-UHFFFAOYSA-N 0 0 153.156 1.173 50 30 ADEARN CC1(C)Cc2c(oc(N)c2C#N)CO1 86011 537775674 /nfs/dbraw/zinc/77/56/74/537775674.db2.gz IFHUJFUEPZUXRQ-UHFFFAOYSA-N 0 0 192.218 1.585 50 30 ADEARN Cc1nc([N+](=O)[O-])c(SCC#N)[nH]1 15906919 537777925 /nfs/dbraw/zinc/77/79/25/537777925.db2.gz VZSGONQDUWUESD-UHFFFAOYSA-N 0 0 198.207 1.242 50 30 ADEARN C[C@@H]1C[C@H]1C(=O)N[C@@](C)(C#N)C1CC1 32859912 537786824 /nfs/dbraw/zinc/78/68/24/537786824.db2.gz AIBVAWABOVEHGE-ZOFUNIGCSA-N 0 0 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CCC[C@@]1(C)O[C@H]1C(=O)OCC 84324785 537909675 /nfs/dbraw/zinc/90/96/75/537909675.db2.gz IQCBCFAJTOQKBE-IONNQARKSA-N 0 0 172.224 1.507 50 30 ADEARN CCOC(=O)[C@H]1O[C@]1(CC)C(C)C 84324496 537910093 /nfs/dbraw/zinc/91/00/93/537910093.db2.gz BJQUIMORMAIKAU-PSASIEDQSA-N 0 0 186.251 1.753 50 30 ADEARN CC[C@@]1(C(C)C)O[C@@H]1C(=O)OC 84324376 537910099 /nfs/dbraw/zinc/91/00/99/537910099.db2.gz MEIMZNNNRFZQOT-APPZFPTMSA-N 0 0 172.224 1.363 50 30 ADEARN CCOC(=O)[C@@H]1O[C@]1(C)[C@@H](C)CC 84324742 537910107 /nfs/dbraw/zinc/91/01/07/537910107.db2.gz QSBDOKXNUREEBI-OYNCUSHFSA-N 0 0 186.251 1.753 50 30 ADEARN CCOC(=O)[C@@H]1O[C@]1(C)C(C)(C)C 84324412 537910247 /nfs/dbraw/zinc/91/02/47/537910247.db2.gz ILXOSJGNGUMRTP-XVKPBYJWSA-N 0 0 186.251 1.753 50 30 ADEARN CC[C@]1(C(C)C)O[C@H]1C(=O)OC 84324373 537910362 /nfs/dbraw/zinc/91/03/62/537910362.db2.gz MEIMZNNNRFZQOT-IONNQARKSA-N 0 0 172.224 1.363 50 30 ADEARN CCC[C@@]1(C)O[C@@H]1C(=O)OCC 84324789 537910482 /nfs/dbraw/zinc/91/04/82/537910482.db2.gz 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/nfs/dbraw/zinc/73/36/55/573733655.db2.gz RLQNJSGRXONSHV-UHFFFAOYSA-N 0 0 139.179 1.112 50 30 ADEARN CC(C)Nc1ccc(C#N)nc1 122441822 573746930 /nfs/dbraw/zinc/74/69/30/573746930.db2.gz NGEBXIZMRNKTIV-UHFFFAOYSA-N 0 0 161.208 1.774 50 30 ADEARN O=CC(=CO)c1cccc(F)c1 101704916 573881596 /nfs/dbraw/zinc/88/15/96/573881596.db2.gz UEGJLVIVIDWGSB-UHFFFAOYSA-N 0 0 166.151 1.307 50 30 ADEARN CC(=O)[C@H](C#N)c1ccncc1 84427393 573889288 /nfs/dbraw/zinc/88/92/88/573889288.db2.gz PSTSWVHFTIEIAB-VIFPVBQESA-N 0 0 160.176 1.278 50 30 ADEARN CC(=O)[C@@H](C#N)c1ccncc1 84427392 573891752 /nfs/dbraw/zinc/89/17/52/573891752.db2.gz PSTSWVHFTIEIAB-SECBINFHSA-N 0 0 160.176 1.278 50 30 ADEARN C=CC(=O)CC1CC1 87580922 573952976 /nfs/dbraw/zinc/95/29/76/573952976.db2.gz HQLSVZFENKJQEZ-UHFFFAOYSA-N 0 0 110.156 1.542 50 30 ADEARN C1CC([C@@H]2CO2)C1 87586245 573960130 /nfs/dbraw/zinc/96/01/30/573960130.db2.gz UGWKSYJARSZSBD-LURJTMIESA-N 0 0 98.145 1.185 50 30 ADEARN COc1cc(C#N)c(C)cc1O 258463667 573981359 /nfs/dbraw/zinc/98/13/59/573981359.db2.gz HJKBKQJTEMLZMZ-UHFFFAOYSA-N 0 0 163.176 1.581 50 30 ADEARN C#Cc1ccnc(NCC)c1 209775600 574006142 /nfs/dbraw/zinc/00/61/42/574006142.db2.gz DRHVDNPSKXXDMM-UHFFFAOYSA-N 0 0 146.193 1.495 50 30 ADEARN C=CCn1nc(C)c(C)cc1=O 585383739 574021267 /nfs/dbraw/zinc/02/12/67/574021267.db2.gz DKXPUCWOOGIEPY-UHFFFAOYSA-N 0 0 164.208 1.046 50 30 ADEARN CC1=CC(=O)CC(C)(C)C1=O 3881445 574412124 /nfs/dbraw/zinc/41/21/24/574412124.db2.gz AYJXHIDNNLJQDT-UHFFFAOYSA-N 0 0 152.193 1.501 50 30 endogenous,in-man ADEARN C=C[C@]1(C)CC[C@@H](C(C)(C)O)O1 391154 574411004 /nfs/dbraw/zinc/41/10/04/574411004.db2.gz BRHDDEIRQPDPMG-WCBMZHEXSA-N 0 0 170.252 1.881 50 30 endogenous,in-man ADEARN C=C[C@]1(C)CC[C@H](C(C)(C)O)O1 391156 574411019 /nfs/dbraw/zinc/41/10/19/574411019.db2.gz BRHDDEIRQPDPMG-PSASIEDQSA-N 0 0 170.252 1.881 50 30 endogenous,in-man ADEARN C=C[C@@]1(C)CC[C@@H](C(C)(C)O)O1 391155 574411030 /nfs/dbraw/zinc/41/10/30/574411030.db2.gz BRHDDEIRQPDPMG-WPRPVWTQSA-N 0 0 170.252 1.881 50 30 endogenous,in-man ADEARN CCC[C@@H](C)C=O 1681318 574411420 /nfs/dbraw/zinc/41/14/20/574411420.db2.gz FTZILAQGHINQQR-ZCFIWIBFSA-N 0 0 100.161 1.622 50 30 endogenous,in-man ADEARN C=CC(=O)CC 1574309 574411211 /nfs/dbraw/zinc/41/12/11/574411211.db2.gz JLIDVCMBCGBIEY-UHFFFAOYSA-N 0 0 84.118 1.152 50 30 endogenous,in-man ADEARN C=C[C@H](O)CCC 1575584 574411240 /nfs/dbraw/zinc/41/12/40/574411240.db2.gz BVOSSZSHBZQJOI-LURJTMIESA-N 0 0 100.161 1.333 50 30 endogenous,in-man ADEARN C=C(C)CCC(C)=O 1583750 574411270 /nfs/dbraw/zinc/41/12/70/574411270.db2.gz VBCIOOKAKHGVMI-UHFFFAOYSA-N 0 0 112.172 1.932 50 30 endogenous,in-man ADEARN C=CCOC(=O)COc1ccccc1 1600957 574411322 /nfs/dbraw/zinc/41/13/22/574411322.db2.gz VUFZVGQUAVDKMC-UHFFFAOYSA-N 0 0 192.214 1.795 50 30 endogenous,in-man ADEARN CCCCCCCO 1666984 574411375 /nfs/dbraw/zinc/41/13/75/574411375.db2.gz BBMCTIGTTCKYKF-UHFFFAOYSA-N 0 0 116.204 1.949 50 30 endogenous,in-man ADEARN C[C@@H](C=O)c1ccccc1 1680784 574411414 /nfs/dbraw/zinc/41/14/14/574411414.db2.gz IQVAERDLDAZARL-QMMMGPOBSA-N 0 0 134.178 1.989 50 30 endogenous,in-man ADEARN C=CC[C@H](C)C(=O)OCC 1850413 574411569 /nfs/dbraw/zinc/41/15/69/574411569.db2.gz BDBGKYIBDXAVMX-ZETCQYMHSA-N 0 0 142.198 1.762 50 30 endogenous,in-man ADEARN C=CC[C@@H](C)C(=O)OCC 1850414 574411573 /nfs/dbraw/zinc/41/15/73/574411573.db2.gz BDBGKYIBDXAVMX-SSDOTTSWSA-N 0 0 142.198 1.762 50 30 endogenous,in-man ADEARN Cc1ccc(CC=O)cc1 1851033 574411654 /nfs/dbraw/zinc/41/16/54/574411654.db2.gz CIXAYNMKFFQEFU-UHFFFAOYSA-N 0 0 134.178 1.736 50 30 endogenous,in-man ADEARN C=C[C@]1(C)CC[C@H](O)C(C)(C)O1 2007585 574411662 /nfs/dbraw/zinc/41/16/62/574411662.db2.gz BCTBAGTXFYWYMW-WCBMZHEXSA-N 0 0 170.252 1.881 50 30 endogenous,in-man ADEARN C=C[C@@]1(C)CC[C@@H](O)C(C)(C)O1 2007587 574411665 /nfs/dbraw/zinc/41/16/65/574411665.db2.gz BCTBAGTXFYWYMW-SCZZXKLOSA-N 0 0 170.252 1.881 50 30 endogenous,in-man ADEARN C=C[C@]1(C)CC[C@@H](O)C(C)(C)O1 2007589 574411673 /nfs/dbraw/zinc/41/16/73/574411673.db2.gz BCTBAGTXFYWYMW-PSASIEDQSA-N 0 0 170.252 1.881 50 30 endogenous,in-man ADEARN C=C[C@@]1(C)CC[C@H](O)C(C)(C)O1 2007583 574411678 /nfs/dbraw/zinc/41/16/78/574411678.db2.gz BCTBAGTXFYWYMW-WPRPVWTQSA-N 0 0 170.252 1.881 50 30 endogenous,in-man ADEARN CCC[C@H](C)C=O 2015539 574411695 /nfs/dbraw/zinc/41/16/95/574411695.db2.gz FTZILAQGHINQQR-LURJTMIESA-N 0 0 100.161 1.622 50 30 endogenous,in-man ADEARN CC1=CC(=O)CC1 2035915 574411717 /nfs/dbraw/zinc/41/17/17/574411717.db2.gz CHCCBPDEADMNCI-UHFFFAOYSA-N 0 0 96.129 1.296 50 30 endogenous,in-man ADEARN C=C[C@@H](O)CCC 2037591 574411724 /nfs/dbraw/zinc/41/17/24/574411724.db2.gz BVOSSZSHBZQJOI-ZCFIWIBFSA-N 0 0 100.161 1.333 50 30 endogenous,in-man ADEARN CCC/C=C/C(C)=O 2039894 574411785 /nfs/dbraw/zinc/41/17/85/574411785.db2.gz JHHZQADGLDKIPM-AATRIKPKSA-N 0 0 112.172 1.932 50 30 endogenous,in-man ADEARN C[C@H](C=O)c1ccccc1 2041189 574411806 /nfs/dbraw/zinc/41/18/06/574411806.db2.gz IQVAERDLDAZARL-MRVPVSSYSA-N 0 0 134.178 1.989 50 30 endogenous,in-man ADEARN SCCCS 3860693 574412044 /nfs/dbraw/zinc/41/20/44/574412044.db2.gz ZJLMKPKYJBQJNH-UHFFFAOYSA-N 0 0 108.231 1.236 50 30 endogenous,in-man ADEARN C[C@H](S)[C@@H](C)S 4501350 574412296 /nfs/dbraw/zinc/41/22/96/574412296.db2.gz TWWSEEHCVDRRRI-ZXZARUISSA-N 0 0 122.258 1.623 50 30 endogenous,in-man ADEARN C[C@@H](S)[C@@H](C)S 4501351 574412301 /nfs/dbraw/zinc/41/23/01/574412301.db2.gz TWWSEEHCVDRRRI-QWWZWVQMSA-N 0 0 122.258 1.623 50 30 endogenous,in-man ADEARN C[C@H](S)[C@H](C)S 4501352 574412313 /nfs/dbraw/zinc/41/23/13/574412313.db2.gz TWWSEEHCVDRRRI-IMJSIDKUSA-N 0 0 122.258 1.623 50 30 endogenous,in-man ADEARN C=C[C@@]1(C)CC[C@H](C(C)(C)O)O1 4521640 574412318 /nfs/dbraw/zinc/41/23/18/574412318.db2.gz BRHDDEIRQPDPMG-SCZZXKLOSA-N 0 0 170.252 1.881 50 30 endogenous,in-man ADEARN C[C@H](S)CS 4706612 574412352 /nfs/dbraw/zinc/41/23/52/574412352.db2.gz YGKHJWTVMIMEPQ-VKHMYHEASA-N 0 0 108.231 1.235 50 30 endogenous,in-man ADEARN CC(C)CS 5008005 574412380 /nfs/dbraw/zinc/41/23/80/574412380.db2.gz BDFAOUQQXJIZDG-UHFFFAOYSA-N 0 0 90.191 1.572 50 30 endogenous,in-man ADEARN CC/C=C\CCC=O 6661796 574412743 /nfs/dbraw/zinc/41/27/43/574412743.db2.gz VVGOCOMZRGWHPI-ARJAWSKDSA-N 0 0 112.172 1.932 50 30 endogenous,in-man ADEARN CC/C=C\CC=O 12153803 574412996 /nfs/dbraw/zinc/41/29/96/574412996.db2.gz GXANMBISFKBPEX-ARJAWSKDSA-N 0 0 98.145 1.542 50 30 endogenous,in-man ADEARN C[C@@H](S)CS 17327670 574413930 /nfs/dbraw/zinc/41/39/30/574413930.db2.gz YGKHJWTVMIMEPQ-GSVOUGTGSA-N 0 0 108.231 1.235 50 30 endogenous,in-man ADEARN C=CCS 60274334 574415337 /nfs/dbraw/zinc/41/53/37/574415337.db2.gz ULIKDJVNUXNQHS-UHFFFAOYSA-N 0 0 74.148 1.102 50 30 endogenous,in-man ADEARN C[C@@H]1O[C@H](C)C[C@@H]1S 91297568 574416957 /nfs/dbraw/zinc/41/69/57/574416957.db2.gz WBELUTNLJPCIHS-SRQIZXRXSA-N 0 0 132.228 1.482 50 30 endogenous,in-man ADEARN C[C@@H]1O[C@H](C)C[C@H]1S 91297571 574416958 /nfs/dbraw/zinc/41/69/58/574416958.db2.gz WBELUTNLJPCIHS-NGJCXOISSA-N 0 0 132.228 1.482 50 30 endogenous,in-man ADEARN CC(=O)C=C(C)C 100019800 574417207 /nfs/dbraw/zinc/41/72/07/574417207.db2.gz SHOJXDKTYKFBRD-UHFFFAOYSA-N 0 0 98.145 1.542 50 30 endogenous,in-man ADEARN N#CCCS(=O)(=O)c1ccccc1 1696832 486708261 /nfs/dbraw/zinc/70/82/61/486708261.db2.gz OVZPZPVSUAKTCM-UHFFFAOYSA-N 0 0 195.243 1.374 50 30 in-vitro ADEARN C=C(Cl)C(C)(C)C(=O)OC 2506554 486708696 /nfs/dbraw/zinc/70/86/96/486708696.db2.gz KWTCNDPOBGLZFF-UHFFFAOYSA-N 0 0 162.616 1.938 50 30 in-vitro ADEARN N#Cc1c(O)cccc1Cl 6505305 486710461 /nfs/dbraw/zinc/71/04/61/486710461.db2.gz QAZAWPCTVDEZCT-UHFFFAOYSA-N 0 0 153.568 1.917 50 30 in-vitro ADEARN c1csc([C@@H]2CO2)c1 19257652 486711762 /nfs/dbraw/zinc/71/17/62/486711762.db2.gz KTRZJULHTZAXIS-YFKPBYRVSA-N 0 0 126.180 1.819 50 30 ADEARN c1csc([C@H]2CO2)c1 19257654 486712063 /nfs/dbraw/zinc/71/20/63/486712063.db2.gz KTRZJULHTZAXIS-RXMQYKEDSA-N 0 0 126.180 1.819 50 30 ADEARN CCC(C)N=NC(=N)N=NC(C)CC 19899160 486713659 /nfs/dbraw/zinc/71/36/59/486713659.db2.gz KIWKTSYNMNRQCX-MKICQXMISA-N 0 0 197.286 1.672 50 30 ADEARN CC[C@H](C#N)N(CC)CC 32135669 486715556 /nfs/dbraw/zinc/71/55/56/486715556.db2.gz TZEWMPTWEWTXOY-MRVPVSSYSA-N 0 0 140.230 1.630 50 30 ADEARN CC[C@@H](C#N)N(CC)CC 32135668 486715604 /nfs/dbraw/zinc/71/56/04/486715604.db2.gz TZEWMPTWEWTXOY-QMMMGPOBSA-N 0 0 140.230 1.630 50 30 ADEARN CC/C=C1\C(=O)ON=C1C 670419810 486740590 /nfs/dbraw/zinc/74/05/90/486740590.db2.gz JEJAEQVCQGPBKI-XQRVVYSFSA-N 0 0 139.154 1.256 50 30 ADEARN C/C(=N\NC(N)=S)C(C)(C)C 59498157 486760905 /nfs/dbraw/zinc/76/09/05/486760905.db2.gz YZVLMQYMKJZZSZ-WEVVVXLNSA-N 0 0 173.285 1.242 50 30 ADEARN Cc1noc(-c2cccc(C#N)c2)n1 61957945 486764437 /nfs/dbraw/zinc/76/44/37/486764437.db2.gz GKPPRWGCTPEQTA-UHFFFAOYSA-N 0 0 185.186 1.917 50 30 ADEARN CCc1nn(C)c(Cl)c1C#N 82608275 486820750 /nfs/dbraw/zinc/82/07/50/486820750.db2.gz SCWKPOZSITYGIU-UHFFFAOYSA-N 0 0 169.615 1.508 50 30 ADEARN N#CCc1cccc2c1OCCO2 90162609 486912495 /nfs/dbraw/zinc/91/24/95/486912495.db2.gz GKAGRAYRWQQHCG-UHFFFAOYSA-N 0 0 175.187 1.524 50 30 ADEARN C=CCNC(=O)c1cc(C2CC2)n[nH]1 96473507 486912985 /nfs/dbraw/zinc/91/29/85/486912985.db2.gz XYNYNJWVYVEAAQ-UHFFFAOYSA-N 0 0 191.234 1.203 50 30 ADEARN N#Cc1cc(N)c(F)cc1F 114873373 486925469 /nfs/dbraw/zinc/92/54/69/486925469.db2.gz CLXALIZDXHGGIK-UHFFFAOYSA-N 0 0 154.119 1.419 50 30 ADEARN COC(=O)[C@]1(C)O[C@@H]1c1ccccc1 147356768 486954608 /nfs/dbraw/zinc/95/46/08/486954608.db2.gz CPPPKJUXIISPJL-MWLCHTKSSA-N 0 0 192.214 1.690 50 30 in-vitro ADEARN COC(=O)[C@@]1(C)O[C@H]1c1ccccc1 147356991 486954643 /nfs/dbraw/zinc/95/46/43/486954643.db2.gz CPPPKJUXIISPJL-ONGXEEELSA-N 0 0 192.214 1.690 50 30 in-vitro ADEARN COC(=O)[C@]1(C)O[C@H]1c1ccccc1 147357179 486954846 /nfs/dbraw/zinc/95/48/46/486954846.db2.gz CPPPKJUXIISPJL-GXSJLCMTSA-N 0 0 192.214 1.690 50 30 in-vitro ADEARN COC(=O)[C@@]1(C)O[C@@H]1c1ccccc1 147356559 486955147 /nfs/dbraw/zinc/95/51/47/486955147.db2.gz CPPPKJUXIISPJL-KOLCDFICSA-N 0 0 192.214 1.690 50 30 in-vitro ADEARN COC(=O)C(=CO)c1cccc(F)c1 199072902 487014746 /nfs/dbraw/zinc/01/47/46/487014746.db2.gz OSRZZYORKPRUEQ-VIFPVBQESA-N 0 0 196.177 1.281 50 30 ADEARN CCc1ncc(CC#N)o1 213579937 487023600 /nfs/dbraw/zinc/02/36/00/487023600.db2.gz VTKQKXYXFIJNMW-UHFFFAOYSA-N 0 0 136.154 1.303 50 30 ADEARN N#CCc1c[nH]c2cnccc12 213743535 487024296 /nfs/dbraw/zinc/02/42/96/487024296.db2.gz YKGCSYVFOMBTPZ-UHFFFAOYSA-N 0 0 157.176 1.629 50 30 in-vitro ADEARN ON=CCCCC=NO 254813124 487133553 /nfs/dbraw/zinc/13/35/53/487133553.db2.gz AVRPCDNPQAKCNP-UHFFFAOYSA-N 0 0 130.147 1.077 50 30 ADEARN C[C@@]1(C=O)COCc2ccccc21 238483888 582459960 /nfs/dbraw/zinc/45/99/60/582459960.db2.gz PSFZLOMPJQUAAG-LLVKDONJSA-N 0 0 176.215 1.673 50 30 ADEARN C=C1OCC[C@@]1(F)C(=O)OCC 757176102 582471311 /nfs/dbraw/zinc/47/13/11/582471311.db2.gz ZWCNMZRXYVAAGO-QMMMGPOBSA-N 0 0 174.171 1.192 50 30 ADEARN C=C1OCC[C@]1(F)C(=O)OCC 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187.246 1.944 50 30 in-vitro ADEARN N#Cc1cnc(N2CCCCC2)nc1 29865940 132186435 /nfs/dbraw/zinc/18/64/35/132186435.db2.gz YVRPEQINEJEABK-UHFFFAOYSA-N 0 0 188.234 1.339 50 30 in-vitro ADEARN O=C1COc2c(Cl)cccc2N1O 33494414 132186842 /nfs/dbraw/zinc/18/68/42/132186842.db2.gz WSYPKJIPQMYNKZ-UHFFFAOYSA-N 0 0 199.593 1.455 50 30 ADEARN C(C[C@@H]1O[C@H]1C[C@@H]1CO1)C[C@@H]1CO1 95811667 133421168 /nfs/dbraw/zinc/42/11/68/133421168.db2.gz HMEICDIGPORGFI-IMSYWVGJSA-N 0 0 184.235 1.112 50 30 ADEARN O=C1C=C[C@H]2CC[C@@H]12 96061911 133421192 /nfs/dbraw/zinc/42/11/92/133421192.db2.gz ITMJFAVBAXNCRW-PHDIDXHHSA-N 0 0 108.140 1.152 50 30 ADEARN C[C@@H](O)C(=O)c1ccc(C#N)cc1 13534481 136407593 /nfs/dbraw/zinc/40/75/93/136407593.db2.gz YKZKRIPEEDZFCV-SSDOTTSWSA-N 0 0 175.187 1.122 50 30 in-vitro ADEARN CCOC(=O)CCCCC=O 38324854 136408246 /nfs/dbraw/zinc/40/82/46/136408246.db2.gz UWNBKRSENSOXKX-UHFFFAOYSA-N 0 0 158.197 1.309 50 30 ADEARN N#CCc1cccc(Cl)n1 39326120 136408416 /nfs/dbraw/zinc/40/84/16/136408416.db2.gz WJMGOQFPVZDUMV-UHFFFAOYSA-N 0 0 152.584 1.801 50 30 in-vitro ADEARN CC[C@](C)(C=O)OC 141455746 136414237 /nfs/dbraw/zinc/41/42/37/136414237.db2.gz HDRQZRAXJBWYDE-ZCFIWIBFSA-N 0 0 116.160 1.000 50 30 ADEARN Cc1nn(C)c(Cl)c1/C=N/O 38057 342924443 /nfs/dbraw/zinc/92/44/43/342924443.db2.gz SQVKQHOYAXLRET-FPYGCLRLSA-N 0 0 173.603 1.190 50 30 in-vitro ADEARN Cc1cccc(NC(=O)CC#N)c1 64961 342925309 /nfs/dbraw/zinc/92/53/09/342925309.db2.gz OTQOVOMLCZXTDT-UHFFFAOYSA-N 0 0 174.203 1.847 50 30 in-vitro ADEARN Cc1ccc(NC(=O)CC#N)cc1 64963 342925320 /nfs/dbraw/zinc/92/53/20/342925320.db2.gz QJUSLYUHZWAKLF-UHFFFAOYSA-N 0 0 174.203 1.847 50 30 ADEARN N#CCC(=O)Nc1ccccc1O 64809 342925347 /nfs/dbraw/zinc/92/53/47/342925347.db2.gz VPYDYCHWWHBLLR-UHFFFAOYSA-N 0 0 176.175 1.244 50 30 ADEARN N#CCC(=O)Nc1ccc(F)cc1 64957 342925386 /nfs/dbraw/zinc/92/53/86/342925386.db2.gz GZWVZXOFWQGSRB-UHFFFAOYSA-N 0 0 178.166 1.678 50 30 in-vitro ADEARN C=C1C(=O)C(C)C(=C)C(=O)C1C 87597 342926283 /nfs/dbraw/zinc/92/62/83/342926283.db2.gz WAMKWBHYPYBEJY-UHFFFAOYSA-N 0 0 164.204 1.811 50 30 in-vivo ADEARN ClC1(Cl)C[C@H]1COC[C@@H]1CO1 86144 342926299 /nfs/dbraw/zinc/92/62/99/342926299.db2.gz VSEHYLJQWWFICP-NTSWFWBYSA-N 0 0 197.061 1.596 50 30 ADEARN ClC1(Cl)C[C@@H]1COC[C@H]1CO1 86142 342926301 /nfs/dbraw/zinc/92/63/01/342926301.db2.gz VSEHYLJQWWFICP-RITPCOANSA-N 0 0 197.061 1.596 50 30 ADEARN Cc1ccc(NC(=O)CS)cc1 111784 342926763 /nfs/dbraw/zinc/92/67/63/342926763.db2.gz VLDODKDSYUJVAK-UHFFFAOYSA-N 0 0 181.260 1.863 50 30 ADEARN Cc1cc(C(=O)CC#N)c(C)o1 113350 342926780 /nfs/dbraw/zinc/92/67/80/342926780.db2.gz BTGHXCBKXUBEIA-UHFFFAOYSA-N 0 0 163.176 1.993 50 30 in-vitro ADEARN CN(C)c1cccc(N(C)C)c1C#N 140807 342928334 /nfs/dbraw/zinc/92/83/34/342928334.db2.gz ACOQDKIUGAKZTC-UHFFFAOYSA-N 0 0 189.262 1.690 50 30 ADEARN N#Cc1c(N)cccc1F 153053 342928540 /nfs/dbraw/zinc/92/85/40/342928540.db2.gz IQUNZGOZUJITBJ-UHFFFAOYSA-N 0 0 136.129 1.280 50 30 in-vitro ADEARN Cc1cc(C#N)ccc1[N+](=O)[O-] 153326 342928550 /nfs/dbraw/zinc/92/85/50/342928550.db2.gz IHVNKSXTJZNBQA-UHFFFAOYSA-N 0 0 162.148 1.775 50 30 ADEARN Cc1ccc(N)cc1C#N 153676 342928555 /nfs/dbraw/zinc/92/85/55/342928555.db2.gz YDZVQWCVKXYGIU-UHFFFAOYSA-N 0 0 132.166 1.449 50 30 in-vitro ADEARN N#Cc1c(N)cccc1Cl 153097 342928582 /nfs/dbraw/zinc/92/85/82/342928582.db2.gz MEJVTQKBWPYBFG-UHFFFAOYSA-N 0 0 152.584 1.794 50 30 in-vitro ADEARN CN(C)c1cccc(F)c1C#N 156400 342928943 /nfs/dbraw/zinc/92/89/43/342928943.db2.gz WWNKVUULRIWDJZ-UHFFFAOYSA-N 0 0 164.183 1.763 50 30 in-vitro ADEARN N#Cc1c(F)ccc(F)c1F 155264 342929043 /nfs/dbraw/zinc/92/90/43/342929043.db2.gz YWTXHALVWAISPR-UHFFFAOYSA-N 0 0 157.094 1.976 50 30 in-vitro ADEARN N#CC(=S)Nc1ccccc1 155222 342929044 /nfs/dbraw/zinc/92/90/44/342929044.db2.gz GWWTVLNRPMKCKS-UHFFFAOYSA-N 0 0 162.217 1.949 50 30 ADEARN COc1ccc(OC)c(C#N)c1 157060 342929287 /nfs/dbraw/zinc/92/92/87/342929287.db2.gz HWAMEJIMXIXLIH-UHFFFAOYSA-N 0 0 163.176 1.575 50 30 in-vitro ADEARN N#Cc1c(F)ccc([N+](=O)[O-])c1F 156607 342929303 /nfs/dbraw/zinc/92/93/03/342929303.db2.gz JQHDRFKDZHGEBQ-UHFFFAOYSA-N 0 0 184.101 1.745 50 30 in-vitro ADEARN Cc1cc(C#N)cc(C#N)c1 159226 342929736 /nfs/dbraw/zinc/92/97/36/342929736.db2.gz LYSGVAGOLJKEGK-UHFFFAOYSA-N 0 0 142.161 1.738 50 30 ADEARN CC/C(=N\O)c1ccccc1O 159217 342929755 /nfs/dbraw/zinc/92/97/55/342929755.db2.gz JJMSLHJQXBZCAI-CSKARUKUSA-N 0 0 165.192 1.981 50 30 ADEARN Cc1ccc(C#N)n1C 160266 342929768 /nfs/dbraw/zinc/92/97/68/342929768.db2.gz DRXOPQFEWDRGKT-UHFFFAOYSA-N 0 0 120.155 1.205 50 30 in-vitro ADEARN C[C@]1(c2ccccc2)O[C@H]1C#N 162229 342930178 /nfs/dbraw/zinc/93/01/78/342930178.db2.gz QCAMDQRKWIVWKA-VHSXEESVSA-N 0 0 159.188 1.824 50 30 ADEARN Cc1cc(C#N)cc(C)c1O 162656 342930185 /nfs/dbraw/zinc/93/01/85/342930185.db2.gz WFYGXOWFEIOHCZ-UHFFFAOYSA-N 0 0 147.177 1.881 50 30 in-vitro ADEARN C[C@@]1(c2ccccc2)O[C@@H]1C#N 162227 342930193 /nfs/dbraw/zinc/93/01/93/342930193.db2.gz QCAMDQRKWIVWKA-ZJUUUORDSA-N 0 0 159.188 1.824 50 30 ADEARN C[C@]12CCC(=O)C=C1CCC2=O 162727 342930194 /nfs/dbraw/zinc/93/01/94/342930194.db2.gz FNYAZSZTENLTRT-JTQLQIEISA-N 0 0 164.204 1.645 50 30 in-vitro ADEARN Cc1ccc(C#N)cn1 166514 342930884 /nfs/dbraw/zinc/93/08/84/342930884.db2.gz PBLOYQAQGYUPCM-UHFFFAOYSA-N 0 0 118.139 1.262 50 30 in-vitro ADEARN Cc1csc(N)c1C#N 240825 342932005 /nfs/dbraw/zinc/93/20/05/342932005.db2.gz VVLPOLLOKMOHOP-UHFFFAOYSA-N 0 0 138.195 1.510 50 30 in-vitro ADEARN O[C@H](C#CC1CC1)c1ccco1 281093 342932831 /nfs/dbraw/zinc/93/28/31/342932831.db2.gz MSZRWYGWFXUTSC-SECBINFHSA-N 0 0 162.188 1.726 50 30 ADEARN N#Cc1ccc([N+](=O)[O-])cc1C#N 281541 342932837 /nfs/dbraw/zinc/93/28/37/342932837.db2.gz NTZMSBAAHBICLE-UHFFFAOYSA-N 0 0 173.131 1.338 50 30 in-vitro ADEARN CC(C)=NNc1ccc(=S)[nH]n1 294330 342932885 /nfs/dbraw/zinc/93/28/85/342932885.db2.gz SLXGQPJQCMNWAA-UHFFFAOYSA-N 0 0 182.252 1.947 50 30 ADEARN Cc1noc(C)c1C#N 158487 342929791 /nfs/dbraw/zinc/92/97/91/342929791.db2.gz NBLIVFMKDQOTHN-UHFFFAOYSA-N 0 0 122.127 1.163 50 30 in-vitro ADEARN CC(C)(C)C(=O)CC#N 159361 342929798 /nfs/dbraw/zinc/92/97/98/342929798.db2.gz MXZMACXOMZKYHJ-UHFFFAOYSA-N 0 0 125.171 1.515 50 30 in-vitro ADEARN CN(C)/C=C1\CCCC1=O 160211 342929799 /nfs/dbraw/zinc/92/97/99/342929799.db2.gz ZDMLTTPLWSNBND-VOTSOKGWSA-N 0 0 139.198 1.185 50 30 ADEARN N#Cc1ncccc1Br 331841 342933620 /nfs/dbraw/zinc/93/36/20/342933620.db2.gz HCOPIUVJCIZALB-UHFFFAOYSA-N 0 0 183.008 1.716 50 30 in-vitro ADEARN Cc1cc(C)c(C#N)cn1 331080 342933652 /nfs/dbraw/zinc/93/36/52/342933652.db2.gz BZIDYPIJVCEUIB-UHFFFAOYSA-N 0 0 132.166 1.570 50 30 in-vitro ADEARN N#Cc1ncccc1Cl 332990 342933723 /nfs/dbraw/zinc/93/37/23/342933723.db2.gz YDPLFBIGFQFIDB-UHFFFAOYSA-N 0 0 138.557 1.607 50 30 in-vitro ADEARN CCc1noc(C)c1CC#N 398481 342937927 /nfs/dbraw/zinc/93/79/27/342937927.db2.gz QYCDAGARNYZQAZ-UHFFFAOYSA-N 0 0 150.181 1.612 50 30 ADEARN Cc1ccc(C#N)c(C#N)c1 403395 342938477 /nfs/dbraw/zinc/93/84/77/342938477.db2.gz MDXGRFMFORMPGT-UHFFFAOYSA-N 0 0 142.161 1.738 50 30 ADEARN CC1=CC(=O)[C@@]23C[C@@]12C(=O)C=C3C 1400261 342944950 /nfs/dbraw/zinc/94/49/50/342944950.db2.gz UTUNACIZHNSADK-QWRGUYRKSA-N 0 0 174.199 1.421 50 30 ADEARN CNC(=O)O/N=C/C(C)(C)SC 1532114 342946657 /nfs/dbraw/zinc/94/66/57/342946657.db2.gz QGLZXHRNAYXIBU-WEVVVXLNSA-N 0 0 190.268 1.470 50 30 in-vitro ADEARN Cc1cccc(OC[C@H]2CO2)c1 1556630 342947046 /nfs/dbraw/zinc/94/70/46/342947046.db2.gz WYAFQPYCJBLWAS-JTQLQIEISA-N 0 0 164.204 1.773 50 30 in-vitro ADEARN CCCCC[C@H]1CO1 1609009 342952076 /nfs/dbraw/zinc/95/20/76/342952076.db2.gz NMOFYYYCFRVWBK-ZETCQYMHSA-N 0 0 114.188 1.966 50 30 in-vitro ADEARN COC1=CC(=O)C(=O)C=C1C(C)(C)C 1610132 342952098 /nfs/dbraw/zinc/95/20/98/342952098.db2.gz CWFFIAHHCALISQ-UHFFFAOYSA-N 0 0 194.230 1.641 50 30 ADEARN C[C@@]1(c2ccccc2)CO1 1669411 342955973 /nfs/dbraw/zinc/95/59/73/342955973.db2.gz MRXPNWXSFCODDY-VIFPVBQESA-N 0 0 134.178 1.932 50 30 ADEARN Cc1ccc(C#N)s1 1756772 342963842 /nfs/dbraw/zinc/96/38/42/342963842.db2.gz RBQRZWYCXAXPIN-UHFFFAOYSA-N 0 0 123.180 1.928 50 30 in-vitro ADEARN C(C[C@@H]1O[C@H]1C[C@H]1CO1)C[C@@H]1CO1 1716568 342961720 /nfs/dbraw/zinc/96/17/20/342961720.db2.gz HMEICDIGPORGFI-KATARQTJSA-N 0 0 184.235 1.112 50 30 ADEARN CC1=C(C)C(=O)CC1 2039884 342968678 /nfs/dbraw/zinc/96/86/78/342968678.db2.gz UZLQSPYGTUMKGS-UHFFFAOYSA-N 0 0 110.156 1.686 50 30 ADEARN CC[C@H](C=O)C(C)C 2164698 342970388 /nfs/dbraw/zinc/97/03/88/342970388.db2.gz SHGPBDQRELYPLO-SSDOTTSWSA-N 0 0 114.188 1.868 50 30 in-vitro ADEARN CCCCCCCNC(N)=O 2006206 342966198 /nfs/dbraw/zinc/96/61/98/342966198.db2.gz LDNJCDRFTFLQLF-UHFFFAOYSA-N 0 0 158.245 1.625 50 30 ADEARN CC[C@H](C)C#N 2017145 342966862 /nfs/dbraw/zinc/96/68/62/342966862.db2.gz RCEJCSULJQNRQQ-YFKPBYRVSA-N 0 0 83.134 1.556 50 30 in-vitro ADEARN CCn1cc(C#N)c(C)n1 2537521 342975433 /nfs/dbraw/zinc/97/54/33/342975433.db2.gz JMCHQKIBVJRNIP-UHFFFAOYSA-N 0 0 135.170 1.083 50 30 in-vitro ADEARN CC(C)[C@@H]1CO1 2539671 342975445 /nfs/dbraw/zinc/97/54/45/342975445.db2.gz REYZXWIIUPKFTI-YFKPBYRVSA-N 0 0 86.134 1.041 50 30 ADEARN Cc1nn(CC=O)c(C)c1Cl 2537474 342975449 /nfs/dbraw/zinc/97/54/49/342975449.db2.gz IQSPLNUXAFSYOZ-UHFFFAOYSA-N 0 0 172.615 1.352 50 30 ADEARN CC[C@H](C)COS(C)(=O)=O 2539457 342975521 /nfs/dbraw/zinc/97/55/21/342975521.db2.gz BANBAERELZGEAJ-LURJTMIESA-N 0 0 166.242 1.009 50 30 ADEARN Cc1cc(C#N)ccc1C#N 2577642 342978494 /nfs/dbraw/zinc/97/84/94/342978494.db2.gz UJXAVMZSVIODSH-UHFFFAOYSA-N 0 0 142.161 1.738 50 30 in-vitro ADEARN C[C@H](NC(=O)CC#N)c1ccccc1 2740675 342980111 /nfs/dbraw/zinc/98/01/11/342980111.db2.gz RZFUCBLCIHIKHV-VIFPVBQESA-N 0 0 188.230 1.777 50 30 in-vitro ADEARN CC[C@@](C)(CCC#N)[N+](=O)[O-] 2170708 342970809 /nfs/dbraw/zinc/97/08/09/342970809.db2.gz DEXWSEITJNBBOJ-ZETCQYMHSA-N 0 0 156.185 1.736 50 30 ADEARN CN(C)/C=C/C(=O)C1CC1 2537702 342975397 /nfs/dbraw/zinc/97/53/97/342975397.db2.gz DSYKNHAWLDLWBM-AATRIKPKSA-N 0 0 139.198 1.041 50 30 in-vitro ADEARN CC1C(=O)CCCC1=O 3860603 342985323 /nfs/dbraw/zinc/98/53/23/342985323.db2.gz NHMJKYVPXYBHSL-UHFFFAOYSA-N 0 0 126.155 1.571 50 30 ADEARN CCC1(CC)C(=O)C=CNC1=O 3861492 342985453 /nfs/dbraw/zinc/98/54/53/342985453.db2.gz NZASCBIBXNPDMH-UHFFFAOYSA-N 0 0 167.208 1.005 50 30 world ADEARN CC1=CC(=O)C[C@@H](C)C1 3860411 342985468 /nfs/dbraw/zinc/98/54/68/342985468.db2.gz NOQKKFBBAODEHN-ZETCQYMHSA-N 0 0 124.183 1.932 50 30 in-vitro ADEARN CC[C@H](C)CS 3861378 342985469 /nfs/dbraw/zinc/98/54/69/342985469.db2.gz WGQKBCSACFQGQY-YFKPBYRVSA-N 0 0 104.218 1.962 50 30 endogenous,in-man ADEARN Cc1cc(=O)n2c(c1C#N)SCC2 3186185 342981958 /nfs/dbraw/zinc/98/19/58/342981958.db2.gz XTGMGRLUINIGIT-UHFFFAOYSA-N 0 0 192.243 1.134 50 30 ADEARN C[C@H](C=O)Cc1ccc2c(c1)OCO2 4283826 342990098 /nfs/dbraw/zinc/99/00/98/342990098.db2.gz BOPPSUHPZARXTH-QMMMGPOBSA-N 0 0 192.214 1.793 50 30 in-vitro ADEARN CN(C)/C=N/c1ccc(Cl)nn1 4276787 342990099 /nfs/dbraw/zinc/99/00/99/342990099.db2.gz PXNSZQOCCRKKAQ-WEVVVXLNSA-N 0 0 184.630 1.351 50 30 ADEARN Cc1csc(/C(N)=N/O)c1 4290336 342990112 /nfs/dbraw/zinc/99/01/12/342990112.db2.gz WVQRUVXWKVOMEJ-UHFFFAOYSA-N 0 0 156.210 1.151 50 30 ADEARN Cc1cc(C)n(C[C@H](C)C#N)n1 4290995 342990162 /nfs/dbraw/zinc/99/01/62/342990162.db2.gz SBJZRUMUZPIDAU-SSDOTTSWSA-N 0 0 163.224 1.660 50 30 ADEARN CCn1cc(C(=O)CC#N)c(C)n1 4291002 342990166 /nfs/dbraw/zinc/99/01/66/342990166.db2.gz JRKFADHZJKUUBY-UHFFFAOYSA-N 0 0 177.207 1.308 50 30 ADEARN Cc1cc(C)n(C[C@@H](C)C#N)n1 4290994 342990167 /nfs/dbraw/zinc/99/01/67/342990167.db2.gz SBJZRUMUZPIDAU-ZETCQYMHSA-N 0 0 163.224 1.660 50 30 ADEARN Cc1noc(C)c1CS 3887936 342986110 /nfs/dbraw/zinc/98/61/10/342986110.db2.gz XWMCJLFTATZHEX-UHFFFAOYSA-N 0 0 143.211 1.721 50 30 in-vitro ADEARN Cc1cccc(/C(N)=N/O)c1 4268616 342989668 /nfs/dbraw/zinc/98/96/68/342989668.db2.gz KJMNPGUHEUTHMR-UHFFFAOYSA-N 0 0 150.181 1.090 50 30 in-vitro ADEARN Cc1cc(C)c(C#N)c(=O)[nH]1 4261775 342989705 /nfs/dbraw/zinc/98/97/05/342989705.db2.gz HHKIUQXKJVEGLZ-SSDOTTSWSA-N 0 0 148.165 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/nfs/dbraw/zinc/03/19/49/343031949.db2.gz VBIZJJNFYLXNBK-UHFFFAOYSA-N 0 0 172.191 1.160 50 30 ADEARN CCCNC(=O)c1cccc(C#N)c1 12978194 343033012 /nfs/dbraw/zinc/03/30/12/343033012.db2.gz SLGOCVJZVSHZSU-UHFFFAOYSA-N 0 0 188.230 1.698 50 30 ADEARN Cc1cccc(NNC(N)=S)c1 13571578 343036836 /nfs/dbraw/zinc/03/68/36/343036836.db2.gz ICOWYOCHWXYIQG-UHFFFAOYSA-N 0 0 181.264 1.566 50 30 ADEARN Cc1cc([N+](=O)[O-])cc(C#N)n1 14982537 343040650 /nfs/dbraw/zinc/04/06/50/343040650.db2.gz VITXYPUCOQUWPJ-UHFFFAOYSA-N 0 0 163.136 1.170 50 30 in-vitro ADEARN CC1=CC(=O)C=C(C)C1=NO 17300527 343046453 /nfs/dbraw/zinc/04/64/53/343046453.db2.gz MMAHOHSPJMIJHZ-UHFFFAOYSA-N 0 0 151.165 1.292 50 30 ADEARN CNC1=CC(=O)CC(C)(C)C1 17302157 343046457 /nfs/dbraw/zinc/04/64/57/343046457.db2.gz KRTIOMAPNBTFRN-UHFFFAOYSA-N 0 0 153.225 1.479 50 30 ADEARN Cc1ccc(/C(N)=N\O)cc1F 15440411 343041947 /nfs/dbraw/zinc/04/19/47/343041947.db2.gz RCNTZYAQXVFCBQ-UHFFFAOYSA-N 0 0 168.171 1.229 50 30 in-vitro ADEARN CC1(C)CC(=O)C=C(N)C1 15980693 343043278 /nfs/dbraw/zinc/04/32/78/343043278.db2.gz MTZNODTZOSBYJW-UHFFFAOYSA-N 0 0 139.198 1.218 50 30 in-vitro ADEARN Cc1nc([N+](=O)[O-])cn1CCC#N 15858172 343043286 /nfs/dbraw/zinc/04/32/86/343043286.db2.gz DXHSGLFIHQQUIN-UHFFFAOYSA-N 0 0 180.167 1.013 50 30 in-vitro ADEARN C[C@H]1CCC(=N\O)/C(=N\O)C1 17013261 343045422 /nfs/dbraw/zinc/04/54/22/343045422.db2.gz KQGMPJHDAPHKNY-RKIARQEASA-N 0 0 156.185 1.467 50 30 ADEARN Cc1[nH]c(=O)c(C#N)c(C)c1C 18285153 343048358 /nfs/dbraw/zinc/04/83/58/343048358.db2.gz ATHBJRFQFOFPLV-UHFFFAOYSA-N 0 0 162.192 1.172 50 30 ADEARN Cc1cnn(-c2ncccc2C#N)c1 19093227 343051043 /nfs/dbraw/zinc/05/10/43/343051043.db2.gz VNJLOERNRQNJBE-UHFFFAOYSA-N 0 0 184.202 1.447 50 30 in-vitro ADEARN Cc1ccc2c(c1)c(C#N)nn2C 19092982 343051059 /nfs/dbraw/zinc/05/10/59/343051059.db2.gz WWGCSCSQWJXPNB-UHFFFAOYSA-N 0 0 171.203 1.753 50 30 in-vitro ADEARN CC1(C)C[C@H](C#N)CCO1 19093351 343051066 /nfs/dbraw/zinc/05/10/66/343051066.db2.gz AEXZSVDYGIOBAK-SSDOTTSWSA-N 0 0 139.198 1.715 50 30 in-vitro ADEARN CCCN(CC#N)CCC 19439174 343055221 /nfs/dbraw/zinc/05/52/21/343055221.db2.gz ZFQYTSCUGODUDB-UHFFFAOYSA-N 0 0 140.230 1.632 50 30 in-vitro ADEARN Cc1noc(C)c1CC#N 19752702 343060040 /nfs/dbraw/zinc/06/00/40/343060040.db2.gz UMCQYZGFGHGVTG-UHFFFAOYSA-N 0 0 136.154 1.358 50 30 in-vitro ADEARN CN(C)[C@H](C#N)c1ccccc1 19795653 343060471 /nfs/dbraw/zinc/06/04/71/343060471.db2.gz PAGHXXKYFBGJEH-SNVBAGLBSA-N 0 0 160.220 1.813 50 30 in-vitro ADEARN CN(C)Cc1cc(C#N)ccc1F 19473355 343055749 /nfs/dbraw/zinc/05/57/49/343055749.db2.gz UILQPNGITRPREJ-UHFFFAOYSA-N 0 0 178.210 1.759 50 30 in-vitro ADEARN C[C@H]1C[C@H](C)CN(CC#N)C1 19474705 343055855 /nfs/dbraw/zinc/05/58/55/343055855.db2.gz KEHLLCJFZXAPCW-IUCAKERBSA-N 0 0 152.241 1.488 50 30 in-vitro ADEARN Cc1nccn1-c1ccc(C#N)cn1 19483880 343056039 /nfs/dbraw/zinc/05/60/39/343056039.db2.gz GDFVBYZMAKPAEM-UHFFFAOYSA-N 0 0 184.202 1.447 50 30 in-vitro ADEARN N#C[C@@H](Cc1ccccc1)C(N)=S 19624390 343057668 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ADEARN CC1(C)OCC[C@H]1C=O 33369648 343104605 /nfs/dbraw/zinc/10/46/05/343104605.db2.gz QQQAKNMUMVKEMS-LURJTMIESA-N 0 0 128.171 1.000 50 30 ADEARN C[C@H]1CC[C@H](C#N)C1 34128190 343111380 /nfs/dbraw/zinc/11/13/80/343111380.db2.gz KJGOFSOLQOWBSX-BQBZGAKWSA-N 0 0 109.172 1.946 50 30 in-vitro ADEARN CC1(C)C[C@H]1C=O 34253041 343114421 /nfs/dbraw/zinc/11/44/21/343114421.db2.gz PQTDYOQEPYGGHF-YFKPBYRVSA-N 0 0 98.145 1.231 50 30 ADEARN CC(C)(C)[C@H]1C[C@H]1C=O 34253045 343114431 /nfs/dbraw/zinc/11/44/31/343114431.db2.gz RGFYOHJJQNWMNP-BQBZGAKWSA-N 0 0 126.199 1.868 50 30 ADEARN N#Cc1cccc(C#N)c1F 34317434 343116398 /nfs/dbraw/zinc/11/63/98/343116398.db2.gz IFPAXLQMTRSDNM-UHFFFAOYSA-N 0 0 146.124 1.569 50 30 ADEARN Cc1cc(C#N)c(F)cc1N 34330911 343116758 /nfs/dbraw/zinc/11/67/58/343116758.db2.gz STKTWKBZHAFRNZ-UHFFFAOYSA-N 0 0 150.156 1.588 50 30 ADEARN C#CCn1c(C)nc2ccccc2c1=O 34407119 343118237 /nfs/dbraw/zinc/11/82/37/343118237.db2.gz NNEMKTUKRPZJGY-UHFFFAOYSA-N 0 0 198.225 1.338 50 30 ADEARN 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138.214 1.384 50 30 ADEARN CC(C)[C@H](C)C#N 37245485 343163824 /nfs/dbraw/zinc/16/38/24/343163824.db2.gz ZMRCOHMOBLASFC-ZCFIWIBFSA-N 0 0 97.161 1.802 50 30 ADEARN C[C@H](C#N)C1CC1 37245445 343163864 /nfs/dbraw/zinc/16/38/64/343163864.db2.gz XIXPBVLOLRFPNE-RXMQYKEDSA-N 0 0 95.145 1.556 50 30 ADEARN N#CC[C@H](O)c1ccco1 38809888 343190694 /nfs/dbraw/zinc/19/06/94/343190694.db2.gz UWLMUONZVXBOEP-LURJTMIESA-N 0 0 137.138 1.227 50 30 ADEARN C[C@]1(C(=O)OCc2ccccc2)CO1 38866154 343191501 /nfs/dbraw/zinc/19/15/01/343191501.db2.gz HILAUPXKBRVORX-LLVKDONJSA-N 0 0 192.214 1.519 50 30 in-vitro ADEARN CN(CCC=O)C(=O)OC(C)(C)C 38865929 343191502 /nfs/dbraw/zinc/19/15/02/343191502.db2.gz JBAKABOTZNERRZ-UHFFFAOYSA-N 0 0 187.239 1.442 50 30 in-vitro ADEARN Cc1cc(C=O)ccc1C#N 39061541 343195086 /nfs/dbraw/zinc/19/50/86/343195086.db2.gz XMNVHPRNQXBJDI-UHFFFAOYSA-N 0 0 145.161 1.679 50 30 in-vitro ADEARN Cc1ccc(C=O)cc1C#N 39061539 343195101 /nfs/dbraw/zinc/19/51/01/343195101.db2.gz 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/nfs/dbraw/zinc/02/08/09/166020809.db2.gz GLZLWRSUYSPPRQ-UHFFFAOYSA-N 0 0 153.225 1.172 50 30 in-vitro ADEARN C#CCNC(=O)c1ccc(C)c(C)c1 12909512 166020971 /nfs/dbraw/zinc/02/09/71/166020971.db2.gz VWXOGWDGEKLQAA-UHFFFAOYSA-N 0 0 187.242 1.666 50 30 ADEARN C#CCNC(=O)c1cc2ccccc2[nH]1 12926254 166021022 /nfs/dbraw/zinc/02/10/22/166021022.db2.gz YJJCKRMNNKRFJV-UHFFFAOYSA-N 0 0 198.225 1.531 50 30 ADEARN C#CCNC(=O)c1ccc(Cl)o1 32719046 166021062 /nfs/dbraw/zinc/02/10/62/166021062.db2.gz ZDEZKGVTBAIZPM-UHFFFAOYSA-N 0 0 183.594 1.296 50 30 ADEARN C#CCNC(=O)c1ccc2c(c1)CCC2 13012714 166021090 /nfs/dbraw/zinc/02/10/90/166021090.db2.gz BVIOIHANGPVQAM-UHFFFAOYSA-N 0 0 199.253 1.538 50 30 ADEARN C#CCNC(=O)c1cc(C)ccc1O 19836522 166021113 /nfs/dbraw/zinc/02/11/13/166021113.db2.gz ISPUEHKYUUENHB-UHFFFAOYSA-N 0 0 189.214 1.064 50 30 ADEARN C#CCNC(=O)c1ccc(C)c(F)c1 13019370 166021237 /nfs/dbraw/zinc/02/12/37/166021237.db2.gz PGRQUZLUVWLIFZ-UHFFFAOYSA-N 0 0 191.205 1.497 50 30 ADEARN C#CCNC(=O)c1c(C)oc(C)c1C 12908652 166021281 /nfs/dbraw/zinc/02/12/81/166021281.db2.gz VZHYBNFZUAZVPR-UHFFFAOYSA-N 0 0 191.230 1.568 50 30 ADEARN C#CCNC(=O)c1ccc(Cl)nc1 19504163 166021328 /nfs/dbraw/zinc/02/13/28/166021328.db2.gz OHMQLPULHGQFHQ-UHFFFAOYSA-N 0 0 194.621 1.098 50 30 in-vitro ADEARN C#CCNC(=O)c1cc(C)oc1C 32819424 166021407 /nfs/dbraw/zinc/02/14/07/166021407.db2.gz GVZCDBAOBWRCRY-UHFFFAOYSA-N 0 0 177.203 1.259 50 30 ADEARN C#CCNC(=O)c1cc(C)ccc1C 12908627 166021417 /nfs/dbraw/zinc/02/14/17/166021417.db2.gz RSSHXAFDKXODBS-UHFFFAOYSA-N 0 0 187.242 1.666 50 30 ADEARN C#CCNC(=O)c1ccc(F)cc1F 41634867 166021420 /nfs/dbraw/zinc/02/14/20/166021420.db2.gz BZXFPJSOAFRASD-UHFFFAOYSA-N 0 0 195.168 1.328 50 30 ADEARN C#CCNC(=O)c1sccc1C 32678798 166021479 /nfs/dbraw/zinc/02/14/79/166021479.db2.gz JGFQPGLDXZQKEU-UHFFFAOYSA-N 0 0 179.244 1.420 50 30 ADEARN C#CCNC(=O)c1cc(Cl)ccn1 12912807 166021586 /nfs/dbraw/zinc/02/15/86/166021586.db2.gz YBZHDKOTYZGRJY-UHFFFAOYSA-N 0 0 194.621 1.098 50 30 ADEARN C#CCNC(=O)c1cccc(OC)c1 12896753 166021609 /nfs/dbraw/zinc/02/16/09/166021609.db2.gz XJSXSNZAXCOSRV-UHFFFAOYSA-N 0 0 189.214 1.058 50 30 ADEARN C#CCNC(=O)c1ccc(C)cc1C 13020870 166021635 /nfs/dbraw/zinc/02/16/35/166021635.db2.gz HKQZZSLYWCCVHW-UHFFFAOYSA-N 0 0 187.242 1.666 50 30 ADEARN C#CCNC(=O)c1cccc(F)c1 12976327 166021648 /nfs/dbraw/zinc/02/16/48/166021648.db2.gz ZFSJHFNFCMTXOZ-UHFFFAOYSA-N 0 0 177.178 1.189 50 30 ADEARN C#CCNC(=O)c1ccc(C)s1 13020868 166021690 /nfs/dbraw/zinc/02/16/90/166021690.db2.gz YDDVKLJTEPRHMW-UHFFFAOYSA-N 0 0 179.244 1.420 50 30 ADEARN C#CCNC(=O)c1ccccc1F 37485945 166021901 /nfs/dbraw/zinc/02/19/01/166021901.db2.gz KPNUSGPHACLADO-UHFFFAOYSA-N 0 0 177.178 1.189 50 30 ADEARN C#CCNC(=O)c1ccccc1OC 12982573 166021905 /nfs/dbraw/zinc/02/19/05/166021905.db2.gz YZERRBFRXXKCCE-UHFFFAOYSA-N 0 0 189.214 1.058 50 30 ADEARN C#CCNC(=O)c1cccc(C)c1 32678810 166022060 /nfs/dbraw/zinc/02/20/60/166022060.db2.gz VLKXXUSFTDMKGH-UHFFFAOYSA-N 0 0 173.215 1.358 50 30 ADEARN C#CCNC(=O)c1ccc(C)cc1O 19836531 166022067 /nfs/dbraw/zinc/02/20/67/166022067.db2.gz WENJWIOQMKZKAD-UHFFFAOYSA-N 0 0 189.214 1.064 50 30 ADEARN C#CCNC(=O)c1cccc(Cl)c1 13020629 166022102 /nfs/dbraw/zinc/02/21/02/166022102.db2.gz RZEQIPJUDQMGHF-UHFFFAOYSA-N 0 0 193.633 1.703 50 30 ADEARN C#CCNC(=O)c1ccc(Cl)cc1 5112378 166022210 /nfs/dbraw/zinc/02/22/10/166022210.db2.gz HVGGGWWCXFNXPI-UHFFFAOYSA-N 0 0 193.633 1.703 50 30 ADEARN C#CCNC(=O)c1cc(F)cc(F)c1 40162171 166022374 /nfs/dbraw/zinc/02/23/74/166022374.db2.gz IESJDSFJXRJYPH-UHFFFAOYSA-N 0 0 195.168 1.328 50 30 ADEARN C#CCNC(=O)c1ccc(Cl)s1 8678595 166022466 /nfs/dbraw/zinc/02/24/66/166022466.db2.gz XIPRERXNTBUHLO-UHFFFAOYSA-N 0 0 199.662 1.765 50 30 ADEARN C#CCNC(=O)c1ccc(OC)cc1 6018201 166022518 /nfs/dbraw/zinc/02/25/18/166022518.db2.gz JGZZQRPOPDCKAK-UHFFFAOYSA-N 0 0 189.214 1.058 50 30 ADEARN C#CCNC(=O)c1cccc(C)c1C 13021371 166022522 /nfs/dbraw/zinc/02/25/22/166022522.db2.gz DFIPEQWEJNYUPA-UHFFFAOYSA-N 0 0 187.242 1.666 50 30 ADEARN C#CCNC(=O)c1ccc(CC)cc1 41634870 166022523 /nfs/dbraw/zinc/02/25/23/166022523.db2.gz XYTGTAJVJDAJAR-UHFFFAOYSA-N 0 0 187.242 1.612 50 30 ADEARN C#CCNC(=O)c1ccnc(Cl)c1 19813777 166022610 /nfs/dbraw/zinc/02/26/10/166022610.db2.gz JLLBOQOLGHGVQD-UHFFFAOYSA-N 0 0 194.621 1.098 50 30 in-vitro ADEARN C#CCNC(=O)c1cc(C)cc(C)c1 13017586 166022615 /nfs/dbraw/zinc/02/26/15/166022615.db2.gz MPWJWAFKHRDNNE-UHFFFAOYSA-N 0 0 187.242 1.666 50 30 ADEARN C#CCNC(=O)c1ccccc1 3127901 166022679 /nfs/dbraw/zinc/02/26/79/166022679.db2.gz GWISAVFRFTWMQK-UHFFFAOYSA-N 0 0 159.188 1.050 50 30 ADEARN C#CCNC(=O)c1ccccc1Cl 32678792 166022755 /nfs/dbraw/zinc/02/27/55/166022755.db2.gz CKFUCJZCEMJFTD-UHFFFAOYSA-N 0 0 193.633 1.703 50 30 ADEARN C#CCNC(=O)c1cc(C)c(C)s1 12853902 166022758 /nfs/dbraw/zinc/02/27/58/166022758.db2.gz FRKXXKYEVIJTJQ-UHFFFAOYSA-N 0 0 193.271 1.728 50 30 ADEARN C#CCNC(=O)c1cc(C)sc1C 12982293 166022776 /nfs/dbraw/zinc/02/27/76/166022776.db2.gz FGUMZJPGNBAFIQ-UHFFFAOYSA-N 0 0 193.271 1.728 50 30 ADEARN C#CCNC(=O)c1cccs1 13021610 166022861 /nfs/dbraw/zinc/02/28/61/166022861.db2.gz WKRYWYJZHRLTRY-UHFFFAOYSA-N 0 0 165.217 1.111 50 30 ADEARN C#CCNC(=O)c1ccccc1C 32678804 166022961 /nfs/dbraw/zinc/02/29/61/166022961.db2.gz GNSGTECQOSWKGG-UHFFFAOYSA-N 0 0 173.215 1.358 50 30 ADEARN C#CCNC(=O)c1cccc(C)c1O 12914228 166022996 /nfs/dbraw/zinc/02/29/96/166022996.db2.gz KRJAPMHIRAFVIF-UHFFFAOYSA-N 0 0 189.214 1.064 50 30 ADEARN C#CCNC(=O)c1cccnc1Cl 19438292 166023109 /nfs/dbraw/zinc/02/31/09/166023109.db2.gz SHSJBBTYPAPJQA-UHFFFAOYSA-N 0 0 194.621 1.098 50 30 in-vitro ADEARN C#CCNCc1ccco1 2314239 166024326 /nfs/dbraw/zinc/02/43/26/166024326.db2.gz CLZVALUILSOXNQ-UHFFFAOYSA-N 0 0 135.166 1.002 50 30 in-vitro ADEARN C#CCNc1ccc(F)cc1 34335444 166028246 /nfs/dbraw/zinc/02/82/46/166028246.db2.gz HEMMRIOOSIFBNQ-UHFFFAOYSA-N 0 0 149.168 1.871 50 30 ADEARN C#CCNc1ccccc1 1737352 166028373 /nfs/dbraw/zinc/02/83/73/166028373.db2.gz IZKIWEYIOKPHLF-UHFFFAOYSA-N 0 0 131.178 1.732 50 30 ADEARN C#CCNc1cccc(F)c1 38803886 166028476 /nfs/dbraw/zinc/02/84/76/166028476.db2.gz ASLXFJJTWAQZLN-UHFFFAOYSA-N 0 0 149.168 1.871 50 30 ADEARN C#CCNc1nccs1 34513534 166028480 /nfs/dbraw/zinc/02/84/80/166028480.db2.gz LCCRDGYJMCVCDL-UHFFFAOYSA-N 0 0 138.195 1.188 50 30 in-vitro ADEARN C#CCNc1ccc([N+](=O)[O-])cn1 50522529 166028496 /nfs/dbraw/zinc/02/84/96/166028496.db2.gz BCFPIPOLRAFFNZ-UHFFFAOYSA-N 0 0 177.163 1.035 50 30 ADEARN C#CCO/N=C\c1ccncc1 43761434 166028517 /nfs/dbraw/zinc/02/85/17/166028517.db2.gz KEEAFVMAIZFELR-FLIBITNWSA-N 0 0 160.176 1.065 50 30 ADEARN C#CCNc1ccc(OC)cc1 5125464 166028603 /nfs/dbraw/zinc/02/86/03/166028603.db2.gz ZUDJGFVRXCMXKK-UHFFFAOYSA-N 0 0 161.204 1.740 50 30 ADEARN C#CCOc1ccc(C(C)=O)cc1 2585624 166029006 /nfs/dbraw/zinc/02/90/06/166029006.db2.gz VQORXUVLMTXOMV-UHFFFAOYSA-N 0 0 174.199 1.901 50 30 in-vitro ADEARN C#CCOc1cccc(O)c1C 36896646 166029014 /nfs/dbraw/zinc/02/90/14/166029014.db2.gz QKCXMIZCFMQBAK-UHFFFAOYSA-N 0 0 162.188 1.713 50 30 ADEARN C#CCOc1cccc(OCC#C)c1 28901189 166029024 /nfs/dbraw/zinc/02/90/24/166029024.db2.gz HSRDPYWXTZGWFQ-UHFFFAOYSA-N 0 0 186.210 1.711 50 30 in-vitro ADEARN C#CCOc1ccc([C@H](C)O)cc1 35626417 166029050 /nfs/dbraw/zinc/02/90/50/166029050.db2.gz XNUBHWKDHQFGOM-VIFPVBQESA-N 0 0 176.215 1.752 50 30 in-vitro ADEARN C#CCOc1cccc([C@H](C)O)c1 35627891 166029056 /nfs/dbraw/zinc/02/90/56/166029056.db2.gz PJLJMVVTKIIUES-VIFPVBQESA-N 0 0 176.215 1.752 50 30 in-vitro ADEARN C#CCOc1ccc(OC)cc1 1556223 166029081 /nfs/dbraw/zinc/02/90/81/166029081.db2.gz YRHCGFRCOATEFD-UHFFFAOYSA-N 0 0 162.188 1.707 50 30 ADEARN C#CCOc1ccc(F)cc1N 52856072 166029181 /nfs/dbraw/zinc/02/91/81/166029181.db2.gz DDGUGNOVXBFPQW-UHFFFAOYSA-N 0 0 165.167 1.420 50 30 in-vitro ADEARN C#CCOc1ccccc1[N+](=O)[O-] 21989947 166029223 /nfs/dbraw/zinc/02/92/23/166029223.db2.gz HCYIVAJBFNTKGZ-UHFFFAOYSA-N 0 0 177.159 1.607 50 30 in-vitro ADEARN C#CCOc1cc(F)ccc1F 70819754 166029227 /nfs/dbraw/zinc/02/92/27/166029227.db2.gz KPPSWRAYBCQEKN-UHFFFAOYSA-N 0 0 168.142 1.977 50 30 in-vitro ADEARN C#CCOc1cccnc1 34545586 166029234 /nfs/dbraw/zinc/02/92/34/166029234.db2.gz MTUGIDMNLBLLAB-UHFFFAOYSA-N 0 0 133.150 1.094 50 30 in-vitro ADEARN C#CCOc1cccc(C(C)=O)c1 19431008 166029242 /nfs/dbraw/zinc/02/92/42/166029242.db2.gz LGOGUROFAUCLCK-UHFFFAOYSA-N 0 0 174.199 1.901 50 30 ADEARN C#CCOc1cccc(N)c1 9239393 166029253 /nfs/dbraw/zinc/02/92/53/166029253.db2.gz VRRJGXBLWHBYTG-UHFFFAOYSA-N 0 0 147.177 1.281 50 30 in-vitro ADEARN C#CCOc1cc(F)ccc1N 52855985 166029296 /nfs/dbraw/zinc/02/92/96/166029296.db2.gz NPQFJXQIMYSQOH-UHFFFAOYSA-N 0 0 165.167 1.420 50 30 in-vitro ADEARN C#CCOc1ccc(NC)cc1 38056637 166029301 /nfs/dbraw/zinc/02/93/01/166029301.db2.gz OCDDSDVCUYZTCB-UHFFFAOYSA-N 0 0 161.204 1.740 50 30 in-vitro ADEARN C#CCSc1ccc(CO)cc1 96034667 166029345 /nfs/dbraw/zinc/02/93/45/166029345.db2.gz NAEFTHQAIIQQKO-UHFFFAOYSA-N 0 0 178.256 1.904 50 30 in-vitro ADEARN C#CCOc1ccccc1N 9239452 166029376 /nfs/dbraw/zinc/02/93/76/166029376.db2.gz DRGLRUYXGNMDDM-UHFFFAOYSA-N 0 0 147.177 1.281 50 30 in-vitro ADEARN C#CCOc1cccc(F)c1 34307653 166029399 /nfs/dbraw/zinc/02/93/99/166029399.db2.gz FXGXMJFFQWBIQY-UHFFFAOYSA-N 0 0 150.152 1.838 50 30 in-vitro ADEARN C#CCOc1ccccc1/C=N/O 100196098 166029441 /nfs/dbraw/zinc/02/94/41/166029441.db2.gz VMONQQVWIPRJJI-DHZHZOJOSA-N 0 0 175.187 1.507 50 30 ADEARN C#CCOc1ccc(Cl)cc1CO 2585585 166029457 /nfs/dbraw/zinc/02/94/57/166029457.db2.gz ZTILAKKALACTCD-UHFFFAOYSA-N 0 0 196.633 1.844 50 30 ADEARN C#CCOc1cc(F)cc(F)c1 54932291 166029478 /nfs/dbraw/zinc/02/94/78/166029478.db2.gz ZOFTWFDLBJRYJI-UHFFFAOYSA-N 0 0 168.142 1.977 50 30 in-vitro ADEARN C#CCOc1ccc(C=O)cc1OC 2597292 166029529 /nfs/dbraw/zinc/02/95/29/166029529.db2.gz PKPPALIWMCCRFK-UHFFFAOYSA-N 0 0 190.198 1.520 50 30 in-vitro ADEARN C#CCSCC 2168531 166029573 /nfs/dbraw/zinc/02/95/73/166029573.db2.gz HGRTUSIZMXOMCD-UHFFFAOYSA-N 0 0 100.186 1.373 50 30 ADEARN C#CCOc1ccc(OC)cc1C=O 5661268 166029581 /nfs/dbraw/zinc/02/95/81/166029581.db2.gz MXTHNBAWXQTWJM-UHFFFAOYSA-N 0 0 190.198 1.520 50 30 in-vitro ADEARN C#CCOc1ccc(F)cc1 39089156 166029588 /nfs/dbraw/zinc/02/95/88/166029588.db2.gz KVRJLSPSYFYNAA-UHFFFAOYSA-N 0 0 150.152 1.838 50 30 in-vitro ADEARN C#CCOc1ccccc1CO 2585619 166029606 /nfs/dbraw/zinc/02/96/06/166029606.db2.gz RVSYWNCLODDMRH-UHFFFAOYSA-N 0 0 162.188 1.191 50 30 ADEARN C#CCOc1ccccc1OC 41634658 166029621 /nfs/dbraw/zinc/02/96/21/166029621.db2.gz ULDZDSQQHOLKDH-UHFFFAOYSA-N 0 0 162.188 1.707 50 30 ADEARN C#CCOc1ccc(OCC#C)cc1 4566816 166029710 /nfs/dbraw/zinc/02/97/10/166029710.db2.gz ODCQCPUUPWRQKV-UHFFFAOYSA-N 0 0 186.210 1.711 50 30 in-vitro ADEARN C#CCOc1cc(C=O)ccc1OC 2585591 166029717 /nfs/dbraw/zinc/02/97/17/166029717.db2.gz BLMUMRVGOIQZLG-UHFFFAOYSA-N 0 0 190.198 1.520 50 30 in-vitro ADEARN C#CCOc1ccc2c(c1)OCO2 6780271 166029846 /nfs/dbraw/zinc/02/98/46/166029846.db2.gz PBXQHZCLNWGBAZ-UHFFFAOYSA-N 0 0 176.171 1.427 50 30 ADEARN C#CCOc1cccc([C@@H](C)O)c1 35627892 166029901 /nfs/dbraw/zinc/02/99/01/166029901.db2.gz PJLJMVVTKIIUES-SECBINFHSA-N 0 0 176.215 1.752 50 30 in-vitro ADEARN C#CCOc1cccc(C#N)c1 19474373 166029923 /nfs/dbraw/zinc/02/99/23/166029923.db2.gz HROAIHLPIWAREZ-UHFFFAOYSA-N 0 0 157.172 1.570 50 30 in-vitro ADEARN C#CCOc1ccc(CO)cc1OC 2585590 166029941 /nfs/dbraw/zinc/02/99/41/166029941.db2.gz FCMRZOCPIJXDLQ-UHFFFAOYSA-N 0 0 192.214 1.200 50 30 ADEARN C#CCOc1cccc(C(N)=S)c1 36379927 166029985 /nfs/dbraw/zinc/02/99/85/166029985.db2.gz AVJVUIQAJVJJLP-UHFFFAOYSA-N 0 0 191.255 1.333 50 30 ADEARN C#CCOc1cc([N+](=O)[O-])ccc1N 5023687 166030005 /nfs/dbraw/zinc/03/00/05/166030005.db2.gz XXIOJTKLBQSEIA-UHFFFAOYSA-N 0 0 192.174 1.189 50 30 ADEARN C#CCOc1cc(C)ccc1C=O 9879516 166030013 /nfs/dbraw/zinc/03/00/13/166030013.db2.gz MDKZJJLBSFQGBQ-UHFFFAOYSA-N 0 0 174.199 1.820 50 30 ADEARN C#CCOc1cc(F)ccc1[N+](=O)[O-] 41634693 166030036 /nfs/dbraw/zinc/03/00/36/166030036.db2.gz ORRDPPQBFVCXKZ-UHFFFAOYSA-N 0 0 195.149 1.746 50 30 ADEARN C#CCOc1ccccc1C(=O)OC 3883240 166030047 /nfs/dbraw/zinc/03/00/47/166030047.db2.gz WYKFWIYGJGNLRD-UHFFFAOYSA-N 0 0 190.198 1.485 50 30 in-vitro ADEARN C#CCOc1cccc(CO)c1 20031594 166030059 /nfs/dbraw/zinc/03/00/59/166030059.db2.gz CJSZXTASUDBDKP-UHFFFAOYSA-N 0 0 162.188 1.191 50 30 in-vitro ADEARN C#CCOc1ccccc1C=O 2597293 166030067 /nfs/dbraw/zinc/03/00/67/166030067.db2.gz PEERMPFPCWSJLC-UHFFFAOYSA-N 0 0 160.172 1.511 50 30 in-vitro ADEARN C#CCS(=O)(=O)c1ccc(C)cc1 5781555 166030113 /nfs/dbraw/zinc/03/01/13/166030113.db2.gz ZKABKQMDZXMAMW-UHFFFAOYSA-N 0 0 194.255 1.402 50 30 ADEARN C#CCOc1ccc(N)cc1 9239338 166030144 /nfs/dbraw/zinc/03/01/44/166030144.db2.gz FPLSLCJCSKFAMA-UHFFFAOYSA-N 0 0 147.177 1.281 50 30 in-vitro ADEARN C#CCOc1ccc(CO)cc1 20031069 166030158 /nfs/dbraw/zinc/03/01/58/166030158.db2.gz CBHDWENGPCIVJE-UHFFFAOYSA-N 0 0 162.188 1.191 50 30 in-vitro ADEARN C#CCOc1c(C=O)cccc1OC 8495257 166030235 /nfs/dbraw/zinc/03/02/35/166030235.db2.gz HPZRUPFWAKAIAN-UHFFFAOYSA-N 0 0 190.198 1.520 50 30 in-vitro ADEARN C#CCOc1ccc(C#N)cc1 2555844 166030285 /nfs/dbraw/zinc/03/02/85/166030285.db2.gz NTMNTKKDAFBUSM-UHFFFAOYSA-N 0 0 157.172 1.570 50 30 ADEARN C#CCOc1cc(CO)ccc1OC 2585598 166030366 /nfs/dbraw/zinc/03/03/66/166030366.db2.gz QKVSCPSJMJSZQL-UHFFFAOYSA-N 0 0 192.214 1.200 50 30 ADEARN C#CCOc1cccc(OC)c1 39280510 166030382 /nfs/dbraw/zinc/03/03/82/166030382.db2.gz BBWUXCBYJNMFCS-UHFFFAOYSA-N 0 0 162.188 1.707 50 30 in-vitro ADEARN C#CCOc1cccc(C=O)c1 4487618 166030387 /nfs/dbraw/zinc/03/03/87/166030387.db2.gz CYAQTWGCPCRKJT-UHFFFAOYSA-N 0 0 160.172 1.511 50 30 in-vitro ADEARN C#CCOc1ccccc1C#N 19437468 166030395 /nfs/dbraw/zinc/03/03/95/166030395.db2.gz NUSJHOMNCFIHFI-UHFFFAOYSA-N 0 0 157.172 1.570 50 30 in-vitro ADEARN C#CCOc1ccccc1[C@H](C)O 35627180 166030440 /nfs/dbraw/zinc/03/04/40/166030440.db2.gz QTOVVJFIHYZSQK-VIFPVBQESA-N 0 0 176.215 1.752 50 30 in-vitro ADEARN C#CCOc1ccc([N+](=O)[O-])cc1 4838494 166030486 /nfs/dbraw/zinc/03/04/86/166030486.db2.gz TXSHDUNPZCVHHF-UHFFFAOYSA-N 0 0 177.159 1.607 50 30 in-vitro ADEARN C#CCOc1ccccc1 2169051 166030628 /nfs/dbraw/zinc/03/06/28/166030628.db2.gz AIQRJSXKXVZCJO-UHFFFAOYSA-N 0 0 132.162 1.699 50 30 in-vitro ADEARN C#CCOc1ccc([C@@H](C)O)cc1 35626418 166030669 /nfs/dbraw/zinc/03/06/69/166030669.db2.gz XNUBHWKDHQFGOM-SECBINFHSA-N 0 0 176.215 1.752 50 30 in-vitro ADEARN C#CCOc1ccc(C(=O)OC)cc1 34770536 166030762 /nfs/dbraw/zinc/03/07/62/166030762.db2.gz XKJNBFLFMDCBOH-UHFFFAOYSA-N 0 0 190.198 1.485 50 30 ADEARN C#CCOc1cccc(O)c1 34962463 166030773 /nfs/dbraw/zinc/03/07/73/166030773.db2.gz FTDMYZWKKGITHT-UHFFFAOYSA-N 0 0 148.161 1.404 50 30 in-vitro ADEARN C#CCOc1ccccc1F 34165450 166030774 /nfs/dbraw/zinc/03/07/74/166030774.db2.gz NYPHWSBGBCOPCM-UHFFFAOYSA-N 0 0 150.152 1.838 50 30 in-vitro ADEARN C#CCOc1ccccc1[C@@H](C)O 35627181 166030780 /nfs/dbraw/zinc/03/07/80/166030780.db2.gz QTOVVJFIHYZSQK-SECBINFHSA-N 0 0 176.215 1.752 50 30 in-vitro ADEARN C#CCOc1ccccc1O 1639886 166030800 /nfs/dbraw/zinc/03/08/00/166030800.db2.gz XSFWCIBEJZADAF-UHFFFAOYSA-N 0 0 148.161 1.404 50 30 in-vitro ADEARN C#CC[C@@](C)(O)CCCC 38948746 166031006 /nfs/dbraw/zinc/03/10/06/166031006.db2.gz VWNNGOBVFMFPNE-SECBINFHSA-N 0 0 140.226 1.951 50 30 ADEARN C#CC[C@@H](O)C(Cl)(Cl)Cl 71773074 166031262 /nfs/dbraw/zinc/03/12/62/166031262.db2.gz YIAXMOWTDZGCTK-SCSAIBSYSA-N 0 0 187.453 1.741 50 30 ADEARN C#CC[C@@H](O)c1ccccn1 39050231 166031570 /nfs/dbraw/zinc/03/15/70/166031570.db2.gz NVDVCNWQHHSEGQ-SECBINFHSA-N 0 0 147.177 1.138 50 30 in-vitro ADEARN C#CC[C@@H](CC)C(=O)OC 75421389 166031626 /nfs/dbraw/zinc/03/16/26/166031626.db2.gz CCQFREPVZHZBCU-SSDOTTSWSA-N 0 0 140.182 1.209 50 30 in-vitro ADEARN C#CC[C@@](C)(O)CC 63076744 166031711 /nfs/dbraw/zinc/03/17/11/166031711.db2.gz DQZBGZSZYNWHEP-ZETCQYMHSA-N 0 0 112.172 1.171 50 30 in-vitro ADEARN C#CCSc1ccc([N+](=O)[O-])cn1 12336425 166031802 /nfs/dbraw/zinc/03/18/02/166031802.db2.gz NKFUQQMUNDFNHX-UHFFFAOYSA-N 0 0 194.215 1.715 50 30 ADEARN C#CC[C@@](C)(O)c1cccs1 57218594 166031914 /nfs/dbraw/zinc/03/19/14/166031914.db2.gz FRDXQRCETRRHQG-SECBINFHSA-N 0 0 166.245 1.979 50 30 in-vitro ADEARN C#CCSc1nnc(CCC)[nH]1 5854863 166032404 /nfs/dbraw/zinc/03/24/04/166032404.db2.gz PERRCTPFQHJTJG-UHFFFAOYSA-N 0 0 181.264 1.483 50 30 ADEARN C#CC[C@H](CC)C(=O)OC 75421388 166032530 /nfs/dbraw/zinc/03/25/30/166032530.db2.gz CCQFREPVZHZBCU-ZETCQYMHSA-N 0 0 140.182 1.209 50 30 in-vitro ADEARN C#CC[C@@H](O)C(C)C 51074419 166032635 /nfs/dbraw/zinc/03/26/35/166032635.db2.gz UIOBNJCNIYKHRJ-SSDOTTSWSA-N 0 0 112.172 1.027 50 30 in-vitro ADEARN C#CC[C@@H](O)C(C)(C)C 36447762 166032696 /nfs/dbraw/zinc/03/26/96/166032696.db2.gz LXTKFMYMEUWRJA-SSDOTTSWSA-N 0 0 126.199 1.417 50 30 in-vitro ADEARN C#CC[C@@H](O)c1ccccc1 2390319 166032835 /nfs/dbraw/zinc/03/28/35/166032835.db2.gz WBUZTCYOCCUTDV-SNVBAGLBSA-N 0 0 146.189 1.743 50 30 in-vitro ADEARN C#CC[Si](C)(C)C 169743291 166033346 /nfs/dbraw/zinc/03/33/46/166033346.db2.gz ULYLMHUHFUQKOE-UHFFFAOYSA-N 0 0 112.248 1.958 50 30 ADEARN C#CC[C@H](O)C(C)C 36437471 166033390 /nfs/dbraw/zinc/03/33/90/166033390.db2.gz UIOBNJCNIYKHRJ-ZETCQYMHSA-N 0 0 112.172 1.027 50 30 in-vitro ADEARN C#CC[C@H](O)C(Cl)(Cl)Cl 71773073 166033443 /nfs/dbraw/zinc/03/34/43/166033443.db2.gz YIAXMOWTDZGCTK-BYPYZUCNSA-N 0 0 187.453 1.741 50 30 ADEARN C#CC[C@H](O)C(C)(C)C 36447763 166033477 /nfs/dbraw/zinc/03/34/77/166033477.db2.gz LXTKFMYMEUWRJA-ZETCQYMHSA-N 0 0 126.199 1.417 50 30 in-vitro ADEARN C#CC[C@H](O)c1ccccc1 12361905 166033480 /nfs/dbraw/zinc/03/34/80/166033480.db2.gz WBUZTCYOCCUTDV-JTQLQIEISA-N 0 0 146.189 1.743 50 30 in-vitro ADEARN C#CCn1c(=N)sc2ccccc21 28526014 166033901 /nfs/dbraw/zinc/03/39/01/166033901.db2.gz PQPZPXLJTWLWNA-UHFFFAOYSA-N 0 0 188.255 1.815 50 30 ADEARN C#CCc1ccccc1 2504704 166034210 /nfs/dbraw/zinc/03/42/10/166034210.db2.gz NGKSKVYWPINGLI-UHFFFAOYSA-N 0 0 116.163 1.862 50 30 in-vitro ADEARN C#CCn1c(=O)cc(C)c2ccccc21 1394027 166034375 /nfs/dbraw/zinc/03/43/75/166034375.db2.gz RVJVZPNNCOYQLZ-UHFFFAOYSA-N 0 0 197.237 1.943 50 30 ADEARN C#CC[C@](C)(O)CCCC 2570028 166034735 /nfs/dbraw/zinc/03/47/35/166034735.db2.gz VWNNGOBVFMFPNE-VIFPVBQESA-N 0 0 140.226 1.951 50 30 ADEARN C#CC[C@](C)(O)CC 63076745 166034825 /nfs/dbraw/zinc/03/48/25/166034825.db2.gz DQZBGZSZYNWHEP-SSDOTTSWSA-N 0 0 112.172 1.171 50 30 in-vitro ADEARN C#CC[C@H](O)c1ccccn1 39050238 166035023 /nfs/dbraw/zinc/03/50/23/166035023.db2.gz NVDVCNWQHHSEGQ-VIFPVBQESA-N 0 0 147.177 1.138 50 30 in-vitro ADEARN C#CC[C@](C)(O)c1cccs1 57218595 166035093 /nfs/dbraw/zinc/03/50/93/166035093.db2.gz FRDXQRCETRRHQG-VIFPVBQESA-N 0 0 166.245 1.979 50 30 in-vitro ADEARN C#CSc1ccc(CO)cc1 96300580 166035357 /nfs/dbraw/zinc/03/53/57/166035357.db2.gz RDDKZTZGQNMEQJ-UHFFFAOYSA-N 0 0 164.229 1.862 50 30 in-vitro ADEARN C#CCn1nnc2ccccc21 135742 166035388 /nfs/dbraw/zinc/03/53/88/166035388.db2.gz HGIJKQXOOIWWGO-UHFFFAOYSA-N 0 0 157.176 1.065 50 30 ADEARN C#CCn1c(C)nc2ccccc21 337481 166035475 /nfs/dbraw/zinc/03/54/75/166035475.db2.gz BVJTXVFAGWQFSW-UHFFFAOYSA-N 0 0 170.215 1.978 50 30 in-vitro ADEARN C#CCn1cc(Cl)cn1 42012039 166035486 /nfs/dbraw/zinc/03/54/86/166035486.db2.gz ADZNTQDIKOAPEK-UHFFFAOYSA-N 0 0 140.573 1.170 50 30 in-vitro ADEARN C#CCn1ccc(C(F)(F)F)n1 2556148 166035540 /nfs/dbraw/zinc/03/55/40/166035540.db2.gz OEYLEMYQSLILPI-UHFFFAOYSA-N 0 0 174.125 1.535 50 30 ADEARN C#CCn1c(CO)nc2ccccc21 1424697 166035555 /nfs/dbraw/zinc/03/55/55/166035555.db2.gz YGFIZWCDNCGTKT-UHFFFAOYSA-N 0 0 186.214 1.162 50 30 ADEARN C#CS(=O)(=O)c1ccc(C)cc1 395611 166035575 /nfs/dbraw/zinc/03/55/75/166035575.db2.gz FTHKWIMQNXVEHW-UHFFFAOYSA-N 0 0 180.228 1.359 50 30 in-vitro ADEARN C#CCn1ccnc1CC 42420126 166035603 /nfs/dbraw/zinc/03/56/03/166035603.db2.gz MXIPOAISZOJGDX-UHFFFAOYSA-N 0 0 134.182 1.079 50 30 in-vitro ADEARN C#CCn1cnc(Cl)c1Cl 2543584 166035643 /nfs/dbraw/zinc/03/56/43/166035643.db2.gz XHUCTCULSMXPRZ-UHFFFAOYSA-N 0 0 175.018 1.823 50 30 ADEARN C#CCn1cnc2ccccc21 2453729 166035768 /nfs/dbraw/zinc/03/57/68/166035768.db2.gz MITDXNUXOAYFGC-UHFFFAOYSA-N 0 0 156.188 1.670 50 30 in-vitro ADEARN C#CCn1c(C)cc(C=O)c1C 36333666 166035808 /nfs/dbraw/zinc/03/58/08/166035808.db2.gz GJNONOSVOIZENK-UHFFFAOYSA-N 0 0 161.204 1.551 50 30 ADEARN C#CP(=O)(OCC)OCC 2391211 166035838 /nfs/dbraw/zinc/03/58/38/166035838.db2.gz GMXXBEBLTQMGCL-UHFFFAOYSA-N 0 0 162.125 1.843 50 30 ADEARN C#CCn1cnc2ccccc2c1=O 491460 166035881 /nfs/dbraw/zinc/03/58/81/166035881.db2.gz RVWFESXIVOHRKV-UHFFFAOYSA-N 0 0 184.198 1.030 50 30 ADEARN C#CCn1c(C)ccc1C 36333683 166035926 /nfs/dbraw/zinc/03/59/26/166035926.db2.gz AJIBIWLTIDNRGY-UHFFFAOYSA-N 0 0 133.194 1.738 50 30 in-vitro ADEARN C#CCn1cccc1 32165472 166036040 /nfs/dbraw/zinc/03/60/40/166036040.db2.gz YSCMCDMJXLRCAB-UHFFFAOYSA-N 0 0 105.140 1.121 50 30 in-vitro ADEARN C#CCn1nc(C)cc1C 1505283 166036059 /nfs/dbraw/zinc/03/60/59/166036059.db2.gz IOGBTEWONLZEOO-UHFFFAOYSA-N 0 0 134.182 1.133 50 30 in-vitro ADEARN C#CCn1nc(C)c(C)c1C 42012044 166036123 /nfs/dbraw/zinc/03/61/23/166036123.db2.gz WJNCFXQQBCOBRY-UHFFFAOYSA-N 0 0 148.209 1.442 50 30 in-vitro ADEARN C#CCn1cc(Br)cn1 38074765 166036137 /nfs/dbraw/zinc/03/61/37/166036137.db2.gz VKVGABDMBUBOFQ-UHFFFAOYSA-N 0 0 185.024 1.279 50 30 in-vitro ADEARN C#C[C@@](C)(CC)OC(C)=O 1687030 166036427 /nfs/dbraw/zinc/03/64/27/166036427.db2.gz DTLIDVRKEFPSGM-QMMMGPOBSA-N 0 0 140.182 1.351 50 30 ADEARN C#C[C@@](C)(O)CCC(C)C 1733764 166036470 /nfs/dbraw/zinc/03/64/70/166036470.db2.gz COWFALGRNJAHKW-SECBINFHSA-N 0 0 140.226 1.807 50 30 in-vitro ADEARN C#C[C@@H]1CCCCN1C(C)=O 39048785 166036483 /nfs/dbraw/zinc/03/64/83/166036483.db2.gz GTJWFTSLKATWSH-SECBINFHSA-N 0 0 151.209 1.021 50 30 in-vitro ADEARN C#C[C@@](/C=C/Cl)(CC)OC(N)=O 16892711 166036485 /nfs/dbraw/zinc/03/64/85/166036485.db2.gz FCCBKWLMYXVTGQ-GJIOHYHPSA-N 0 0 187.626 1.616 50 30 ADEARN C#C[C@@](O)(CC)c1ccccc1 38282209 166036516 /nfs/dbraw/zinc/03/65/16/166036516.db2.gz OBZUGNGWNBQMLU-LLVKDONJSA-N 0 0 160.216 1.917 50 30 in-vitro ADEARN C#C[C@@]1(O)CCCC[C@H]1C 1670138 166036529 /nfs/dbraw/zinc/03/65/29/166036529.db2.gz PMCQAVDMFZFUEH-RKDXNWHRSA-N 0 0 138.210 1.561 50 30 ADEARN C#C[C@@](C)(O)CCCC 2168949 166036700 /nfs/dbraw/zinc/03/67/00/166036700.db2.gz KHKXRZKMAVADSE-MRVPVSSYSA-N 0 0 126.199 1.561 50 30 ADEARN C#C[C@H](C)OC(C)(C)C 4973951 166036734 /nfs/dbraw/zinc/03/67/34/166036734.db2.gz FIQFHOBKZSUGLM-ZETCQYMHSA-N 0 0 126.199 1.823 50 30 ADEARN C#C[C@@](C)(O)CC(C)C 1075967 166036744 /nfs/dbraw/zinc/03/67/44/166036744.db2.gz NECRQCBKTGZNMH-MRVPVSSYSA-N 0 0 126.199 1.417 50 30 ADEARN C#C[C@@](C)(O)c1ccccc1 2140964 166036752 /nfs/dbraw/zinc/03/67/52/166036752.db2.gz KSLSOBUAIFEGLT-SNVBAGLBSA-N 0 0 146.189 1.527 50 30 ADEARN C#C[C@@H]1CCCCO1 37628870 166036757 /nfs/dbraw/zinc/03/67/57/166036757.db2.gz ZKTKNSXLODIMFZ-SSDOTTSWSA-N 0 0 110.156 1.189 50 30 in-vitro ADEARN C#C[C@H](C)OC(=O)c1ccc(C#N)cc1 71921492 166036846 /nfs/dbraw/zinc/03/68/46/166036846.db2.gz KMCDUAPMROLCOC-VIFPVBQESA-N 0 0 199.209 1.737 50 30 ADEARN C#C[C@@](C)(O)c1cccc(F)c1 12955509 166037122 /nfs/dbraw/zinc/03/71/22/166037122.db2.gz OUKNBKQFUNTLNT-SNVBAGLBSA-N 0 0 164.179 1.666 50 30 ADEARN C#C[C@H](C)N1C(=O)c2ccccc2C1=O 32222592 166037229 /nfs/dbraw/zinc/03/72/29/166037229.db2.gz SOGVFRFVTCHCLD-QMMMGPOBSA-N 0 0 199.209 1.304 50 30 in-vitro ADEARN C#C[C@H](C)Oc1ccc(CO)cc1 96300668 166037233 /nfs/dbraw/zinc/03/72/33/166037233.db2.gz QNQCTTCIVXSJLP-VIFPVBQESA-N 0 0 176.215 1.579 50 30 in-vitro ADEARN C#C[C@H](C)O[C@@H]1CCCCO1 32230330 166037306 /nfs/dbraw/zinc/03/73/06/166037306.db2.gz NCRMIONWUHXVIT-DTWKUNHWSA-N 0 0 154.209 1.551 50 30 ADEARN C#C[C@@](C)(O)CCC 1235106 166037324 /nfs/dbraw/zinc/03/73/24/166037324.db2.gz DTGUZRPEDLHAAO-SSDOTTSWSA-N 0 0 112.172 1.171 50 30 ADEARN C#C[C@H](CC)Oc1ccc(CO)cc1 96300674 166037359 /nfs/dbraw/zinc/03/73/59/166037359.db2.gz CWORSBWWXCQBSJ-LLVKDONJSA-N 0 0 190.242 1.970 50 30 in-vitro ADEARN C#C[C@@H]1CCCOC1 91365482 166037368 /nfs/dbraw/zinc/03/73/68/166037368.db2.gz DTLSLEAJHZFBHX-SSDOTTSWSA-N 0 0 110.156 1.046 50 30 ADEARN C#C[C@@H]1CCCC[C@H]1O 35939979 166037393 /nfs/dbraw/zinc/03/73/93/166037393.db2.gz KNVOCSQDAIHOPP-HTQZYQBOSA-N 0 0 124.183 1.171 50 30 ADEARN C#C[C@@](C)(O)CCCC(C)(C)OC 2025129 166037396 /nfs/dbraw/zinc/03/73/96/166037396.db2.gz MRVYXSMGQBQJHH-LLVKDONJSA-N 0 0 184.279 1.966 50 30 ADEARN C#C[C@@](C)(O)C(C)C 1596794 166037420 /nfs/dbraw/zinc/03/74/20/166037420.db2.gz DZNLEQBXXLGELU-SSDOTTSWSA-N 0 0 112.172 1.027 50 30 in-vitro ADEARN C#C[C@@](C)(O)CCCC(C)(C)O 5356281 166037487 /nfs/dbraw/zinc/03/74/87/166037487.db2.gz JJRIKWAHJMMDSF-SNVBAGLBSA-N 0 0 170.252 1.312 50 30 ADEARN C#C[C@@](C)(CC)[NH2+]CC(=O)C(C)(C)C 34929097 166037494 /nfs/dbraw/zinc/03/74/94/166037494.db2.gz LMLIKYMSVRJDOZ-LBPRGKRZSA-N 0 0 195.306 1.993 50 30 ADEARN C#C[C@H](C)O[C@H]1CCCCO1 32230334 166037509 /nfs/dbraw/zinc/03/75/09/166037509.db2.gz NCRMIONWUHXVIT-IUCAKERBSA-N 0 0 154.209 1.551 50 30 ADEARN C#C[C@@](C)(O)c1ccccc1F 12955519 166037820 /nfs/dbraw/zinc/03/78/20/166037820.db2.gz OLJDZKKBLLNDGJ-SNVBAGLBSA-N 0 0 164.179 1.666 50 30 ADEARN C#C[C@@H]1CCN(C(=O)OC(C)(C)C)C1 75629397 166037905 /nfs/dbraw/zinc/03/79/05/166037905.db2.gz KTDGOUSDBBFBRO-SECBINFHSA-N 0 0 195.262 1.877 50 30 in-vitro ADEARN C#C[C@@](C)(O)c1ccc(F)cc1 12955526 166038063 /nfs/dbraw/zinc/03/80/63/166038063.db2.gz JEHIMMYBAYPVHN-SNVBAGLBSA-N 0 0 164.179 1.666 50 30 ADEARN C#C[C@@H](OC(N)=O)c1ccccc1 16090792 166038113 /nfs/dbraw/zinc/03/81/13/166038113.db2.gz MTTYXGPMZKRTCI-SECBINFHSA-N 0 0 175.187 1.456 50 30 in-man ADEARN C#C[C@@](C)(O)CCC=C 1656303 166038125 /nfs/dbraw/zinc/03/81/25/166038125.db2.gz PVJVUJJZSINIGV-MRVPVSSYSA-N 0 0 124.183 1.337 50 30 ADEARN C#C[C@@](C)(O)Cc1ccccc1 1235102 166038147 /nfs/dbraw/zinc/03/81/47/166038147.db2.gz MAIHLXPPVKYYMW-LLVKDONJSA-N 0 0 160.216 1.613 50 30 ADEARN C#C[C@@](C)(O)C(C)(C)C 2044940 166038176 /nfs/dbraw/zinc/03/81/76/166038176.db2.gz XXWIEGOAVMLISY-MRVPVSSYSA-N 0 0 126.199 1.417 50 30 ADEARN C#C[C@H](C)NC(=O)OC(C)(C)C 34413431 166038201 /nfs/dbraw/zinc/03/82/01/166038201.db2.gz AMWSEGBTTPQUKW-ZETCQYMHSA-N 0 0 169.224 1.533 50 30 in-vitro ADEARN C#C[C@@H]1CCCC[C@@H]1O 35939977 166038220 /nfs/dbraw/zinc/03/82/20/166038220.db2.gz KNVOCSQDAIHOPP-SFYZADRCSA-N 0 0 124.183 1.171 50 30 ADEARN C#C[C@@](C)(O)c1ccc(C)cc1 36360310 166038235 /nfs/dbraw/zinc/03/82/35/166038235.db2.gz LVFAZESDNYAJTH-LLVKDONJSA-N 0 0 160.216 1.836 50 30 ADEARN C#C[C@@H]1CCCC(=O)C1 196353431 166038246 /nfs/dbraw/zinc/03/82/46/166038246.db2.gz MXEXGWVDPLEEMV-SSDOTTSWSA-N 0 0 122.167 1.379 50 30 ADEARN C#C[C@@](C)(O)CC/C=C(\C)CO 25624144 166038265 /nfs/dbraw/zinc/03/82/65/166038265.db2.gz RXWGDTVJGRJDLD-OLKPEBQYSA-N 0 0 168.236 1.089 50 30 ADEARN C#C[C@](C)(O)c1ccc(C)cc1 36360311 166038347 /nfs/dbraw/zinc/03/83/47/166038347.db2.gz LVFAZESDNYAJTH-NSHDSACASA-N 0 0 160.216 1.836 50 30 ADEARN C#C[C@](C)(O)c1cccc(F)c1 12955514 166038396 /nfs/dbraw/zinc/03/83/96/166038396.db2.gz OUKNBKQFUNTLNT-JTQLQIEISA-N 0 0 164.179 1.666 50 30 ADEARN C#C[C@](C)(O)CCC 1235107 166038462 /nfs/dbraw/zinc/03/84/62/166038462.db2.gz DTGUZRPEDLHAAO-ZETCQYMHSA-N 0 0 112.172 1.171 50 30 ADEARN C#C[C@H](O)c1ccc(OC)cc1 5733490 166038472 /nfs/dbraw/zinc/03/84/72/166038472.db2.gz NJWJWMOLQUOFJR-JTQLQIEISA-N 0 0 162.188 1.362 50 30 in-vitro ADEARN C#C[C@H](O)COc1cccc(Cl)c1 12359071 166038490 /nfs/dbraw/zinc/03/84/90/166038490.db2.gz CEZMXOXWZYDVOU-VIFPVBQESA-N 0 0 196.633 1.713 50 30 ADEARN C#C[C@](C)(O)CCCC(C)(C)OC 2025133 166038545 /nfs/dbraw/zinc/03/85/45/166038545.db2.gz MRVYXSMGQBQJHH-NSHDSACASA-N 0 0 184.279 1.966 50 30 ADEARN C#C[C@H](O)CCCCC 2030991 166038570 /nfs/dbraw/zinc/03/85/70/166038570.db2.gz VUGRNZHKYVHZSN-QMMMGPOBSA-N 0 0 126.199 1.561 50 30 in-vitro ADEARN C#C[C@H](O)C(C)(C)C 8557070 166038577 /nfs/dbraw/zinc/03/85/77/166038577.db2.gz ILPLTEOGHOQFHJ-LURJTMIESA-N 0 0 112.172 1.027 50 30 ADEARN C#C[C@](C)(O)CC(C)C 1075968 166038601 /nfs/dbraw/zinc/03/86/01/166038601.db2.gz NECRQCBKTGZNMH-QMMMGPOBSA-N 0 0 126.199 1.417 50 30 ADEARN C#C[C@H](O)c1ccccc1 2038031 166038660 /nfs/dbraw/zinc/03/86/60/166038660.db2.gz UIGLAZDLBZDVBL-VIFPVBQESA-N 0 0 132.162 1.353 50 30 in-vitro ADEARN C#C[C@](C)(O)Cc1ccccc1 1235101 166038679 /nfs/dbraw/zinc/03/86/79/166038679.db2.gz MAIHLXPPVKYYMW-NSHDSACASA-N 0 0 160.216 1.613 50 30 ADEARN C#C[C@H](O)Cc1ccccc1 21998490 166038722 /nfs/dbraw/zinc/03/87/22/166038722.db2.gz OCGGBKUCKYBJSC-JTQLQIEISA-N 0 0 146.189 1.223 50 30 in-vitro ADEARN C#C[C@](C)(O)CCC(C)C 2042281 166038738 /nfs/dbraw/zinc/03/87/38/166038738.db2.gz COWFALGRNJAHKW-VIFPVBQESA-N 0 0 140.226 1.807 50 30 in-vitro ADEARN C#C[C@](C)(CC)OC(C)=O 5599161 166038747 /nfs/dbraw/zinc/03/87/47/166038747.db2.gz DTLIDVRKEFPSGM-MRVPVSSYSA-N 0 0 140.182 1.351 50 30 ADEARN C#C[C@H](O)CC(C)C 5227368 166038799 /nfs/dbraw/zinc/03/87/99/166038799.db2.gz NTNUBJHPRAMQPC-ZETCQYMHSA-N 0 0 112.172 1.027 50 30 in-vitro ADEARN C#C[C@H](O)c1cccc([N+](=O)[O-])c1 1575632 166039026 /nfs/dbraw/zinc/03/90/26/166039026.db2.gz WACRSIOBIWTUMX-VIFPVBQESA-N 0 0 177.159 1.261 50 30 ADEARN C#C[C@](C)(O)CCCC(C)(C)O 5356386 166039107 /nfs/dbraw/zinc/03/91/07/166039107.db2.gz JJRIKWAHJMMDSF-JTQLQIEISA-N 0 0 170.252 1.312 50 30 ADEARN C#C[C@H](O)CCc1ccccc1 38665440 166039154 /nfs/dbraw/zinc/03/91/54/166039154.db2.gz RGYWMXFWIZGWSF-NSHDSACASA-N 0 0 160.216 1.613 50 30 ADEARN C#C[C@H](O)[C@@H](C)CCC 12419282 166039213 /nfs/dbraw/zinc/03/92/13/166039213.db2.gz WONUPNLSAKXVSN-YUMQZZPRSA-N 0 0 126.199 1.417 50 30 ADEARN C#C[C@H]1CCCOC1 91365483 166039228 /nfs/dbraw/zinc/03/92/28/166039228.db2.gz DTLSLEAJHZFBHX-ZETCQYMHSA-N 0 0 110.156 1.046 50 30 ADEARN C#C[C@](C)(O)c1ccc(F)cc1 12955529 166039229 /nfs/dbraw/zinc/03/92/29/166039229.db2.gz JEHIMMYBAYPVHN-JTQLQIEISA-N 0 0 164.179 1.666 50 30 ADEARN C#C[C@](C)(O)CC/C=C(\C)CO 25624138 166039237 /nfs/dbraw/zinc/03/92/37/166039237.db2.gz RXWGDTVJGRJDLD-ZKXNXJMVSA-N 0 0 168.236 1.089 50 30 ADEARN C#C[C@H](O)c1cccc(F)c1 34550141 166039243 /nfs/dbraw/zinc/03/92/43/166039243.db2.gz ZVCCBLHUZGVITQ-VIFPVBQESA-N 0 0 150.152 1.492 50 30 ADEARN C#C[C@H](O)c1ccc(C)cc1 21998409 166039250 /nfs/dbraw/zinc/03/92/50/166039250.db2.gz QNRVVPCYHOFMFO-JTQLQIEISA-N 0 0 146.189 1.662 50 30 ADEARN C#C[C@H](O)[C@H](C)CCC 12419279 166039256 /nfs/dbraw/zinc/03/92/56/166039256.db2.gz WONUPNLSAKXVSN-SFYZADRCSA-N 0 0 126.199 1.417 50 30 ADEARN C#C[C@](C)(O)CCC=C 2563329 166039284 /nfs/dbraw/zinc/03/92/84/166039284.db2.gz PVJVUJJZSINIGV-QMMMGPOBSA-N 0 0 124.183 1.337 50 30 ADEARN C#C[C@H](O)CCCC 4283778 166039285 /nfs/dbraw/zinc/03/92/85/166039285.db2.gz SHSFXAVQBIEYMK-ZETCQYMHSA-N 0 0 112.172 1.171 50 30 in-vitro ADEARN C#C[C@](O)(CC)c1ccccc1 38282208 166039298 /nfs/dbraw/zinc/03/92/98/166039298.db2.gz OBZUGNGWNBQMLU-NSHDSACASA-N 0 0 160.216 1.917 50 30 ADEARN C#C[C@](C)(O)C(C)C 2042603 166039344 /nfs/dbraw/zinc/03/93/44/166039344.db2.gz DZNLEQBXXLGELU-ZETCQYMHSA-N 0 0 112.172 1.027 50 30 in-vitro ADEARN C#C[C@H]1CCCCO1 37628872 166039358 /nfs/dbraw/zinc/03/93/58/166039358.db2.gz ZKTKNSXLODIMFZ-ZETCQYMHSA-N 0 0 110.156 1.189 50 30 in-vitro ADEARN C#C[C@H]1CCN(C(=O)OC(C)(C)C)C1 75629396 166039424 /nfs/dbraw/zinc/03/94/24/166039424.db2.gz KTDGOUSDBBFBRO-VIFPVBQESA-N 0 0 195.262 1.877 50 30 in-vitro ADEARN C#C[C@H]1CCCC[C@H]1O 35939980 166039432 /nfs/dbraw/zinc/03/94/32/166039432.db2.gz KNVOCSQDAIHOPP-JGVFFNPUSA-N 0 0 124.183 1.171 50 30 ADEARN C#C[C@](C)(O)CCCC 2168950 166039440 /nfs/dbraw/zinc/03/94/40/166039440.db2.gz KHKXRZKMAVADSE-QMMMGPOBSA-N 0 0 126.199 1.561 50 30 ADEARN C#C[C@H](O)C1CCCCC1 3642290 166039442 /nfs/dbraw/zinc/03/94/42/166039442.db2.gz CMJHRFATHWISFN-VIFPVBQESA-N 0 0 138.210 1.561 50 30 in-vitro ADEARN C#C[C@H](O)c1ccc(F)cc1 38265396 166039512 /nfs/dbraw/zinc/03/95/12/166039512.db2.gz JZJFKHHTWIWOOH-VIFPVBQESA-N 0 0 150.152 1.492 50 30 in-vitro ADEARN C#C[C@H]1CCCC(=O)C1 196353437 166039566 /nfs/dbraw/zinc/03/95/66/166039566.db2.gz MXEXGWVDPLEEMV-ZETCQYMHSA-N 0 0 122.167 1.379 50 30 ADEARN C#C[C@](/C=C/Cl)(CC)OC(N)=O 1867134 166039696 /nfs/dbraw/zinc/03/96/96/166039696.db2.gz FCCBKWLMYXVTGQ-HQZHTGGTSA-N 0 0 187.626 1.616 50 30 ADEARN C#C[C@](C)(O)c1ccccc1F 12955523 166039795 /nfs/dbraw/zinc/03/97/95/166039795.db2.gz OLJDZKKBLLNDGJ-JTQLQIEISA-N 0 0 164.179 1.666 50 30 ADEARN C#C[C@H](O)c1ccc(OC)c(OC)c1 409575 166039814 /nfs/dbraw/zinc/03/98/14/166039814.db2.gz QSTWINSINQGTDH-VIFPVBQESA-N 0 0 192.214 1.370 50 30 ADEARN C#C[C@](C)(O)c1ccccc1 1673128 166039874 /nfs/dbraw/zinc/03/98/74/166039874.db2.gz KSLSOBUAIFEGLT-JTQLQIEISA-N 0 0 146.189 1.527 50 30 ADEARN C#C[C@](C)(O)C(C)(C)C 1679513 166039969 /nfs/dbraw/zinc/03/99/69/166039969.db2.gz XXWIEGOAVMLISY-QMMMGPOBSA-N 0 0 126.199 1.417 50 30 ADEARN C#C[C@H](OC(N)=O)c1ccccc1 125 166039984 /nfs/dbraw/zinc/03/99/84/166039984.db2.gz MTTYXGPMZKRTCI-VIFPVBQESA-N 0 0 175.187 1.456 50 30 in-man ADEARN C#C[C@H]1CCCC[C@@H]1O 35939978 166040015 /nfs/dbraw/zinc/04/00/15/166040015.db2.gz KNVOCSQDAIHOPP-YUMQZZPRSA-N 0 0 124.183 1.171 50 30 ADEARN C#Cc1cc(F)c(N)c(F)c1 36533533 166040228 /nfs/dbraw/zinc/04/02/28/166040228.db2.gz QGXKGXSOQYMBCK-UHFFFAOYSA-N 0 0 153.131 1.528 50 30 in-vitro ADEARN C#Cc1cc(OC)c2c(c1)OCO2 65336735 166040295 /nfs/dbraw/zinc/04/02/95/166040295.db2.gz QKTVSIFOMSLCAY-UHFFFAOYSA-N 0 0 176.171 1.405 50 30 ADEARN C#Cc1ccc(N(C)C)cc1 2534480 166040384 /nfs/dbraw/zinc/04/03/84/166040384.db2.gz ZWMAYLMVFSCMMS-UHFFFAOYSA-N 0 0 145.205 1.734 50 30 ADEARN C#Cc1cc(C)ccn1 42384114 166040388 /nfs/dbraw/zinc/04/03/88/166040388.db2.gz CHNFBIGZXCEXGH-UHFFFAOYSA-N 0 0 117.151 1.371 50 30 ADEARN C#Cc1ccc(CO)cc1 2548215 166040455 /nfs/dbraw/zinc/04/04/55/166040455.db2.gz QCZORVSTESPHCO-UHFFFAOYSA-N 0 0 132.162 1.160 50 30 in-vitro ADEARN C#Cc1ccc(C(=O)OCC)cc1 34579747 166040542 /nfs/dbraw/zinc/04/05/42/166040542.db2.gz CKAGLAFXBLZHAS-UHFFFAOYSA-N 0 0 174.199 1.845 50 30 in-vitro ADEARN C#Cc1ccc(N(C)C)nc1 95761558 166040596 /nfs/dbraw/zinc/04/05/96/166040596.db2.gz PFWBEVYJTRJBSQ-UHFFFAOYSA-N 0 0 146.193 1.129 50 30 ADEARN C#Cc1cc(F)cc(F)c1 2526549 166040625 /nfs/dbraw/zinc/04/06/25/166040625.db2.gz OTDGZDMGSFBZLI-UHFFFAOYSA-N 0 0 138.116 1.946 50 30 in-vitro ADEARN C#Cc1ccc(F)c(C#N)c1 87493439 166040629 /nfs/dbraw/zinc/04/06/29/166040629.db2.gz HMYHIKAXGAPRJL-UHFFFAOYSA-N 0 0 145.136 1.679 50 30 ADEARN C#Cc1ccc(C(C)=O)cc1 2541493 166040636 /nfs/dbraw/zinc/04/06/36/166040636.db2.gz WHFPFLKZXFBCSO-UHFFFAOYSA-N 0 0 144.173 1.871 50 30 ADEARN C#Cc1ccc(C=O)cc1 2548316 166040647 /nfs/dbraw/zinc/04/06/47/166040647.db2.gz BGMHQBQFJYJLBP-UHFFFAOYSA-N 0 0 130.146 1.480 50 30 in-vitro ADEARN C#Cc1cc(OC)cc(OC)c1 2513045 166040688 /nfs/dbraw/zinc/04/06/88/166040688.db2.gz HUSBBWQIJMRKLI-UHFFFAOYSA-N 0 0 162.188 1.685 50 30 in-vitro ADEARN C#Cc1ccc(N)cc1 2534484 166040698 /nfs/dbraw/zinc/04/06/98/166040698.db2.gz JXYITCJMBRETQX-UHFFFAOYSA-N 0 0 117.151 1.250 50 30 in-vitro ADEARN C#Cc1ccc(C(C)=O)cn1 169804191 166040729 /nfs/dbraw/zinc/04/07/29/166040729.db2.gz LPTODWJTDRYXJV-UHFFFAOYSA-N 0 0 145.161 1.266 50 30 ADEARN C#Cc1cc(C(F)(F)F)nn1C 253403604 166040759 /nfs/dbraw/zinc/04/07/59/166040759.db2.gz QEYBTDITCMOUCL-UHFFFAOYSA-N 0 0 174.125 1.420 50 30 ADEARN C#Cc1c(C)[nH]c(C(=O)OCC)c1C 339959 166040812 /nfs/dbraw/zinc/04/08/12/166040812.db2.gz ACJNBQSTNRQMAF-UHFFFAOYSA-N 0 0 191.230 1.790 50 30 biogenic ADEARN C#Cc1ccc(NC)cc1 36533585 166040844 /nfs/dbraw/zinc/04/08/44/166040844.db2.gz IKOHNQMAAVLTMH-UHFFFAOYSA-N 0 0 131.178 1.710 50 30 ADEARN C#Cc1ccc(N)c(C)c1 36533536 166040858 /nfs/dbraw/zinc/04/08/58/166040858.db2.gz WDNCVJZQRADJNX-UHFFFAOYSA-N 0 0 131.178 1.559 50 30 ADEARN C#Cc1ccc(NC(C)=O)nc1 91692417 166040892 /nfs/dbraw/zinc/04/08/92/166040892.db2.gz QEVXCIDPJKAEMG-UHFFFAOYSA-N 0 0 160.176 1.021 50 30 ADEARN C#Cc1cc(Br)ccn1 71864090 166040911 /nfs/dbraw/zinc/04/09/11/166040911.db2.gz IHWUEWABOVLRAW-UHFFFAOYSA-N 0 0 182.020 1.825 50 30 in-vitro ADEARN C#Cc1c(F)cccc1F 58626250 166040917 /nfs/dbraw/zinc/04/09/17/166040917.db2.gz BIFLARAADMSAQE-UHFFFAOYSA-N 0 0 138.116 1.946 50 30 in-vitro ADEARN C#CC1=CCC=C1 98177463 166040922 /nfs/dbraw/zinc/04/09/22/166040922.db2.gz YQQSBIZRAHYWNU-UHFFFAOYSA-N 0 0 89.117 1.387 50 30 ADEARN C#Cc1c(OC)cccc1OC 36533478 166040925 /nfs/dbraw/zinc/04/09/25/166040925.db2.gz SDMBIXSWLMFUFH-UHFFFAOYSA-N 0 0 162.188 1.685 50 30 in-vitro ADEARN C#Cc1ccc(CC#N)cc1 2548213 166040937 /nfs/dbraw/zinc/04/09/37/166040937.db2.gz CZUBOLAETAAHLA-UHFFFAOYSA-N 0 0 141.173 1.734 50 30 ADEARN C#Cc1ccc(Br)nc1 39365251 166040964 /nfs/dbraw/zinc/04/09/64/166040964.db2.gz WRORYOXBXUUDJL-UHFFFAOYSA-N 0 0 182.020 1.825 50 30 in-vitro ADEARN C#Cc1cc(C#N)ccc1OC 39089408 166040977 /nfs/dbraw/zinc/04/09/77/166040977.db2.gz YSQRMFKWXZQYBT-UHFFFAOYSA-N 0 0 157.172 1.548 50 30 ADEARN C#Cc1ccc(N)c(F)c1 36533535 166040988 /nfs/dbraw/zinc/04/09/88/166040988.db2.gz WVXFDKDQIWTWIN-UHFFFAOYSA-N 0 0 135.141 1.389 50 30 ADEARN C#C[Si](C)(C)C 169743081 166041016 /nfs/dbraw/zinc/04/10/16/166041016.db2.gz CWMFRHBXRUITQE-UHFFFAOYSA-N 0 0 98.221 1.497 50 30 ADEARN C#Cc1cc([N+](=O)[O-])ccc1F 39088234 166041060 /nfs/dbraw/zinc/04/10/60/166041060.db2.gz MUUOIQZAFWYPBG-UHFFFAOYSA-N 0 0 165.123 1.715 50 30 in-vitro ADEARN C#Cc1ccc(N)cc1Cl 36533527 166041065 /nfs/dbraw/zinc/04/10/65/166041065.db2.gz SPZVJMGWFQPCTP-UHFFFAOYSA-N 0 0 151.596 1.904 50 30 ADEARN C#Cc1ccc(F)c(C=O)c1 94986139 166041068 /nfs/dbraw/zinc/04/10/68/166041068.db2.gz QLROWFLLVGAIRS-UHFFFAOYSA-N 0 0 148.136 1.620 50 30 in-vitro ADEARN C#Cc1cc(C)ccc1N 32299734 166041079 /nfs/dbraw/zinc/04/10/79/166041079.db2.gz VCOACWPANOYCBP-UHFFFAOYSA-N 0 0 131.178 1.559 50 30 ADEARN C#Cc1cc(C(=O)OC)ccc1F 66325720 166041108 /nfs/dbraw/zinc/04/11/08/166041108.db2.gz PBNKQNYNVRQPJE-UHFFFAOYSA-N 0 0 178.162 1.594 50 30 in-vitro ADEARN C#Cc1ccc(F)cc1C=O 95828973 166041123 /nfs/dbraw/zinc/04/11/23/166041123.db2.gz ROFSWUCLZSEGKY-UHFFFAOYSA-N 0 0 148.136 1.620 50 30 in-vitro ADEARN C#C[Si](C)(C)c1ccccc1 170173265 166041144 /nfs/dbraw/zinc/04/11/44/166041144.db2.gz SSEAMHJAEFEPPK-UHFFFAOYSA-N 0 0 160.292 1.774 50 30 ADEARN C#Cc1cc(N)ccc1C 36533538 166041155 /nfs/dbraw/zinc/04/11/55/166041155.db2.gz PWLCLSPCHRYXHK-UHFFFAOYSA-N 0 0 131.178 1.559 50 30 in-vitro ADEARN C#Cc1ccc(NC(C)=O)cc1 73224461 166041162 /nfs/dbraw/zinc/04/11/62/166041162.db2.gz HZEDCCWIEHFCPL-UHFFFAOYSA-N 0 0 159.188 1.626 50 30 ADEARN C#Cc1ccc(Cl)nn1 95835378 166041170 /nfs/dbraw/zinc/04/11/70/166041170.db2.gz HSQKIWUBKOPOGK-UHFFFAOYSA-N 0 0 138.557 1.111 50 30 in-vitro ADEARN C#Cc1ccc(C#C)nc1 39048887 166041172 /nfs/dbraw/zinc/04/11/72/166041172.db2.gz XTNNSWWCUMBUHY-UHFFFAOYSA-N 0 0 127.146 1.044 50 30 ADEARN C#Cc1cc([N+](=O)[O-])ccc1OC 36533583 166041185 /nfs/dbraw/zinc/04/11/85/166041185.db2.gz CBPBUPVYLMUBQH-UHFFFAOYSA-N 0 0 177.159 1.585 50 30 ADEARN C#Cc1ccc(C#N)cc1OC 66054535 166041189 /nfs/dbraw/zinc/04/11/89/166041189.db2.gz RNXAVSCCJGNNQU-UHFFFAOYSA-N 0 0 157.172 1.548 50 30 in-vitro ADEARN C#Cc1c(C)nsc1N 95884092 166041198 /nfs/dbraw/zinc/04/11/98/166041198.db2.gz RYELGCMBQYBWFW-UHFFFAOYSA-N 0 0 138.195 1.015 50 30 in-vitro ADEARN C#Cc1ccc(F)nc1 49581937 166041227 /nfs/dbraw/zinc/04/12/27/166041227.db2.gz VOBVNAROKVDQSV-UHFFFAOYSA-N 0 0 121.114 1.202 50 30 in-vitro ADEARN C#Cc1c(C)nn(C)c1C 20030666 166041233 /nfs/dbraw/zinc/04/12/33/166041233.db2.gz LSZCMIHELJFHCK-UHFFFAOYSA-N 0 0 134.182 1.018 50 30 in-vitro ADEARN C#Cc1ccc(C(=O)OC)cc1 32299174 166041278 /nfs/dbraw/zinc/04/12/78/166041278.db2.gz JPGRSTBIEYGVNO-UHFFFAOYSA-N 0 0 160.172 1.455 50 30 ADEARN C#Cc1cc(Br)cnc1N 40448512 166041341 /nfs/dbraw/zinc/04/13/41/166041341.db2.gz MKIMFNOYJFCQRQ-UHFFFAOYSA-N 0 0 197.035 1.408 50 30 in-vitro ADEARN C#Cc1ccc(F)cn1 2384086 166041345 /nfs/dbraw/zinc/04/13/45/166041345.db2.gz KHCIVRLMGQEZPB-UHFFFAOYSA-N 0 0 121.114 1.202 50 30 in-vitro ADEARN C#Cc1ccc(F)c(N)c1 39325989 166041352 /nfs/dbraw/zinc/04/13/52/166041352.db2.gz NTSDAICHQULLSI-UHFFFAOYSA-N 0 0 135.141 1.389 50 30 ADEARN C#Cc1cc(F)ccc1F 62605351 166041451 /nfs/dbraw/zinc/04/14/51/166041451.db2.gz LKUGAEKNPIPMED-UHFFFAOYSA-N 0 0 138.116 1.946 50 30 in-vitro ADEARN C#Cc1ccc(C)cc1 2031142 166041482 /nfs/dbraw/zinc/04/14/82/166041482.db2.gz KSZVOXHGCKKOLL-UHFFFAOYSA-N 0 0 116.163 1.976 50 30 in-vitro ADEARN C#Cc1ccc(C#C)c(F)c1 59129138 166041498 /nfs/dbraw/zinc/04/14/98/166041498.db2.gz YIYXFCRHFWFTCK-UHFFFAOYSA-N 0 0 144.148 1.788 50 30 in-vitro ADEARN C#Cc1cc(OC)c(C#C)cc1OC 480039 166041506 /nfs/dbraw/zinc/04/15/06/166041506.db2.gz GAKLCCACADHPRY-UHFFFAOYSA-N 0 0 186.210 1.666 50 30 ADEARN C#Cc1ccc(F)cc1 2534483 166041550 /nfs/dbraw/zinc/04/15/50/166041550.db2.gz QXSWHQGIEKUBAS-UHFFFAOYSA-N 0 0 120.126 1.807 50 30 in-vitro ADEARN C#Cc1ccc(C#C)cc1 2149794 166041568 /nfs/dbraw/zinc/04/15/68/166041568.db2.gz MVLGANVFCMOJHR-UHFFFAOYSA-N 0 0 126.158 1.649 50 30 in-vitro ADEARN C#Cc1ccc(C=O)s1 39049206 166041604 /nfs/dbraw/zinc/04/16/04/166041604.db2.gz AOLOQUDYRSUFBE-UHFFFAOYSA-N 0 0 136.175 1.542 50 30 ADEARN C#Cc1cc(F)ccc1C=O 39049626 166041669 /nfs/dbraw/zinc/04/16/69/166041669.db2.gz KOLCSYHIVUAGEF-UHFFFAOYSA-N 0 0 148.136 1.620 50 30 ADEARN C#Cc1cc(Cl)cnc1N 14007240 166041707 /nfs/dbraw/zinc/04/17/07/166041707.db2.gz MJENWHNACWVDES-UHFFFAOYSA-N 0 0 152.584 1.299 50 30 ADEARN C#Cc1cc(C(=O)OCC)ccc1F 66325717 166041712 /nfs/dbraw/zinc/04/17/12/166041712.db2.gz DKPFCSFLUPNHIN-UHFFFAOYSA-N 0 0 192.189 1.984 50 30 in-vitro ADEARN C#Cc1ccc(F)c([N+](=O)[O-])c1 36533580 166041715 /nfs/dbraw/zinc/04/17/15/166041715.db2.gz NBVVOAKCJRYIAV-UHFFFAOYSA-N 0 0 165.123 1.715 50 30 ADEARN C#Cc1cc(F)ccc1N 34604176 166041717 /nfs/dbraw/zinc/04/17/17/166041717.db2.gz PYMOBOZQTNLAHX-UHFFFAOYSA-N 0 0 135.141 1.389 50 30 ADEARN C#Cc1cc(C)nc(C)c1 39048986 166041731 /nfs/dbraw/zinc/04/17/31/166041731.db2.gz GADAGOMYXYMHKZ-UHFFFAOYSA-N 0 0 131.178 1.680 50 30 ADEARN C#Cc1ccc(Cl)nc1 36533654 166041764 /nfs/dbraw/zinc/04/17/64/166041764.db2.gz PGLDMOFVMPWSEN-UHFFFAOYSA-N 0 0 137.569 1.716 50 30 in-vitro ADEARN C#Cc1ccc(C)cn1 39642419 166041778 /nfs/dbraw/zinc/04/17/78/166041778.db2.gz RENKQEMYPXHMKI-UHFFFAOYSA-N 0 0 117.151 1.371 50 30 in-vitro ADEARN C#Cc1ccc(F)cc1F 404197 166041785 /nfs/dbraw/zinc/04/17/85/166041785.db2.gz HRUJQXRGWQWYDH-UHFFFAOYSA-N 0 0 138.116 1.946 50 30 in-vitro ADEARN C#Cc1ccc(N)c(Cl)c1 36533528 166041797 /nfs/dbraw/zinc/04/17/97/166041797.db2.gz KGJRKZUOVFCSRJ-UHFFFAOYSA-N 0 0 151.596 1.904 50 30 ADEARN C#Cc1cc(C(=O)OC)ccc1C 66055217 166041834 /nfs/dbraw/zinc/04/18/34/166041834.db2.gz IJWDCLWLOGCXOQ-UHFFFAOYSA-N 0 0 174.199 1.763 50 30 in-vitro ADEARN C#Cc1cc([N+](=O)[O-])ccc1C 36533587 166041846 /nfs/dbraw/zinc/04/18/46/166041846.db2.gz SRKFXZQFDIEEDY-UHFFFAOYSA-N 0 0 161.160 1.885 50 30 ADEARN C#Cc1ccc(C)nc1 32297205 166041879 /nfs/dbraw/zinc/04/18/79/166041879.db2.gz NKVINJAPLKEYQS-UHFFFAOYSA-N 0 0 117.151 1.371 50 30 in-vitro ADEARN C#Cc1c(C)noc1C 86014420 166041887 /nfs/dbraw/zinc/04/18/87/166041887.db2.gz VRIFFHHNSRUZNX-UHFFFAOYSA-N 0 0 121.139 1.273 50 30 in-vitro ADEARN C#Cc1c(F)c(F)c(N)c(F)c1F 88611693 166041892 /nfs/dbraw/zinc/04/18/92/166041892.db2.gz QJIDXHJAWUUICJ-UHFFFAOYSA-N 0 0 189.111 1.807 50 30 in-vitro ADEARN C#Cc1cc(O)cc(O)c1 39049111 166041895 /nfs/dbraw/zinc/04/18/95/166041895.db2.gz IBVOCRDZMOXCHI-UHFFFAOYSA-N 0 0 134.134 1.079 50 30 ADEARN C#Cc1ccc(C#N)c(F)c1 36533561 166041896 /nfs/dbraw/zinc/04/18/96/166041896.db2.gz VUYGWVFHDIXILT-UHFFFAOYSA-N 0 0 145.136 1.679 50 30 ADEARN C#Cc1ccc(C=O)c(F)c1 91252109 166041898 /nfs/dbraw/zinc/04/18/98/166041898.db2.gz SLSHYCVXNLXDGU-UHFFFAOYSA-N 0 0 148.136 1.620 50 30 in-vitro ADEARN C#Cc1cc(OC)c(OC)c(OC)c1 36466833 166041899 /nfs/dbraw/zinc/04/18/99/166041899.db2.gz CDZJQFRCCCDJLD-UHFFFAOYSA-N 0 0 192.214 1.694 50 30 ADEARN C#Cc1cc(C(F)(F)F)cnc1N 22995860 166041901 /nfs/dbraw/zinc/04/19/01/166041901.db2.gz AOXNOOYKQDKKFU-UHFFFAOYSA-N 0 0 186.136 1.664 50 30 ADEARN C#Cc1cc(N)ccc1F 21984820 166041903 /nfs/dbraw/zinc/04/19/03/166041903.db2.gz HWMVCSBQJWRQNF-UHFFFAOYSA-N 0 0 135.141 1.389 50 30 in-vitro ADEARN C#Cc1ccc(F)c(F)c1 56960578 166041904 /nfs/dbraw/zinc/04/19/04/166041904.db2.gz XFPAOXIWRDDQGG-UHFFFAOYSA-N 0 0 138.116 1.946 50 30 in-vitro ADEARN C#Cc1ccc(C#N)cc1 2541504 166041916 /nfs/dbraw/zinc/04/19/16/166041916.db2.gz LAGNMUUUMQJXBF-UHFFFAOYSA-N 0 0 127.146 1.540 50 30 in-vitro ADEARN C#Cc1ccc(Br)cn1 21981757 166041932 /nfs/dbraw/zinc/04/19/32/166041932.db2.gz VGLAJERHBBEPQP-UHFFFAOYSA-N 0 0 182.020 1.825 50 30 in-vitro ADEARN C#Cc1cc(C#C)cc(C#C)c1 59447737 166041965 /nfs/dbraw/zinc/04/19/65/166041965.db2.gz ZDRMMTYSQSIGRY-UHFFFAOYSA-N 0 0 150.180 1.631 50 30 in-vitro ADEARN C#Cc1ccc(Cl)cn1 72265845 166041984 /nfs/dbraw/zinc/04/19/84/166041984.db2.gz MDWHTKFYMVXXFX-UHFFFAOYSA-N 0 0 137.569 1.716 50 30 in-vitro ADEARN C#Cc1ccc(OC)c(F)c1 33953208 166042234 /nfs/dbraw/zinc/04/22/34/166042234.db2.gz PCQZNIONNPEWAZ-UHFFFAOYSA-N 0 0 150.152 1.816 50 30 in-vitro ADEARN C#Cc1cccc(N)c1 2560531 166042251 /nfs/dbraw/zinc/04/22/51/166042251.db2.gz NNKQLUVBPJEUOR-UHFFFAOYSA-N 0 0 117.151 1.250 50 30 in-vitro ADEARN C#Cc1ccc(OCC)nc1 95761545 166042258 /nfs/dbraw/zinc/04/22/58/166042258.db2.gz BLRKWRRBEXLPSZ-UHFFFAOYSA-N 0 0 147.177 1.462 50 30 in-vitro ADEARN C#Cc1cccc(F)c1 2506732 166042264 /nfs/dbraw/zinc/04/22/64/166042264.db2.gz PTRUTZFCVFUTMW-UHFFFAOYSA-N 0 0 120.126 1.807 50 30 in-vitro ADEARN C#Cc1ccc([N+](=O)[O-])cc1 1433114 166042298 /nfs/dbraw/zinc/04/22/98/166042298.db2.gz GAZZTEJDUGESGQ-UHFFFAOYSA-N 0 0 147.133 1.576 50 30 in-vitro ADEARN C#Cc1cccc(NC)c1 20034385 166042354 /nfs/dbraw/zinc/04/23/54/166042354.db2.gz BWBDNTYSWVIGAB-UHFFFAOYSA-N 0 0 131.178 1.710 50 30 in-vitro ADEARN C#Cc1ccc2c(c1)CCC2=O 36533569 166042392 /nfs/dbraw/zinc/04/23/92/166042392.db2.gz YSDHGTLYNPEPDD-UHFFFAOYSA-N 0 0 156.184 1.797 50 30 ADEARN C#Cc1ccc(S(C)(=O)=O)cc1 36533589 166042412 /nfs/dbraw/zinc/04/24/12/166042412.db2.gz LFIDRFMWWROMOU-UHFFFAOYSA-N 0 0 180.228 1.071 50 30 in-vitro ADEARN C#Cc1cccc(C(C)=O)c1 2541492 166042426 /nfs/dbraw/zinc/04/24/26/166042426.db2.gz UVDLFLCDFUZLBZ-UHFFFAOYSA-N 0 0 144.173 1.871 50 30 in-vitro ADEARN C#Cc1ccc2n[nH]cc2c1 59705946 166042448 /nfs/dbraw/zinc/04/24/48/166042448.db2.gz HITPFUFPRYAMGN-UHFFFAOYSA-N 0 0 142.161 1.544 50 30 in-vitro ADEARN C#Cc1cccc(NC(N)=O)c1 19478354 166042450 /nfs/dbraw/zinc/04/24/50/166042450.db2.gz JXYKVQKWRHFXCJ-UHFFFAOYSA-N 0 0 160.176 1.159 50 30 in-vitro ADEARN C#Cc1cccc(C(=O)OC)c1 21982560 166042460 /nfs/dbraw/zinc/04/24/60/166042460.db2.gz DDXZMLZQQWVSRX-UHFFFAOYSA-N 0 0 160.172 1.455 50 30 in-vitro ADEARN C#Cc1ccc(OC)nc1 39049076 166042469 /nfs/dbraw/zinc/04/24/69/166042469.db2.gz MQHVRXMDMIUWQJ-UHFFFAOYSA-N 0 0 133.150 1.072 50 30 in-vitro ADEARN C#Cc1cccc(C(=O)OCC)n1 82046791 166042487 /nfs/dbraw/zinc/04/24/87/166042487.db2.gz VQRWDYUSCLOARS-UHFFFAOYSA-N 0 0 175.187 1.240 50 30 ADEARN C#Cc1cccc(C(=O)OCC)c1 34579748 166042501 /nfs/dbraw/zinc/04/25/01/166042501.db2.gz DIZFWJVCPSJKGW-UHFFFAOYSA-N 0 0 174.199 1.845 50 30 in-vitro ADEARN C#Cc1ccc(OC)cc1C 2563908 166042518 /nfs/dbraw/zinc/04/25/18/166042518.db2.gz IETBNYUYILAKFK-UHFFFAOYSA-N 0 0 146.189 1.985 50 30 ADEARN C#Cc1ccc2nccn2c1 95643114 166042527 /nfs/dbraw/zinc/04/25/27/166042527.db2.gz KUHIBJLZIHAUKJ-UHFFFAOYSA-N 0 0 142.161 1.316 50 30 ADEARN C#Cc1ccc(OC)c(OC)c1 2513046 166042558 /nfs/dbraw/zinc/04/25/58/166042558.db2.gz UWSHHXXCHBLOFO-UHFFFAOYSA-N 0 0 162.188 1.685 50 30 in-vitro ADEARN C#Cc1cccc(C)c1 2244222 166042578 /nfs/dbraw/zinc/04/25/78/166042578.db2.gz RENYIDZOAFFNHC-UHFFFAOYSA-N 0 0 116.163 1.976 50 30 in-vitro ADEARN C#Cc1cccc(F)n1 82046720 166042586 /nfs/dbraw/zinc/04/25/86/166042586.db2.gz JFEWFXHNPSMINO-UHFFFAOYSA-N 0 0 121.114 1.202 50 30 ADEARN C#Cc1cccc(NC(C)=O)c1 76298 166042592 /nfs/dbraw/zinc/04/25/92/166042592.db2.gz KPCKMWGCLHYFCN-UHFFFAOYSA-N 0 0 159.188 1.626 50 30 in-vitro ADEARN C#Cc1ccc2[nH]nc(C)c2c1 72187494 166042599 /nfs/dbraw/zinc/04/25/99/166042599.db2.gz UGPLMCAEQYQOEP-UHFFFAOYSA-N 0 0 156.188 1.853 50 30 in-vitro ADEARN C#Cc1ccc2nccnc2c1 12370158 166042626 /nfs/dbraw/zinc/04/26/26/166042626.db2.gz QSYDWUWZZBZOCD-UHFFFAOYSA-N 0 0 154.172 1.611 50 30 in-vitro ADEARN C#Cc1ccc(OC)cn1 71863950 166042630 /nfs/dbraw/zinc/04/26/30/166042630.db2.gz QOAGVFXAPIOPGI-UHFFFAOYSA-N 0 0 133.150 1.072 50 30 in-vitro ADEARN C#Cc1cccc(NC(N)=S)c1 1045972 166042694 /nfs/dbraw/zinc/04/26/94/166042694.db2.gz CJLKRWCFKGBWFM-UHFFFAOYSA-N 0 0 176.244 1.323 50 30 in-vitro ADEARN C#Cc1ccc(SC)nc1 95099979 166042716 /nfs/dbraw/zinc/04/27/16/166042716.db2.gz LYZOWVLLVZRFPX-UHFFFAOYSA-N 0 0 149.218 1.785 50 30 ADEARN C#Cc1cccc(NC(=O)C=C)c1 36334250 166042761 /nfs/dbraw/zinc/04/27/61/166042761.db2.gz RKQACWBINVANON-UHFFFAOYSA-N 0 0 171.199 1.792 50 30 ADEARN C#Cc1cccc(C=O)c1 6667080 166042819 /nfs/dbraw/zinc/04/28/19/166042819.db2.gz IGIUWNVGCVCNPV-UHFFFAOYSA-N 0 0 130.146 1.480 50 30 in-vivo ADEARN C#Cc1cccc(COC)c1 62605445 166042847 /nfs/dbraw/zinc/04/28/47/166042847.db2.gz GLEKHLWDIYVFMX-UHFFFAOYSA-N 0 0 146.189 1.814 50 30 in-vitro ADEARN C#Cc1cccc(C#C)n1 39048910 166042865 /nfs/dbraw/zinc/04/28/65/166042865.db2.gz VYRLFYTZNXGQIK-UHFFFAOYSA-N 0 0 127.146 1.044 50 30 in-vitro ADEARN C#Cc1ccc([N+](=O)[O-])cc1OC 32911352 166042876 /nfs/dbraw/zinc/04/28/76/166042876.db2.gz IYZORHPOENKIKL-UHFFFAOYSA-N 0 0 177.159 1.585 50 30 ADEARN C#Cc1ccc(O)cc1 2555301 166042885 /nfs/dbraw/zinc/04/28/85/166042885.db2.gz HLXJEKPLQLVJGK-UHFFFAOYSA-N 0 0 118.135 1.374 50 30 ADEARN C#Cc1ccc(O)c(C=O)c1 39061574 166042929 /nfs/dbraw/zinc/04/29/29/166042929.db2.gz PQXSLYBFDHBCSW-UHFFFAOYSA-N 0 0 146.145 1.186 50 30 ADEARN C#Cc1ccc(OC)c(C#N)c1 95929971 166042936 /nfs/dbraw/zinc/04/29/36/166042936.db2.gz QTFIKBPSOBAGBW-UHFFFAOYSA-N 0 0 157.172 1.548 50 30 ADEARN C#Cc1ccc(NS(C)(=O)=O)cc1 3997424 166042983 /nfs/dbraw/zinc/04/29/83/166042983.db2.gz UCHWGULVMAZIMT-UHFFFAOYSA-N 0 0 195.243 1.039 50 30 ADEARN C#Cc1cccc(C#C)c1 2579246 166043002 /nfs/dbraw/zinc/04/30/02/166043002.db2.gz PNXLPYYXCOXPBM-UHFFFAOYSA-N 0 0 126.158 1.649 50 30 in-vitro ADEARN C#Cc1ccc(OC)cc1 984394 166043057 /nfs/dbraw/zinc/04/30/57/166043057.db2.gz KBIAVTUACPKPFJ-UHFFFAOYSA-N 0 0 132.162 1.677 50 30 in-vitro ADEARN C#Cc1ccc2ccc(=O)oc2c1 73374220 166043071 /nfs/dbraw/zinc/04/30/71/166043071.db2.gz NGKXZMHLZMPKFE-UHFFFAOYSA-N 0 0 170.167 1.774 50 30 ADEARN C#Cc1cccc(NC(=O)COC)c1 32905488 166043080 /nfs/dbraw/zinc/04/30/80/166043080.db2.gz DKIHSVNZHRGSGY-UHFFFAOYSA-N 0 0 189.214 1.253 50 30 ADEARN C#Cc1ccc2c[nH]nc2c1 142179644 166043111 /nfs/dbraw/zinc/04/31/11/166043111.db2.gz WTJDLSYQMAUZMZ-UHFFFAOYSA-N 0 0 142.161 1.544 50 30 ADEARN C#Cc1cccc(C)n1 39642421 166043129 /nfs/dbraw/zinc/04/31/29/166043129.db2.gz RUFOVPQUNXLVFW-UHFFFAOYSA-N 0 0 117.151 1.371 50 30 ADEARN C#Cc1cccc(Cl)n1 37594092 166043131 /nfs/dbraw/zinc/04/31/31/166043131.db2.gz ZOHUJSRUQYVASP-UHFFFAOYSA-N 0 0 137.569 1.716 50 30 in-vitro ADEARN C#Cc1ccc(OC)cc1CO 98177850 166043153 /nfs/dbraw/zinc/04/31/53/166043153.db2.gz FZJLXTSBINZMSK-UHFFFAOYSA-N 0 0 162.188 1.169 50 30 ADEARN C#Cc1cccc(C#N)c1 15022012 166043201 /nfs/dbraw/zinc/04/32/01/166043201.db2.gz OFXNEEFXYBSZJQ-UHFFFAOYSA-N 0 0 127.146 1.540 50 30 in-vitro ADEARN C#Cc1ccc2c(c1)NCCO2 96034634 166043204 /nfs/dbraw/zinc/04/32/04/166043204.db2.gz OYPYTRGPZQHMKQ-UHFFFAOYSA-N 0 0 159.188 1.472 50 30 in-vitro ADEARN C(#Cc1cncnc1)c1ccccc1 198515 166043349 /nfs/dbraw/zinc/04/33/49/166043349.db2.gz HSQDWKSXSIUOJC-UHFFFAOYSA-N 0 0 180.210 1.876 50 30 in-vivo ADEARN C#Cc1cncc(Br)c1 34552696 166043371 /nfs/dbraw/zinc/04/33/71/166043371.db2.gz KMTYILRNJPSUDX-UHFFFAOYSA-N 0 0 182.020 1.825 50 30 in-vitro ADEARN C#Cc1nc(Cl)nc2[nH]ccc12 223726953 166043441 /nfs/dbraw/zinc/04/34/41/166043441.db2.gz FVTPPKQFMIGOHA-UHFFFAOYSA-N 0 0 177.594 1.593 50 30 ADEARN C#Cc1nccc(Cl)n1 95761583 166043471 /nfs/dbraw/zinc/04/34/71/166043471.db2.gz WBSUWOKWQIAZLZ-UHFFFAOYSA-N 0 0 138.557 1.111 50 30 ADEARN C#Cc1cncc(C2CC2)c1 91365475 166043509 /nfs/dbraw/zinc/04/35/09/166043509.db2.gz BRXHPLCAYSQOHP-UHFFFAOYSA-N 0 0 143.189 1.940 50 30 ADEARN C#Cc1ncccc1C 37593986 166043585 /nfs/dbraw/zinc/04/35/85/166043585.db2.gz RHZFYNCENJWVQW-UHFFFAOYSA-N 0 0 117.151 1.371 50 30 in-vitro ADEARN C#Cc1cnc(OC)c(C)c1 72265972 166043741 /nfs/dbraw/zinc/04/37/41/166043741.db2.gz CFCJMAFXIGZJNP-UHFFFAOYSA-N 0 0 147.177 1.380 50 30 in-vitro ADEARN C(=C/c1ccco1)\C=N\n1cnnc1 2702547 166043750 /nfs/dbraw/zinc/04/37/50/166043750.db2.gz KXTUPSKHVKCXSB-MPQOSVQESA-N 0 0 188.190 1.418 50 30 ADEARN C#Cc1ncccc1Br 39642423 166043812 /nfs/dbraw/zinc/04/38/12/166043812.db2.gz VINPRHPJAPWMGL-UHFFFAOYSA-N 0 0 182.020 1.825 50 30 in-vitro ADEARN C#Cc1cnccc1Cl 95761562 166043843 /nfs/dbraw/zinc/04/38/43/166043843.db2.gz NVOPIHOTQFRMQJ-UHFFFAOYSA-N 0 0 137.569 1.716 50 30 ADEARN C#Cc1cnc(N)nc1C(F)(F)F 299803814 166043894 /nfs/dbraw/zinc/04/38/94/166043894.db2.gz FDTUXGFTXVMWJZ-UHFFFAOYSA-N 0 0 187.124 1.059 50 30 ADEARN C#Cc1cnn(CCC)c1 62605363 166043970 /nfs/dbraw/zinc/04/39/70/166043970.db2.gz IIIOFGJLACNCFE-UHFFFAOYSA-N 0 0 134.182 1.274 50 30 in-vitro ADEARN C#Cc1cncc(C)c1 72230807 166044012 /nfs/dbraw/zinc/04/40/12/166044012.db2.gz FXIMYOJUVHJRRD-UHFFFAOYSA-N 0 0 117.151 1.371 50 30 in-vitro ADEARN C#Cc1cnn(C(=O)OC(C)(C)C)c1 49587231 166044106 /nfs/dbraw/zinc/04/41/06/166044106.db2.gz CJMALPDNJCWQAQ-UHFFFAOYSA-N 0 0 192.218 1.648 50 30 ADEARN C#Cc1ncc(Br)cn1 32911350 166044141 /nfs/dbraw/zinc/04/41/41/166044141.db2.gz ZHOLVGVOMDUCDY-UHFFFAOYSA-N 0 0 183.008 1.220 50 30 in-vitro ADEARN C#Cc1cscn1 39134755 166044152 /nfs/dbraw/zinc/04/41/52/166044152.db2.gz SNNHMXYMKWHUBM-UHFFFAOYSA-N 0 0 109.153 1.124 50 30 ADEARN C#Cc1nc2ccccc2n1C 75772324 166044192 /nfs/dbraw/zinc/04/41/92/166044192.db2.gz CPNOLRCHNQZMKO-UHFFFAOYSA-N 0 0 156.188 1.555 50 30 in-vitro ADEARN C#Cc1cnc(Cl)nc1 95761575 166044360 /nfs/dbraw/zinc/04/43/60/166044360.db2.gz DSPBPHGCXOTQQN-UHFFFAOYSA-N 0 0 138.557 1.111 50 30 in-vitro ADEARN C(#Cc1ccncc1)c1ccncc1 13212876 166044363 /nfs/dbraw/zinc/04/43/63/166044363.db2.gz SPKCEACOZLCRSV-UHFFFAOYSA-N 0 0 180.210 1.876 50 30 in-vitro ADEARN C#Cc1ncc(F)cc1C 72265840 166044590 /nfs/dbraw/zinc/04/45/90/166044590.db2.gz OPMDYOPIDONVGF-UHFFFAOYSA-N 0 0 135.141 1.510 50 30 in-vitro ADEARN C#Cc1cncc(F)c1 62605360 166044873 /nfs/dbraw/zinc/04/48/73/166044873.db2.gz HICJXFHZGYLFJQ-UHFFFAOYSA-N 0 0 121.114 1.202 50 30 ADEARN C#Cc1nccs1 39134756 166044908 /nfs/dbraw/zinc/04/49/08/166044908.db2.gz CDFUVXUAFYQGMT-UHFFFAOYSA-N 0 0 109.153 1.124 50 30 in-vitro ADEARN C#Cc1cnc2ccoc2c1 38534107 166044916 /nfs/dbraw/zinc/04/49/16/166044916.db2.gz JUJFZXIEHAJRBN-UHFFFAOYSA-N 0 0 143.145 1.809 50 30 in-vitro ADEARN C#Cc1cncs1 39134545 166044924 /nfs/dbraw/zinc/04/49/24/166044924.db2.gz JWFJFVXHZUVMSF-UHFFFAOYSA-N 0 0 109.153 1.124 50 30 in-vitro ADEARN C#Cc1ncccc1OC 77025025 166044944 /nfs/dbraw/zinc/04/49/44/166044944.db2.gz QXMSDSFEQQXTFQ-UHFFFAOYSA-N 0 0 133.150 1.072 50 30 ADEARN C#Cc1ncccc1F 95616334 166044970 /nfs/dbraw/zinc/04/49/70/166044970.db2.gz WKCSIVACSVNZLD-UHFFFAOYSA-N 0 0 121.114 1.202 50 30 in-vitro ADEARN C#Cc1ncc(Cl)c(OC)n1 95835598 166044975 /nfs/dbraw/zinc/04/49/75/166044975.db2.gz RLQCPMGJOAEIKM-UHFFFAOYSA-N 0 0 168.583 1.120 50 30 ADEARN C#Cc1cnc2ccccc2n1 38973006 166044980 /nfs/dbraw/zinc/04/49/80/166044980.db2.gz DSBXCMSDHQSXAW-UHFFFAOYSA-N 0 0 154.172 1.611 50 30 in-vitro ADEARN C#Cc1cnccc1C 72230804 166044991 /nfs/dbraw/zinc/04/49/91/166044991.db2.gz BHTSIYCRJMKMGP-UHFFFAOYSA-N 0 0 117.151 1.371 50 30 in-vitro ADEARN C#Cc1cncc(Cl)c1 22013250 166045001 /nfs/dbraw/zinc/04/50/01/166045001.db2.gz MZOIQYPOUQWDQZ-UHFFFAOYSA-N 0 0 137.569 1.716 50 30 ADEARN C#Cc1nc(C)cs1 98179565 166045051 /nfs/dbraw/zinc/04/50/51/166045051.db2.gz GXICJSRJEHQZMJ-UHFFFAOYSA-N 0 0 123.180 1.433 50 30 ADEARN C#Cc1ncc(Cl)cn1 79047841 166045059 /nfs/dbraw/zinc/04/50/59/166045059.db2.gz LTPMEHQKKDZOOH-UHFFFAOYSA-N 0 0 138.557 1.111 50 30 in-vitro ADEARN C#Cc1cnc(Cl)cc1N 63110924 166045090 /nfs/dbraw/zinc/04/50/90/166045090.db2.gz GABAOHKTDADMOT-UHFFFAOYSA-N 0 0 152.584 1.299 50 30 ADEARN C#Cc1cnc2ccccn12 24552046 166045101 /nfs/dbraw/zinc/04/51/01/166045101.db2.gz FBTDPECEFKOJQL-UHFFFAOYSA-N 0 0 142.161 1.316 50 30 in-vitro ADEARN C#Cc1cnc2[nH]ccc2c1 104626005 166045147 /nfs/dbraw/zinc/04/51/47/166045147.db2.gz ZDWOZOQHSOWIJD-UHFFFAOYSA-N 0 0 142.161 1.544 50 30 in-vitro ADEARN C#Cc1csc(C=O)c1 73633035 166045390 /nfs/dbraw/zinc/04/53/90/166045390.db2.gz KLJYDZXBWYSFCT-UHFFFAOYSA-N 0 0 136.175 1.542 50 30 ADEARN C#Cc1csc(C)n1 39134757 166045393 /nfs/dbraw/zinc/04/53/93/166045393.db2.gz FYWOKPLZXCNQSZ-UHFFFAOYSA-N 0 0 123.180 1.433 50 30 in-vitro ADEARN C#Cc1nccnc1Cl 72265849 166045445 /nfs/dbraw/zinc/04/54/45/166045445.db2.gz JUAUUZGANIEVSA-UHFFFAOYSA-N 0 0 138.557 1.111 50 30 in-vitro ADEARN C#Cc1ncc(C)cc1F 72265841 166045453 /nfs/dbraw/zinc/04/54/53/166045453.db2.gz RRWWIECDYMJKNF-UHFFFAOYSA-N 0 0 135.141 1.510 50 30 in-vitro ADEARN C(=N/N1CCOCC1)\c1cccs1 369747 166045834 /nfs/dbraw/zinc/04/58/34/166045834.db2.gz DXLHCIZOUWVKKS-CSKARUKUSA-N 0 0 196.275 1.414 50 30 ADEARN C(C[C@@H]1O[C@@H]1C[C@@H]1CO1)C[C@@H]1CO1 100968621 166045841 /nfs/dbraw/zinc/04/58/41/166045841.db2.gz HMEICDIGPORGFI-DOLQZWNJSA-N 0 0 184.235 1.112 50 30 ADEARN C(=N/n1cnnc1)\c1ccccc1 229076 166045945 /nfs/dbraw/zinc/04/59/45/166045945.db2.gz VBIZJJNFYLXNBK-WUXMJOGZSA-N 0 0 172.191 1.160 50 30 ADEARN C(=Nc1nc[nH]n1)c1ccccc1 3178303 166045978 /nfs/dbraw/zinc/04/59/78/166045978.db2.gz RVXGGSBRFNEABA-UXBLZVDNSA-N 0 0 172.191 1.555 50 30 ADEARN C(=N/n1cnnc1)\c1cccs1 229099 166045987 /nfs/dbraw/zinc/04/59/87/166045987.db2.gz PJAGEXMIPIJTKK-ONNFQVAWSA-N 0 0 178.220 1.222 50 30 ADEARN C(CC[C@@H]1CO1)C[C@@H]1CO1 1559937 166046238 /nfs/dbraw/zinc/04/62/38/166046238.db2.gz LFKLPJRVSHJZPL-HTQZYQBOSA-N 0 0 142.198 1.344 50 30 in-vitro ADEARN C(=NNc1ccccn1)c1cccnc1 3953880 166046297 /nfs/dbraw/zinc/04/62/97/166046297.db2.gz ZMTRKIYGCKYPTF-NTEUORMPSA-N 0 0 198.229 1.923 50 30 in-vitro ADEARN C(C[C@@H]1O[C@@H]1C[C@H]1CO1)C[C@@H]1CO1 254293570 166046591 /nfs/dbraw/zinc/04/65/91/166046591.db2.gz HMEICDIGPORGFI-XFWSIPNHSA-N 0 0 184.235 1.112 50 30 ADEARN c1ccc(N=NCc2ccc[nH]2)nc1 82253157 166046657 /nfs/dbraw/zinc/04/66/57/166046657.db2.gz OBCDWGUXOONIOA-MDWZMJQESA-N 0 0 186.218 1.856 50 30 ADEARN C(=N\n1cnnc1)\c1ccsc1 1383708 166046855 /nfs/dbraw/zinc/04/68/55/166046855.db2.gz YAJDZYZPNMAOEJ-KMKOMSMNSA-N 0 0 178.220 1.222 50 30 ADEARN c1ccc(CN=Nc2ccccn2)nc1 4982592 166046990 /nfs/dbraw/zinc/04/69/90/166046990.db2.gz KYDLWVBNCQERCD-NTEUORMPSA-N 0 0 198.229 1.923 50 30 ADEARN C(CC[C@H]1CO1)C[C@H]1CO1 1559936 166047069 /nfs/dbraw/zinc/04/70/69/166047069.db2.gz LFKLPJRVSHJZPL-YUMQZZPRSA-N 0 0 142.198 1.344 50 30 in-vitro ADEARN C(=N/C[C@H]1CCCO1)\c1cccnc1 3173286 166047310 /nfs/dbraw/zinc/04/73/10/166047310.db2.gz VXOSXMBPJMLJKX-KAQJVSAMSA-N 0 0 190.246 1.680 50 30 ADEARN C(=N/N1CCOCC1)\c1ccsc1 3276042 166047442 /nfs/dbraw/zinc/04/74/42/166047442.db2.gz RPSVTGXDXLVAEQ-JXMROGBWSA-N 0 0 196.275 1.414 50 30 ADEARN C(=NNc1ccccn1)c1ccncc1 4982549 166047489 /nfs/dbraw/zinc/04/74/89/166047489.db2.gz FDWJJPXBTJDKLS-NTEUORMPSA-N 0 0 198.229 1.923 50 30 ADEARN C(=N/C[C@@H]1CCCO1)\c1cccnc1 3173289 166047704 /nfs/dbraw/zinc/04/77/04/166047704.db2.gz VXOSXMBPJMLJKX-ZWSXMNCCSA-N 0 0 190.246 1.680 50 30 ADEARN C(CC[C@@H]1CO1)C[C@H]1CO1 1559935 166047744 /nfs/dbraw/zinc/04/77/44/166047744.db2.gz LFKLPJRVSHJZPL-OCAPTIKFSA-N 0 0 142.198 1.344 50 30 in-vitro ADEARN C/C(=C\CCC#N)CO 43763043 166048195 /nfs/dbraw/zinc/04/81/95/166048195.db2.gz WWCSUERJABVTEG-QPJJXVBHSA-N 0 0 125.171 1.229 50 30 ADEARN C/C(=C\C(=O)c1nccs1)N(C)C 8729739 166048580 /nfs/dbraw/zinc/04/85/80/166048580.db2.gz SYZYSQDQMRKJPR-VOTSOKGWSA-N 0 0 196.275 1.791 50 30 ADEARN C/C(=C\C(=O)c1cnccn1)N(C)C 100125953 166048743 /nfs/dbraw/zinc/04/87/43/166048743.db2.gz QSYTXEPSDSOBIQ-SOFGYWHQSA-N 0 0 191.234 1.125 50 30 ADEARN C/C(=C\C(=O)c1ccncc1)N(C)C 100331016 166049605 /nfs/dbraw/zinc/04/96/05/166049605.db2.gz QERHIRHODWYXGV-CMDGGOBGSA-N 0 0 190.246 1.730 50 30 ADEARN C/C(=C\C(=O)c1ccccn1)N(C)C 100126642 166049758 /nfs/dbraw/zinc/04/97/58/166049758.db2.gz GOTBUKNFUAHDLE-CMDGGOBGSA-N 0 0 190.246 1.730 50 30 ADEARN C/C(=N/N(C)C)c1ccccc1 4825496 166050550 /nfs/dbraw/zinc/05/05/50/166050550.db2.gz KGSVQMBEBWYNLB-LUAWRHEFSA-N 0 0 162.236 1.972 50 30 ADEARN C/C(=N/O)[C@@H]1/C(=N\O)C[C@@H]2[C@H]1C2(C)C 100743587 166050626 /nfs/dbraw/zinc/05/06/26/166050626.db2.gz HZNCCVUDDGMZDN-JJLXRAEPSA-N 0 0 196.250 1.959 50 30 biogenic ADEARN CC(=NN)c1cccc([N+](=O)[O-])c1 4951173 166050740 /nfs/dbraw/zinc/05/07/40/166050740.db2.gz CUEIIDSEGRHPOU-POHAHGRESA-N 0 0 179.179 1.278 50 30 ADEARN C/C(=N/O)C1=NCCc2ccccc21 282749 166051530 /nfs/dbraw/zinc/05/15/30/166051530.db2.gz QXSUUMGCDSSNQO-JYRVWZFOSA-N 0 0 188.230 1.882 50 30 ADEARN C/C(=N/O)[C@@H]1OC(C)(C)OC1(C)C 12350224 166051750 /nfs/dbraw/zinc/05/17/50/166051750.db2.gz KTBNKLBFIKIPOY-LOBLAWFCSA-N 0 0 187.239 1.767 50 30 ADEARN C/C(=N/O)C1CC1 100231785 166052105 /nfs/dbraw/zinc/05/21/05/166052105.db2.gz HTMLLPBZMWBCDN-XQRVVYSFSA-N 0 0 99.133 1.247 50 30 ADEARN C/C(=N/O)[C@@H]1/C(=N\O)C[C@H]2[C@@H]1C2(C)C 103984579 166052197 /nfs/dbraw/zinc/05/21/97/166052197.db2.gz HZNCCVUDDGMZDN-OVYXEMKWSA-N 0 0 196.250 1.959 50 30 ADEARN C/C(=N/O)C(C)C 14590616 166052272 /nfs/dbraw/zinc/05/22/72/166052272.db2.gz HZCRFUPEBRNAAI-WAYWQWQTSA-N 0 0 101.149 1.493 50 30 in-vitro ADEARN C/C(=N\O)c1cccnc1 160850 166052687 /nfs/dbraw/zinc/05/26/87/166052687.db2.gz MSRXORUOQNNOKN-RMKNXTFCSA-N 0 0 136.154 1.280 50 30 ADEARN C/C(=N\O)c1ccncc1 12362676 166052739 /nfs/dbraw/zinc/05/27/39/166052739.db2.gz OZJWWTXSMXGPMI-RMKNXTFCSA-N 0 0 136.154 1.280 50 30 ADEARN C/C(=N/O)c1ccc(O)cc1 100059156 166052741 /nfs/dbraw/zinc/05/27/41/166052741.db2.gz BVZSQTRWIYKUSF-TWGQIWQCSA-N 0 0 151.165 1.590 50 30 ADEARN CC(N=NC(N)=[NH2+])C1CCCCC1 95351165 166052767 /nfs/dbraw/zinc/05/27/67/166052767.db2.gz AXOXSZKPGFUZHL-KPKJPENVSA-N 0 0 182.271 1.426 50 30 ADEARN C/C(=N\NC(N)=S)c1ccccc1 13655939 166052779 /nfs/dbraw/zinc/05/27/79/166052779.db2.gz JMULZUQMMLAALR-YRNVUSSQSA-N 0 0 193.275 1.244 50 30 ADEARN C/C(=N/O)c1cccc(N)c1 17354803 166052813 /nfs/dbraw/zinc/05/28/13/166052813.db2.gz LHVHZPGARRZDCY-POHAHGRESA-N 0 0 150.181 1.467 50 30 ADEARN C/C(=N\O)c1ccc2c(c1)CCO2 100216428 166052819 /nfs/dbraw/zinc/05/28/19/166052819.db2.gz RAEPYEDOZKENTI-YRNVUSSQSA-N 0 0 177.203 1.820 50 30 ADEARN C/C(=N\N)c1cccs1 5910161 166052841 /nfs/dbraw/zinc/05/28/41/166052841.db2.gz PHGXPZJZBQJPCO-VMPITWQZSA-N 0 0 140.211 1.431 50 30 ADEARN C/C(=N/O)c1ccccn1 12356953 166052883 /nfs/dbraw/zinc/05/28/83/166052883.db2.gz XEZORVGMRQRIMY-TWGQIWQCSA-N 0 0 136.154 1.280 50 30 ADEARN C/C(=N/O)c1c(C)nn(C)c1C 84008543 166052908 /nfs/dbraw/zinc/05/29/08/166052908.db2.gz ILRRUIZMBUAUSN-POHAHGRESA-N 0 0 167.212 1.235 50 30 ADEARN C/C(=N\O)c1ccc(N)cc1 95627761 166052921 /nfs/dbraw/zinc/05/29/21/166052921.db2.gz ZIBZGXFVQGQEBO-UXBLZVDNSA-N 0 0 150.181 1.467 50 30 ADEARN C/C(=N\O)[C@@H]1CCC/C1=N\O 4812410 166052925 /nfs/dbraw/zinc/05/29/25/166052925.db2.gz UMBRHYMLFPNLLX-BKZCELRUSA-N 0 0 156.185 1.467 50 30 ADEARN C/C(=N/O)c1ccccc1 160091 166052969 /nfs/dbraw/zinc/05/29/69/166052969.db2.gz JHNRZXQVBKRYKN-CLFYSBASSA-N 0 0 135.166 1.885 50 30 ADEARN C/C(=N\O)c1ccccc1O 96341898 166053028 /nfs/dbraw/zinc/05/30/28/166053028.db2.gz JZXBPZWZZOXDFB-RMKNXTFCSA-N 0 0 151.165 1.590 50 30 in-vitro ADEARN C/C(=N\[O-])C(=O)c1ccc(F)cc1 7813312 166053054 /nfs/dbraw/zinc/05/30/54/166053054.db2.gz ALCBUFOZAQEECH-IZZDOVSWSA-N 0 0 181.166 1.859 50 30 ADEARN C/C(=N\O)c1ccc(O)c(C)c1O 226795861 166053063 /nfs/dbraw/zinc/05/30/63/166053063.db2.gz QPSPQQQYOQIIDC-UXBLZVDNSA-N 0 0 181.191 1.604 50 30 ADEARN C/C(=N\O)c1ccccc1N 14417908 166053074 /nfs/dbraw/zinc/05/30/74/166053074.db2.gz WRMSBMAMUDEZIW-UXBLZVDNSA-N 0 0 150.181 1.467 50 30 ADEARN C/C(=N/O)c1ccncc1 100004195 166053192 /nfs/dbraw/zinc/05/31/92/166053192.db2.gz OZJWWTXSMXGPMI-TWGQIWQCSA-N 0 0 136.154 1.280 50 30 ADEARN C/C(=N\NC(N)=S)c1cccs1 4603414 166053425 /nfs/dbraw/zinc/05/34/25/166053425.db2.gz PJVHAJJEMJNPHN-WEVVVXLNSA-N 0 0 199.304 1.305 50 30 ADEARN C/C(=N\NC(N)=S)c1ccc(C)o1 60117 166053436 /nfs/dbraw/zinc/05/34/36/166053436.db2.gz OVSXILBRPUDHIY-UXBLZVDNSA-N 0 0 197.263 1.145 50 30 ADEARN C/C(=N\O)c1ccc(O)cc1 12417087 166053464 /nfs/dbraw/zinc/05/34/64/166053464.db2.gz BVZSQTRWIYKUSF-RMKNXTFCSA-N 0 0 151.165 1.590 50 30 in-vitro ADEARN C/C(=N/[O-])c1cc(O)ccc1O 5370716 166053499 /nfs/dbraw/zinc/05/34/99/166053499.db2.gz QIXQBIKGARTNDN-UITAMQMPSA-N 0 0 167.164 1.296 50 30 ADEARN C/C(=N\O)[C@H]1CCC/C1=N\O 4812411 166053524 /nfs/dbraw/zinc/05/35/24/166053524.db2.gz UMBRHYMLFPNLLX-ALENVYSWSA-N 0 0 156.185 1.467 50 30 ADEARN C/C(=N\O)c1ccc(NC(N)=O)cc1 19480768 166053567 /nfs/dbraw/zinc/05/35/67/166053567.db2.gz SNNLVQCUGUDPIN-WUXMJOGZSA-N 0 0 193.206 1.375 50 30 in-vitro ADEARN CC(=NNC(N)=[NH2+])c1ccc(F)cc1 4758765 166053574 /nfs/dbraw/zinc/05/35/74/166053574.db2.gz GGDSOBGHZGCGGX-AWNIVKPZSA-N 0 0 194.213 1.033 50 30 ADEARN C/C(=N/O)c1cccs1 12362674 166053590 /nfs/dbraw/zinc/05/35/90/166053590.db2.gz HODHTVIKKXGOCP-ALCCZGGFSA-N 0 0 141.195 1.946 50 30 in-vitro ADEARN C/C(=N\O)c1ccccn1 100015747 166053610 /nfs/dbraw/zinc/05/36/10/166053610.db2.gz XEZORVGMRQRIMY-RMKNXTFCSA-N 0 0 136.154 1.280 50 30 ADEARN C/C(=N\N)c1ccccc1 4530126 166053729 /nfs/dbraw/zinc/05/37/29/166053729.db2.gz LEXOZHHIDPMMAC-JXMROGBWSA-N 0 0 134.182 1.369 50 30 ADEARN C/C(=N\O)c1cccs1 100020814 166053764 /nfs/dbraw/zinc/05/37/64/166053764.db2.gz HODHTVIKKXGOCP-FNORWQNLSA-N 0 0 141.195 1.946 50 30 ADEARN C/C(=N\O)c1ccc2c(c1)OCCO2 12410074 166053777 /nfs/dbraw/zinc/05/37/77/166053777.db2.gz OVZBNCGFDLVCLL-YRNVUSSQSA-N 0 0 193.202 1.656 50 30 ADEARN C/C(=N\O)c1ccccc1 12358696 166053812 /nfs/dbraw/zinc/05/38/12/166053812.db2.gz JHNRZXQVBKRYKN-VQHVLOKHSA-N 0 0 135.166 1.885 50 30 in-vitro ADEARN C/C(=N/O)c1cccnc1 12356952 166053847 /nfs/dbraw/zinc/05/38/47/166053847.db2.gz MSRXORUOQNNOKN-TWGQIWQCSA-N 0 0 136.154 1.280 50 30 ADEARN C/C(=N\O)c1cc2c(cc1N)OCO2 95884032 166053858 /nfs/dbraw/zinc/05/38/58/166053858.db2.gz WSEMYTWGFFNSBF-VZUCSPMQSA-N 0 0 194.190 1.196 50 30 in-vitro ADEARN C/C(=N\O)c1ccc(C)o1 6234240 166053874 /nfs/dbraw/zinc/05/38/74/166053874.db2.gz HZNJITMIJAXIJG-SOFGYWHQSA-N 0 0 139.154 1.786 50 30 ADEARN C/C(=N\[O-])C(=O)c1ccccc1 12362657 166053933 /nfs/dbraw/zinc/05/39/33/166053933.db2.gz YPINLRNGSGGJJT-JXMROGBWSA-N 0 0 163.176 1.719 50 30 in-vitro ADEARN C/C(=N\O)c1c(C)c[nH]c1C 100670462 166054213 /nfs/dbraw/zinc/05/42/13/166054213.db2.gz PNTRWIFOMIPRHB-JXMROGBWSA-N 0 0 152.197 1.830 50 30 ADEARN C/C(=N\O)c1c(C)nn(C)c1C 39947476 166054335 /nfs/dbraw/zinc/05/43/35/166054335.db2.gz ILRRUIZMBUAUSN-UXBLZVDNSA-N 0 0 167.212 1.235 50 30 ADEARN C/C(=N/[O-])c1ccc([N+](=O)[O-])cc1 100056217 166054475 /nfs/dbraw/zinc/05/44/75/166054475.db2.gz GFNBZVFYQPTWRK-TWGQIWQCSA-N 0 0 180.163 1.793 50 30 ADEARN C/C(=N\O)c1ccc[nH]1 14413017 166054481 /nfs/dbraw/zinc/05/44/81/166054481.db2.gz NIJWUHUBFCJIHK-VMPITWQZSA-N 0 0 124.143 1.213 50 30 ADEARN C/C(=N\[O-])C(=O)C1CCCCC1 16137225 166054511 /nfs/dbraw/zinc/05/45/11/166054511.db2.gz GIYZJSLQVOWCAR-JXMROGBWSA-N 0 0 169.224 1.986 50 30 ADEARN C/C(=N\O)c1ccc(C)cc1O 5542509 166054517 /nfs/dbraw/zinc/05/45/17/166054517.db2.gz OKHFHYLUACAYPT-JXMROGBWSA-N 0 0 165.192 1.899 50 30 ADEARN C/C(=N\O)c1ccco1 12866695 166054523 /nfs/dbraw/zinc/05/45/23/166054523.db2.gz RCUXWEHXMOUJCX-FNORWQNLSA-N 0 0 125.127 1.478 50 30 ADEARN C/C(=N/[O-])c1cccc([N+](=O)[O-])c1 17158430 166054612 /nfs/dbraw/zinc/05/46/12/166054612.db2.gz PDRKZXUNOXCETR-TWGQIWQCSA-N 0 0 180.163 1.793 50 30 ADEARN C/C(=N\N)C(C)(C)C 5048911 166054626 /nfs/dbraw/zinc/05/46/26/166054626.db2.gz HQEFLSCEXXFMQV-VMPITWQZSA-N 0 0 114.192 1.367 50 30 ADEARN C/C(=N\O)c1ccc2[nH]c(=O)[nH]c2c1 32627133 166054630 /nfs/dbraw/zinc/05/46/30/166054630.db2.gz DVHWMURJSSFXRW-LFYBBSHMSA-N 0 0 191.190 1.054 50 30 in-vitro ADEARN C/C(=N/O)c1ccc(N)cc1 16137235 166054754 /nfs/dbraw/zinc/05/47/54/166054754.db2.gz ZIBZGXFVQGQEBO-POHAHGRESA-N 0 0 150.181 1.467 50 30 ADEARN C/C(=N\O)c1ccc(O)cc1O 100032746 166054794 /nfs/dbraw/zinc/05/47/94/166054794.db2.gz FQPRUMXSHZSJGM-WEVVVXLNSA-N 0 0 167.164 1.296 50 30 biogenic,in-vitro ADEARN C/C(=N\O)C1CC1 13509755 166054874 /nfs/dbraw/zinc/05/48/74/166054874.db2.gz HTMLLPBZMWBCDN-GQCTYLIASA-N 0 0 99.133 1.247 50 30 ADEARN C/C(=N\N)c1ccc(C)cc1 4569158 166054893 /nfs/dbraw/zinc/05/48/93/166054893.db2.gz BAQJPIGWBCMBDQ-DHZHZOJOSA-N 0 0 148.209 1.678 50 30 ADEARN C/C(C/C(C)=N/O)=N/O 15835995 166055424 /nfs/dbraw/zinc/05/54/24/166055424.db2.gz WBRYLZHYOFBTPD-XGXWUAJZSA-N 0 0 130.147 1.077 50 30 ADEARN C/C(=N\[O-])c1cn2ccccc2[nH+]1 253495780 166055970 /nfs/dbraw/zinc/05/59/70/166055970.db2.gz QVOGMVJSWAOLMI-YRNVUSSQSA-N 0 0 175.191 1.533 50 30 ADEARN C/C(=N\n1cnnc1)c1ccco1 6492846 166056215 /nfs/dbraw/zinc/05/62/15/166056215.db2.gz SDYSOEVDUHATRW-YRNVUSSQSA-N 0 0 176.179 1.143 50 30 ADEARN C/C(C/C(C)=N/O)=N\O 96034867 166056261 /nfs/dbraw/zinc/05/62/61/166056261.db2.gz WBRYLZHYOFBTPD-YDFGWWAZSA-N 0 0 130.147 1.077 50 30 ADEARN C/C(=N\O)c1sc(C)nc1C 12016241 166056532 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/nfs/dbraw/zinc/11/52/83/166115283.db2.gz LCXXNKZQVOXMEH-QMMMGPOBSA-N 0 0 170.208 1.285 50 30 in-vitro ADEARN C=C(C)C(=O)OCC(F)(F)F 1665001 166115323 /nfs/dbraw/zinc/11/53/23/166115323.db2.gz QTKPMCIBUROOGY-UHFFFAOYSA-N 0 0 168.114 1.668 50 30 in-vitro ADEARN C=C(C)C(=O)OCC 1608906 166115338 /nfs/dbraw/zinc/11/53/38/166115338.db2.gz SUPCQIBBMFXVTL-UHFFFAOYSA-N 0 0 114.144 1.126 50 30 in-vitro,metabolite ADEARN C=C(C)C(=O)OCCF 2584300 166115426 /nfs/dbraw/zinc/11/54/26/166115426.db2.gz WPSKNCNCLSXMTN-UHFFFAOYSA-N 0 0 132.134 1.075 50 30 ADEARN C=C(C)C(=O)OCCOCC 1608914 166115455 /nfs/dbraw/zinc/11/54/55/166115455.db2.gz SFPNZPQIIAJXGL-UHFFFAOYSA-N 0 0 158.197 1.142 50 30 in-vitro ADEARN C=C(C)C(=O)OCCC 1665008 166115528 /nfs/dbraw/zinc/11/55/28/166115528.db2.gz NHARPDSAXCBDDR-UHFFFAOYSA-N 0 0 128.171 1.516 50 30 ADEARN C=C(C)C(=O)OCc1ccco1 1081193 166115539 /nfs/dbraw/zinc/11/55/39/166115539.db2.gz DWXAVNJYFLGAEF-UHFFFAOYSA-N 0 0 166.176 1.899 50 30 in-vitro ADEARN C=C(C)C(=O)O[C@H](C)CC 1665011 166115544 /nfs/dbraw/zinc/11/55/44/166115544.db2.gz VXTQKJXIZHSXBY-SSDOTTSWSA-N 0 0 142.198 1.904 50 30 ADEARN C=C(C)C(C)=O 1608904 166115591 /nfs/dbraw/zinc/11/55/91/166115591.db2.gz ZGHFDIIVVIFNPS-UHFFFAOYSA-N 0 0 84.118 1.152 50 30 endogenous,in-man ADEARN C=C(C)CC[C@H](O)COCC 3132663 166116189 /nfs/dbraw/zinc/11/61/89/166116189.db2.gz HVFWDJLFVFOHMZ-VIFPVBQESA-N 0 0 158.241 1.740 50 30 ADEARN C=C(C)CCOC(C)=O 4825506 166116266 /nfs/dbraw/zinc/11/62/66/166116266.db2.gz OCUAPVNNQFAQSM-UHFFFAOYSA-N 0 0 128.171 1.516 50 30 endogenous,in-man ADEARN C=C(C)CC(C)(C)O 2579182 166116687 /nfs/dbraw/zinc/11/66/87/166116687.db2.gz YYWMKLMWCPTKDJ-UHFFFAOYSA-N 0 0 114.188 1.724 50 30 ADEARN C=C(C)CC[C@@H](C)O 2508073 166116747 /nfs/dbraw/zinc/11/67/47/166116747.db2.gz RIEDLCPIEKXTTL-SSDOTTSWSA-N 0 0 114.188 1.724 50 30 in-vitro ADEARN C=C(C)CC1(C)C(=O)CCC1=O 34567166 166116757 /nfs/dbraw/zinc/11/67/57/166116757.db2.gz SJEGWSUNTITUPW-UHFFFAOYSA-N 0 0 166.220 1.891 50 30 ADEARN C=C(C)CC[C@@H](O)COCC 3132662 166116861 /nfs/dbraw/zinc/11/68/61/166116861.db2.gz HVFWDJLFVFOHMZ-SECBINFHSA-N 0 0 158.241 1.740 50 30 ADEARN C=C(C)CCOC 82762082 166117223 /nfs/dbraw/zinc/11/72/23/166117223.db2.gz RWOKSHXRXBYVOC-UHFFFAOYSA-N 0 0 100.161 1.599 50 30 in-vitro ADEARN C=C(C)CC[C@H](C)O 6020464 166117305 /nfs/dbraw/zinc/11/73/05/166117305.db2.gz RIEDLCPIEKXTTL-ZETCQYMHSA-N 0 0 114.188 1.724 50 30 in-vitro ADEARN C=C(C)CCCO 2507933 166117441 /nfs/dbraw/zinc/11/74/41/166117441.db2.gz LOFHPLKGPULNQP-UHFFFAOYSA-N 0 0 100.161 1.335 50 30 in-vitro ADEARN C=C(C)CCC#N 2557576 166117903 /nfs/dbraw/zinc/11/79/03/166117903.db2.gz XGXZPXIIEIAJKL-UHFFFAOYSA-N 0 0 95.145 1.866 50 30 ADEARN C=C(C)CCCC(=O)OC 32302555 166118001 /nfs/dbraw/zinc/11/80/01/166118001.db2.gz XUUOSBRRQHFVNM-UHFFFAOYSA-N 0 0 142.198 1.906 50 30 in-vitro ADEARN C=C(C)CCC(=O)OCC 2545332 166118010 /nfs/dbraw/zinc/11/80/10/166118010.db2.gz RRTBSPBUHUUTHR-UHFFFAOYSA-N 0 0 142.198 1.906 50 30 ADEARN C=C(C)CNC(=S)n1ccnc1C 406780 166119604 /nfs/dbraw/zinc/11/96/04/166119604.db2.gz XIUVQQSJIWPWMP-UHFFFAOYSA-N 0 0 195.291 1.490 50 30 ADEARN C=C(C)CN1C(=O)CSC1=O 2362009 166120094 /nfs/dbraw/zinc/12/00/94/166120094.db2.gz SUOJKOUDXSPWGU-UHFFFAOYSA-N 0 0 171.221 1.258 50 30 ADEARN C=C(C)CN1CCCCCC1=O 492348 166120423 /nfs/dbraw/zinc/12/04/23/166120423.db2.gz GKZZVSQOEDRSEQ-UHFFFAOYSA-N 0 0 167.252 1.965 50 30 ADEARN C=C(C)CNC(=O)OCC 3121809 166120849 /nfs/dbraw/zinc/12/08/49/166120849.db2.gz MWJLFRXTGYTJPE-UHFFFAOYSA-N 0 0 143.186 1.309 50 30 ADEARN C=C(C)CN(CC)Cc1nc(C)no1 58246470 166121338 /nfs/dbraw/zinc/12/13/38/166121338.db2.gz JUETYGKGJRZJNR-UHFFFAOYSA-N 0 0 195.266 1.776 50 30 ADEARN C=C(C)COC(C)=O 1845661 166122208 /nfs/dbraw/zinc/12/22/08/166122208.db2.gz IVKYUXHYUAMPMT-UHFFFAOYSA-N 0 0 114.144 1.126 50 30 in-vitro ADEARN C=C(C)COC 32151186 166122888 /nfs/dbraw/zinc/12/28/88/166122888.db2.gz IFUHHVOEHBXDPB-UHFFFAOYSA-N 0 0 86.134 1.209 50 30 ADEARN C=C(C)CS 39363489 166124392 /nfs/dbraw/zinc/12/43/92/166124392.db2.gz UFJYVTQALAAQEQ-UHFFFAOYSA-N 0 0 88.175 1.492 50 30 ADEARN C=C(C)C[C@@H](C)O 2508069 166124566 /nfs/dbraw/zinc/12/45/66/166124566.db2.gz KPHPTSMXBAVNPX-ZCFIWIBFSA-N 0 0 100.161 1.333 50 30 ADEARN C=C(C)C[C@H](O)/C=C/C 2166490 166124722 /nfs/dbraw/zinc/12/47/22/166124722.db2.gz MDTLRZIDFDKYHS-WTSVBCDHSA-N 0 0 126.199 1.890 50 30 ADEARN C=C(C)CSc1nc(N)cc(=O)[nH]1 18097810 166124778 /nfs/dbraw/zinc/12/47/78/166124778.db2.gz TYMIWXSTBSUNGN-UHFFFAOYSA-N 0 0 197.263 1.020 50 30 ADEARN C=C(C)CSc1nc(C)cc(=O)[nH]1 12139843 166124803 /nfs/dbraw/zinc/12/48/03/166124803.db2.gz AWFGXORACCBFTC-UHFFFAOYSA-N 0 0 196.275 1.747 50 30 ADEARN C=C(C)CSC 5158304 166124825 /nfs/dbraw/zinc/12/48/25/166124825.db2.gz OFSJHBMVJFGCIG-UHFFFAOYSA-N 0 0 102.202 1.926 50 30 ADEARN C=C(C)CSc1nnc([C@H](C)N)o1 5100047 166124920 /nfs/dbraw/zinc/12/49/20/166124920.db2.gz GCZMOBCEGKUKNR-LURJTMIESA-N 0 0 199.279 1.758 50 30 ADEARN C=C(C)CSc1nnc([C@@H](C)N)o1 6703856 166125256 /nfs/dbraw/zinc/12/52/56/166125256.db2.gz GCZMOBCEGKUKNR-ZCFIWIBFSA-N 0 0 199.279 1.758 50 30 ADEARN C=C(C)C[C@@H](O)C(=C)C 2165853 166125269 /nfs/dbraw/zinc/12/52/69/166125269.db2.gz QQMFDURNWCUKNS-MRVPVSSYSA-N 0 0 126.199 1.890 50 30 ADEARN C=C(C)COc1ccc(C(N)=O)cc1 8704730 166125404 /nfs/dbraw/zinc/12/54/04/166125404.db2.gz OXJOBKGJALXIQC-UHFFFAOYSA-N 0 0 191.230 1.740 50 30 ADEARN C=C(C)Cc1c(C)[nH]c(=S)[nH]c1=O 18117438 166125439 /nfs/dbraw/zinc/12/54/39/166125439.db2.gz IKZDMFHLBOUPFW-UHFFFAOYSA-N 0 0 196.275 1.860 50 30 ADEARN C=C(C)C[C@@H](O)/C=C/C 2166487 166125719 /nfs/dbraw/zinc/12/57/19/166125719.db2.gz MDTLRZIDFDKYHS-ZJELKQJVSA-N 0 0 126.199 1.890 50 30 ADEARN C=C(C)COCOCCOC 3070153 166126161 /nfs/dbraw/zinc/12/61/61/166126161.db2.gz SAMYCWLYAYCQRM-UHFFFAOYSA-N 0 0 160.213 1.200 50 30 ADEARN C=C(C)C[C@H](C)O 6020354 166126287 /nfs/dbraw/zinc/12/62/87/166126287.db2.gz KPHPTSMXBAVNPX-LURJTMIESA-N 0 0 100.161 1.333 50 30 ADEARN C=C(C)C[C@H](O)C(=C)C 2165852 166126306 /nfs/dbraw/zinc/12/63/06/166126306.db2.gz QQMFDURNWCUKNS-QMMMGPOBSA-N 0 0 126.199 1.890 50 30 ADEARN C=C(C)CS(=O)(=O)c1ccccn1 478208 166126361 /nfs/dbraw/zinc/12/63/61/166126361.db2.gz VGOOYJUBQIDSAX-UHFFFAOYSA-N 0 0 197.259 1.431 50 30 ADEARN C=C(C)Cn1nc(C)c(C=O)c1C 4511299 166127086 /nfs/dbraw/zinc/12/70/86/166127086.db2.gz BENSAAFMOSMIHX-UHFFFAOYSA-N 0 0 178.235 1.889 50 30 ADEARN C=C(C)Cn1c(=O)[nH]c2ccccc21 553163 166127221 /nfs/dbraw/zinc/12/72/21/166127221.db2.gz WVQWXGGOVLVMSB-UHFFFAOYSA-N 0 0 188.230 1.906 50 30 ADEARN C=C(C)Cl 2034768 166127248 /nfs/dbraw/zinc/12/72/48/166127248.db2.gz PNLQPWWBHXMFCA-UHFFFAOYSA-N 0 0 76.526 1.759 50 30 ADEARN C=C(C)NS(=O)(=O)c1ccccc1 342769 166127502 /nfs/dbraw/zinc/12/75/02/166127502.db2.gz NZJXTZBSDGSPSL-UHFFFAOYSA-N 0 0 197.259 1.499 50 30 ADEARN C=C(C)[C@H]1CC[C@](C)(O)[C@H](O)C1 5158403 166128284 /nfs/dbraw/zinc/12/82/84/166128284.db2.gz WKZWTZTZWGWEGE-AEJSXWLSSA-N 0 0 170.252 1.475 50 30 biogenic,in-vitro ADEARN C=C(C)[C@@H]1Cc2nc(N)nc(C)c2C1 248514 166128614 /nfs/dbraw/zinc/12/86/14/166128614.db2.gz SJUHHZQYXMFGRA-QMMMGPOBSA-N 0 0 189.262 1.658 50 30 biogenic ADEARN C=C(C)[C@@](C)(O)C(C)C 3132334 166128764 /nfs/dbraw/zinc/12/87/64/166128764.db2.gz VMYQHRVPXPVJNA-MRVPVSSYSA-N 0 0 128.215 1.970 50 30 ADEARN C=C(C)[C@@H]1OC(=O)C=C1OC 71773999 166128887 /nfs/dbraw/zinc/12/88/87/166128887.db2.gz MFTHCVVPOOJCCD-QMMMGPOBSA-N 0 0 154.165 1.018 50 30 ADEARN C=C(C)[C@H]1CC(=O)[C@]2(C)O[C@@H]2C1 4098372 166129660 /nfs/dbraw/zinc/12/96/60/166129660.db2.gz YGMNGQDLUQECTO-SFGNSQDASA-N 0 0 166.220 1.699 50 30 endogenous,in-man ADEARN C=C(C)[C@H]1CC(=O)[C@@]2(C)O[C@H]2C1 17027267 166129714 /nfs/dbraw/zinc/12/97/14/166129714.db2.gz YGMNGQDLUQECTO-UJNFCWOMSA-N 0 0 166.220 1.699 50 30 ADEARN C=C(C)[C@H](O)CC[C@@H](O)C(=C)C 3132387 166129816 /nfs/dbraw/zinc/12/98/16/166129816.db2.gz WHADXGQXPFQETJ-NXEZZACHSA-N 0 0 170.252 1.641 50 30 ADEARN C=C(C)[C@H](C)C(C)=O 101013139 166129898 /nfs/dbraw/zinc/12/98/98/166129898.db2.gz OMLNXIAGTIURON-LURJTMIESA-N 0 0 112.172 1.788 50 30 ADEARN C=C(C)[C@@H]1CC[C@](C)(O)[C@@H](O)C1 4097366 166130268 /nfs/dbraw/zinc/13/02/68/166130268.db2.gz WKZWTZTZWGWEGE-UTLUCORTSA-N 0 0 170.252 1.475 50 30 biogenic,in-vitro ADEARN C=C(C)[C@H]1OC(=O)C=C1OC 71773998 166131493 /nfs/dbraw/zinc/13/14/93/166131493.db2.gz MFTHCVVPOOJCCD-MRVPVSSYSA-N 0 0 154.165 1.018 50 30 ADEARN C=C(C)[C@H]1Cc2nc(N)nc(C)c2C1 248516 166132081 /nfs/dbraw/zinc/13/20/81/166132081.db2.gz SJUHHZQYXMFGRA-MRVPVSSYSA-N 0 0 189.262 1.658 50 30 biogenic ADEARN C=C(C)[C@](C)(O)C(C)C 3132335 166133371 /nfs/dbraw/zinc/13/33/71/166133371.db2.gz VMYQHRVPXPVJNA-QMMMGPOBSA-N 0 0 128.215 1.970 50 30 ADEARN C=C(C)n1c(=O)[nH]c2ccccc21 4134439 166133390 /nfs/dbraw/zinc/13/33/90/166133390.db2.gz XFASJWLBXHWUMW-UHFFFAOYSA-N 0 0 174.203 1.820 50 30 in-vitro ADEARN C=C(CC)C(=O)OC 1841388 166134097 /nfs/dbraw/zinc/13/40/97/166134097.db2.gz JKJJSJJGBZXUQV-UHFFFAOYSA-N 0 0 114.144 1.126 50 30 in-vitro ADEARN C=C(CC[NH+](CC)CC)C(=O)[O-] 113179230 166134107 /nfs/dbraw/zinc/13/41/07/166134107.db2.gz JSEVCYGGSQFHNX-UHFFFAOYSA-N 0 0 171.240 1.359 50 30 ADEARN C=C(CCC)C(=O)OCC 2548249 166134279 /nfs/dbraw/zinc/13/42/79/166134279.db2.gz MXUMJFMINXROCH-UHFFFAOYSA-N 0 0 142.198 1.906 50 30 ADEARN C=C(CC(=O)OCC)C(=O)OCC 1577035 166134308 /nfs/dbraw/zinc/13/43/08/166134308.db2.gz ZEFVHSWKYCYFFL-UHFFFAOYSA-N 0 0 186.207 1.059 50 30 in-vitro ADEARN C=C(CC(C)C)C(=O)OC 142415545 166134362 /nfs/dbraw/zinc/13/43/62/166134362.db2.gz FVAWMVZVWUHHOB-UHFFFAOYSA-N 0 0 142.198 1.762 50 30 in-vitro ADEARN C=C(CC)C(=O)OCC 1583128 166134593 /nfs/dbraw/zinc/13/45/93/166134593.db2.gz OUGJKAQEYOUGKG-UHFFFAOYSA-N 0 0 128.171 1.516 50 30 in-vitro ADEARN C=C(Cl)CF 63146279 166135393 /nfs/dbraw/zinc/13/53/93/166135393.db2.gz ZYVSNYBYAYMMQV-UHFFFAOYSA-N 0 0 94.516 1.708 50 30 in-vitro ADEARN C=C(Cl)CN1CCC(O)CC1 48343948 166136184 /nfs/dbraw/zinc/13/61/84/166136184.db2.gz JDIRHNGVHOASSG-UHFFFAOYSA-N 0 0 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in-man ADEARN C=CC[C@@]1(O)C(=O)Nc2ccccc21 280837 166202099 /nfs/dbraw/zinc/20/20/99/166202099.db2.gz DFYBEJXLQXRVCP-NSHDSACASA-N 0 0 189.214 1.402 50 30 ADEARN C=CC[C@@](C)(O)C(C)C 5761241 166202163 /nfs/dbraw/zinc/20/21/63/166202163.db2.gz YGYJSFXFOXFEOD-MRVPVSSYSA-N 0 0 128.215 1.970 50 30 in-vitro ADEARN C=CC[C@@](C)(O)C(F)(F)F 8698317 166202185 /nfs/dbraw/zinc/20/21/85/166202185.db2.gz LKWZHVSATIWGLH-RXMQYKEDSA-N 0 0 154.131 1.876 50 30 in-vitro ADEARN C=CC[C@@H]1CCOC1=O 39243613 166202296 /nfs/dbraw/zinc/20/22/96/166202296.db2.gz USLBMAZTSPYPLP-ZCFIWIBFSA-N 0 0 126.155 1.126 50 30 ADEARN C=CC[C@H](C#N)C(=O)OCC 38350185 166202348 /nfs/dbraw/zinc/20/23/48/166202348.db2.gz GZPKRYGHDHDCKH-SSDOTTSWSA-N 0 0 153.181 1.265 50 30 ADEARN C=CC[C@H](C(N)=O)C(C)C 2040875 166202383 /nfs/dbraw/zinc/20/23/83/166202383.db2.gz HINLFAQOKAHXOD-ZETCQYMHSA-N 0 0 141.214 1.320 50 30 in-vitro ADEARN C=CC[C@@](O)(C(=O)OC)C(F)(F)F 16082667 166202407 /nfs/dbraw/zinc/20/24/07/166202407.db2.gz 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/nfs/dbraw/zinc/20/35/78/166203578.db2.gz AQTUHJABKZECGA-ZETCQYMHSA-N 0 0 114.188 1.724 50 30 ADEARN C=CC[C@H](O)C(=C)C 2169054 166203605 /nfs/dbraw/zinc/20/36/05/166203605.db2.gz RXPIKCXXXVLDLD-ZETCQYMHSA-N 0 0 112.172 1.500 50 30 ADEARN C=CC[C@H](O)C(F)(F)F 8698314 166203614 /nfs/dbraw/zinc/20/36/14/166203614.db2.gz LWFLVOBZYLXRMP-BYPYZUCNSA-N 0 0 140.104 1.486 50 30 ADEARN C=CC[C@H](F)C(C)=O 34087494 166203735 /nfs/dbraw/zinc/20/37/35/166203735.db2.gz LXAJQPAQDINXTH-LURJTMIESA-N 0 0 116.135 1.490 50 30 ADEARN C=CC[C@H](O)[C@H]1COC(C)(C)O1 38312348 166203821 /nfs/dbraw/zinc/20/38/21/166203821.db2.gz JLOSETSSWWTNSQ-JGVFFNPUSA-N 0 0 172.224 1.075 50 30 ADEARN C=CC[C@H](O)C(=O)OCCCCC 87492880 166203883 /nfs/dbraw/zinc/20/38/83/166203883.db2.gz JPNCLVHJEKDQNK-VIFPVBQESA-N 0 0 186.251 1.657 50 30 ADEARN C=CC[C@H](O)/C=C\C 4582346 166203930 /nfs/dbraw/zinc/20/39/30/166203930.db2.gz SIYWFIPUQCEZII-NGAMADIESA-N 0 0 112.172 1.500 50 30 ADEARN C=CC[C@H](O)CC 2032295 166203947 /nfs/dbraw/zinc/20/39/47/166203947.db2.gz UOGFCIYBLKSQHL-ZCFIWIBFSA-N 0 0 100.161 1.333 50 30 in-vitro ADEARN C=CC[C@H](O)C(C)(C)C 2165923 166203955 /nfs/dbraw/zinc/20/39/55/166203955.db2.gz PXYGGMCZALUAQW-ZETCQYMHSA-N 0 0 128.215 1.970 50 30 ADEARN C=CC[C@H]1CCOC1=O 39243614 166204944 /nfs/dbraw/zinc/20/49/44/166204944.db2.gz USLBMAZTSPYPLP-LURJTMIESA-N 0 0 126.155 1.126 50 30 ADEARN C=CC[C@](C)(O)C(F)(F)F 8698318 166205002 /nfs/dbraw/zinc/20/50/02/166205002.db2.gz LKWZHVSATIWGLH-YFKPBYRVSA-N 0 0 154.131 1.876 50 30 in-vitro ADEARN C=CC[C@](C)(O)CC 2039436 166205026 /nfs/dbraw/zinc/20/50/26/166205026.db2.gz GBARKLJMQRUBKV-SSDOTTSWSA-N 0 0 114.188 1.724 50 30 in-vitro ADEARN C=CC[C@]1(O)C(=O)Nc2ccccc21 280836 166205289 /nfs/dbraw/zinc/20/52/89/166205289.db2.gz DFYBEJXLQXRVCP-LLVKDONJSA-N 0 0 189.214 1.402 50 30 ADEARN C=CC[C@](C)(O)C(C)C 5761464 166206053 /nfs/dbraw/zinc/20/60/53/166206053.db2.gz YGYJSFXFOXFEOD-QMMMGPOBSA-N 0 0 128.215 1.970 50 30 in-vitro ADEARN C=CCc1cc(C=O)cc(OC)c1O 1461676 166206744 /nfs/dbraw/zinc/20/67/44/166206744.db2.gz IJGXTTPJTDSRBO-UHFFFAOYSA-N 0 0 192.214 1.942 50 30 in-vitro ADEARN C=CCc1ccc(O)cc1O 14680037 166206902 /nfs/dbraw/zinc/20/69/02/166206902.db2.gz VXUCMXVCGIAHHR-UHFFFAOYSA-N 0 0 150.177 1.826 50 30 biogenic ADEARN C=CCc1c(C=O)ccc(OC)c1O 2562217 166206907 /nfs/dbraw/zinc/20/69/07/166206907.db2.gz JICUCNBJIIJEBA-UHFFFAOYSA-N 0 0 192.214 1.942 50 30 ADEARN C=CCc1ccc(O)c(O)c1 586482 166206928 /nfs/dbraw/zinc/20/69/28/166206928.db2.gz FHEHIXJLCWUPCZ-UHFFFAOYSA-N 0 0 150.177 1.826 50 30 biogenic,in-vitro ADEARN C=CCc1c(Cl)nc(N)[nH]c1=O 8729797 166206938 /nfs/dbraw/zinc/20/69/38/166206938.db2.gz GDZVRXXTZHBWDM-UHFFFAOYSA-N 0 0 185.614 1.146 50 30 ADEARN C=CCc1ccc(OC)c(OC)n1 35270378 166206943 /nfs/dbraw/zinc/20/69/43/166206943.db2.gz DWNPBGILLMBQPP-UHFFFAOYSA-N 0 0 179.219 1.827 50 30 in-vitro ADEARN C=CCc1cc(C#N)ccc1O 1562024 166206980 /nfs/dbraw/zinc/20/69/80/166206980.db2.gz ORYLHBCOOJPTRE-UHFFFAOYSA-N 0 0 159.188 1.992 50 30 ADEARN C=CCc1c(O)cccc1C=O 157784 166207011 /nfs/dbraw/zinc/20/70/11/166207011.db2.gz QVHRAGBOMUXWRI-UHFFFAOYSA-N 0 0 162.188 1.933 50 30 in-vitro ADEARN C=CCc1cc(C(N)=O)ccc1OC 24613798 166207026 /nfs/dbraw/zinc/20/70/26/166207026.db2.gz JEKWYQLSYUQOJV-UHFFFAOYSA-N 0 0 191.230 1.523 50 30 ADEARN C=CCc1cc(C=O)c(O)c(OC)c1 2027624 166207089 /nfs/dbraw/zinc/20/70/89/166207089.db2.gz FDHXEIOBIOVBEN-UHFFFAOYSA-N 0 0 192.214 1.942 50 30 in-vitro ADEARN C=CCc1c(C)nc(N)nc1Cl 4575290 166207131 /nfs/dbraw/zinc/20/71/31/166207131.db2.gz YNTBOVDPQBPDRF-UHFFFAOYSA-N 0 0 183.642 1.749 50 30 in-vitro ADEARN C=CCc1cc(OC)c(O)cc1C=O 3125001 166207147 /nfs/dbraw/zinc/20/71/47/166207147.db2.gz LVCUXKHSEVMELI-UHFFFAOYSA-N 0 0 192.214 1.942 50 30 ADEARN C=CCc1c(C)[nH]c(=S)[nH]c1=O 17744095 166207153 /nfs/dbraw/zinc/20/71/53/166207153.db2.gz IBWZVOPQOIWLAD-UHFFFAOYSA-N 0 0 182.248 1.469 50 30 ADEARN C=CCc1c(C)nc(SC)[nH]c1=O 18058384 166207173 /nfs/dbraw/zinc/20/71/73/166207173.db2.gz 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SBCUCTGDLIUQRC-UHFFFAOYSA-N 0 0 178.191 1.906 50 30 ADEARN C=CCn1cc([N+](=O)[O-])nc1C 84146 166208150 /nfs/dbraw/zinc/20/81/50/166208150.db2.gz NSPRVKRGZZVZLX-UHFFFAOYSA-N 0 0 167.168 1.286 50 30 ADEARN C=CCn1c(C)cc(C)c(C#N)c1=O 1399370 166208175 /nfs/dbraw/zinc/20/81/75/166208175.db2.gz HKAGKBWOPMRCET-UHFFFAOYSA-N 0 0 188.230 1.523 50 30 ADEARN C=CCc1cccc(OC)n1 43209563 166208202 /nfs/dbraw/zinc/20/82/02/166208202.db2.gz BSJFJABVHNHPMS-UHFFFAOYSA-N 0 0 149.193 1.819 50 30 ADEARN C=CCc1ccccc1OCC(N)=O 3995597 166208285 /nfs/dbraw/zinc/20/82/85/166208285.db2.gz RGARDNPGFXGUNU-UHFFFAOYSA-N 0 0 191.230 1.279 50 30 ADEARN C=CCn1c(CO)nc2ccccc21 117410 166208286 /nfs/dbraw/zinc/20/82/86/166208286.db2.gz WCFBNPLGHKARRT-UHFFFAOYSA-N 0 0 188.230 1.715 50 30 in-vitro ADEARN C=CCc1cnc2c(c1)ncn2C 38534114 166208287 /nfs/dbraw/zinc/20/82/87/166208287.db2.gz HAIHJGPDLSURFH-UHFFFAOYSA-N 0 0 173.219 1.697 50 30 in-vitro ADEARN C=CCn1c(CCCO)n[nH]c1=S 5668221 166208353 /nfs/dbraw/zinc/20/83/53/166208353.db2.gz SJLNLYCHKLPFFW-UHFFFAOYSA-N 0 0 199.279 1.052 50 30 ADEARN C=CCn1c(N)c(C#N)sc1=S 39947570 166208363 /nfs/dbraw/zinc/20/83/63/166208363.db2.gz XEZSZCKVEZGVGM-UHFFFAOYSA-N 0 0 197.288 1.919 50 30 in-vitro ADEARN C=CCn1c(=O)cc(OC)[nH]c1=S 13957373 166208365 /nfs/dbraw/zinc/20/83/65/166208365.db2.gz GGJIKLKVIDSJMT-UHFFFAOYSA-N 0 0 198.247 1.100 50 30 ADEARN C=CCc1cccc(N)c1N 39048310 166208376 /nfs/dbraw/zinc/20/83/76/166208376.db2.gz VEMJTFKCHDTFMC-UHFFFAOYSA-N 0 0 148.209 1.580 50 30 in-vitro ADEARN C=CCc1cccc(C(=O)OC)c1N 39083689 166208391 /nfs/dbraw/zinc/20/83/91/166208391.db2.gz SYEBUTMQOLXXRU-UHFFFAOYSA-N 0 0 191.230 1.784 50 30 ADEARN C=CCc1cccc(O)c1O 525547 166208404 /nfs/dbraw/zinc/20/84/04/166208404.db2.gz PARWTEYYJSDGQM-UHFFFAOYSA-N 0 0 150.177 1.826 50 30 biogenic ADEARN C=CCc1ccccc1N 33753722 166208422 /nfs/dbraw/zinc/20/84/22/166208422.db2.gz LVFFFZMLLZHVNL-UHFFFAOYSA-N 0 0 133.194 1.997 50 30 in-vitro ADEARN C=CCn1c(=O)cc(C)[nH]c1=S 5818150 166208429 /nfs/dbraw/zinc/20/84/29/166208429.db2.gz AXULPMJUAHSRPI-UHFFFAOYSA-N 0 0 182.248 1.400 50 30 ADEARN C=CCn1c(C)n[nH]c1=S 3296825 166208440 /nfs/dbraw/zinc/20/84/40/166208440.db2.gz AMYLVBJMISUQDV-UHFFFAOYSA-N 0 0 155.226 1.435 50 30 in-vitro ADEARN C=CCn1cc(Br)cn1 38074763 166208516 /nfs/dbraw/zinc/20/85/16/166208516.db2.gz KMMQAURXVMBQLW-UHFFFAOYSA-N 0 0 187.040 1.832 50 30 in-vitro ADEARN C=CCN1C(=S)N=NC1CC 2569115 166208522 /nfs/dbraw/zinc/20/85/22/166208522.db2.gz XZBZKFSXOSSXLY-UHFFFAOYSA-N 0 0 169.253 1.315 50 30 ADEARN C=CCN1C(=S)N=NC1C(C)C 5977385 166208537 /nfs/dbraw/zinc/20/85/37/166208537.db2.gz XHQBOBWLBDYQDW-UHFFFAOYSA-N 0 0 183.280 1.876 50 30 in-vitro ADEARN C=CCc1cccnc1 39367467 166208543 /nfs/dbraw/zinc/20/85/43/166208543.db2.gz LOJXZAFBAAKKJG-UHFFFAOYSA-N 0 0 119.167 1.810 50 30 in-vitro ADEARN C=CCn1c(COC)n[nH]c1=S 6735406 166208572 /nfs/dbraw/zinc/20/85/72/166208572.db2.gz LPTPGPHLRQRFSG-UHFFFAOYSA-N 0 0 185.252 1.273 50 30 ADEARN C=CCc1cccc(C=O)c1O 1420514 166208671 /nfs/dbraw/zinc/20/86/71/166208671.db2.gz INLWEXRRMUMHKB-UHFFFAOYSA-N 0 0 162.188 1.933 50 30 in-vitro ADEARN C=CCn1c(C(C)(C)O)n[nH]c1=S 16957876 166208715 /nfs/dbraw/zinc/20/87/15/166208715.db2.gz IWVXAMNVFVTCJS-UHFFFAOYSA-N 0 0 199.279 1.354 50 30 ADEARN C=CCn1cc(C=O)c(C)n1 862692 166208769 /nfs/dbraw/zinc/20/87/69/166208769.db2.gz USQJNIWLBVSSQI-UHFFFAOYSA-N 0 0 150.181 1.190 50 30 in-vitro ADEARN C=CCn1c(=O)[nH]c2ccccc21 2484787 166208810 /nfs/dbraw/zinc/20/88/10/166208810.db2.gz IBUITUADTJVMAY-UHFFFAOYSA-N 0 0 174.203 1.516 50 30 ADEARN C=CCn1ccccc1=N 101370658 166209693 /nfs/dbraw/zinc/20/96/93/166209693.db2.gz MHZZVJXTLPZDII-UHFFFAOYSA-N 0 0 134.182 1.154 50 30 ADEARN C=CCn1nc(C)c(C=O)c1C 33414664 166209742 /nfs/dbraw/zinc/20/97/42/166209742.db2.gz ADAFMKMRZDCHLP-UHFFFAOYSA-N 0 0 164.208 1.498 50 30 in-vitro ADEARN C=CCn1cnc(Cl)n1 96032230 166209761 /nfs/dbraw/zinc/20/97/61/166209761.db2.gz DIYQRJHMWQHYBU-UHFFFAOYSA-N 0 0 143.577 1.118 50 30 ADEARN C=CCn1ncc2ccc(N)cc21 11757157 166210131 /nfs/dbraw/zinc/21/01/31/166210131.db2.gz BNGYJOOZQDHMCO-UHFFFAOYSA-N 0 0 173.219 1.805 50 30 ADEARN C=CCn1cccn1 399151 166210366 /nfs/dbraw/zinc/21/03/66/166210366.db2.gz BPPPRRLOPGKVMQ-UHFFFAOYSA-N 0 0 108.144 1.069 50 30 in-vitro ADEARN C=CCn1cnc2sccc2c1=O 40024286 166210521 /nfs/dbraw/zinc/21/05/21/166210521.db2.gz UTYGFPRHQOQEPC-UHFFFAOYSA-N 0 0 192.243 1.644 50 30 ADEARN C=CCn1cccc1 14684330 166210547 /nfs/dbraw/zinc/21/05/47/166210547.db2.gz JHFNJRVFKOQALR-UHFFFAOYSA-N 0 0 107.156 1.674 50 30 ADEARN C=CCn1ccc2cc[nH]c(=O)c21 71289323 166210615 /nfs/dbraw/zinc/21/06/15/166210615.db2.gz WGXYEGSWQDXYHR-UHFFFAOYSA-N 0 0 174.203 1.516 50 30 ADEARN C=CCn1nc2ccccc2n1 5283207 166210643 /nfs/dbraw/zinc/21/06/43/166210643.db2.gz UHFALMMOJCUHQI-UHFFFAOYSA-N 0 0 159.192 1.617 50 30 ADEARN C=CCn1ncc(C=O)c1C 4992654 166210687 /nfs/dbraw/zinc/21/06/87/166210687.db2.gz DUBVKFJTRDGXSE-UHFFFAOYSA-N 0 0 150.181 1.190 50 30 in-vitro ADEARN C=CCn1cn[nH]c1=S 4593968 166210732 /nfs/dbraw/zinc/21/07/32/166210732.db2.gz YOJMCUNJVJCMGP-UHFFFAOYSA-N 0 0 141.199 1.127 50 30 in-vitro ADEARN C=CCn1cccc1C=O 20154853 166210768 /nfs/dbraw/zinc/21/07/68/166210768.db2.gz PNZWYEBTQGJWJX-UHFFFAOYSA-N 0 0 135.166 1.487 50 30 in-vitro ADEARN C=CCn1ncnc1Cl 96032088 166210784 /nfs/dbraw/zinc/21/07/84/166210784.db2.gz IDHYLWBSBWKJPN-UHFFFAOYSA-N 0 0 143.577 1.118 50 30 ADEARN C=CCn1nnc2ccccc21 404208 166210912 /nfs/dbraw/zinc/21/09/12/166210912.db2.gz SZWKYXJUXZLUDP-UHFFFAOYSA-N 0 0 159.192 1.617 50 30 in-vitro ADEARN C=CCn1nc(C)cc1C 399154 166210929 /nfs/dbraw/zinc/21/09/29/166210929.db2.gz NXAGTQRRYZTDKV-UHFFFAOYSA-N 0 0 136.198 1.686 50 30 in-vitro ADEARN C=COC(=O)C(=C)C 1665002 166210953 /nfs/dbraw/zinc/21/09/53/166210953.db2.gz FFYWKOUKJFCBAM-UHFFFAOYSA-N 0 0 112.128 1.249 50 30 in-vitro ADEARN C=CCn1ccccc1=O 2390980 166210973 /nfs/dbraw/zinc/21/09/73/166210973.db2.gz QXLAXTADFRGVIS-UHFFFAOYSA-N 0 0 135.166 1.034 50 30 in-vitro ADEARN C=CCn1ccnc1 389820 166211019 /nfs/dbraw/zinc/21/10/19/166211019.db2.gz XLXCHZCQTCBUOX-UHFFFAOYSA-N 0 0 108.144 1.069 50 30 in-vitro ADEARN C=CS(=O)(=O)c1ccc(C#N)cc1 35322369 166211397 /nfs/dbraw/zinc/21/13/97/166211397.db2.gz WOZYEFAAGSUPPO-UHFFFAOYSA-N 0 0 193.227 1.475 50 30 in-vitro ADEARN C=CS(=O)(=O)c1cccc(C#N)c1 83255170 166211977 /nfs/dbraw/zinc/21/19/77/166211977.db2.gz ZTFLDUNTGJPMLI-UHFFFAOYSA-N 0 0 193.227 1.475 50 30 in-vitro ADEARN C=COCC(=C)C 34199630 166212024 /nfs/dbraw/zinc/21/20/24/166212024.db2.gz GBHHYHNRBWGLBL-UHFFFAOYSA-N 0 0 98.145 1.723 50 30 ADEARN C=C[C@@H](C)CC[C@H](O)C(C)(C)O 2109405 166212679 /nfs/dbraw/zinc/21/26/79/166212679.db2.gz SKKRPDNROZIXRQ-BDAKNGLRSA-N 0 0 172.268 1.721 50 30 biogenic ADEARN C=C[C@@H](C)CC[C@@H](O)C(C)(C)O 2109408 166212822 /nfs/dbraw/zinc/21/28/22/166212822.db2.gz SKKRPDNROZIXRQ-RKDXNWHRSA-N 0 0 172.268 1.721 50 30 biogenic ADEARN C=C[C@@H](C)[C@H](O)C=C 44143814 166212915 /nfs/dbraw/zinc/21/29/15/166212915.db2.gz YOMWMUYNRRPMGP-RNFRBKRXSA-N 0 0 112.172 1.355 50 30 ADEARN C=C[C@@H](C)OC(C)=O 394373 166212929 /nfs/dbraw/zinc/21/29/29/166212929.db2.gz LYWCPTCPTWCZSZ-RXMQYKEDSA-N 0 0 114.144 1.124 50 30 ADEARN C=C[C@@H](CC)OC(C)=O 32175746 166213167 /nfs/dbraw/zinc/21/31/67/166213167.db2.gz MRLKTTBPWZXARX-ZETCQYMHSA-N 0 0 128.171 1.514 50 30 in-vitro ADEARN C=C[C@@H](CO)NC(=O)OC(C)(C)C 34078091 166213171 /nfs/dbraw/zinc/21/31/71/166213171.db2.gz HYVYNSIWYIWTCK-ZETCQYMHSA-N 0 0 187.239 1.058 50 30 ADEARN C=C[C@@H](C)OC(=O)n1ccnc1 86012847 166213223 /nfs/dbraw/zinc/21/32/23/166213223.db2.gz MIGVSMIPNMLWRT-SSDOTTSWSA-N 0 0 166.180 1.442 50 30 ADEARN C=C[C@@H](CC=O)NC(=O)OC(C)(C)C 72481770 166213237 /nfs/dbraw/zinc/21/32/37/166213237.db2.gz JMUPFNSOKZVKTF-QMMMGPOBSA-N 0 0 199.250 1.655 50 30 ADEARN C=C[C@@H](O)C#CC(C)(C)C 2541496 166214422 /nfs/dbraw/zinc/21/44/22/166214422.db2.gz MOWPBNFGGOHZRW-MRVPVSSYSA-N 0 0 138.210 1.583 50 30 in-vitro ADEARN C=C[C@@H](O)Cc1c(C)n[nH]c1C 492962 166214478 /nfs/dbraw/zinc/21/44/78/166214478.db2.gz NVRICLQLNDQMPJ-MRVPVSSYSA-N 0 0 166.224 1.116 50 30 ADEARN C=C[C@@H]1CC[C@@H]2O[C@@H]2C1 4528540 166214611 /nfs/dbraw/zinc/21/46/11/166214611.db2.gz SLJFKNONPLNAPF-GJMOJQLCSA-N 0 0 124.183 1.740 50 30 in-vitro ADEARN C=C[C@@H]1CC(=O)N1C(=O)OC(C)(C)C 72481905 166214799 /nfs/dbraw/zinc/21/47/99/166214799.db2.gz KMXIODQKXXJTHV-SSDOTTSWSA-N 0 0 197.234 1.708 50 30 ADEARN C=C[C@@H](O)C/C=C\C 43762842 166214945 /nfs/dbraw/zinc/21/49/45/166214945.db2.gz CPGDYOFWPOGTGF-YSCPKTQFSA-N 0 0 112.172 1.500 50 30 ADEARN C=C[C@@H]1CCCC(=O)O1 38258331 166215102 /nfs/dbraw/zinc/21/51/02/166215102.db2.gz OMNMDLYYHJQRAI-ZCFIWIBFSA-N 0 0 126.155 1.268 50 30 ADEARN C=C[C@@H](O)c1ccccc1 2575264 166215105 /nfs/dbraw/zinc/21/51/05/166215105.db2.gz MHHJQVRGRPHIMR-SECBINFHSA-N 0 0 134.178 1.906 50 30 ADEARN C=C[C@@H](O)Cc1ccccc1 1695936 166215149 /nfs/dbraw/zinc/21/51/49/166215149.db2.gz UABPTAJNCGKQHF-SNVBAGLBSA-N 0 0 148.205 1.776 50 30 ADEARN C=C[C@@H]1CC1(F)F 71621211 166215167 /nfs/dbraw/zinc/21/51/67/166215167.db2.gz QCLGRUGHFNFAFX-SCSAIBSYSA-N 0 0 104.099 1.828 50 30 in-vitro ADEARN C=C[C@@H](O)C(C)(C)C 38292302 166215186 /nfs/dbraw/zinc/21/51/86/166215186.db2.gz CXZYULDCQRMQIQ-ZCFIWIBFSA-N 0 0 114.188 1.579 50 30 in-vitro ADEARN C=C[C@@H](O)CC(=O)OC(C)(C)C 14502546 166215191 /nfs/dbraw/zinc/21/51/91/166215191.db2.gz OBFPCKWYDQCBHO-SSDOTTSWSA-N 0 0 172.224 1.265 50 30 in-vitro ADEARN C=C[C@@H]1CC[C@H](O)[C@@H]1CC(C)(C)O 43762116 166215193 /nfs/dbraw/zinc/21/51/93/166215193.db2.gz ZPAPSLNCLCQZGU-BBBLOLIVSA-N 0 0 184.279 1.721 50 30 ADEARN C=C[C@@H]1CCCC(=O)C1 32226141 166215197 /nfs/dbraw/zinc/21/51/97/166215197.db2.gz VQVDMUZRMVBLJE-SSDOTTSWSA-N 0 0 124.183 1.932 50 30 ADEARN C=C[C@@H](O)CC(C)C 33823239 166215268 /nfs/dbraw/zinc/21/52/68/166215268.db2.gz AZAKXXGZWJWZLN-SSDOTTSWSA-N 0 0 114.188 1.579 50 30 in-vitro ADEARN C=C[C@@H](O)[Si](C)(C)C 169795045 166215311 /nfs/dbraw/zinc/21/53/11/166215311.db2.gz BBLGXBVGDKCXQQ-LURJTMIESA-N 0 0 130.263 1.411 50 30 ADEARN C=C[C@@H]1CC[C@H]2O[C@H]2C1 100048169 166215376 /nfs/dbraw/zinc/21/53/76/166215376.db2.gz SLJFKNONPLNAPF-PRJMDXOYSA-N 0 0 124.183 1.740 50 30 in-vitro ADEARN C=C[C@@H](O)CCCC 2037494 166215385 /nfs/dbraw/zinc/21/53/85/166215385.db2.gz PZKFYTOLVRCMOA-SSDOTTSWSA-N 0 0 114.188 1.724 50 30 ADEARN C=C[C@@H]1CC(C)(C)C(=O)O1 95080228 166215409 /nfs/dbraw/zinc/21/54/09/166215409.db2.gz KMTFRUUFACGXTP-ZCFIWIBFSA-N 0 0 140.182 1.514 50 30 in-vitro ADEARN C=C[C@@H](O)C(C)C 1615748 166215425 /nfs/dbraw/zinc/21/54/25/166215425.db2.gz SZKVYEHTIWILMA-ZCFIWIBFSA-N 0 0 100.161 1.189 50 30 ADEARN C=C[C@@H]1C[C@@H]1/C(=N\C)OC 43761972 166215684 /nfs/dbraw/zinc/21/56/84/166215684.db2.gz IQBROBYRGAWNTF-URPQZBFOSA-N 0 0 139.198 1.483 50 30 ADEARN C=C[C@@H]1C[C@H]1/C(=N\C)OC 43761971 166216443 /nfs/dbraw/zinc/21/64/43/166216443.db2.gz IQBROBYRGAWNTF-GEWYRVSKSA-N 0 0 139.198 1.483 50 30 ADEARN C=C[C@H](C)CC[C@@H](O)C(C)(C)O 2109410 166216596 /nfs/dbraw/zinc/21/65/96/166216596.db2.gz SKKRPDNROZIXRQ-DTWKUNHWSA-N 0 0 172.268 1.721 50 30 biogenic ADEARN C=C[C@H](C)OC(=O)n1ccnc1 86012844 166216628 /nfs/dbraw/zinc/21/66/28/166216628.db2.gz MIGVSMIPNMLWRT-ZETCQYMHSA-N 0 0 166.180 1.442 50 30 ADEARN C=C[C@H](C)[C@@H](O)C=C 44143817 166216879 /nfs/dbraw/zinc/21/68/79/166216879.db2.gz YOMWMUYNRRPMGP-BQBZGAKWSA-N 0 0 112.172 1.355 50 30 ADEARN C=C[C@H](C)C#N 2018407 166217151 /nfs/dbraw/zinc/21/71/51/166217151.db2.gz WBAXCOMEMKANRN-YFKPBYRVSA-N 0 0 81.118 1.332 50 30 ADEARN C=C[C@H](C)C(=O)OCC 33505688 166217237 /nfs/dbraw/zinc/21/72/37/166217237.db2.gz WDCCXADRWCXXOR-LURJTMIESA-N 0 0 128.171 1.372 50 30 ADEARN C=C[C@H](C)OC(C)=O 394372 166217761 /nfs/dbraw/zinc/21/77/61/166217761.db2.gz LYWCPTCPTWCZSZ-YFKPBYRVSA-N 0 0 114.144 1.124 50 30 ADEARN C=C[C@H](C#N)O[C@H](C)OCC 34111958 166217806 /nfs/dbraw/zinc/21/78/06/166217806.db2.gz DKWKABSGUBNNFI-HTQZYQBOSA-N 0 0 155.197 1.464 50 30 ADEARN C=C[C@H](C)CC[C@H](O)C(C)(C)O 4028052 166217967 /nfs/dbraw/zinc/21/79/67/166217967.db2.gz SKKRPDNROZIXRQ-IUCAKERBSA-N 0 0 172.268 1.721 50 30 biogenic ADEARN C=C[C@H](C)C(C)(C)O 2164065 166218042 /nfs/dbraw/zinc/21/80/42/166218042.db2.gz UXQHFIZCRSFVOJ-LURJTMIESA-N 0 0 114.188 1.579 50 30 ADEARN C=C[C@H](C#N)O[C@@H](C)OCC 34111959 166218116 /nfs/dbraw/zinc/21/81/16/166218116.db2.gz DKWKABSGUBNNFI-JGVFFNPUSA-N 0 0 155.197 1.464 50 30 ADEARN C=C[C@@]1(O)CC2CC1C2 44082636 166218120 /nfs/dbraw/zinc/21/81/20/166218120.db2.gz YSGFFYIGUOYNID-KAVNDROISA-N 0 0 124.183 1.333 50 30 ADEARN C=C[C@H](O)CCCC 4521547 166218948 /nfs/dbraw/zinc/21/89/48/166218948.db2.gz PZKFYTOLVRCMOA-ZETCQYMHSA-N 0 0 114.188 1.724 50 30 ADEARN C=C[C@H](O)CC(C)C 33823240 166219263 /nfs/dbraw/zinc/21/92/63/166219263.db2.gz AZAKXXGZWJWZLN-ZETCQYMHSA-N 0 0 114.188 1.579 50 30 in-vitro ADEARN C=C[C@H]1CC(C)(C)C(=O)O1 95080227 166219321 /nfs/dbraw/zinc/21/93/21/166219321.db2.gz KMTFRUUFACGXTP-LURJTMIESA-N 0 0 140.182 1.514 50 30 in-vitro ADEARN C=C[C@H](O)C/C=C\C 43762843 166219337 /nfs/dbraw/zinc/21/93/37/166219337.db2.gz CPGDYOFWPOGTGF-GLCRXLCDSA-N 0 0 112.172 1.500 50 30 ADEARN C=C[C@H](O)[C@H](C)C=C 44143820 166219384 /nfs/dbraw/zinc/21/93/84/166219384.db2.gz YOMWMUYNRRPMGP-RQJHMYQMSA-N 0 0 112.172 1.355 50 30 ADEARN C=C[C@H]1CC(=O)N1C(=O)OC(C)(C)C 72481906 166219536 /nfs/dbraw/zinc/21/95/36/166219536.db2.gz KMXIODQKXXJTHV-ZETCQYMHSA-N 0 0 197.234 1.708 50 30 ADEARN C=C[C@H](O)c1ccccc1 1664511 166219596 /nfs/dbraw/zinc/21/95/96/166219596.db2.gz MHHJQVRGRPHIMR-VIFPVBQESA-N 0 0 134.178 1.906 50 30 ADEARN C=C[C@H]1CC1(F)F 71621213 166219599 /nfs/dbraw/zinc/21/95/99/166219599.db2.gz QCLGRUGHFNFAFX-BYPYZUCNSA-N 0 0 104.099 1.828 50 30 in-vitro ADEARN C=C[C@H](O)[Si](C)(C)C 169795046 166219615 /nfs/dbraw/zinc/21/96/15/166219615.db2.gz BBLGXBVGDKCXQQ-ZCFIWIBFSA-N 0 0 130.263 1.411 50 30 ADEARN C=C[C@H](O)Cc1c(C)n[nH]c1C 492963 166219649 /nfs/dbraw/zinc/21/96/49/166219649.db2.gz NVRICLQLNDQMPJ-QMMMGPOBSA-N 0 0 166.224 1.116 50 30 ADEARN C=C[C@H](CC=O)NC(=O)OC(C)(C)C 72481769 166219816 /nfs/dbraw/zinc/21/98/16/166219816.db2.gz JMUPFNSOKZVKTF-MRVPVSSYSA-N 0 0 199.250 1.655 50 30 ADEARN C=C[C@H](O)CC(=O)OC(C)(C)C 14502543 166219820 /nfs/dbraw/zinc/21/98/20/166219820.db2.gz OBFPCKWYDQCBHO-ZETCQYMHSA-N 0 0 172.224 1.265 50 30 in-vitro ADEARN C=C[C@H](O)C(C)C 2037590 166219966 /nfs/dbraw/zinc/21/99/66/166219966.db2.gz SZKVYEHTIWILMA-LURJTMIESA-N 0 0 100.161 1.189 50 30 ADEARN C=C[C@H](C)[C@H](O)C=C 44143811 166219971 /nfs/dbraw/zinc/21/99/71/166219971.db2.gz YOMWMUYNRRPMGP-NKWVEPMBSA-N 0 0 112.172 1.355 50 30 ADEARN C=C[C@H](CC)OC(C)=O 2576947 166219991 /nfs/dbraw/zinc/21/99/91/166219991.db2.gz MRLKTTBPWZXARX-SSDOTTSWSA-N 0 0 128.171 1.514 50 30 in-vitro ADEARN C=C[C@H](O)C#CC(C)(C)C 12364911 166220008 /nfs/dbraw/zinc/22/00/08/166220008.db2.gz MOWPBNFGGOHZRW-QMMMGPOBSA-N 0 0 138.210 1.583 50 30 in-vitro ADEARN C=C[C@H](O)C(C)(C)C 39251181 166220011 /nfs/dbraw/zinc/22/00/11/166220011.db2.gz CXZYULDCQRMQIQ-LURJTMIESA-N 0 0 114.188 1.579 50 30 in-vitro ADEARN C=C[C@H](CO)NC(=O)OC(C)(C)C 34078090 166220059 /nfs/dbraw/zinc/22/00/59/166220059.db2.gz HYVYNSIWYIWTCK-SSDOTTSWSA-N 0 0 187.239 1.058 50 30 ADEARN C=C[C@H](O)Cc1ccccc1 1695935 166220063 /nfs/dbraw/zinc/22/00/63/166220063.db2.gz UABPTAJNCGKQHF-JTQLQIEISA-N 0 0 148.205 1.776 50 30 ADEARN C=C[C@H]1CCCC(=O)O1 45071686 166220919 /nfs/dbraw/zinc/22/09/19/166220919.db2.gz OMNMDLYYHJQRAI-LURJTMIESA-N 0 0 126.155 1.268 50 30 ADEARN C=C[C@H]1C[C@H]1/C(=N\C)OC 43761969 166220935 /nfs/dbraw/zinc/22/09/35/166220935.db2.gz IQBROBYRGAWNTF-DXOPJGFUSA-N 0 0 139.198 1.483 50 30 ADEARN C=C[C@H]1CCCC(=O)C1 32226143 166221086 /nfs/dbraw/zinc/22/10/86/166221086.db2.gz VQVDMUZRMVBLJE-ZETCQYMHSA-N 0 0 124.183 1.932 50 30 ADEARN C=C[C@H]1C[C@@H]1/C(=N\C)OC 43761970 166221184 /nfs/dbraw/zinc/22/11/84/166221184.db2.gz IQBROBYRGAWNTF-UNGAXTPMSA-N 0 0 139.198 1.483 50 30 ADEARN C=C[C@](C)(O)C/C=C/C(C)(C)O 15120346 166221531 /nfs/dbraw/zinc/22/15/31/166221531.db2.gz QEOHJVNDENHRCH-FGEFZZPRSA-N 0 0 170.252 1.641 50 30 endogenous,in-man ADEARN C=C[C@](C)(O)CCC 2002842 166221849 /nfs/dbraw/zinc/22/18/49/166221849.db2.gz JNLMZYGDTPRAMM-ZETCQYMHSA-N 0 0 114.188 1.724 50 30 ADEARN C=C[C@](C)(O)C(C)C 38613871 166221870 /nfs/dbraw/zinc/22/18/70/166221870.db2.gz PGFSFOKKOCLHFQ-ZETCQYMHSA-N 0 0 114.188 1.579 50 30 ADEARN C=C[C@]1(O)CC2CC1C2 44082634 166221886 /nfs/dbraw/zinc/22/18/86/166221886.db2.gz YSGFFYIGUOYNID-RRQHEKLDSA-N 0 0 124.183 1.333 50 30 ADEARN C=C[C@](C)(O)CC(C)C 5760095 166221892 /nfs/dbraw/zinc/22/18/92/166221892.db2.gz AOOGNPSUQVRFMF-QMMMGPOBSA-N 0 0 128.215 1.970 50 30 ADEARN C=C[C@]1(O)CCC[C@@H]2[C@@H](OC)C(=C)[C@@H]21 101144493 166221920 /nfs/dbraw/zinc/22/19/20/166221920.db2.gz SYDYKPYGIQLGKO-BJDJZHNGSA-N 0 0 194.274 1.905 50 30 ADEARN C=C[C@](C)(O)CC 1716735 166221923 /nfs/dbraw/zinc/22/19/23/166221923.db2.gz HFYAEUXHCMTPOL-LURJTMIESA-N 0 0 100.161 1.333 50 30 ADEARN C=C[C@]1(O)CCC[C@@H]2[C@H](OC)C(=C)[C@@H]21 101144490 166222128 /nfs/dbraw/zinc/22/21/28/166222128.db2.gz SYDYKPYGIQLGKO-YFKTTZPYSA-N 0 0 194.274 1.905 50 30 ADEARN C=Cc1ccc(C#N)nc1 39116733 166223263 /nfs/dbraw/zinc/22/32/63/166223263.db2.gz LKGWFGKIAJIQHP-UHFFFAOYSA-N 0 0 130.150 1.596 50 30 in-vitro ADEARN CCOC(=O)c1csc(N=NC)n1 1415195 166226154 /nfs/dbraw/zinc/22/61/54/166226154.db2.gz QLOWFRLELGHYQK-UHFFFAOYSA-N 0 0 199.235 1.347 50 30 ADEARN C=Nc1ccccn1 39049986 166226347 /nfs/dbraw/zinc/22/63/47/166226347.db2.gz XHQWNZYGYHDHPQ-UHFFFAOYSA-N 0 0 106.128 1.414 50 30 ADEARN CC#CCCNC(=O)NC(C)C 95942740 166226958 /nfs/dbraw/zinc/22/69/58/166226958.db2.gz UKNLKBMGNXRXMD-UHFFFAOYSA-N 0 0 168.240 1.107 50 30 ADEARN CC(=N/N=C(C)/C(C)=N\O)/C(C)=N/O 103606063 166229762 /nfs/dbraw/zinc/22/97/62/166229762.db2.gz PCJWXOPHXZGOHE-DBNPTOSZSA-N 0 0 198.226 1.523 50 30 ADEARN CC(=NN)c1cccc(O)c1 242687721 166229783 /nfs/dbraw/zinc/22/97/83/166229783.db2.gz USMISKWPNHPNQE-UHFFFAOYSA-N 0 0 150.181 1.075 50 30 ADEARN CC(=N/O)/C(C)=N\N=C(C)/C(C)=N/O 170591396 166229887 /nfs/dbraw/zinc/22/98/87/166229887.db2.gz PCJWXOPHXZGOHE-BIJRICHISA-N 0 0 198.226 1.523 50 30 ADEARN CC(=NO)c1ccc(O)cc1 242437279 166230059 /nfs/dbraw/zinc/23/00/59/166230059.db2.gz BVZSQTRWIYKUSF-UHFFFAOYSA-N 0 0 151.165 1.590 50 30 ADEARN CC(=NO)C(C)(C)C 253624333 166230117 /nfs/dbraw/zinc/23/01/17/166230117.db2.gz UNSDDJQNHCSVSW-UHFFFAOYSA-N 0 0 115.176 1.883 50 30 ADEARN CC(=NO)c1cccnc1 242554672 166230133 /nfs/dbraw/zinc/23/01/33/166230133.db2.gz MSRXORUOQNNOKN-UHFFFAOYSA-N 0 0 136.154 1.280 50 30 ADEARN CC(=O)C(=CN)C(=O)c1ccccc1 146777704 166230271 /nfs/dbraw/zinc/23/02/71/166230271.db2.gz HUKNVGRLLVJHJC-JXMROGBWSA-N 0 0 189.214 1.301 50 30 ADEARN CC(=NO)c1ccccn1 252370156 166230600 /nfs/dbraw/zinc/23/06/00/166230600.db2.gz XEZORVGMRQRIMY-UHFFFAOYSA-N 0 0 136.154 1.280 50 30 ADEARN CC(=NO)c1ccccc1O 242543435 166230800 /nfs/dbraw/zinc/23/08/00/166230800.db2.gz JZXBPZWZZOXDFB-UHFFFAOYSA-N 0 0 151.165 1.590 50 30 ADEARN CC(=NO)c1ccncc1 253476030 166230813 /nfs/dbraw/zinc/23/08/13/166230813.db2.gz OZJWWTXSMXGPMI-UHFFFAOYSA-N 0 0 136.154 1.280 50 30 ADEARN CC(=O)C(C#N)=NNc1ccccc1 103607973 166231143 /nfs/dbraw/zinc/23/11/43/166231143.db2.gz OHHMFUWOGBCGKS-JLHYYAGUSA-N 0 0 187.202 1.567 50 30 ADEARN CC(=NO)c1ccccc1 254348938 166231879 /nfs/dbraw/zinc/23/18/79/166231879.db2.gz JHNRZXQVBKRYKN-UHFFFAOYSA-N 0 0 135.166 1.885 50 30 ADEARN CC(=O)/C(Cl)=C/Cl 22000861 166232141 /nfs/dbraw/zinc/23/21/41/166232141.db2.gz OSHAOHOGGBLDCB-RQOWECAXSA-N 0 0 138.981 1.894 50 30 ADEARN CC(=O)C=C(C)NC1CC1 100008324 166232145 /nfs/dbraw/zinc/23/21/45/166232145.db2.gz FWHKZAVVFCBKTQ-WAYWQWQTSA-N 0 0 139.198 1.231 50 30 ADEARN CC(O)=C(C)C=O 100471347 166232176 /nfs/dbraw/zinc/23/21/76/166232176.db2.gz GRYBUZVQFHGFHA-ONEGZZNKSA-N 0 0 100.117 1.037 50 30 ADEARN CC(=O)/C(C[N+]1(C)CCCCC1)=N/[O-] 13119645 166232232 /nfs/dbraw/zinc/23/22/32/166232232.db2.gz NBSFCJQXIGFBII-UHFFFAOYSA-O 0 0 199.274 1.036 50 30 ADEARN CC(=O)C=C(C)O 5976446 166232366 /nfs/dbraw/zinc/23/23/66/166232366.db2.gz POILWHVDKZOXJZ-ARJAWSKDSA-N 0 0 100.117 1.037 50 30 in-vitro ADEARN CC(=O)C(N)=NNc1ccc(C)cc1 17201634 166232504 /nfs/dbraw/zinc/23/25/04/166232504.db2.gz JQHBKBYBUIDOOO-UHFFFAOYSA-N 0 0 191.234 1.268 50 30 ADEARN CC(=O)C=NNc1ccccc1 100437589 166233342 /nfs/dbraw/zinc/23/33/42/166233342.db2.gz PWELTGGNVDVIGR-YFHOEESVSA-N 0 0 162.192 1.673 50 30 ADEARN CC(=O)/C=C\c1ccc(O)cc1 4538207 166233360 /nfs/dbraw/zinc/23/33/60/166233360.db2.gz OCNIKEFATSKIBE-IHWYPQMZSA-N 0 0 162.188 1.994 50 30 biogenic,in-vitro ADEARN CC(=O)/C=C\c1ccco1 12370861 166233571 /nfs/dbraw/zinc/23/35/71/166233571.db2.gz GBKGJMYPQZODMI-PLNGDYQASA-N 0 0 136.150 1.882 50 30 endogenous,in-man ADEARN CC(=O)/C=C1\Cc2ccccc2C1=O 3107513 166233703 /nfs/dbraw/zinc/23/37/03/166233703.db2.gz XFOUDNVDCXORDR-UXBLZVDNSA-N 0 0 186.210 1.941 50 30 ADEARN CC(=O)C=NNc1ccccc1 12338552 166233989 /nfs/dbraw/zinc/23/39/89/166233989.db2.gz PWELTGGNVDVIGR-JXMROGBWSA-N 0 0 162.192 1.673 50 30 in-vitro ADEARN CC(=O)C1=C(C(C)=O)CC1 4530163 166234581 /nfs/dbraw/zinc/23/45/81/166234581.db2.gz ITNAVFMGDDAIHV-UHFFFAOYSA-N 0 0 138.166 1.255 50 30 ADEARN CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1 16001319 166235410 /nfs/dbraw/zinc/23/54/10/166235410.db2.gz SLZAMKNXRDJWLA-UHFFFAOYSA-N 0 0 193.246 1.706 50 30 ADEARN CC(=O)C1=C(C)OCC1 196167828 166235416 /nfs/dbraw/zinc/23/54/16/166235416.db2.gz TYCSZMSASBKGMO-UHFFFAOYSA-N 0 0 126.155 1.270 50 30 ADEARN CC(=O)C1=C(N)CCCC1 38889594 166235679 /nfs/dbraw/zinc/23/56/79/166235679.db2.gz JIAGEKWBOSYIBM-UHFFFAOYSA-N 0 0 139.198 1.362 50 30 ADEARN CC(=O)C1=C(N)C[C@@H]2[C@H]1C2(C)C 19703313 166235691 /nfs/dbraw/zinc/23/56/91/166235691.db2.gz ATRIWDXNPRKJRB-HZGVNTEJSA-N 0 0 165.236 1.464 50 30 biogenic ADEARN CC(=O)C1C(C)=Nc2ncnn2[C@H]1C 170618855 166235704 /nfs/dbraw/zinc/23/57/04/166235704.db2.gz QWWCTDRTVYQDCX-LURJTMIESA-N 0 0 192.222 1.128 50 30 ADEARN CC(=O)C1C(C)=Nc2ncnn2[C@@H]1C 170618854 166235710 /nfs/dbraw/zinc/23/57/10/166235710.db2.gz QWWCTDRTVYQDCX-ZCFIWIBFSA-N 0 0 192.222 1.128 50 30 ADEARN CC(=O)C1=C(C)N2CCN=C2S1 51596 166235713 /nfs/dbraw/zinc/23/57/13/166235713.db2.gz GHPAEUUNRCDOJW-UHFFFAOYSA-N 0 0 182.248 1.225 50 30 ADEARN CC(=O)C1=C(C)C(C)(C)OC1=O 507453 166235740 /nfs/dbraw/zinc/23/57/40/166235740.db2.gz FKCLNCHKLVJVFS-UHFFFAOYSA-N 0 0 168.192 1.227 50 30 ADEARN CC(=O)C(CCC#N)C(C)=O 100501723 166235769 /nfs/dbraw/zinc/23/57/69/166235769.db2.gz IPCFNMNFKCSYJG-UHFFFAOYSA-N 0 0 153.181 1.084 50 30 ADEARN CC(=O)C1=C(N)CC(C)(C)CC1=O 106871388 166235806 /nfs/dbraw/zinc/23/58/06/166235806.db2.gz ZLNPBIAXGKREAB-UHFFFAOYSA-N 0 0 181.235 1.177 50 30 ADEARN CC(=O)C1=CCCC1 96061904 166236750 /nfs/dbraw/zinc/23/67/50/166236750.db2.gz SLNPSLWTEUJUGY-UHFFFAOYSA-N 0 0 110.156 1.686 50 30 ADEARN CC(=O)C=NNc1ccccc1 254771654 166236832 /nfs/dbraw/zinc/23/68/32/166236832.db2.gz PWELTGGNVDVIGR-UHFFFAOYSA-N 0 0 162.192 1.673 50 30 ADEARN CC(=O)C1=CCC=C1 100508029 166236980 /nfs/dbraw/zinc/23/69/80/166236980.db2.gz DTWWENFIJOCCND-UHFFFAOYSA-N 0 0 108.140 1.462 50 30 ADEARN CC(=O)C1=CNC=C(C(C)=O)C1C 19910844 166236987 /nfs/dbraw/zinc/23/69/87/166236987.db2.gz ROESVGARTJHHJF-UHFFFAOYSA-N 0 0 179.219 1.172 50 30 ADEARN CC(=O)C=C1Nc2ccccc2N1 100174188 166237234 /nfs/dbraw/zinc/23/72/34/166237234.db2.gz ODZOTHHHZWWVHA-UHFFFAOYSA-N 0 0 174.203 1.954 50 30 ADEARN CC(=O)CC(C)(C)S 5196459 166239169 /nfs/dbraw/zinc/23/91/69/166239169.db2.gz QRNZMFDCKKEPSX-UHFFFAOYSA-N 0 0 132.228 1.674 50 30 endogenous,in-man ADEARN CC(=O)CC(C)(C)C#N 39258782 166239334 /nfs/dbraw/zinc/23/93/34/166239334.db2.gz XHJHGJBVGBKYJD-UHFFFAOYSA-N 0 0 125.171 1.515 50 30 ADEARN CC(=O)COc1ccccc1C#N 5517957 166245784 /nfs/dbraw/zinc/24/57/84/166245784.db2.gz GOFWLYXRIRQRBK-UHFFFAOYSA-N 0 0 175.187 1.526 50 30 ADEARN CC(=O)COc1ccc(C#N)cc1F 75881349 166246081 /nfs/dbraw/zinc/24/60/81/166246081.db2.gz ZYAXBMBHCPMZJX-UHFFFAOYSA-N 0 0 193.177 1.665 50 30 ADEARN CC(=O)Cc1ccc(C#N)cc1 1433099 166247822 /nfs/dbraw/zinc/24/78/22/166247822.db2.gz MBPJGOUSBPAUNX-UHFFFAOYSA-N 0 0 159.188 1.690 50 30 in-vitro ADEARN CC(=O)Cc1cccc(C#N)c1 2518643 166249794 /nfs/dbraw/zinc/24/97/94/166249794.db2.gz XECXKMQLEFHQHM-UHFFFAOYSA-N 0 0 159.188 1.690 50 30 in-vitro ADEARN CC(=O)N(CCC#N)C(C)C 44414994 166254558 /nfs/dbraw/zinc/25/45/58/166254558.db2.gz HKVGAGYVMVALPD-UHFFFAOYSA-N 0 0 154.213 1.157 50 30 in-vitro ADEARN CC(=O)NC1(C#N)CCCCC1 3642038 166269043 /nfs/dbraw/zinc/26/90/43/166269043.db2.gz HJKUYXOMJJUMLV-UHFFFAOYSA-N 0 0 166.224 1.349 50 30 in-vitro ADEARN CC(=O)N=C1C=C(C)C(=O)C(C)=C1 2555412 166269067 /nfs/dbraw/zinc/26/90/67/166269067.db2.gz VUPORYDINWWWKZ-UHFFFAOYSA-N 0 0 177.203 1.449 50 30 ADEARN CC(=O)NC1(C#N)CCCCCC1 5480932 166269248 /nfs/dbraw/zinc/26/92/48/166269248.db2.gz PPWMWCHEABYUSR-UHFFFAOYSA-N 0 0 180.251 1.739 50 30 ADEARN CC(=O)NCc1ccc(C#N)cc1 35973166 166275859 /nfs/dbraw/zinc/27/58/59/166275859.db2.gz DVFXNRWWLXTVJX-UHFFFAOYSA-N 0 0 174.203 1.194 50 30 ADEARN CC(=O)N[C@@H](C#N)c1cccc(F)c1 1400982 166278261 /nfs/dbraw/zinc/27/82/61/166278261.db2.gz SEIFDLXHOZAACL-JTQLQIEISA-N 0 0 192.193 1.526 50 30 ADEARN CC(=O)N[C@H](C#N)c1cccc(F)c1 1400983 166279315 /nfs/dbraw/zinc/27/93/15/166279315.db2.gz SEIFDLXHOZAACL-SNVBAGLBSA-N 0 0 192.193 1.526 50 30 ADEARN CC(=O)N[C@@](C)(C#N)c1ccccc1 3641738 166280418 /nfs/dbraw/zinc/28/04/18/166280418.db2.gz ZACKFNNGIAQEBM-NSHDSACASA-N 0 0 188.230 1.561 50 30 ADEARN C=CCNC(=O)Cc1ccccc1C 14562069 166181932 /nfs/dbraw/zinc/18/19/32/166181932.db2.gz UDLXZHBQFOOVOT-UHFFFAOYSA-N 0 0 189.258 1.840 50 30 ADEARN CC(=O)Nc1ccc(CC#N)cc1 133619 166284059 /nfs/dbraw/zinc/28/40/59/166284059.db2.gz SPAOQNOLRMENDZ-UHFFFAOYSA-N 0 0 174.203 1.711 50 30 in-vitro ADEARN CC(=O)Nc1ccc(N)cc1C#N 67177 166284108 /nfs/dbraw/zinc/28/41/08/166284108.db2.gz IOWFDWDHFCFPPD-UHFFFAOYSA-N 0 0 175.191 1.099 50 30 ADEARN CC(=O)Nc1nc(C)cc(N=[N+]=[N-])n1 13764111 166285373 /nfs/dbraw/zinc/28/53/73/166285373.db2.gz NIRIQZXVPDCYOR-UHFFFAOYSA-N 0 0 192.182 1.685 50 30 ADEARN CC(=O)Nc1sccc1C#N 39565 166287285 /nfs/dbraw/zinc/28/72/85/166287285.db2.gz ISSDPIIIRFZTAU-UHFFFAOYSA-N 0 0 166.205 1.578 50 30 ADEARN CC(=O)O/N=C(/C)c1ccccc1O 17195613 166287503 /nfs/dbraw/zinc/28/75/03/166287503.db2.gz IDGZAIMNRXPJNW-XFFZJAGNSA-N 0 0 193.202 1.679 50 30 ADEARN CC(=O)O/N=C(/C)c1ccccc1 50709 166287599 /nfs/dbraw/zinc/28/75/99/166287599.db2.gz TVBBAKXSFWTTLO-FLIBITNWSA-N 0 0 177.203 1.974 50 30 ADEARN CC(=O)OCc1cccnc1C#N 21988041 166288028 /nfs/dbraw/zinc/28/80/28/166288028.db2.gz HFTYCPJXTBOSFA-UHFFFAOYSA-N 0 0 176.175 1.016 50 30 ADEARN CC(=O)OCc1ccccc1C#N 72284435 166288089 /nfs/dbraw/zinc/28/80/89/166288089.db2.gz FOFPWQBFLJPNNE-UHFFFAOYSA-N 0 0 175.187 1.621 50 30 in-vitro ADEARN CC(=O)OCc1ccc(C#N)cc1 75565200 166288761 /nfs/dbraw/zinc/28/87/61/166288761.db2.gz GNYSLHQZULGATB-UHFFFAOYSA-N 0 0 175.187 1.621 50 30 ADEARN CC(=O)OCc1ccc(C#N)o1 39398615 166288916 /nfs/dbraw/zinc/28/89/16/166288916.db2.gz BMEYPXWEHRGQTG-UHFFFAOYSA-N 0 0 165.148 1.214 50 30 in-vitro ADEARN CC(=O)OCc1cccc(C#N)c1 34075869 166289526 /nfs/dbraw/zinc/28/95/26/166289526.db2.gz HASPIPUGHLZBHX-UHFFFAOYSA-N 0 0 175.187 1.621 50 30 ADEARN CC(=O)O[C@H](C#N)c1ccccc1 395617 166290188 /nfs/dbraw/zinc/29/01/88/166290188.db2.gz MUXDFYRMYMEGCM-SNVBAGLBSA-N 0 0 175.187 1.814 50 30 in-vitro ADEARN CC(=O)O[C@H](C#N)c1cccnc1 65336816 166290578 /nfs/dbraw/zinc/29/05/78/166290578.db2.gz JMDAZKUSHBEHOY-SECBINFHSA-N 0 0 176.175 1.209 50 30 ADEARN CC(=O)O[C@H](C#N)c1ccco1 1655648 166291287 /nfs/dbraw/zinc/29/12/87/166291287.db2.gz CGGSYJJOFDQNJX-MRVPVSSYSA-N 0 0 165.148 1.407 50 30 in-vitro ADEARN CC(=O)O[C@@H]1C(=O)C=CCC1(C)C 43214732 166291515 /nfs/dbraw/zinc/29/15/15/166291515.db2.gz WUYXNVFXSJKOMH-SECBINFHSA-N 0 0 182.219 1.473 50 30 ADEARN CC(=O)Oc1ccc(/C=N/O)cc1 2529961 166293009 /nfs/dbraw/zinc/29/30/09/166293009.db2.gz BXKDNDSRVBFTNU-UXBLZVDNSA-N 0 0 179.175 1.420 50 30 ADEARN CC(=O)O[C@H]1C(=O)C=CCC1(C)C 43214733 166293134 /nfs/dbraw/zinc/29/31/34/166293134.db2.gz WUYXNVFXSJKOMH-VIFPVBQESA-N 0 0 182.219 1.473 50 30 ADEARN CC(=O)Oc1ccc(C#N)cc1 5438284 166293711 /nfs/dbraw/zinc/29/37/11/166293711.db2.gz CJGXWABHYYJNJH-UHFFFAOYSA-N 0 0 161.160 1.484 50 30 ADEARN CC(=O)SCCC#N 2584629 166294541 /nfs/dbraw/zinc/29/45/41/166294541.db2.gz BMBATCYWJILFCR-UHFFFAOYSA-N 0 0 129.184 1.180 50 30 ADEARN CC(=O)[C@@H](C)CCC#N 22005401 166295158 /nfs/dbraw/zinc/29/51/58/166295158.db2.gz NWVJJSXURDQKFU-LURJTMIESA-N 0 0 125.171 1.515 50 30 ADEARN CC(=O)SCCCCC#N 45074619 166295196 /nfs/dbraw/zinc/29/51/96/166295196.db2.gz QZCVGPWTKIYEIZ-UHFFFAOYSA-N 0 0 157.238 1.960 50 30 ADEARN CC(=O)[C@@H](C#N)c1ccccc1 80804 166295577 /nfs/dbraw/zinc/29/55/77/166295577.db2.gz KHNWFTMUBKJWRZ-SNVBAGLBSA-N 0 0 159.188 1.883 50 30 in-vitro ADEARN CC(=O)[C@@H](C#N)c1ccccn1 13208082 166295837 /nfs/dbraw/zinc/29/58/37/166295837.db2.gz ZKSFBSZAPWNWFK-MRVPVSSYSA-N 0 0 160.176 1.278 50 30 ADEARN CC(=O)[C@@H](C#N)c1nc2ccccc2[nH]1 6293964 166295932 /nfs/dbraw/zinc/29/59/32/166295932.db2.gz SUGGBJDHABSSPB-MRVPVSSYSA-N 0 0 199.213 1.759 50 30 ADEARN CC(=O)Oc1ccccc1C#N 164631 166296399 /nfs/dbraw/zinc/29/63/99/166296399.db2.gz XXLKCUTUGWSJJO-UHFFFAOYSA-N 0 0 161.160 1.484 50 30 ADEARN CC(=O)Oc1cccc(C#N)c1 393607 166296452 /nfs/dbraw/zinc/29/64/52/166296452.db2.gz HSNBGFVFXQYLMI-UHFFFAOYSA-N 0 0 161.160 1.484 50 30 ADEARN CC(=O)Oc1sc(N)c(C#N)c1C 4664048 166296572 /nfs/dbraw/zinc/29/65/72/166296572.db2.gz HHWYYATYGRXGLH-UHFFFAOYSA-N 0 0 196.231 1.436 50 30 ADEARN CC(=O)[C@@H](C)Oc1ccc(C#N)cc1 167617 166297991 /nfs/dbraw/zinc/29/79/91/166297991.db2.gz UHZAHWXTMDSTLF-SECBINFHSA-N 0 0 189.214 1.915 50 30 in-vitro ADEARN CC(=O)[C@@H]1CC=C(C)C(=O)C1 12416766 166300428 /nfs/dbraw/zinc/30/04/28/166300428.db2.gz HIFCQOWCDQXRJE-MRVPVSSYSA-N 0 0 152.193 1.501 50 30 ADEARN CC(=O)C1=C(O)C=C(C)CC1 25624308 166302194 /nfs/dbraw/zinc/30/21/94/166302194.db2.gz CRHGSBGMOSDOKP-QMMMGPOBSA-N 0 0 152.193 1.501 50 30 in-vitro ADEARN CC(=O)[C@H](C#N)c1ccccn1 5498774 166305064 /nfs/dbraw/zinc/30/50/64/166305064.db2.gz ZKSFBSZAPWNWFK-QMMMGPOBSA-N 0 0 160.176 1.278 50 30 ADEARN CC(=O)[C@H](C#N)c1nc2ccccc2[nH]1 6293972 166305182 /nfs/dbraw/zinc/30/51/82/166305182.db2.gz SUGGBJDHABSSPB-QMMMGPOBSA-N 0 0 199.213 1.759 50 30 ADEARN CC(=O)[C@H](C#N)c1ccccc1 80805 166305195 /nfs/dbraw/zinc/30/51/95/166305195.db2.gz KHNWFTMUBKJWRZ-JTQLQIEISA-N 0 0 159.188 1.883 50 30 in-vitro ADEARN CC(=O)[C@H](C)CCC#N 22005406 166306071 /nfs/dbraw/zinc/30/60/71/166306071.db2.gz NWVJJSXURDQKFU-ZCFIWIBFSA-N 0 0 125.171 1.515 50 30 ADEARN CC(=O)[C@H](C)Oc1ccc(C#N)cc1 167614 166306145 /nfs/dbraw/zinc/30/61/45/166306145.db2.gz UHZAHWXTMDSTLF-VIFPVBQESA-N 0 0 189.214 1.915 50 30 in-vitro ADEARN CC(=O)[C@H](O)[C@H]1[C@@H](CC#N)C1(C)C 136253827 166308099 /nfs/dbraw/zinc/30/80/99/166308099.db2.gz LQAIHLLZVVNIMP-HLTSFMKQSA-N 0 0 181.235 1.122 50 30 ADEARN CC(=O)[C@H](O)[C@@H]1[C@H](CC#N)C1(C)C 2228981 166308121 /nfs/dbraw/zinc/30/81/21/166308121.db2.gz LQAIHLLZVVNIMP-CIUDSAMLSA-N 0 0 181.235 1.122 50 30 ADEARN CC(=O)[C@H](O)[C@@H]1[C@@H](CC#N)C1(C)C 229963353 166308276 /nfs/dbraw/zinc/30/82/76/166308276.db2.gz LQAIHLLZVVNIMP-VGMNWLOBSA-N 0 0 181.235 1.122 50 30 ADEARN CC(=O)C1=C(O)C=C(C)CC1 25624316 166309010 /nfs/dbraw/zinc/30/90/10/166309010.db2.gz CRHGSBGMOSDOKP-MRVPVSSYSA-N 0 0 152.193 1.501 50 30 in-vitro ADEARN CC(=O)[C@H](O)[C@H]1[C@H](CC#N)C1(C)C 5031346 166309475 /nfs/dbraw/zinc/30/94/75/166309475.db2.gz LQAIHLLZVVNIMP-YIZRAAEISA-N 0 0 181.235 1.122 50 30 ADEARN CC(=O)[C@H]1CC=C(C)C(=O)C1 12416765 166310218 /nfs/dbraw/zinc/31/02/18/166310218.db2.gz HIFCQOWCDQXRJE-QMMMGPOBSA-N 0 0 152.193 1.501 50 30 ADEARN CC(=O)c1c(C)oc(N)c1C#N 4200348 166314700 /nfs/dbraw/zinc/31/47/00/166314700.db2.gz GQPUBWAPTSHCLQ-UHFFFAOYSA-N 0 0 164.164 1.245 50 30 in-vitro ADEARN CC(=O)c1c(C#N)c2n(c1C)CCC2 57218741 166314852 /nfs/dbraw/zinc/31/48/52/166314852.db2.gz POBLVNNSDVHAHL-UHFFFAOYSA-N 0 0 188.230 1.817 50 30 ADEARN CC(=O)c1cc(C#N)ccc1O 2575299 166315946 /nfs/dbraw/zinc/31/59/46/166315946.db2.gz HSZUUVJFZOGAMB-UHFFFAOYSA-N 0 0 161.160 1.466 50 30 in-vitro ADEARN CC(=O)c1cc(C#N)c(N)cc1O 2551124 166316126 /nfs/dbraw/zinc/31/61/26/166316126.db2.gz VAXODCHUNJTZSO-UHFFFAOYSA-N 0 0 176.175 1.049 50 30 ADEARN CC(=O)c1cc(C#N)ccn1 21996648 166317062 /nfs/dbraw/zinc/31/70/62/166317062.db2.gz WISLYNBDMYWHNF-UHFFFAOYSA-N 0 0 146.149 1.156 50 30 ADEARN CC(=O)c1cc(C#N)ccc1N 39071019 166317658 /nfs/dbraw/zinc/31/76/58/166317658.db2.gz NWFYRBPLXDMNRN-UHFFFAOYSA-N 0 0 160.176 1.343 50 30 in-vitro ADEARN CC(=O)c1cc(C#N)ccc1F 39071371 166317732 /nfs/dbraw/zinc/31/77/32/166317732.db2.gz XYIXCXJIMRIJNE-UHFFFAOYSA-N 0 0 163.151 1.900 50 30 in-vitro ADEARN CC(=O)c1ccc(C#N)cc1F 95347865 166321074 /nfs/dbraw/zinc/32/10/74/166321074.db2.gz FPUKFDAMYXSCGA-UHFFFAOYSA-N 0 0 163.151 1.900 50 30 in-vitro ADEARN CC(=O)c1ccc(C#N)o1 39068705 166321250 /nfs/dbraw/zinc/32/12/50/166321250.db2.gz QLVSENJSZBDVEW-UHFFFAOYSA-N 0 0 135.122 1.354 50 30 in-vitro ADEARN CC(=O)c1ccc(C#N)cn1 39069792 166322127 /nfs/dbraw/zinc/32/21/27/166322127.db2.gz HLPONRCXYZPNFJ-UHFFFAOYSA-N 0 0 146.149 1.156 50 30 ADEARN CC(=O)c1ccc(C#N)cc1 167039 166322374 /nfs/dbraw/zinc/32/23/74/166322374.db2.gz NLPHXWGWBKZSJC-UHFFFAOYSA-N 0 0 145.161 1.761 50 30 in-vitro ADEARN CC(=O)c1ccc(C#N)c(F)c1 39953808 166322782 /nfs/dbraw/zinc/32/27/82/166322782.db2.gz JWNHQAOIXWUFMG-UHFFFAOYSA-N 0 0 163.151 1.900 50 30 in-vitro ADEARN CC(=O)c1ccc(C#N)c(=S)[nH]1 124207 166322871 /nfs/dbraw/zinc/32/28/71/166322871.db2.gz BMIYKADARYWNMG-UHFFFAOYSA-N 0 0 178.216 1.445 50 30 in-vitro ADEARN CC(=O)c1ccc(C#N)s1 128854 166322938 /nfs/dbraw/zinc/32/29/38/166322938.db2.gz VSHPLUBHIUFLES-UHFFFAOYSA-N 0 0 151.190 1.822 50 30 in-vitro ADEARN CC(=O)c1ccc([N+](=O)[O-])c(C#N)c1 85210449 166324043 /nfs/dbraw/zinc/32/40/43/166324043.db2.gz SRKUTGLZOMIYJD-UHFFFAOYSA-N 0 0 190.158 1.669 50 30 ADEARN CC(=O)c1ccc(OCC#N)cc1 3268275 166324856 /nfs/dbraw/zinc/32/48/56/166324856.db2.gz LMPOOCSNZQWRBX-UHFFFAOYSA-N 0 0 175.187 1.792 50 30 in-vitro ADEARN CC(=O)c1ccc(OC[C@@H]2CO2)cc1 4200077 166325307 /nfs/dbraw/zinc/32/53/07/166325307.db2.gz HBJRNQOAQXJYPB-LLVKDONJSA-N 0 0 192.214 1.667 50 30 in-vitro ADEARN CC(=O)c1ccc(F)c(C#N)c1 32006135 166325322 /nfs/dbraw/zinc/32/53/22/166325322.db2.gz IALQSFWZHKEBOR-UHFFFAOYSA-N 0 0 163.151 1.900 50 30 in-vitro ADEARN CC(=O)c1ccc(N)c(C#N)c1 34540171 166325871 /nfs/dbraw/zinc/32/58/71/166325871.db2.gz SJXQSPLLUXAJQJ-UHFFFAOYSA-N 0 0 160.176 1.343 50 30 in-vitro ADEARN CC(=O)c1ccc(OC[C@H]2CO2)cc1 4200078 166326272 /nfs/dbraw/zinc/32/62/72/166326272.db2.gz HBJRNQOAQXJYPB-NSHDSACASA-N 0 0 192.214 1.667 50 30 in-vitro ADEARN CC(=O)c1ccc(NC(=O)C#N)cc1 100972677 166326276 /nfs/dbraw/zinc/32/62/76/166326276.db2.gz PGOHKWJTCVQXKQ-UHFFFAOYSA-N 0 0 188.186 1.351 50 30 ADEARN CC(=O)c1cccc(C#N)c1O 39073896 166327737 /nfs/dbraw/zinc/32/77/37/166327737.db2.gz BXOIBVZQPXILDX-UHFFFAOYSA-N 0 0 161.160 1.466 50 30 in-vitro ADEARN CC(=O)c1cccc(OC[C@@H]2CO2)c1 4200180 166327985 /nfs/dbraw/zinc/32/79/85/166327985.db2.gz KGRFDQPMJNJEQB-LLVKDONJSA-N 0 0 192.214 1.667 50 30 in-vitro ADEARN CC(=O)c1cccc(OC[C@H]2CO2)c1 4200181 166328669 /nfs/dbraw/zinc/32/86/69/166328669.db2.gz KGRFDQPMJNJEQB-NSHDSACASA-N 0 0 192.214 1.667 50 30 in-vitro ADEARN CC(=O)c1cccc(C#N)c1 1745805 166328801 /nfs/dbraw/zinc/32/88/01/166328801.db2.gz SBCFGFDAZCTSRH-UHFFFAOYSA-N 0 0 145.161 1.761 50 30 ADEARN CC(=O)c1cccc(C#N)n1 34498124 166328811 /nfs/dbraw/zinc/32/88/11/166328811.db2.gz LECIQDJPKUDAHR-UHFFFAOYSA-N 0 0 146.149 1.156 50 30 ADEARN CC(=O)c1ccccc1C#N 168073 166329451 /nfs/dbraw/zinc/32/94/51/166329451.db2.gz UZSGWJQJDLCCFN-UHFFFAOYSA-N 0 0 145.161 1.761 50 30 in-vitro ADEARN CC(=O)c1ccccc1CC#N 34617824 166331467 /nfs/dbraw/zinc/33/14/67/166331467.db2.gz QDISFSKYAUGJBK-UHFFFAOYSA-N 0 0 159.188 1.955 50 30 ADEARN CC(=O)c1cncc(C#N)c1 39051556 166332546 /nfs/dbraw/zinc/33/25/46/166332546.db2.gz 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/nfs/dbraw/zinc/33/75/00/166337500.db2.gz NPAWPECQIJLNCD-UHFFFAOYSA-N 0 0 185.186 1.568 50 30 in-vitro ADEARN CC(C)(C#N)/N=N/C(C)(C)C(N)=O 97964158 166337791 /nfs/dbraw/zinc/33/77/91/166337791.db2.gz VBYKDGMWPIDERE-VAWYXSNFSA-N 0 0 182.227 1.005 50 30 ADEARN CC(C)(C#N)C#N 1760799 166338521 /nfs/dbraw/zinc/33/85/21/166338521.db2.gz BCMJJXWXMZYZKN-UHFFFAOYSA-N 0 0 94.117 1.060 50 30 in-vitro ADEARN CC(C)(C#N)C(=O)N1CCCC1 15015270 166338600 /nfs/dbraw/zinc/33/86/00/166338600.db2.gz DTDZOHAJINLELT-UHFFFAOYSA-N 0 0 166.224 1.159 50 30 in-vitro ADEARN CC(C)(C#N)CC=O 14982749 166338634 /nfs/dbraw/zinc/33/86/34/166338634.db2.gz LZDOLLMSOPKBIE-UHFFFAOYSA-N 0 0 111.144 1.125 50 30 in-vitro ADEARN CC(C)(Br)C=O 21989299 166338800 /nfs/dbraw/zinc/33/88/00/166338800.db2.gz KLTWFFAVGWWIKL-UHFFFAOYSA-N 0 0 151.003 1.359 50 30 ADEARN CC(C)(C#N)N1CCCCC1 19935140 166339851 /nfs/dbraw/zinc/33/98/51/166339851.db2.gz IGSJLBUPRRXRDY-UHFFFAOYSA-N 0 0 152.241 1.774 50 30 in-vitro ADEARN CC(C)(C#N)[C@@H]1CCCC1=O 238091276 166340009 /nfs/dbraw/zinc/34/00/09/166340009.db2.gz IYCBWLCFUJHKSB-SSDOTTSWSA-N 0 0 151.209 1.905 50 30 ADEARN CC(C)(C#N)c1ccc([N+](=O)[O-])cn1 65337575 166340218 /nfs/dbraw/zinc/34/02/18/166340218.db2.gz WGTZNLRJXIIZEB-UHFFFAOYSA-N 0 0 191.190 1.791 50 30 in-vitro ADEARN CC(C)(C#N)NC(=O)c1ccco1 141304 166340311 /nfs/dbraw/zinc/34/03/11/166340311.db2.gz CMLGCTNBVCMLPT-UHFFFAOYSA-N 0 0 178.191 1.312 50 30 ADEARN CC(C)(C#N)NC(=O)c1ccccc1 5283827 166340413 /nfs/dbraw/zinc/34/04/13/166340413.db2.gz KQMOBXIDUMSODX-UHFFFAOYSA-N 0 0 188.230 1.719 50 30 in-vitro ADEARN CC(C)(C#N)c1ccc(N)cn1 42684553 166340565 /nfs/dbraw/zinc/34/05/65/166340565.db2.gz ONYGTHTZAUUIJI-UHFFFAOYSA-N 0 0 161.208 1.465 50 30 ADEARN CC(C)(C#N)[C@H]1CCCC1=O 238091670 166340691 /nfs/dbraw/zinc/34/06/91/166340691.db2.gz IYCBWLCFUJHKSB-ZETCQYMHSA-N 0 0 151.209 1.905 50 30 ADEARN CC(C)(C#N)c1ccccn1 25336432 166340798 /nfs/dbraw/zinc/34/07/98/166340798.db2.gz SYILGDLWTPODQG-UHFFFAOYSA-N 0 0 146.193 1.883 50 30 ADEARN CC(C)(C#N)c1ccncc1 19722047 166340917 /nfs/dbraw/zinc/34/09/17/166340917.db2.gz NUVCRWNHZFZISU-UHFFFAOYSA-N 0 0 146.193 1.883 50 30 in-vitro ADEARN CC(C)(C#N)NC1CC1 20177646 166341080 /nfs/dbraw/zinc/34/10/80/166341080.db2.gz SBWSWYVBEZGYLW-UHFFFAOYSA-N 0 0 124.187 1.041 50 30 in-vitro ADEARN CC(C)(C(=O)NO)c1ccccc1 19428027 166341297 /nfs/dbraw/zinc/34/12/97/166341297.db2.gz ZXXJKUBDSHZOAA-UHFFFAOYSA-N 0 0 179.219 1.470 50 30 in-vitro ADEARN CC(C)(C#N)NCc1ccco1 20177672 166341340 /nfs/dbraw/zinc/34/13/40/166341340.db2.gz IRXMMSNGPVZGDR-UHFFFAOYSA-N 0 0 164.208 1.671 50 30 in-vitro ADEARN CC(C)(C#N)NC(=O)OC(C)(C)C 39094441 166341365 /nfs/dbraw/zinc/34/13/65/166341365.db2.gz GIGXCVOTKUOLHM-UHFFFAOYSA-N 0 0 184.239 1.813 50 30 in-vitro ADEARN CC(C)(C#N)NC(=O)c1cccnc1 40221233 166341505 /nfs/dbraw/zinc/34/15/05/166341505.db2.gz FGTPYJYYRHMWHP-UHFFFAOYSA-N 0 0 189.218 1.114 50 30 ADEARN CC(C)(C#N)c1cnccn1 25336435 166341929 /nfs/dbraw/zinc/34/19/29/166341929.db2.gz MCRYYQVFAOPTTH-UHFFFAOYSA-N 0 0 147.181 1.278 50 30 ADEARN CC(C)(C#N)c1ccc(NN)cc1 95931836 166342339 /nfs/dbraw/zinc/34/23/39/166342339.db2.gz ISLYNKMGKQCEKE-UHFFFAOYSA-N 0 0 175.235 1.773 50 30 ADEARN CC(C)(C#N)N1CCCC1 19935138 166342428 /nfs/dbraw/zinc/34/24/28/166342428.db2.gz GUGMWCUXIGSRJX-UHFFFAOYSA-N 0 0 138.214 1.384 50 30 in-vitro ADEARN CC(C)(C)/C=N/O 100644375 166343684 /nfs/dbraw/zinc/34/36/84/166343684.db2.gz OEFVJAZWSLPDEP-GQCTYLIASA-N 0 0 101.149 1.493 50 30 in-vitro ADEARN CC(C)(C)C(C#N)C#N 2556778 166344723 /nfs/dbraw/zinc/34/47/23/166344723.db2.gz TUJPHMQZSDKRSL-UHFFFAOYSA-N 0 0 122.171 1.696 50 30 in-vitro ADEARN CC(C)(C)C(=O)Nc1n[nH]cc1C#N 72260312 166345232 /nfs/dbraw/zinc/34/52/32/166345232.db2.gz AVJVLQULSYYNGV-UHFFFAOYSA-N 0 0 192.222 1.266 50 30 ADEARN CC(C)(C)CC#N 1587819 166347554 /nfs/dbraw/zinc/34/75/54/166347554.db2.gz XFOWYEKVIRMOBI-UHFFFAOYSA-N 0 0 97.161 1.946 50 30 in-vitro ADEARN CC(C)(C)C1=CC(=O)C=CC1=O 1713758 166347601 /nfs/dbraw/zinc/34/76/01/166347601.db2.gz NCCTVAJNFXYWTM-UHFFFAOYSA-N 0 0 164.204 1.667 50 30 in-vitro ADEARN CC(C)(C)C1=NOC(=N/O)/C1=N\O 13801765 166348010 /nfs/dbraw/zinc/34/80/10/166348010.db2.gz PMYPXRSZTCCALD-NDFHIPMUSA-N 0 0 185.183 1.037 50 30 ADEARN CC(C)(C)C=O 1589727 166348075 /nfs/dbraw/zinc/34/80/75/166348075.db2.gz FJJYHTVHBVXEEQ-UHFFFAOYSA-N 0 0 86.134 1.231 50 30 in-vitro ADEARN CC(C)(C)CC/C(N)=N\O 49254638 166348432 /nfs/dbraw/zinc/34/84/32/166348432.db2.gz GXZSFMWEFRMRKR-UHFFFAOYSA-N 0 0 144.218 1.559 50 30 ADEARN CC(C)(C)CC(=O)CC#N 20385286 166349075 /nfs/dbraw/zinc/34/90/75/166349075.db2.gz MCQFYSVKFNTDKV-UHFFFAOYSA-N 0 0 139.198 1.905 50 30 in-vitro ADEARN CC(C)(C)C1=CC(=O)C(=O)C=C1 13511468 166349294 /nfs/dbraw/zinc/34/92/94/166349294.db2.gz WZJTXQRITQYKKG-UHFFFAOYSA-N 0 0 164.204 1.667 50 30 ADEARN CC(C)(C)CCOS(C)(=O)=O 39148036 166350624 /nfs/dbraw/zinc/35/06/24/166350624.db2.gz DCTROTZBSDPXSM-UHFFFAOYSA-N 0 0 180.269 1.399 50 30 in-vitro ADEARN CC(C)(C)CC=O 2584398 166350952 /nfs/dbraw/zinc/35/09/52/166350952.db2.gz LTNUSYNQZJZUSY-UHFFFAOYSA-N 0 0 100.161 1.622 50 30 ADEARN CC(C)(C)COS(C)(=O)=O 5352403 166355193 /nfs/dbraw/zinc/35/51/93/166355193.db2.gz KNIBMLHGILXPOS-UHFFFAOYSA-N 0 0 166.242 1.009 50 30 in-vitro ADEARN CC(C)(C)OC(=O)N1CC[C@@H]2O[C@@H]2C1 95080644 166367272 /nfs/dbraw/zinc/36/72/72/166367272.db2.gz MMPWHAJQEZIIEH-JGVFFNPUSA-N 0 0 199.250 1.395 50 30 in-vitro ADEARN CC(C)(C)OC(=O)N1CC[C@H]1C=O 2511702 166367426 /nfs/dbraw/zinc/36/74/26/166367426.db2.gz UEGGEIJWHPDPLL-ZETCQYMHSA-N 0 0 185.223 1.195 50 30 in-vitro ADEARN CC(C)(C)OC(=O)C(=O)C1=COCC1 95218168 166367443 /nfs/dbraw/zinc/36/74/43/166367443.db2.gz VOJNTKDWTDOMJH-UHFFFAOYSA-N 0 0 198.218 1.201 50 30 in-vitro ADEARN CC(C)(C)OC(=O)NC1(CC#N)CC1 39091191 166367459 /nfs/dbraw/zinc/36/74/59/166367459.db2.gz HEILYIARKHMAGU-UHFFFAOYSA-N 0 0 196.250 1.957 50 30 ADEARN CC(C)(C)OC(=O)N1CCC[C@@H]1C#N 404034 166367462 /nfs/dbraw/zinc/36/74/62/166367462.db2.gz MDMSZBHMBCNYNO-MRVPVSSYSA-N 0 0 196.250 1.909 50 30 in-vitro ADEARN CC(C)(C)OC(=O)N1CC2(CO2)C1 72194363 166367479 /nfs/dbraw/zinc/36/74/79/166367479.db2.gz JYLOFVXRGBRINO-UHFFFAOYSA-N 0 0 185.223 1.006 50 30 in-vitro ADEARN CC(C)(C)OC(=O)NC1(C=O)CC1 38583723 166367582 /nfs/dbraw/zinc/36/75/82/166367582.db2.gz ACMHCEYCNRURST-UHFFFAOYSA-N 0 0 185.223 1.243 50 30 in-vitro ADEARN CC(C)(C)OC(=O)C1(C#N)CC1 95635078 166367708 /nfs/dbraw/zinc/36/77/08/166367708.db2.gz MKWBPXNKDXMTRP-UHFFFAOYSA-N 0 0 167.208 1.632 50 30 ADEARN CC(C)(C)OC(=O)N1CC[C@H]2O[C@H]2C1 72194114 166367732 /nfs/dbraw/zinc/36/77/32/166367732.db2.gz MMPWHAJQEZIIEH-SFYZADRCSA-N 0 0 199.250 1.395 50 30 in-vitro ADEARN CC(C)(C)OC(=O)N1CC[C@]2(CO2)C1 33359023 166367758 /nfs/dbraw/zinc/36/77/58/166367758.db2.gz ZFNBSKYWLUKRRV-SNVBAGLBSA-N 0 0 199.250 1.396 50 30 in-vitro ADEARN CC(C)(C)OC(=O)CCS 128860779 166367769 /nfs/dbraw/zinc/36/77/69/166367769.db2.gz LZNOWAWVWWPHES-UHFFFAOYSA-N 0 0 162.254 1.648 50 30 in-vitro ADEARN CC(C)(C)OC(=O)N1CC(C=O)C1 15022026 166367779 /nfs/dbraw/zinc/36/77/79/166367779.db2.gz JVQOZRRUGOADSU-UHFFFAOYSA-N 0 0 185.223 1.052 50 30 in-vitro ADEARN CC(C)(C)OC(=O)N1CC(CC=O)C1 78454362 166367926 /nfs/dbraw/zinc/36/79/26/166367926.db2.gz JWHFSDTYDAIZID-UHFFFAOYSA-N 0 0 199.250 1.442 50 30 in-vitro ADEARN CC(C)(C)OC(=O)N1CC[C@H](C#N)C1 2585685 166367946 /nfs/dbraw/zinc/36/79/46/166367946.db2.gz VDDMCMFPUSCJNA-MRVPVSSYSA-N 0 0 196.250 1.767 50 30 in-vitro ADEARN CC(C)(C)OC(=O)N1C=CC(=O)CC1 26897410 166367960 /nfs/dbraw/zinc/36/79/60/166367960.db2.gz HUBLTIMZFCYNES-UHFFFAOYSA-N 0 0 197.234 1.710 50 30 in-vitro ADEARN CC(C)(C)OC(=O)N1CC[C@@H]1C=O 2511701 166367976 /nfs/dbraw/zinc/36/79/76/166367976.db2.gz UEGGEIJWHPDPLL-SSDOTTSWSA-N 0 0 185.223 1.195 50 30 in-vitro ADEARN CC(C)(C)OC(=O)N1CC[C@H]1C#N 21983363 166367995 /nfs/dbraw/zinc/36/79/95/166367995.db2.gz WUFVFANOTQZHBP-ZETCQYMHSA-N 0 0 182.223 1.519 50 30 ADEARN CC(C)(C)OC(=O)NC1(C=O)CCC1 38523807 166368230 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30 ADEARN CC(C)[C@]1(C)CO1 32155606 166622321 /nfs/dbraw/zinc/62/23/21/166622321.db2.gz JATXAMXFNMUGBL-LURJTMIESA-N 0 0 100.161 1.431 50 30 in-vitro ADEARN CC(C)c1cc(C#N)on1 47218853 166626443 /nfs/dbraw/zinc/62/64/43/166626443.db2.gz CFWJELPCJZDRRO-UHFFFAOYSA-N 0 0 136.154 1.670 50 30 in-vitro ADEARN CC(C)n1cnc(C#N)c1C#N 39103704 166649908 /nfs/dbraw/zinc/64/99/08/166649908.db2.gz AMXZFFJOWGQWMK-UHFFFAOYSA-N 0 0 160.180 1.207 50 30 in-vitro ADEARN CC(C)n1nnnc1SCCC#N 65591192 166652910 /nfs/dbraw/zinc/65/29/10/166652910.db2.gz LXDKWXQQPTXOFW-UHFFFAOYSA-N 0 0 197.267 1.260 50 30 ADEARN CC(N)=C1C(=O)CC(C)(C)CC1=O 100817619 166656068 /nfs/dbraw/zinc/65/60/68/166656068.db2.gz JGRSKUVLWOTDOX-UHFFFAOYSA-N 0 0 181.235 1.177 50 30 ADEARN CC(F)(F)C#N 43465347 166656637 /nfs/dbraw/zinc/65/66/37/166656637.db2.gz RYWQXEUNSACTBO-UHFFFAOYSA-N 0 0 91.060 1.165 50 30 in-vitro ADEARN CC/C(C)=N/O 100025545 166657768 /nfs/dbraw/zinc/65/77/68/166657768.db2.gz WHIVNJATOVLWBW-SNAWJCMRSA-N 0 0 87.122 1.247 50 30 ADEARN CCC(C)N=NC(=N)N=NC(C)CC 25624831 166658139 /nfs/dbraw/zinc/65/81/39/166658139.db2.gz KIWKTSYNMNRQCX-NTLHZVPKSA-N 0 0 197.286 1.672 50 30 ADEARN CC/C=C(/C(C)=O)C(=O)OC 4566082 166658705 /nfs/dbraw/zinc/65/87/05/166658705.db2.gz RFGCUQWNEBMAEC-ALCCZGGFSA-N 0 0 156.181 1.085 50 30 ADEARN CCNC(=S)NNc1ccccc1 5734154 166660455 /nfs/dbraw/zinc/66/04/55/166660455.db2.gz DPELBGAJWVGUJS-UHFFFAOYSA-N 0 0 195.291 1.909 50 30 ADEARN CC1(C)CC(=NO)CC(C)(C)N1O 100445932 166666475 /nfs/dbraw/zinc/66/64/75/166666475.db2.gz LIZYZMPNJBHHQU-UHFFFAOYSA-N 0 0 185.247 1.815 50 30 ADEARN CC1(C)CC(=O)C(=CNN)C(=O)C1 5902817 166667358 /nfs/dbraw/zinc/66/73/58/166667358.db2.gz GLXFNDVFDGWDMT-VZUCSPMQSA-N 0 0 182.223 1.132 50 30 ADEARN CC1(C)C=CC(=O)C1 2545326 166667932 /nfs/dbraw/zinc/66/79/32/166667932.db2.gz YVFVCSCZJJGBAK-UHFFFAOYSA-N 0 0 110.156 1.542 50 30 ADEARN CC1(C)C=CC(=O)CC1 4262417 166668120 /nfs/dbraw/zinc/66/81/20/166668120.db2.gz HAUNPYVLVAIUOO-UHFFFAOYSA-N 0 0 124.183 1.932 50 30 in-vitro ADEARN CC1(C)CC(C#N)C1 2003461 166670469 /nfs/dbraw/zinc/67/04/69/166670469.db2.gz JGQKDUIQJBOXRM-UHFFFAOYSA-N 0 0 109.172 1.946 50 30 ADEARN CC1(C)CCO[C@@H]1C=O 95704727 166678276 /nfs/dbraw/zinc/67/82/76/166678276.db2.gz YDIXEHYJZGSBOJ-ZCFIWIBFSA-N 0 0 128.171 1.000 50 30 ADEARN CC1(C)OCC[C@H]1C#N 75521441 166696583 /nfs/dbraw/zinc/69/65/83/166696583.db2.gz IORXUWLOWHNYMD-LURJTMIESA-N 0 0 125.171 1.325 50 30 ADEARN CC1(C)[C@H]2C[C@@H]3O[C@@H]3C[C@H]21 43761771 166701562 /nfs/dbraw/zinc/70/15/62/166701562.db2.gz OTAHASMQFFPKDP-KVFPUHGPSA-N 0 0 138.210 1.820 50 30 ADEARN CC1(CCCC=O)OCCO1 43502269 166704359 /nfs/dbraw/zinc/70/43/59/166704359.db2.gz BNGRNGPVTCXKPI-UHFFFAOYSA-N 0 0 158.197 1.119 50 30 ADEARN C=C1C(=O)C=CC(=O)C1C 1594712 166712433 /nfs/dbraw/zinc/71/24/33/166712433.db2.gz AIACLXROWHONEE-UHFFFAOYSA-N 0 0 136.150 1.031 50 30 ADEARN CC1=CC(=O)[C@@H]2CCC[C@H]12 43214750 166720129 /nfs/dbraw/zinc/72/01/29/166720129.db2.gz KQXVMZLQDJERBA-HTQZYQBOSA-N 0 0 136.194 1.932 50 30 ADEARN CC1=CCC[C@H](C)C1=O 38233812 166721355 /nfs/dbraw/zinc/72/13/55/166721355.db2.gz OBDPTOBECPVDMB-ZETCQYMHSA-N 0 0 124.183 1.932 50 30 ADEARN CC1=CCCCC1=O 5767016 166722293 /nfs/dbraw/zinc/72/22/93/166722293.db2.gz LKTNAAYQZJAXCJ-UHFFFAOYSA-N 0 0 110.156 1.686 50 30 in-vitro ADEARN CC1CCC(N)(C#N)CC1 20177968 166746110 /nfs/dbraw/zinc/74/61/10/166746110.db2.gz FOILTVVMJVTRIH-UHFFFAOYSA-N 0 0 138.214 1.418 50 30 ADEARN CC1CCC2(CC1)CO2 55027055 166749603 /nfs/dbraw/zinc/74/96/03/166749603.db2.gz QWEHPDHDKIVFDV-UHFFFAOYSA-N 0 0 126.199 1.966 50 30 in-vitro ADEARN CCC(=O)C(C)(C)C=O 75523019 166756041 /nfs/dbraw/zinc/75/60/41/166756041.db2.gz PVYBKZHBCCMBPS-UHFFFAOYSA-N 0 0 128.171 1.191 50 30 ADEARN CCC(=O)N[C@@](C)(C#N)C(C)C 32735965 166768994 /nfs/dbraw/zinc/76/89/94/166768994.db2.gz DJFNBWVCYIRHKP-VIFPVBQESA-N 0 0 168.240 1.451 50 30 ADEARN CCC(=O)N[C@](C)(C#N)C1CC1 32736000 166770306 /nfs/dbraw/zinc/77/03/06/166770306.db2.gz FMSMSQOJYVRZFW-SECBINFHSA-N 0 0 166.224 1.205 50 30 ADEARN CCC(=O)[C@@H](C)C#N 36379436 166773483 /nfs/dbraw/zinc/77/34/83/166773483.db2.gz DKQNLQUJEQFXBR-YFKPBYRVSA-N 0 0 111.144 1.125 50 30 ADEARN CCC(C#N)(CC)NC(C)=O 394959 166778444 /nfs/dbraw/zinc/77/84/44/166778444.db2.gz WKPMJCFAFDOIGJ-UHFFFAOYSA-N 0 0 154.213 1.205 50 30 ADEARN CCC(C)=NO 242701543 166785930 /nfs/dbraw/zinc/78/59/30/166785930.db2.gz WHIVNJATOVLWBW-UHFFFAOYSA-N 0 0 87.122 1.247 50 30 ADEARN CCC(C=O)CC 1866965 166786738 /nfs/dbraw/zinc/78/67/38/166786738.db2.gz UNNGUFMVYQJGTD-UHFFFAOYSA-N 0 0 100.161 1.622 50 30 endogenous,in-man ADEARN CCC1(CC)CO1 1648981 166804274 /nfs/dbraw/zinc/80/42/74/166804274.db2.gz OVKYVUFYOFPYNK-UHFFFAOYSA-N 0 0 100.161 1.575 50 30 in-vitro ADEARN CCC1(C=O)CCOCC1 84426291 166806286 /nfs/dbraw/zinc/80/62/86/166806286.db2.gz ABIWAUWUZJZSMH-UHFFFAOYSA-N 0 0 142.198 1.392 50 30 ADEARN CCC1CCC(=O)C1=O 25695693 166810838 /nfs/dbraw/zinc/81/08/38/166810838.db2.gz JHWFWLUAUPZUCP-UHFFFAOYSA-N 0 0 126.155 1.571 50 30 endogenous,in-man ADEARN CCC1O[C@H](C)C(=O)C1=O 95942587 166811199 /nfs/dbraw/zinc/81/11/99/166811199.db2.gz QJYOEDXNPLUUAR-SCSAIBSYSA-N 0 0 142.154 1.154 50 30 in-vitro ADEARN CCC1=NO[C@@H](C#N)C1 68591677 166811482 /nfs/dbraw/zinc/81/14/82/166811482.db2.gz OQPITXAMDVBSMP-ZCFIWIBFSA-N 0 0 124.143 1.065 50 30 in-vitro ADEARN CCCC(=O)OC1=C(C)O[C@@H](C)C1=O 100871323 166833343 /nfs/dbraw/zinc/83/33/43/166833343.db2.gz JOLGAERKCZYHLF-LURJTMIESA-N 0 0 198.218 1.549 50 30 in-vitro ADEARN CCCC(N)(C#N)CCC 19277553 166836449 /nfs/dbraw/zinc/83/64/49/166836449.db2.gz MZNLCHDTOHNJFL-UHFFFAOYSA-N 0 0 140.230 1.808 50 30 in-vitro ADEARN CCCC1(C)C(C#N)(C#N)C1(C#N)C#N 390970 166838501 /nfs/dbraw/zinc/83/85/01/166838501.db2.gz OUAQSPOCQDQFEV-UHFFFAOYSA-N 0 0 198.229 1.874 50 30 in-vitro ADEARN CCCCC#N 2041071 166843775 /nfs/dbraw/zinc/84/37/75/166843775.db2.gz RFFFKMOABOFIDF-UHFFFAOYSA-N 0 0 83.134 1.700 50 30 endogenous,in-man ADEARN CCCCC#CCCO 1694314 166844052 /nfs/dbraw/zinc/84/40/52/166844052.db2.gz LRZGRGVRZSDRTK-UHFFFAOYSA-N 0 0 126.199 1.562 50 30 ADEARN CCCCC(=O)Nc1n[nH]cc1C#N 72260309 166844755 /nfs/dbraw/zinc/84/47/55/166844755.db2.gz ZNQLGYOVDFSMPI-UHFFFAOYSA-N 0 0 192.222 1.410 50 30 ADEARN CCCCC(C#N)C#N 39946533 166845652 /nfs/dbraw/zinc/84/56/52/166845652.db2.gz IHHJYYHYSAGXEE-UHFFFAOYSA-N 0 0 122.171 1.840 50 30 ADEARN CCCCCC=O 1641021 166848227 /nfs/dbraw/zinc/84/82/27/166848227.db2.gz JARKCYVAAOWBJS-UHFFFAOYSA-N 0 0 100.161 1.766 50 30 endogenous,in-man ADEARN CCCCCCC[C@H]([NH3+])C(=O)[O-] 1570978 166850249 /nfs/dbraw/zinc/85/02/49/166850249.db2.gz JVPFOKXICYJJSC-QMMMGPOBSA-N 0 0 173.256 1.759 50 30 biogenic,in-vitro ADEARN CCCCCCCc1nc(N)n[nH]1 3723191 166850283 /nfs/dbraw/zinc/85/02/83/166850283.db2.gz YLMXGBDXGVPHRZ-UHFFFAOYSA-N 0 0 182.271 1.900 50 30 ADEARN CCCCCCCNC(=O)CC#N 100314133 166850341 /nfs/dbraw/zinc/85/03/41/166850341.db2.gz GSWGIMFYYVRCCH-UHFFFAOYSA-N 0 0 182.267 1.987 50 30 in-vitro ADEARN CCCCCCCNC=O 1598919 166851398 /nfs/dbraw/zinc/85/13/98/166851398.db2.gz YAUHDTOEJHVKJO-UHFFFAOYSA-N 0 0 143.230 1.703 50 30 in-vivo ADEARN CCCCCCCNS(C)(=O)=O 3165206 166851450 /nfs/dbraw/zinc/85/14/50/166851450.db2.gz CJVSMKINEHJIAX-UHFFFAOYSA-N 0 0 193.312 1.506 50 30 ADEARN CCCCCCS(=O)(=O)CC#N 2168551 166854940 /nfs/dbraw/zinc/85/49/40/166854940.db2.gz CGKSNJYMJMDPQT-UHFFFAOYSA-N 0 0 189.280 1.505 50 30 ADEARN CCCCCNC(=O)CC#N 6042291 166864999 /nfs/dbraw/zinc/86/49/99/166864999.db2.gz ARUJMMLYEYWYAL-UHFFFAOYSA-N 0 0 154.213 1.206 50 30 in-vitro ADEARN CCCCOCCC#N 1692453 166905433 /nfs/dbraw/zinc/90/54/33/166905433.db2.gz AWVNJBFNHGQUQU-UHFFFAOYSA-N 0 0 127.187 1.717 50 30 in-vitro ADEARN CCCCOC[C@H]1CO1 2038304 166908577 /nfs/dbraw/zinc/90/85/77/166908577.db2.gz YSUQLAYJZDEMOT-ZETCQYMHSA-N 0 0 130.187 1.202 50 30 in-vitro ADEARN CCCC[C@H]1CO1 1609014 166929292 /nfs/dbraw/zinc/92/92/92/166929292.db2.gz WHNBDXQTMPYBAT-LURJTMIESA-N 0 0 100.161 1.575 50 30 in-vitro ADEARN CCCNC(=O)c1ccc(C#N)cc1 12872670 166983403 /nfs/dbraw/zinc/98/34/03/166983403.db2.gz RLFJQXGIIOLVKI-UHFFFAOYSA-N 0 0 188.230 1.698 50 30 ADEARN CCCNC1=C(C)C(=O)CC1 13118680 166985514 /nfs/dbraw/zinc/98/55/14/166985514.db2.gz ZIUJVMIFLNQXTJ-UHFFFAOYSA-N 0 0 153.225 1.623 50 30 ADEARN CCCNc1ccc(C#N)cc1N 35674287 167006128 /nfs/dbraw/zinc/00/61/28/167006128.db2.gz UUAJSFGUPHJSFU-UHFFFAOYSA-N 0 0 175.235 1.962 50 30 in-vitro ADEARN CCCO/N=C\c1cc[n+]([O-])cc1C 43761445 167007529 /nfs/dbraw/zinc/00/75/29/167007529.db2.gz TZIFGZZSVJGIDT-XFFZJAGNSA-N 0 0 194.234 1.389 50 30 ADEARN CCCO/N=C/c1ccc[n+]([O-])c1 38816935 167008839 /nfs/dbraw/zinc/00/88/39/167008839.db2.gz RUJKSMDPWGKEQQ-JXMROGBWSA-N 0 0 180.207 1.081 50 30 ADEARN CCCO/N=C(\C)c1ccc[n+]([O-])c1 38174431 167009663 /nfs/dbraw/zinc/00/96/63/167009663.db2.gz IBMKTSHVTYBIED-PKNBQFBNSA-N 0 0 194.234 1.471 50 30 ADEARN CCCOS(=O)(=O)OCCC 1846008 167013650 /nfs/dbraw/zinc/01/36/50/167013650.db2.gz JYCKNDWZDXGNBW-UHFFFAOYSA-N 0 0 182.241 1.084 50 30 in-vitro ADEARN CCCOS(=O)OCCC 2522811 167014081 /nfs/dbraw/zinc/01/40/81/167014081.db2.gz MAIQPVFXODAAIG-UHFFFAOYSA-N 0 0 166.242 1.418 50 30 in-vitro ADEARN CCCON=Cc1ccccn1 254349803 167014861 /nfs/dbraw/zinc/01/48/61/167014861.db2.gz HNFSIKPTLWPOBD-UHFFFAOYSA-N 0 0 164.208 1.842 50 30 ADEARN CCCON=Cc1cccnc1 254519939 167014999 /nfs/dbraw/zinc/01/49/99/167014999.db2.gz QNBOLLYOPCWBRB-UHFFFAOYSA-N 0 0 164.208 1.842 50 30 ADEARN CCCOc1ccc(/C(N)=N/O)cc1 4287395 167018319 /nfs/dbraw/zinc/01/83/19/167018319.db2.gz OOCDAYWHISVQPO-UHFFFAOYSA-N 0 0 194.234 1.570 50 30 in-vitro ADEARN CCCOc1ccc(N)cc1C#N 40887416 167019422 /nfs/dbraw/zinc/01/94/22/167019422.db2.gz GDTSYYUCGPJNOR-UHFFFAOYSA-N 0 0 176.219 1.929 50 30 ADEARN CCCOc1ccc(C#N)cc1N 26838172 167019508 /nfs/dbraw/zinc/01/95/08/167019508.db2.gz GNKTXQNCPYJMAN-UHFFFAOYSA-N 0 0 176.219 1.929 50 30 ADEARN CCCOc1ccccc1/C(N)=N\O 6415459 167020702 /nfs/dbraw/zinc/02/07/02/167020702.db2.gz ZDXKXSZWRWSJQU-UHFFFAOYSA-N 0 0 194.234 1.570 50 30 ADEARN CCCS 897490 167021176 /nfs/dbraw/zinc/02/11/76/167021176.db2.gz SUVIGLJNEAMWEG-UHFFFAOYSA-N 0 0 76.164 1.326 50 30 endogenous,in-man ADEARN CCC[C@@H](C#N)OC 85090816 167026619 /nfs/dbraw/zinc/02/66/19/167026619.db2.gz LYHMPLWYVLHTDX-LURJTMIESA-N 0 0 113.160 1.325 50 30 ADEARN CCC[C@@H](C)C(=O)CC#N 20385259 167027187 /nfs/dbraw/zinc/02/71/87/167027187.db2.gz CSHWFLZODHQZHN-SSDOTTSWSA-N 0 0 139.198 1.905 50 30 in-vitro ADEARN CCC[C@@H](C)C#N 1670549 167027637 /nfs/dbraw/zinc/02/76/37/167027637.db2.gz FHBWGXDQIOWTCK-ZCFIWIBFSA-N 0 0 97.161 1.946 50 30 ADEARN CCC[C@@H](C#N)C(=O)OCC 1695052 167027941 /nfs/dbraw/zinc/02/79/41/167027941.db2.gz MLVRCZPSHCVRHN-ZETCQYMHSA-N 0 0 155.197 1.489 50 30 in-vitro ADEARN CCC[C@@H](S)CCO 4271681 167050311 /nfs/dbraw/zinc/05/03/11/167050311.db2.gz TYZFMFVWHZKYSE-ZCFIWIBFSA-N 0 0 134.244 1.467 50 30 endogenous,in-man ADEARN CCC[C@@H]1CO1 967429 167053450 /nfs/dbraw/zinc/05/34/50/167053450.db2.gz SYURNNNQIFDVCA-RXMQYKEDSA-N 0 0 86.134 1.185 50 30 in-vitro ADEARN CCC[C@@](C)(N)C#N 19281935 167058228 /nfs/dbraw/zinc/05/82/28/167058228.db2.gz GAVGQLYTJJGLTH-ZCFIWIBFSA-N 0 0 112.176 1.027 50 30 ADEARN CCC[C@@](C)(S)CCO 14589101 167058313 /nfs/dbraw/zinc/05/83/13/167058313.db2.gz PSALIMFZUGITJC-SSDOTTSWSA-N 0 0 148.271 1.857 50 30 in-vitro ADEARN CCC[C@@]1(C(=O)OCC)OC1(C)C 1589677 167059797 /nfs/dbraw/zinc/05/97/97/167059797.db2.gz USLCBYDILYNBPZ-JTQLQIEISA-N 0 0 186.251 1.897 50 30 ADEARN CCC[C@H](C)C#N 2043300 167061740 /nfs/dbraw/zinc/06/17/40/167061740.db2.gz FHBWGXDQIOWTCK-LURJTMIESA-N 0 0 97.161 1.946 50 30 ADEARN CCC[C@H](C#N)C(=O)OCC 2042086 167062174 /nfs/dbraw/zinc/06/21/74/167062174.db2.gz MLVRCZPSHCVRHN-SSDOTTSWSA-N 0 0 155.197 1.489 50 30 in-vitro ADEARN CCC[C@H](C)C(=O)CC#N 20385265 167062605 /nfs/dbraw/zinc/06/26/05/167062605.db2.gz CSHWFLZODHQZHN-ZETCQYMHSA-N 0 0 139.198 1.905 50 30 in-vitro ADEARN CCC[C@H](C#N)OC 85090817 167063110 /nfs/dbraw/zinc/06/31/10/167063110.db2.gz LYHMPLWYVLHTDX-ZCFIWIBFSA-N 0 0 113.160 1.325 50 30 ADEARN CCC[C@H](S)CCO 4271680 167088196 /nfs/dbraw/zinc/08/81/96/167088196.db2.gz TYZFMFVWHZKYSE-LURJTMIESA-N 0 0 134.244 1.467 50 30 endogenous,in-man ADEARN CCC[C@H]1CO1 967428 167091063 /nfs/dbraw/zinc/09/10/63/167091063.db2.gz SYURNNNQIFDVCA-YFKPBYRVSA-N 0 0 86.134 1.185 50 30 in-vitro ADEARN CCC[C@](C)(S)CCO 14589102 167092605 /nfs/dbraw/zinc/09/26/05/167092605.db2.gz PSALIMFZUGITJC-ZETCQYMHSA-N 0 0 148.271 1.857 50 30 in-vitro ADEARN CCC[C@](C)(N)C#N 19281937 167093620 /nfs/dbraw/zinc/09/36/20/167093620.db2.gz GAVGQLYTJJGLTH-LURJTMIESA-N 0 0 112.176 1.027 50 30 ADEARN CCC[C@]1(C(=O)OCC)OC1(C)C 2046224 167095898 /nfs/dbraw/zinc/09/58/98/167095898.db2.gz USLCBYDILYNBPZ-SNVBAGLBSA-N 0 0 186.251 1.897 50 30 ADEARN CCCc1cc(C#N)c(O)cn1 95099930 167098377 /nfs/dbraw/zinc/09/83/77/167098377.db2.gz LSJWFRRJCKCMPW-UHFFFAOYSA-N 0 0 162.192 1.611 50 30 ADEARN CCCc1cc(C#N)ccn1 5139226 167099050 /nfs/dbraw/zinc/09/90/50/167099050.db2.gz BYKWSKWKQONOOH-UHFFFAOYSA-N 0 0 146.193 1.906 50 30 in-vitro ADEARN CCCc1cc(C)[nH]c(=O)c1C#N 89157593 167099194 /nfs/dbraw/zinc/09/91/94/167099194.db2.gz XXEAVIQHEGQVSD-UHFFFAOYSA-N 0 0 176.219 1.508 50 30 in-vitro ADEARN CCCc1c(CC)[nH]c(N)c1C#N 4113482 167100948 /nfs/dbraw/zinc/10/09/48/167100948.db2.gz JMRXTZNCZBGONI-UHFFFAOYSA-N 0 0 177.251 1.983 50 30 ADEARN CCCc1nnc(SCC#N)[nH]1 40050563 167105363 /nfs/dbraw/zinc/10/53/63/167105363.db2.gz BVOUNSKRJWEHSW-UHFFFAOYSA-N 0 0 182.252 1.373 50 30 ADEARN CCCc1nc(C#N)c(C#N)[nH]1 3883723 167108828 /nfs/dbraw/zinc/10/88/28/167108828.db2.gz ZPMNPYFFJQWLLV-UHFFFAOYSA-N 0 0 160.180 1.106 50 30 in-vitro ADEARN CCCc1nc(C#N)co1 170615408 167109583 /nfs/dbraw/zinc/10/95/83/167109583.db2.gz CRJQNFHYXCSHEW-UHFFFAOYSA-N 0 0 136.154 1.499 50 30 ADEARN CCCc1[nH]c(=S)[nH]c(=O)c1C#N 5009602 167111612 /nfs/dbraw/zinc/11/16/12/167111612.db2.gz BETUEMGGSALGFH-UHFFFAOYSA-N 0 0 195.247 1.669 50 30 ADEARN CCCn1cc(/C=N/O)c(C)n1 548926 167119029 /nfs/dbraw/zinc/11/90/29/167119029.db2.gz ANBJIQJFRQEVHE-WEVVVXLNSA-N 0 0 167.212 1.410 50 30 ADEARN CCCn1cc(/C(C)=N\O)c(C)n1 13625286 167119587 /nfs/dbraw/zinc/11/95/87/167119587.db2.gz XBWYVPGMSQEDCQ-FLIBITNWSA-N 0 0 181.239 1.800 50 30 ADEARN CCCn1cc(C#N)c(C)n1 19092157 167119673 /nfs/dbraw/zinc/11/96/73/167119673.db2.gz RJZMOVWEJNFGAX-UHFFFAOYSA-N 0 0 149.197 1.473 50 30 in-vitro ADEARN CCCn1cc(/C(C)=N\O)cn1 72209462 167119893 /nfs/dbraw/zinc/11/98/93/167119893.db2.gz KPGFNYVNCFJKNX-YFHOEESVSA-N 0 0 167.212 1.491 50 30 ADEARN CCCn1ncc(C#N)c1C 19092920 167123516 /nfs/dbraw/zinc/12/35/16/167123516.db2.gz GDKFXUIDXJBRGN-UHFFFAOYSA-N 0 0 149.197 1.473 50 30 in-vitro ADEARN CCN(/C=C/C(=O)C(F)(F)F)CC 2577565 167123536 /nfs/dbraw/zinc/12/35/36/167123536.db2.gz QKPHMBNBSBNCJN-AATRIKPKSA-N 0 0 195.184 1.973 50 30 in-vitro ADEARN CCN(C#CN(CC)CC)CC 3091484 167123652 /nfs/dbraw/zinc/12/36/52/167123652.db2.gz VZPYQUKMMCRZSC-UHFFFAOYSA-N 0 0 168.284 1.588 50 30 ADEARN CCCn1ncc(/C=N/O)c1C 13109253 167123704 /nfs/dbraw/zinc/12/37/04/167123704.db2.gz YEZAFKAJKMZCIF-UXBLZVDNSA-N 0 0 167.212 1.410 50 30 ADEARN CCCn1nnc2cc(C#N)ccc21 95495621 167124719 /nfs/dbraw/zinc/12/47/19/167124719.db2.gz WFCOKXDIAHJTGU-UHFFFAOYSA-N 0 0 186.218 1.713 50 30 in-vitro ADEARN CCCn1ncc(/C(C)=N\O)c1C 9304893 167124922 /nfs/dbraw/zinc/12/49/22/167124922.db2.gz QYXVMXMVGPIMIW-XFFZJAGNSA-N 0 0 181.239 1.800 50 30 ADEARN CCN(C(=O)CC#N)c1ccccc1 19478024 167125695 /nfs/dbraw/zinc/12/56/95/167125695.db2.gz AXNPGHABYNZUBL-UHFFFAOYSA-N 0 0 188.230 1.953 50 30 in-vitro ADEARN CCN(C)C1(C#N)CCCC1 64038095 167139767 /nfs/dbraw/zinc/13/97/67/167139767.db2.gz WPHOLYSRPQANNY-UHFFFAOYSA-N 0 0 152.241 1.774 50 30 ADEARN CCN(C)c1ccc(/C(N)=N/O)cc1 37078858 167148555 /nfs/dbraw/zinc/14/85/55/167148555.db2.gz MAXZBKHCPSTDTP-UHFFFAOYSA-N 0 0 193.250 1.237 50 30 in-vitro ADEARN CCN(C)c1ncccc1C#N 37079015 167150897 /nfs/dbraw/zinc/15/08/97/167150897.db2.gz PFLIZNGGEXUELS-UHFFFAOYSA-N 0 0 161.208 1.409 50 30 ADEARN CCN(CC#N)C(=O)OC(C)(C)C 45049420 167153258 /nfs/dbraw/zinc/15/32/58/167153258.db2.gz WDQGZBBATDSQEV-UHFFFAOYSA-N 0 0 184.239 1.767 50 30 in-vitro ADEARN CCN(CC)c1ccc(C#N)cn1 19437857 167174460 /nfs/dbraw/zinc/17/44/60/167174460.db2.gz SHESZGFVOXMWNO-UHFFFAOYSA-N 0 0 175.235 1.799 50 30 in-vitro ADEARN CCN(CC)c1nc(N)sc1C#N 20275162 167175497 /nfs/dbraw/zinc/17/54/97/167175497.db2.gz GKMQUQSZLSERCR-UHFFFAOYSA-N 0 0 196.279 1.443 50 30 ADEARN CCN(CC)c1ncc(/C=N\O)s1 5715592 167175806 /nfs/dbraw/zinc/17/58/06/167175806.db2.gz KEYKOWUHUZYIAS-POHAHGRESA-N 0 0 199.279 1.797 50 30 ADEARN CCN(CC)c1nccc(C#N)n1 43827712 167176961 /nfs/dbraw/zinc/17/69/61/167176961.db2.gz SLDCVYJSQXNFSX-UHFFFAOYSA-N 0 0 176.223 1.194 50 30 ADEARN CCN(CC=O)C(=O)OC(C)(C)C 57340721 167177526 /nfs/dbraw/zinc/17/75/26/167177526.db2.gz FUPPSSYQZOOVBZ-UHFFFAOYSA-N 0 0 187.239 1.442 50 30 in-vitro ADEARN CCN(CC)c1ncccc1C#N 19470995 167177554 /nfs/dbraw/zinc/17/75/54/167177554.db2.gz QMYGNXYWTWFBRY-UHFFFAOYSA-N 0 0 175.235 1.799 50 30 in-vitro ADEARN CCNC(=S)N=NCc1ccco1 5548575 167196131 /nfs/dbraw/zinc/19/61/31/167196131.db2.gz SRSVSAGXHKFOOZ-POHAHGRESA-N 0 0 197.263 1.509 50 30 ADEARN CCNC(=O)Nc1ccccc1C#N 4091850 167246136 /nfs/dbraw/zinc/24/61/36/167246136.db2.gz SERGPZLTBPBYNG-UHFFFAOYSA-N 0 0 189.218 1.700 50 30 ADEARN CCNC(=O)c1cccc(C#N)c1 19479051 167253231 /nfs/dbraw/zinc/25/32/31/167253231.db2.gz BPJJXDSASOLMCR-UHFFFAOYSA-N 0 0 174.203 1.308 50 30 ADEARN CCNC1(C#N)CCCCC1 20177877 167256424 /nfs/dbraw/zinc/25/64/24/167256424.db2.gz FVHNIWSSACDLBF-UHFFFAOYSA-N 0 0 152.241 1.822 50 30 ADEARN CCN[C@@H](C#N)c1ccc(OC)cc1 20173425 167279827 /nfs/dbraw/zinc/27/98/27/167279827.db2.gz BWJQIBKXUOOYOO-NSHDSACASA-N 0 0 190.246 1.869 50 30 ADEARN CCN[C@@H](C#N)c1ccccc1 19986654 167282110 /nfs/dbraw/zinc/28/21/10/167282110.db2.gz VCLVMXMXPDLKQW-JTQLQIEISA-N 0 0 160.220 1.861 50 30 in-vitro ADEARN CCN[C@H](C#N)c1ccc(OC)cc1 20173427 167293205 /nfs/dbraw/zinc/29/32/05/167293205.db2.gz BWJQIBKXUOOYOO-LLVKDONJSA-N 0 0 190.246 1.869 50 30 ADEARN CCN[C@H](C#N)c1ccccc1 19986657 167293220 /nfs/dbraw/zinc/29/32/20/167293220.db2.gz VCLVMXMXPDLKQW-SNVBAGLBSA-N 0 0 160.220 1.861 50 30 in-vitro ADEARN CCNc1cccc(C#N)c1 19922357 167311145 /nfs/dbraw/zinc/31/11/45/167311145.db2.gz HWXWPZQREZOXJJ-UHFFFAOYSA-N 0 0 146.193 1.990 50 30 ADEARN CCNc1cc(/C(C)=N/O)ccn1 39407680 167307116 /nfs/dbraw/zinc/30/71/16/167307116.db2.gz ABCOGTHZKXDNCU-KPKJPENVSA-N 0 0 179.223 1.712 50 30 ADEARN CCNc1ccccc1C#N 19921807 167308243 /nfs/dbraw/zinc/30/82/43/167308243.db2.gz QTLDSJXCGIKEJJ-UHFFFAOYSA-N 0 0 146.193 1.990 50 30 in-vitro ADEARN CCNc1ccc([N+](=O)[O-])cc1C#N 20012072 167308850 /nfs/dbraw/zinc/30/88/50/167308850.db2.gz RTVLIIJOTZRFTI-UHFFFAOYSA-N 0 0 191.190 1.898 50 30 ADEARN CCNc1ncccc1C#N 19470924 167311786 /nfs/dbraw/zinc/31/17/86/167311786.db2.gz GPDBAOOTLKONEG-UHFFFAOYSA-N 0 0 147.181 1.385 50 30 in-vitro ADEARN CCOC(=CC(=O)C(F)(F)F)NC 79387475 167315331 /nfs/dbraw/zinc/31/53/31/167315331.db2.gz UWXRRYIJNKUCMK-GQCTYLIASA-N 0 0 197.156 1.215 50 30 ADEARN CCO/C=C(\C(C)=O)C(=O)OCC 2048402 167316297 /nfs/dbraw/zinc/31/62/97/167316297.db2.gz FNASCUBBFNCFQO-SOFGYWHQSA-N 0 0 186.207 1.059 50 30 ADEARN CCO/C=C(/C(C)=O)C(=O)OCC 1665114 167316326 /nfs/dbraw/zinc/31/63/26/167316326.db2.gz FNASCUBBFNCFQO-VURMDHGXSA-N 0 0 186.207 1.059 50 30 ADEARN CCOC(=O)C(O)=CC(=O)C(C)C 100330325 167318255 /nfs/dbraw/zinc/31/82/55/167318255.db2.gz CLAMJWYUTNKKAN-YVMONPNESA-N 0 0 186.207 1.217 50 30 in-vitro ADEARN CCOC(=O)/C(Cl)=N/C1CC1 100470578 167319557 /nfs/dbraw/zinc/31/95/57/167319557.db2.gz MFEHZTBKRQVZLX-TWGQIWQCSA-N 0 0 175.615 1.349 50 30 in-vitro ADEARN CCOC(=O)C#CCc1ccccc1 39074853 167320075 /nfs/dbraw/zinc/32/00/75/167320075.db2.gz FTCCQRCYCSPLDX-UHFFFAOYSA-N 0 0 188.226 1.796 50 30 in-vitro ADEARN CCOC(=O)C=NNc1ccccc1 44200684 167320328 /nfs/dbraw/zinc/32/03/28/167320328.db2.gz OXDINSQNKBLMPS-DHZHZOJOSA-N 0 0 192.218 1.647 50 30 ADEARN CCOC(=O)C#Cc1ccc(F)cc1 71606931 167320686 /nfs/dbraw/zinc/32/06/86/167320686.db2.gz APRILKFBGZRBKC-UHFFFAOYSA-N 0 0 192.189 1.740 50 30 ADEARN CCOC(=O)C#CC(C)(C)C 32299039 167321184 /nfs/dbraw/zinc/32/11/84/167321184.db2.gz CZYRGTVHKKGDCK-UHFFFAOYSA-N 0 0 154.209 1.599 50 30 ADEARN CCOC(=O)C(=O)CCCCC#N 2245458 167321322 /nfs/dbraw/zinc/32/13/22/167321322.db2.gz LYBLESJBIBDORV-UHFFFAOYSA-N 0 0 183.207 1.203 50 30 ADEARN CCOC(=O)C#C[Si](C)(C)C 169743344 167321544 /nfs/dbraw/zinc/32/15/44/167321544.db2.gz QRBKPHYAIRLCLK-UHFFFAOYSA-N 0 0 170.284 1.430 50 30 ADEARN CCOC(=O)C#CC(F)(F)F 2557024 167321905 /nfs/dbraw/zinc/32/19/05/167321905.db2.gz SFDRHPQGYUYYNX-UHFFFAOYSA-N 0 0 166.098 1.115 50 30 in-vitro ADEARN CCOC(=O)C#Cc1ccccc1 391876 167322144 /nfs/dbraw/zinc/32/21/44/167322144.db2.gz ACJOYTKWHPEIHW-UHFFFAOYSA-N 0 0 174.199 1.601 50 30 in-vitro ADEARN CCOC(=O)C(=O)CCCCCC#N 85650746 167322160 /nfs/dbraw/zinc/32/21/60/167322160.db2.gz VXGHEWJJXAKEGQ-UHFFFAOYSA-N 0 0 197.234 1.593 50 30 ADEARN CCOC(=O)C1(C#N)CCCC1 34628217 167323091 /nfs/dbraw/zinc/32/30/91/167323091.db2.gz VPWIERPHIAKPOH-UHFFFAOYSA-N 0 0 167.208 1.633 50 30 in-vitro ADEARN CCOC(=O)C1(C=O)CCCC1 71610354 167323174 /nfs/dbraw/zinc/32/31/74/167323174.db2.gz XAQBQBBBZHHWNA-UHFFFAOYSA-N 0 0 170.208 1.309 50 30 ADEARN CCOC(=O)C1(C#N)CCC1 1711185 167323802 /nfs/dbraw/zinc/32/38/02/167323802.db2.gz VPAQDMAYKQBDLT-UHFFFAOYSA-N 0 0 153.181 1.243 50 30 in-vitro ADEARN CCOC(=O)C1(C#N)CC=CC1 38324889 167324122 /nfs/dbraw/zinc/32/41/22/167324122.db2.gz RDIIJCALQSVZDW-UHFFFAOYSA-N 0 0 165.192 1.409 50 30 in-vitro ADEARN CCOC(=O)C(C)(C)C#N 399047 167324517 /nfs/dbraw/zinc/32/45/17/167324517.db2.gz FYGRPGOHQCPZCV-UHFFFAOYSA-N 0 0 141.170 1.099 50 30 in-vitro ADEARN CCOC(=O)C(C#N)(CC)CC 1716666 167325153 /nfs/dbraw/zinc/32/51/53/167325153.db2.gz MYPRYLUIKAKSET-UHFFFAOYSA-N 0 0 169.224 1.879 50 30 in-vitro ADEARN CCOC(=O)C1CCC(C=O)CC1 34087314 167328062 /nfs/dbraw/zinc/32/80/62/167328062.db2.gz PRZDWMBBAYQZOR-UHFFFAOYSA-N 0 0 184.235 1.555 50 30 ADEARN CCOC(=O)C1CCC(=NO)CC1 35881988 167328629 /nfs/dbraw/zinc/32/86/29/167328629.db2.gz DRENYNCPFOMTKK-UHFFFAOYSA-N 0 0 185.223 1.570 50 30 in-vitro ADEARN CCOC(=O)CCCCCC=O 5650549 167329490 /nfs/dbraw/zinc/32/94/90/167329490.db2.gz SQOMZPCAODNNSO-UHFFFAOYSA-N 0 0 172.224 1.699 50 30 ADEARN CCOC(=O)CCCC#N 14649258 167331077 /nfs/dbraw/zinc/33/10/77/167331077.db2.gz GHXXCVVSJXZBPO-UHFFFAOYSA-N 0 0 141.170 1.243 50 30 in-vitro ADEARN CCOC(=O)C[C@H](C)S 33975163 167336980 /nfs/dbraw/zinc/33/69/80/167336980.db2.gz FPBCNQQYLDBWMH-YFKPBYRVSA-N 0 0 148.227 1.258 50 30 endogenous,in-man ADEARN CCOC(=O)C[C@H]1CCC/C1=N/O 102318506 167337767 /nfs/dbraw/zinc/33/77/67/167337767.db2.gz RWIXTKZVZZNCCU-JAGWFPCYSA-N 0 0 185.223 1.570 50 30 ADEARN CCOC(=O)N1CCC(C#N)CC1 2513929 167338342 /nfs/dbraw/zinc/33/83/42/167338342.db2.gz HAPWNLVBWKCSLT-UHFFFAOYSA-N 0 0 182.223 1.378 50 30 in-vitro ADEARN CCOC(=O)Cc1ncccc1C#N 71624024 167339394 /nfs/dbraw/zinc/33/93/94/167339394.db2.gz TXCFZDPPFKCWNV-UHFFFAOYSA-N 0 0 190.202 1.059 50 30 in-vitro ADEARN CCOC(=O)N1C=C(C(C)=O)CCC1 39947602 167339748 /nfs/dbraw/zinc/33/97/48/167339748.db2.gz WOFYHISLXQXNEX-UHFFFAOYSA-N 0 0 197.234 1.712 50 30 in-vitro ADEARN CCOC(=O)[C@@H](C#N)c1ccccc1 160666 167344038 /nfs/dbraw/zinc/34/40/38/167344038.db2.gz SXIRJEDGTAKGKU-JTQLQIEISA-N 0 0 189.214 1.857 50 30 in-vitro ADEARN CCOC(=O)[C@@H](C#N)c1ccccn1 300016 167344268 /nfs/dbraw/zinc/34/42/68/167344268.db2.gz LWZBDTQYCJMNPJ-QMMMGPOBSA-N 0 0 190.202 1.252 50 30 in-vitro ADEARN CCOC(=O)[C@@H](C)CCC#N 75542083 167344561 /nfs/dbraw/zinc/34/45/61/167344561.db2.gz AHCAWPWXVWWKOH-ZETCQYMHSA-N 0 0 155.197 1.489 50 30 in-vitro ADEARN CCOC(=O)[C@@H](C#N)[C@@H](C)CC 1723601 167344732 /nfs/dbraw/zinc/34/47/32/167344732.db2.gz INPSAVANRKDAJY-YUMQZZPRSA-N 0 0 169.224 1.735 50 30 in-vitro ADEARN CCOC(=O)[C@@H](C#N)CC 5599206 167344886 /nfs/dbraw/zinc/34/48/86/167344886.db2.gz FCISHUHNFYJJDU-ZCFIWIBFSA-N 0 0 141.170 1.099 50 30 in-vitro ADEARN CCOC(=O)[C@@H](C#N)C(C)C 2036426 167344901 /nfs/dbraw/zinc/34/49/01/167344901.db2.gz UYXJMUDYWSXOTJ-ZETCQYMHSA-N 0 0 155.197 1.345 50 30 in-vitro ADEARN CCOC(=O)C(C#N)=C(O)C1CCC1 101368210 167345258 /nfs/dbraw/zinc/34/52/58/167345258.db2.gz XPVJMAQDMRKEBG-QMMMGPOBSA-N 0 0 195.218 1.058 50 30 ADEARN CCOC(=O)[C@@H](C#N)[C@H](C)CC 1723600 167345747 /nfs/dbraw/zinc/34/57/47/167345747.db2.gz INPSAVANRKDAJY-SFYZADRCSA-N 0 0 169.224 1.735 50 30 in-vitro ADEARN CCOC(=O)[C@@H](CCC#N)C(C)=O 7715432 167348842 /nfs/dbraw/zinc/34/88/42/167348842.db2.gz JFQTXHMZBZRXET-QMMMGPOBSA-N 0 0 183.207 1.058 50 30 in-vitro ADEARN CCOC(=O)[C@@H](C=O)C(C)C 75543565 167349178 /nfs/dbraw/zinc/34/91/78/167349178.db2.gz XHTRNTBSWKGZOE-ZETCQYMHSA-N 0 0 158.197 1.021 50 30 ADEARN CCOC(=O)[C@@H]1CCC[C@@H](C=O)C1 2162293 167350290 /nfs/dbraw/zinc/35/02/90/167350290.db2.gz IDXVHCVIZRQSRA-RKDXNWHRSA-N 0 0 184.235 1.555 50 30 in-vitro ADEARN CCOC(=O)C1=C(O)C=CC[C@@H]1C 3199669 167350896 /nfs/dbraw/zinc/35/08/96/167350896.db2.gz CFQIYLYEYJYZEO-CBAPKCEASA-N 0 0 182.219 1.331 50 30 in-vitro ADEARN CCOC(=O)[C@@H](S)CC 39416100 167351072 /nfs/dbraw/zinc/35/10/72/167351072.db2.gz PVWKSDFVGFGMKY-YFKPBYRVSA-N 0 0 148.227 1.258 50 30 in-vitro ADEARN CCOC(=O)[C@@H]1CCC(=O)C=C1C 4521683 167351484 /nfs/dbraw/zinc/35/14/84/167351484.db2.gz VLTANIMRIRCCOQ-SECBINFHSA-N 0 0 182.219 1.475 50 30 in-vitro ADEARN CCOC(=O)[C@@H]1CC(=O)C=C1C 96034535 167351735 /nfs/dbraw/zinc/35/17/35/167351735.db2.gz FIOFMYNFIRAGTI-MRVPVSSYSA-N 0 0 168.192 1.085 50 30 in-vitro ADEARN CCOC(=O)C1=C(O)C=CC[C@H]1C 4531696 167351885 /nfs/dbraw/zinc/35/18/85/167351885.db2.gz CFQIYLYEYJYZEO-APPZFPTMSA-N 0 0 182.219 1.331 50 30 in-vitro ADEARN CCOC(=O)[C@@H]1C(C)=CC(=O)C[C@@H]1C 393593 167352212 /nfs/dbraw/zinc/35/22/12/167352212.db2.gz FMQHLVMBLLFWPK-WCBMZHEXSA-N 0 0 196.246 1.721 50 30 ADEARN CCOC(=O)[C@@H]1C(=O)CC(=O)C[C@H]1C 409308 167352333 /nfs/dbraw/zinc/35/23/33/167352333.db2.gz GABAYOQGPJPKDK-MUWHJKNJSA-N 0 0 198.218 1.217 50 30 ADEARN CCOC(=O)[C@@H]1C(C)=CC(=O)C[C@H]1C 4416599 167352396 /nfs/dbraw/zinc/35/23/96/167352396.db2.gz FMQHLVMBLLFWPK-PSASIEDQSA-N 0 0 196.246 1.721 50 30 ADEARN CCOC(=O)[C@@H]1CCC[C@H](C=O)C1 2162296 167352438 /nfs/dbraw/zinc/35/24/38/167352438.db2.gz IDXVHCVIZRQSRA-DTWKUNHWSA-N 0 0 184.235 1.555 50 30 in-vitro ADEARN CCOC(=O)[C@@H]1C(=O)CC(=O)C[C@@H]1C 409306 167352673 /nfs/dbraw/zinc/35/26/73/167352673.db2.gz GABAYOQGPJPKDK-RCOVLWMOSA-N 0 0 198.218 1.217 50 30 ADEARN CCOC(=O)[C@@H]1[C@@H](C=O)C1(C)C 39168368 167353478 /nfs/dbraw/zinc/35/34/78/167353478.db2.gz ZFZXRNVTYVRULM-RQJHMYQMSA-N 0 0 170.208 1.021 50 30 in-vitro ADEARN CCOC(=O)[C@@H]1O[C@@]1(C)CC(C)C 5857761 167353778 /nfs/dbraw/zinc/35/37/78/167353778.db2.gz PUIUZWMTQGBAIE-WPRPVWTQSA-N 0 0 186.251 1.753 50 30 ADEARN CCOC(=O)[C@@H]1C[C@@H]1CC#N 39087779 167353935 /nfs/dbraw/zinc/35/39/35/167353935.db2.gz MANVJJFBBHUGPY-NKWVEPMBSA-N 0 0 153.181 1.099 50 30 ADEARN CCOC(=O)[C@@H]1O[C@]1(C)CC(C)C 5857715 167353941 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LJAHNXHWRYCELC-UHFFFAOYSA-N 0 0 150.181 1.778 50 30 ADEARN CCOC=C(C(C)=O)C(C)=O 1678757 167383466 /nfs/dbraw/zinc/38/34/66/167383466.db2.gz ITTXGKOHFZJUEX-UHFFFAOYSA-N 0 0 156.181 1.085 50 30 in-vitro ADEARN CCOC1CCC(C=O)CC1 39062884 167383473 /nfs/dbraw/zinc/38/34/73/167383473.db2.gz WZPQILSKYKEZHB-UHFFFAOYSA-N 0 0 156.225 1.781 50 30 in-vitro ADEARN CCOCCCC#N 19433694 167386248 /nfs/dbraw/zinc/38/62/48/167386248.db2.gz CXSLXZVJPQQUAY-UHFFFAOYSA-N 0 0 113.160 1.327 50 30 in-vitro ADEARN CCOCCOc1cccc(C#N)c1 34651678 167393844 /nfs/dbraw/zinc/39/38/44/167393844.db2.gz UEJHTAJAQBBIFS-UHFFFAOYSA-N 0 0 191.230 1.974 50 30 ADEARN CCOCCOc1ccccc1C#N 20077410 167395142 /nfs/dbraw/zinc/39/51/42/167395142.db2.gz CZMJTWQFKMGJQJ-UHFFFAOYSA-N 0 0 191.230 1.974 50 30 ADEARN CCOP(=O)(C[C@H]1CO1)OCC 2168379 167399217 /nfs/dbraw/zinc/39/92/17/167399217.db2.gz FUKXIMRHLZJUCG-SSDOTTSWSA-N 0 0 194.167 1.651 50 30 in-vitro ADEARN CCOP(=O)(CC=O)OCC 1590430 167399496 /nfs/dbraw/zinc/39/94/96/167399496.db2.gz ZZWQVTBJLLXLPJ-UHFFFAOYSA-N 0 0 180.140 1.451 50 30 ADEARN CCOP(=O)(C[C@@H]1CO1)OCC 1719380 167399859 /nfs/dbraw/zinc/39/98/59/167399859.db2.gz FUKXIMRHLZJUCG-ZETCQYMHSA-N 0 0 194.167 1.651 50 30 in-vitro ADEARN CCOP(=O)(CCC=O)OCC 26828547 167399874 /nfs/dbraw/zinc/39/98/74/167399874.db2.gz FUBLLKKWKHVTTK-UHFFFAOYSA-N 0 0 194.167 1.842 50 30 in-vitro ADEARN CCO[C@@H](C)O[C@@H](C#N)CC 3132427 167402405 /nfs/dbraw/zinc/40/24/05/167402405.db2.gz ZTRNLMFWGZGTCI-HTQZYQBOSA-N 0 0 157.213 1.688 50 30 ADEARN CCO[C@H](C#N)CC 39395016 167404255 /nfs/dbraw/zinc/40/42/55/167404255.db2.gz GHMJXRLUKUMGSQ-LURJTMIESA-N 0 0 113.160 1.325 50 30 ADEARN CCOc1c(C#N)cccc1OC 11797969 167408891 /nfs/dbraw/zinc/40/88/91/167408891.db2.gz KQWOMRZXIXAASI-UHFFFAOYSA-N 0 0 177.203 1.966 50 30 ADEARN CCOc1ccc(/C(N)=N/O)cc1 16082808 167413217 /nfs/dbraw/zinc/41/32/17/167413217.db2.gz ABFQINNISSWOAX-UHFFFAOYSA-N 0 0 180.207 1.180 50 30 ADEARN CCOc1ccc(/C=N/O)cc1 11958547 167414726 /nfs/dbraw/zinc/41/47/26/167414726.db2.gz RVWVABYZHRUUEC-JXMROGBWSA-N 0 0 165.192 1.893 50 30 in-vitro ADEARN CCOc1ccc(OC[C@@H]2CO2)cc1 4200166 167419139 /nfs/dbraw/zinc/41/91/39/167419139.db2.gz RXBYVUJCNJKSEO-LLVKDONJSA-N 0 0 194.230 1.863 50 30 in-vitro ADEARN CCOc1cccc(C#N)c1 409266 167421782 /nfs/dbraw/zinc/42/17/82/167421782.db2.gz PFNAUBYHTWDKBO-UHFFFAOYSA-N 0 0 147.177 1.957 50 30 in-vitro ADEARN CCOc1ncnc2ccc(C#N)cc12 306145294 167429096 /nfs/dbraw/zinc/42/90/96/167429096.db2.gz ARBIUFZVGJEHHC-UHFFFAOYSA-N 0 0 199.213 1.900 50 30 in-vitro ADEARN CCP(=O)(CC)CC#N 22017625 167430196 /nfs/dbraw/zinc/43/01/96/167430196.db2.gz LBBBOPDONYALJU-UHFFFAOYSA-N 0 0 145.142 1.913 50 30 ADEARN CCS(=O)(=O)c1ccc(C#N)cc1 39320945 167434346 /nfs/dbraw/zinc/43/43/46/167434346.db2.gz AGEMDQAWPNGQLE-UHFFFAOYSA-N 0 0 195.243 1.352 50 30 in-vitro ADEARN CC[C@@H](/C(N)=N/O)c1ccccc1 38614177 167440112 /nfs/dbraw/zinc/44/01/12/167440112.db2.gz LBNGVSCNLKMRNM-SECBINFHSA-N 0 0 178.235 1.927 50 30 in-vitro ADEARN CC[C@@H](C#N)C(C)=O 34295109 167442155 /nfs/dbraw/zinc/44/21/55/167442155.db2.gz BNOSMUJYKYEPSR-LURJTMIESA-N 0 0 111.144 1.125 50 30 in-vitro ADEARN CC[C@@H](C=O)C(C)C 2164697 167500231 /nfs/dbraw/zinc/50/02/31/167500231.db2.gz SHGPBDQRELYPLO-ZETCQYMHSA-N 0 0 114.188 1.868 50 30 in-vitro ADEARN CC[C@@H](O)C#Cc1ccccc1 2390324 167533305 /nfs/dbraw/zinc/53/33/05/167533305.db2.gz QWCMSASONHVIHV-LLVKDONJSA-N 0 0 160.216 1.809 50 30 ADEARN CC[C@@H](S)[C@H](C)CO 14589117 167541549 /nfs/dbraw/zinc/54/15/49/167541549.db2.gz HABNNYNSJFKZFE-PHDIDXHHSA-N 0 0 134.244 1.323 50 30 endogenous,in-man ADEARN CC[C@@H]1/C(=N/N)CC[C@H]1C 43762284 167542077 /nfs/dbraw/zinc/54/20/77/167542077.db2.gz DBMDHJSIHZPDHX-ZZGISZNQSA-N 0 0 140.230 1.757 50 30 ADEARN CC[C@@H]1C[C@H](C=O)CCO1 45793391 167567062 /nfs/dbraw/zinc/56/70/62/167567062.db2.gz DQXINEAFJDSPDD-HTQZYQBOSA-N 0 0 142.198 1.391 50 30 ADEARN CC[C@H](C#N)NC(=O)OC(C)(C)C 39094380 167586912 /nfs/dbraw/zinc/58/69/12/167586912.db2.gz DJRSLDLTFGBKDH-SSDOTTSWSA-N 0 0 184.239 1.813 50 30 in-vitro ADEARN CC[C@H](C)C=O 901303 167595970 /nfs/dbraw/zinc/59/59/70/167595970.db2.gz BYGQBDHUGHBGMD-YFKPBYRVSA-N 0 0 86.134 1.231 50 30 endogenous,in-man ADEARN CC[C@H](C=O)CCC(=O)OC 34540121 167635533 /nfs/dbraw/zinc/63/55/33/167635533.db2.gz DHDSIIHECXDOOG-ZETCQYMHSA-N 0 0 158.197 1.165 50 30 in-vitro ADEARN CC[C@H](O)C#Cc1ccccc1 12418402 167665806 /nfs/dbraw/zinc/66/58/06/167665806.db2.gz QWCMSASONHVIHV-NSHDSACASA-N 0 0 160.216 1.809 50 30 ADEARN CC[C@H]1/C(=N/N)CC[C@H]1C 43762283 167672858 /nfs/dbraw/zinc/67/28/58/167672858.db2.gz DBMDHJSIHZPDHX-HWMSRQOBSA-N 0 0 140.230 1.757 50 30 ADEARN CC[C@H](S)CS 5298876 167673386 /nfs/dbraw/zinc/67/33/86/167673386.db2.gz LFTMJBWNOFFSRW-BYPYZUCNSA-N 0 0 122.258 1.625 50 30 endogenous,in-man ADEARN CC[C@H]1/C(=N/N)CC[C@@H]1C 43762285 167673922 /nfs/dbraw/zinc/67/39/22/167673922.db2.gz DBMDHJSIHZPDHX-IZHMMVMJSA-N 0 0 140.230 1.757 50 30 ADEARN CC[C@H]1CC(=O)C=C(C)[C@H]1C(=O)OC 492843 167674717 /nfs/dbraw/zinc/67/47/17/167674717.db2.gz UHDYUNQYIXKWGE-WCBMZHEXSA-N 0 0 196.246 1.721 50 30 ADEARN CC[C@H]1CCCCN1CC#N 19852149 167676924 /nfs/dbraw/zinc/67/69/24/167676924.db2.gz RXHHVICXMRATAH-VIFPVBQESA-N 0 0 152.241 1.774 50 30 in-vitro ADEARN CC[C@H]1CC(=O)C=C(C)[C@@H]1C(=O)OC 4729159 167677044 /nfs/dbraw/zinc/67/70/44/167677044.db2.gz UHDYUNQYIXKWGE-WPRPVWTQSA-N 0 0 196.246 1.721 50 30 ADEARN CC[C@](C)(C#N)OC 85090951 167701975 /nfs/dbraw/zinc/70/19/75/167701975.db2.gz NLLQZBUBGKURMJ-ZCFIWIBFSA-N 0 0 113.160 1.325 50 30 in-vitro ADEARN CC[C@](C#N)(C(N)=O)c1ccccc1 262709 167703817 /nfs/dbraw/zinc/70/38/17/167703817.db2.gz QKSRTQXCXWMMLG-LLVKDONJSA-N 0 0 188.230 1.343 50 30 in-vitro ADEARN CC[C@](C)(O)C#C[C@@](C)(O)CC 1587778 167704768 /nfs/dbraw/zinc/70/47/68/167704768.db2.gz NUYADIDKTLPDGG-UWVGGRQHSA-N 0 0 170.252 1.312 50 30 ADEARN CC[C@](C)(O)C#CC#C[C@](C)(O)CC 12402990 167705005 /nfs/dbraw/zinc/70/50/05/167705005.db2.gz GLWDRGVPXZBLDS-TXEJJXNPSA-N 0 0 194.274 1.315 50 30 in-vitro ADEARN CCc1c(C)nn(CC=O)c1C 34926085 167720424 /nfs/dbraw/zinc/72/04/24/167720424.db2.gz QKMAVJQFINUQLS-UHFFFAOYSA-N 0 0 166.224 1.261 50 30 ADEARN CCc1ccnc(C#N)c1 34304644 167754327 /nfs/dbraw/zinc/75/43/27/167754327.db2.gz WSIWRNNXMDBVGX-UHFFFAOYSA-N 0 0 132.166 1.516 50 30 in-vitro ADEARN CCc1[nH]c(=S)[nH]c(=O)c1C#N 7996755 167764522 /nfs/dbraw/zinc/76/45/22/167764522.db2.gz HISFLXZFRLWAGH-UHFFFAOYSA-N 0 0 181.220 1.279 50 30 ADEARN CCn1c(C)cc(C)c(C#N)c1=O 1423936 167795444 /nfs/dbraw/zinc/79/54/44/167795444.db2.gz PZDDLFYODDQVRM-UHFFFAOYSA-N 0 0 176.219 1.357 50 30 in-vitro ADEARN CCn1cc(C(=O)/C=C/N(C)C)cn1 16051366 167798131 /nfs/dbraw/zinc/79/81/31/167798131.db2.gz GHLDTSBRZPTUIQ-AATRIKPKSA-N 0 0 193.250 1.161 50 30 ADEARN CCn1ccc(C(=O)/C=C/N(C)C)n1 12394866 167802201 /nfs/dbraw/zinc/80/22/01/167802201.db2.gz MHBRQJBUPBSCEI-VOTSOKGWSA-N 0 0 193.250 1.161 50 30 ADEARN CCn1ncc(/C(C)=N/O)c1C 4291336 167810109 /nfs/dbraw/zinc/81/01/09/167810109.db2.gz YZFRGZKVYQWTDW-UXBLZVDNSA-N 0 0 167.212 1.410 50 30 ADEARN CN(C(=O)CC#N)c1ccccc1 19502984 167812495 /nfs/dbraw/zinc/81/24/95/167812495.db2.gz TYNMTKVSZGKSFB-UHFFFAOYSA-N 0 0 174.203 1.563 50 30 ADEARN CN(C)/C=C\C(=O)c1cccnc1 100019045 167818372 /nfs/dbraw/zinc/81/83/72/167818372.db2.gz MZLRFUCMBQWLNV-ALCCZGGFSA-N 0 0 176.219 1.340 50 30 ADEARN CN(C)/C=C/C(=O)c1ccco1 142361 167818625 /nfs/dbraw/zinc/81/86/25/167818625.db2.gz FZMFPCLBMUFJGR-AATRIKPKSA-N 0 0 165.192 1.538 50 30 ADEARN CN(C)/C=C/C(=O)C(F)(F)F 2568893 167818719 /nfs/dbraw/zinc/81/87/19/167818719.db2.gz OPFMBYIQGSJDOB-ONEGZZNKSA-N 0 0 167.130 1.193 50 30 in-vitro ADEARN CN(C)/C=C1/Cc2ccccc2C1=O 31343279 167819450 /nfs/dbraw/zinc/81/94/50/167819450.db2.gz PTVLHYNESKGNCV-NTMALXAHSA-N 0 0 187.242 1.871 50 30 ADEARN CN(C)/C=C1/Nc2ccccc2C1=O 12341248 167819693 /nfs/dbraw/zinc/81/96/93/167819693.db2.gz JBUIWRKRAAXHNB-JXMROGBWSA-N 0 0 188.230 1.698 50 30 biogenic ADEARN CN(C)/C=C1\CCCCC1=O 20215473 167819769 /nfs/dbraw/zinc/81/97/69/167819769.db2.gz UQRGFCOZZZCUDG-BQYQJAHWSA-N 0 0 153.225 1.575 50 30 ADEARN CN(C)/C=N/C(=O)c1ccco1 95221274 167819786 /nfs/dbraw/zinc/81/97/86/167819786.db2.gz XHCUSZQFJWHAPU-RMKNXTFCSA-N 0 0 166.180 1.010 50 30 ADEARN CN(C)/C=C/C(=O)c1nccs1 142620 167820349 /nfs/dbraw/zinc/82/03/49/167820349.db2.gz GZSQWEHWKBBIEM-HWKANZROSA-N 0 0 182.248 1.401 50 30 in-vitro ADEARN CN(C)/C=C1/Cn2cccc2C1=O 11565443 167820411 /nfs/dbraw/zinc/82/04/11/167820411.db2.gz UINZBNFZRXZRGX-VURMDHGXSA-N 0 0 176.219 1.130 50 30 ADEARN CN(C)/C=N/C(=S)c1ccccc1 100010717 167820502 /nfs/dbraw/zinc/82/05/02/167820502.db2.gz YGFQVWXZMGZRJC-DHZHZOJOSA-N 0 0 192.287 1.952 50 30 ADEARN CN(C)C(=O)Cc1ccc(C#N)cc1 70153126 167822126 /nfs/dbraw/zinc/82/21/26/167822126.db2.gz CBXDSEDTUAKAKD-UHFFFAOYSA-N 0 0 188.230 1.189 50 30 ADEARN CN(C)C(=S)SCC#N 2140890 167827952 /nfs/dbraw/zinc/82/79/52/167827952.db2.gz LVCZXSPJNILIPO-UHFFFAOYSA-N 0 0 160.267 1.090 50 30 in-vitro ADEARN CN(C)[C@H](C#N)c1ccco1 19619931 167852431 /nfs/dbraw/zinc/85/24/31/167852431.db2.gz BEWJBWOTPJWGOX-SSDOTTSWSA-N 0 0 150.181 1.406 50 30 ADEARN CN(C)c1ccnc(C#N)c1 61814878 167859020 /nfs/dbraw/zinc/85/90/20/167859020.db2.gz OMCWCBBAKMLCIV-UHFFFAOYSA-N 0 0 147.181 1.019 50 30 ADEARN CN(CC#N)Cc1ccccc1 19518855 167863580 /nfs/dbraw/zinc/86/35/80/167863580.db2.gz KUSXDIGALTYDLG-UHFFFAOYSA-N 0 0 160.220 1.642 50 30 in-vitro ADEARN CN(CC=O)C(=O)OC(C)(C)C 12359795 167870416 /nfs/dbraw/zinc/87/04/16/167870416.db2.gz MSWTVSDFEYSRMQ-UHFFFAOYSA-N 0 0 173.212 1.052 50 30 ADEARN CN(CCC#N)C(=O)c1ccccc1 19833667 167872771 /nfs/dbraw/zinc/87/27/71/167872771.db2.gz QXPKZNLNDCZYPI-UHFFFAOYSA-N 0 0 188.230 1.672 50 30 ADEARN CN(C[C@H]1CO1)C(=O)OC(C)(C)C 34628288 167886492 /nfs/dbraw/zinc/88/64/92/167886492.db2.gz AVKOEXHSNVCYRF-ZETCQYMHSA-N 0 0 187.239 1.252 50 30 in-vitro ADEARN CN(N=O)c1ccccc1C#N 32181633 167890983 /nfs/dbraw/zinc/89/09/83/167890983.db2.gz WAOBBRGOPVKNSQ-UHFFFAOYSA-N 0 0 161.164 1.676 50 30 ADEARN CN/N=C/c1ccc([N+](=O)[O-])cc1 1731558 167894198 /nfs/dbraw/zinc/89/41/98/167894198.db2.gz OKMMMYIFTDKONT-UXBLZVDNSA-N 0 0 179.179 1.148 50 30 ADEARN CN1[C@@](C)(C#N)CC[C@]1(C)C#N 44154519 167947461 /nfs/dbraw/zinc/94/74/61/167947461.db2.gz MYAVRFFCQUOBPG-RKDXNWHRSA-N 0 0 163.224 1.277 50 30 ADEARN CNN=Cc1c(F)cc(F)cc1F 242495711 168025256 /nfs/dbraw/zinc/02/52/56/168025256.db2.gz GNHNBAKYBWJJNF-UHFFFAOYSA-N 0 0 188.152 1.657 50 30 ADEARN CN[C@@H](C#N)c1ccc(OC)cc1 20173421 168027584 /nfs/dbraw/zinc/02/75/84/168027584.db2.gz IRDYATXCQRCAGX-JTQLQIEISA-N 0 0 176.219 1.479 50 30 ADEARN CN[C@@H](C#N)c1ccc(O)cc1 20378813 168027633 /nfs/dbraw/zinc/02/76/33/168027633.db2.gz ATJMONHNSBVSOD-VIFPVBQESA-N 0 0 162.192 1.176 50 30 in-vitro ADEARN CN[C@@H](C#N)c1ccc(C)cc1 19987941 168027759 /nfs/dbraw/zinc/02/77/59/168027759.db2.gz LNZRZCQWIDFKRO-JTQLQIEISA-N 0 0 160.220 1.779 50 30 ADEARN CN[C@@H](C#N)c1ccco1 19984408 168028377 /nfs/dbraw/zinc/02/83/77/168028377.db2.gz ARUNZPMWTFUJRU-LURJTMIESA-N 0 0 136.154 1.064 50 30 in-vitro ADEARN CN[C@@H](C#N)c1ccccc1 19986646 168029182 /nfs/dbraw/zinc/02/91/82/168029182.db2.gz DBCQXQGNNZDYMQ-VIFPVBQESA-N 0 0 146.193 1.471 50 30 in-vitro ADEARN CN[C@@]1(C#N)CCC[C@H](C)C1 26515451 168044499 /nfs/dbraw/zinc/04/44/99/168044499.db2.gz HPNGIDYZJBTBLJ-IUCAKERBSA-N 0 0 152.241 1.678 50 30 in-vitro ADEARN CN[C@@]1(C#N)CCC[C@@H](C)C1 26515448 168044547 /nfs/dbraw/zinc/04/45/47/168044547.db2.gz HPNGIDYZJBTBLJ-BDAKNGLRSA-N 0 0 152.241 1.678 50 30 in-vitro ADEARN CN[C@H](C#N)c1ccc(O)cc1 20378816 168046832 /nfs/dbraw/zinc/04/68/32/168046832.db2.gz ATJMONHNSBVSOD-SECBINFHSA-N 0 0 162.192 1.176 50 30 in-vitro ADEARN CN[C@H](C#N)c1ccco1 19984412 168046985 /nfs/dbraw/zinc/04/69/85/168046985.db2.gz ARUNZPMWTFUJRU-ZCFIWIBFSA-N 0 0 136.154 1.064 50 30 in-vitro ADEARN CN[C@H](C#N)c1ccc(C)cc1 19987945 168046993 /nfs/dbraw/zinc/04/69/93/168046993.db2.gz LNZRZCQWIDFKRO-SNVBAGLBSA-N 0 0 160.220 1.779 50 30 ADEARN CN[C@H](C#N)c1ccccc1 19986650 168047048 /nfs/dbraw/zinc/04/70/48/168047048.db2.gz DBCQXQGNNZDYMQ-SECBINFHSA-N 0 0 146.193 1.471 50 30 in-vitro ADEARN CN[C@H](C#N)c1ccc(OC)cc1 20173423 168047052 /nfs/dbraw/zinc/04/70/52/168047052.db2.gz IRDYATXCQRCAGX-SNVBAGLBSA-N 0 0 176.219 1.479 50 30 ADEARN CN[C@]1(C#N)CCC[C@H](C)C1 26515453 168060447 /nfs/dbraw/zinc/06/04/47/168060447.db2.gz HPNGIDYZJBTBLJ-DTWKUNHWSA-N 0 0 152.241 1.678 50 30 in-vitro ADEARN CN[C@]1(C#N)CCC[C@@H](C)C1 26515449 168060684 /nfs/dbraw/zinc/06/06/84/168060684.db2.gz HPNGIDYZJBTBLJ-RKDXNWHRSA-N 0 0 152.241 1.678 50 30 in-vitro ADEARN CNc1cc(C#N)ccc1O 95713761 168063406 /nfs/dbraw/zinc/06/34/06/168063406.db2.gz JLKLTKBEUJXBSW-UHFFFAOYSA-N 0 0 148.165 1.306 50 30 ADEARN CNc1cc(C#N)c(C#N)cc1N 4707980 168063453 /nfs/dbraw/zinc/06/34/53/168063453.db2.gz CZVGAKGSDVLXJW-UHFFFAOYSA-N 0 0 172.191 1.054 50 30 ADEARN CNc1cc(C#N)ccc1N 34599015 168063992 /nfs/dbraw/zinc/06/39/92/168063992.db2.gz NRISBPKZFFXEHJ-UHFFFAOYSA-N 0 0 147.181 1.182 50 30 ADEARN CNc1cccc(F)c1C#N 35134930 168066525 /nfs/dbraw/zinc/06/65/25/168066525.db2.gz HORADRWTTKWYNT-UHFFFAOYSA-N 0 0 150.156 1.739 50 30 in-vitro ADEARN CNc1cccc(C#N)c1 20051404 168067450 /nfs/dbraw/zinc/06/74/50/168067450.db2.gz XLZUKBAAILMFSU-UHFFFAOYSA-N 0 0 132.166 1.600 50 30 ADEARN CNc1ccc([N+](=O)[O-])cc1C#N 8703006 168067728 /nfs/dbraw/zinc/06/77/28/168067728.db2.gz WSFLKAUDLAPTQW-UHFFFAOYSA-N 0 0 177.163 1.508 50 30 in-vitro ADEARN CNc1ccccc1C#N 1606001 168068245 /nfs/dbraw/zinc/06/82/45/168068245.db2.gz SHIBMGQAICRHTE-UHFFFAOYSA-N 0 0 132.166 1.600 50 30 in-vitro ADEARN CNc1cccc(OC)c1C#N 34568296 168068665 /nfs/dbraw/zinc/06/86/65/168068665.db2.gz WSUNTAGFYWVNHL-UHFFFAOYSA-N 0 0 162.192 1.609 50 30 in-vitro ADEARN CNc1nc(C)c(C#N)cc1C(C)=O 12408763 168070433 /nfs/dbraw/zinc/07/04/33/168070433.db2.gz PSPWJGWIAOCAQI-UHFFFAOYSA-N 0 0 189.218 1.506 50 30 ADEARN CNc1nc(C)cc(C)c1C#N 32627626 168070571 /nfs/dbraw/zinc/07/05/71/168070571.db2.gz QCHLKHPBQSTJKM-UHFFFAOYSA-N 0 0 161.208 1.612 50 30 in-vitro ADEARN CNc1nc(C)c(C(C)=O)cc1C#N 20218916 168070646 /nfs/dbraw/zinc/07/06/46/168070646.db2.gz CHYVQFKBKDSBRF-UHFFFAOYSA-N 0 0 189.218 1.506 50 30 ADEARN CNc1nc(C)cc(COC)c1C#N 19142974 168070967 /nfs/dbraw/zinc/07/09/67/168070967.db2.gz VQBNCNVYQDXCCS-UHFFFAOYSA-N 0 0 191.234 1.450 50 30 ADEARN CNc1ncc(Cl)cc1C#N 83119870 168071477 /nfs/dbraw/zinc/07/14/77/168071477.db2.gz QIPSBYHIYLTFRC-UHFFFAOYSA-N 0 0 167.599 1.648 50 30 ADEARN CNc1nnc(SCC#N)s1 58160321 168073164 /nfs/dbraw/zinc/07/31/64/168073164.db2.gz FRKQVMQPDLINRL-UHFFFAOYSA-N 0 0 186.265 1.195 50 30 ADEARN CNc1snc(C)c1C#N 4218718 168073564 /nfs/dbraw/zinc/07/35/64/168073564.db2.gz GDPJRPDAKMCDSG-UHFFFAOYSA-N 0 0 153.210 1.365 50 30 in-vitro ADEARN CNc1sccc1C#N 4038155 168073585 /nfs/dbraw/zinc/07/35/85/168073585.db2.gz RHVICQMLIPCSMM-UHFFFAOYSA-N 0 0 138.195 1.661 50 30 in-vitro ADEARN CNc1oc(-c2ccco2)nc1C#N 544462 168073715 /nfs/dbraw/zinc/07/37/15/168073715.db2.gz SQVGKQSHJFMSQP-UHFFFAOYSA-N 0 0 189.174 1.848 50 30 ADEARN CO/C(C)=N/C1CC1 43761982 168073820 /nfs/dbraw/zinc/07/38/20/168073820.db2.gz IIZHVROPBPBYNK-FNORWQNLSA-N 0 0 113.160 1.214 50 30 ADEARN CO/C(C)=C\C(=O)C(F)(F)F 4801703 168074378 /nfs/dbraw/zinc/07/43/78/168074378.db2.gz XJNIYNVIHHABIV-ARJAWSKDSA-N 0 0 168.114 1.668 50 30 ADEARN CO/C(C)=C\C(C)=O 3592416 168074406 /nfs/dbraw/zinc/07/44/06/168074406.db2.gz CDWAKLKSWYVUSL-XQRVVYSFSA-N 0 0 114.144 1.126 50 30 ADEARN CO/C(C)=C/C(=O)C(F)(F)F 100074695 168074482 /nfs/dbraw/zinc/07/44/82/168074482.db2.gz XJNIYNVIHHABIV-ONEGZZNKSA-N 0 0 168.114 1.668 50 30 ADEARN CO/N=C/[C@@H](C(C)=O)c1ccccc1 5283735 168074682 /nfs/dbraw/zinc/07/46/82/168074682.db2.gz QSIIFEXFAJDWMQ-SERMCNLOSA-N 0 0 191.230 1.991 50 30 ADEARN CO/N=C/[C@H](C(C)=O)c1ccccc1 5283712 168074701 /nfs/dbraw/zinc/07/47/01/168074701.db2.gz QSIIFEXFAJDWMQ-OYGDSYQHSA-N 0 0 191.230 1.991 50 30 ADEARN CO/N=C1/CCCc2[nH]c(=O)ccc21 4114890 168074731 /nfs/dbraw/zinc/07/47/31/168074731.db2.gz BJQUMZQJMQHMPZ-XFXZXTDPSA-N 0 0 192.218 1.062 50 30 ADEARN CO/N=C1/CC(C)(C)Cc2nonc21 5191034 168074832 /nfs/dbraw/zinc/07/48/32/168074832.db2.gz UXCILXRWEOJICP-POHAHGRESA-N 0 0 195.222 1.393 50 30 ADEARN CO/N=C1\CCCc2[nH]c(=O)ccc21 134530 168074898 /nfs/dbraw/zinc/07/48/98/168074898.db2.gz BJQUMZQJMQHMPZ-FMIVXFBMSA-N 0 0 192.218 1.062 50 30 ADEARN CO/N=C(\C)c1cccc([N+](=O)[O-])c1 38761622 168074922 /nfs/dbraw/zinc/07/49/22/168074922.db2.gz POQRLGFLWILFNI-JXMROGBWSA-N 0 0 194.190 1.965 50 30 in-vitro ADEARN CO/N=C\c1cccc2c1OCO2 217048639 168074924 /nfs/dbraw/zinc/07/49/24/168074924.db2.gz FKXVNULOVRABQM-YHYXMXQVSA-N 0 0 179.175 1.396 50 30 ADEARN CO/N=C\c1ccc(NC(C)=O)cc1 25724136 168074962 /nfs/dbraw/zinc/07/49/62/168074962.db2.gz VJNYDHXANJWDAM-XFFZJAGNSA-N 0 0 192.218 1.625 50 30 ADEARN CO/N=C/c1ccsc1 97756643 168074976 /nfs/dbraw/zinc/07/49/76/168074976.db2.gz MQLLPMSEKYHNGZ-QPJJXVBHSA-N 0 0 141.195 1.728 50 30 in-vitro ADEARN CO/N=C/c1ccc2c(c1)OCO2 3095535 168074978 /nfs/dbraw/zinc/07/49/78/168074978.db2.gz ABHAGWDDCROTGV-BJMVGYQFSA-N 0 0 179.175 1.396 50 30 ADEARN CO/N=C/CC(=O)c1ccccc1O 4001872 168075136 /nfs/dbraw/zinc/07/51/36/168075136.db2.gz WECOMRHQOFQGJI-YRNVUSSQSA-N 0 0 193.202 1.597 50 30 ADEARN CON=C1CC(=O)c2ccccc21 101116546 168075366 /nfs/dbraw/zinc/07/53/66/168075366.db2.gz LHWKCOYWFYXBAK-PKNBQFBNSA-N 0 0 175.187 1.950 50 30 ADEARN CO/N=C1\C(=O)N(C)c2ccccc21 86530 168075593 /nfs/dbraw/zinc/07/55/93/168075593.db2.gz NDWGKGQZFFFRIM-LUAWRHEFSA-N 0 0 190.202 1.014 50 30 ADEARN CO/C=N/c1ccccc1 2561361 168075784 /nfs/dbraw/zinc/07/57/84/168075784.db2.gz UCLOWASJGSAGSD-VQHVLOKHSA-N 0 0 135.166 1.993 50 30 ADEARN COC(=O)C(O)=CC(=O)c1ccco1 18161792 168076153 /nfs/dbraw/zinc/07/61/53/168076153.db2.gz ZUXWAJGYRUSISS-ALCCZGGFSA-N 0 0 196.158 1.077 50 30 ADEARN COC(=O)C(C)=NNc1ccccc1 4737228 168076913 /nfs/dbraw/zinc/07/69/13/168076913.db2.gz JWJHXDFCGDENHL-DHZHZOJOSA-N 0 0 192.218 1.647 50 30 ADEARN COC(=O)C(C)=NNc1ccccc1 33939390 168077221 /nfs/dbraw/zinc/07/72/21/168077221.db2.gz JWJHXDFCGDENHL-FLIBITNWSA-N 0 0 192.218 1.647 50 30 ADEARN COC(=N)c1cccc(C#N)c1 43220558 168077307 /nfs/dbraw/zinc/07/73/07/168077307.db2.gz HHKAEURJZHOIMS-UHFFFAOYSA-N 0 0 160.176 1.530 50 30 ADEARN COC(=O)/C=C/C(=O)c1ccccc1 1398594 168077976 /nfs/dbraw/zinc/07/79/76/168077976.db2.gz ZNEGOHIZLROWAT-BQYQJAHWSA-N 0 0 190.198 1.599 50 30 ADEARN COC(=O)/C=C/c1ccccc1C#N 75577556 168078321 /nfs/dbraw/zinc/07/83/21/168078321.db2.gz IAAPYNQXOSADHV-VOTSOKGWSA-N 0 0 187.198 1.744 50 30 ADEARN COC(=O)/C=C/c1ccc(C#N)cc1 12359675 168078515 /nfs/dbraw/zinc/07/85/15/168078515.db2.gz CDZMIJFSAZPYEZ-VOTSOKGWSA-N 0 0 187.198 1.744 50 30 in-vitro ADEARN COC(=O)/C=C/c1cccc(C#N)c1 12359797 168078525 /nfs/dbraw/zinc/07/85/25/168078525.db2.gz BQJYULBYGRTLPZ-AATRIKPKSA-N 0 0 187.198 1.744 50 30 ADEARN COC(=O)C1(C#N)CCCCC1 16698747 168079552 /nfs/dbraw/zinc/07/95/52/168079552.db2.gz PVFHKRCUWUPRFA-UHFFFAOYSA-N 0 0 167.208 1.633 50 30 in-vitro ADEARN COC(=O)C#Cc1ccccc1 405068 168079773 /nfs/dbraw/zinc/07/97/73/168079773.db2.gz JFGWPXKGINUNDH-UHFFFAOYSA-N 0 0 160.172 1.211 50 30 ADEARN COC(=O)C1(C#N)CC(C)C1 70068585 168079912 /nfs/dbraw/zinc/07/99/12/168079912.db2.gz KKVFPNSVHBFTBY-UHFFFAOYSA-N 0 0 153.181 1.099 50 30 in-vitro ADEARN COC(=O)C#C[Si](C)(C)C 169746830 168079928 /nfs/dbraw/zinc/07/99/28/168079928.db2.gz XXGHAMBKHIDZDC-UHFFFAOYSA-N 0 0 156.257 1.040 50 30 ADEARN COC(=O)C/N=C/c1ccccc1 2509902 168080163 /nfs/dbraw/zinc/08/01/63/168080163.db2.gz YOIONBBMZSLNLR-YRNVUSSQSA-N 0 0 177.203 1.279 50 30 ADEARN COC(=O)C#Cc1ccc(F)cc1 38282399 168080265 /nfs/dbraw/zinc/08/02/65/168080265.db2.gz RXGVUTFSIPIPDU-UHFFFAOYSA-N 0 0 178.162 1.350 50 30 in-vitro ADEARN COC(=O)C#Cc1ccccc1Cl 345412 168080286 /nfs/dbraw/zinc/08/02/86/168080286.db2.gz ZFZAZEWQSDUUER-UHFFFAOYSA-N 0 0 194.617 1.865 50 30 ADEARN COC(=O)C1(C#N)CCCC1 14007540 168080307 /nfs/dbraw/zinc/08/03/07/168080307.db2.gz HMAJNDDGAHBMQO-UHFFFAOYSA-N 0 0 153.181 1.243 50 30 in-vitro ADEARN COC(=O)C#Cc1ccc(OC)cc1 70835383 168080658 /nfs/dbraw/zinc/08/06/58/168080658.db2.gz MIWQTCPRUGGBLM-UHFFFAOYSA-N 0 0 190.198 1.220 50 30 ADEARN COC(=O)C#Cc1ccc(C=O)cc1 43214923 168080681 /nfs/dbraw/zinc/08/06/81/168080681.db2.gz RUKGSBMVYKZHME-UHFFFAOYSA-N 0 0 188.182 1.024 50 30 ADEARN COC(=O)C(C)(C)CC#N 38972908 168080686 /nfs/dbraw/zinc/08/06/86/168080686.db2.gz MUFRYLVLKAYCKU-UHFFFAOYSA-N 0 0 141.170 1.099 50 30 in-vitro ADEARN COC(=O)C#Cc1ccc(F)cc1F 70835467 168081092 /nfs/dbraw/zinc/08/10/92/168081092.db2.gz RYJSKWHIMZFCIK-UHFFFAOYSA-N 0 0 196.152 1.489 50 30 ADEARN COC(=O)C#CC(C)(C)C 5350915 168081125 /nfs/dbraw/zinc/08/11/25/168081125.db2.gz SULMXENENMCVFF-UHFFFAOYSA-N 0 0 140.182 1.209 50 30 ADEARN COC(=O)C#Cc1ccc(Cl)cc1 345417 168081132 /nfs/dbraw/zinc/08/11/32/168081132.db2.gz VAAXQAIHXHGPPC-UHFFFAOYSA-N 0 0 194.617 1.865 50 30 ADEARN COC(=O)C1(C#N)CC=CC1 39087649 168081178 /nfs/dbraw/zinc/08/11/78/168081178.db2.gz UWYXERHKKIHMGN-UHFFFAOYSA-N 0 0 151.165 1.019 50 30 ADEARN COC(=O)C1=CC(C)(C)CCC1=O 43199259 168081825 /nfs/dbraw/zinc/08/18/25/168081825.db2.gz BSKOAXMINUMMMR-UHFFFAOYSA-N 0 0 182.219 1.475 50 30 ADEARN COC(=O)C12CCC(C=O)(CC1)CC2 95628392 168081952 /nfs/dbraw/zinc/08/19/52/168081952.db2.gz KNSYWHCOJRHWRP-UHFFFAOYSA-N 0 0 196.246 1.699 50 30 in-vitro ADEARN COC(=O)C1CCC(CC=O)CC1 115338912 168083410 /nfs/dbraw/zinc/08/34/10/168083410.db2.gz DJSDSKRFIDCWFD-UHFFFAOYSA-N 0 0 184.235 1.555 50 30 ADEARN COC(=O)C1CCC(C=O)CC1 66339807 168083961 /nfs/dbraw/zinc/08/39/61/168083961.db2.gz LARSGJZNVQJRMD-UHFFFAOYSA-N 0 0 170.208 1.165 50 30 ADEARN COC(=O)CC(=O)C=C(Cl)Cl 3075327 168084456 /nfs/dbraw/zinc/08/44/56/168084456.db2.gz GPCRARQCGUBRIQ-UHFFFAOYSA-N 0 0 197.017 1.438 50 30 ADEARN COC(=O)CC1(CS)CC1 21298141 168085174 /nfs/dbraw/zinc/08/51/74/168085174.db2.gz JRHLVNAWLWIHDN-UHFFFAOYSA-N 0 0 160.238 1.260 50 30 in-vitro ADEARN COC(=O)CCCCCC=O 33506279 168085261 /nfs/dbraw/zinc/08/52/61/168085261.db2.gz NJVFYRBRYZXABC-UHFFFAOYSA-N 0 0 158.197 1.309 50 30 ADEARN COC(=O)CC(C)(C)C#N 170615832 168086151 /nfs/dbraw/zinc/08/61/51/168086151.db2.gz YLMVBVOUQGVTGX-UHFFFAOYSA-N 0 0 141.170 1.099 50 30 ADEARN COC(=O)CC[C@@H]1CCCC/C1=N/O 13763451 168088978 /nfs/dbraw/zinc/08/89/78/168088978.db2.gz ARSAFDDXCNXRDN-HXFLENJLSA-N 0 0 199.250 1.960 50 30 ADEARN COC(=O)CC[C@H]1CCCC/C1=N/O 13763454 168089165 /nfs/dbraw/zinc/08/91/65/168089165.db2.gz ARSAFDDXCNXRDN-IDTVXWRCSA-N 0 0 199.250 1.960 50 30 ADEARN COC(=O)CCc1ccc(C#N)cc1 34250961 168089172 /nfs/dbraw/zinc/08/91/72/168089172.db2.gz JPRNCCUCPOZUDK-UHFFFAOYSA-N 0 0 189.214 1.664 50 30 ADEARN COC(=O)CN=C(SC)SC 2504707 168090889 /nfs/dbraw/zinc/09/08/89/168090889.db2.gz XZAPFOKZCXRSDH-UHFFFAOYSA-N 0 0 193.293 1.241 50 30 in-vitro ADEARN COC(=O)COc1ccc(C#N)cc1 1425998 168093136 /nfs/dbraw/zinc/09/31/36/168093136.db2.gz MAVSETCJUQQWBN-UHFFFAOYSA-N 0 0 191.186 1.110 50 30 in-vitro ADEARN COC(=O)COc1ccccc1C#N 1384390 168093855 /nfs/dbraw/zinc/09/38/55/168093855.db2.gz WBGOKMZCLMNFQO-UHFFFAOYSA-N 0 0 191.186 1.110 50 30 ADEARN COC(=O)C[C@H](C)C1(C#N)CCC1 95347515 168094493 /nfs/dbraw/zinc/09/44/93/168094493.db2.gz GNKVAGPCJMNMKG-QMMMGPOBSA-N 0 0 181.235 1.879 50 30 in-vitro ADEARN COC(=O)C[C@@H]1CCCCC1=NO 242548048 168094999 /nfs/dbraw/zinc/09/49/99/168094999.db2.gz LATYIKMVHDGSFR-ZETCQYMHSA-N 0 0 185.223 1.570 50 30 ADEARN COC(=O)C[C@@H](C)C1(C#N)CCC1 95347516 168095775 /nfs/dbraw/zinc/09/57/75/168095775.db2.gz GNKVAGPCJMNMKG-MRVPVSSYSA-N 0 0 181.235 1.879 50 30 in-vitro ADEARN COC(=O)C[C@H]1CCCCC1=NO 242548047 168096540 /nfs/dbraw/zinc/09/65/40/168096540.db2.gz LATYIKMVHDGSFR-SSDOTTSWSA-N 0 0 185.223 1.570 50 30 ADEARN COC(=O)Cc1ccc(C#N)cc1 1433275 168097188 /nfs/dbraw/zinc/09/71/88/168097188.db2.gz OHTZXQYRHDVXLJ-UHFFFAOYSA-N 0 0 175.187 1.274 50 30 in-vitro ADEARN COC(=O)Cc1cccc(C#N)c1C 83255364 168098136 /nfs/dbraw/zinc/09/81/36/168098136.db2.gz SOROLWWIQKEHHG-UHFFFAOYSA-N 0 0 189.214 1.582 50 30 ADEARN COC(=O)Cc1cccc(C#N)c1 1436089 168098336 /nfs/dbraw/zinc/09/83/36/168098336.db2.gz 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COC(=O)[C@@H]1C(=O)C(C)C(=O)C[C@H]1C 100808680 168108962 /nfs/dbraw/zinc/10/89/62/168108962.db2.gz GFNOFMNCSZAQSM-XRGYYRRGSA-N 0 0 198.218 1.217 50 30 ADEARN COC(=O)[C@@H]1C(=O)C(C)C(=O)C[C@@H]1C 100808672 168109166 /nfs/dbraw/zinc/10/91/66/168109166.db2.gz GFNOFMNCSZAQSM-XNCJUZBTSA-N 0 0 198.218 1.217 50 30 ADEARN COC(=O)[C@@H]1CCC(=O)C=C1C 71614770 168109774 /nfs/dbraw/zinc/10/97/74/168109774.db2.gz AGOJIHXCXNTMPM-MRVPVSSYSA-N 0 0 168.192 1.085 50 30 ADEARN COC(=O)[C@@](C)(C#N)c1ccccc1 32158661 168112982 /nfs/dbraw/zinc/11/29/82/168112982.db2.gz WYFPWLHRPZDLMF-NSHDSACASA-N 0 0 189.214 1.641 50 30 in-vitro ADEARN COC(=O)[C@@H]1O[C@@]1(C)CC(C)C 34408256 168114204 /nfs/dbraw/zinc/11/42/04/168114204.db2.gz CHDPFSSLPNAEOS-CBAPKCEASA-N 0 0 172.224 1.363 50 30 ADEARN COC(=O)[C@@H]1O[C@]1(C)CC(C)C 34408255 168114572 /nfs/dbraw/zinc/11/45/72/168114572.db2.gz CHDPFSSLPNAEOS-IONNQARKSA-N 0 0 172.224 1.363 50 30 ADEARN COC(=O)[C@H](C#N)c1ccccc1 34540533 168115310 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/nfs/dbraw/zinc/13/13/00/168131300.db2.gz XRZGMNGGCZTNGE-UHFFFAOYSA-N 0 0 175.187 1.539 50 30 in-vitro ADEARN COC(=O)c1ccc(CC#N)o1 99663 168131523 /nfs/dbraw/zinc/13/15/23/168131523.db2.gz VBUVIELUTBEXLI-UHFFFAOYSA-N 0 0 165.148 1.132 50 30 in-vitro ADEARN COC(=O)c1ccc(C#N)c(C)c1 63772420 168131528 /nfs/dbraw/zinc/13/15/28/168131528.db2.gz LIXWSMOADOOTOR-UHFFFAOYSA-N 0 0 175.187 1.653 50 30 in-vitro ADEARN COC(=O)c1ccc(C#N)cc1 155229 168131531 /nfs/dbraw/zinc/13/15/31/168131531.db2.gz KKZMIDYKRKGJHG-UHFFFAOYSA-N 0 0 161.160 1.345 50 30 in-vitro ADEARN COC(=O)c1ccc(C#N)c(O)c1 52508000 168131560 /nfs/dbraw/zinc/13/15/60/168131560.db2.gz VDEARWYDVSYTNZ-UHFFFAOYSA-N 0 0 177.159 1.050 50 30 ADEARN COC(=O)c1ccc(F)cc1C#N 34060862 168131985 /nfs/dbraw/zinc/13/19/85/168131985.db2.gz BCYCPVRVZPDHEC-UHFFFAOYSA-N 0 0 179.150 1.484 50 30 in-vitro ADEARN COC(=O)c1ccc(F)c(C#N)c1 40448909 168132178 /nfs/dbraw/zinc/13/21/78/168132178.db2.gz UCOJKDQJOVWXRE-UHFFFAOYSA-N 0 0 179.150 1.484 50 30 in-vitro ADEARN COC(=O)c1ccc(OCC#N)cc1 1787506 168132409 /nfs/dbraw/zinc/13/24/09/168132409.db2.gz ISLSUSBRICMLQB-UHFFFAOYSA-N 0 0 191.186 1.376 50 30 in-vitro ADEARN COC(=O)c1ccc(CS)cc1 34085388 168132573 /nfs/dbraw/zinc/13/25/73/168132573.db2.gz KEXBODNZFOYNET-UHFFFAOYSA-N 0 0 182.244 1.903 50 30 ADEARN COC(=O)c1ccc(Cl)c(C#N)c1 95936209 168132745 /nfs/dbraw/zinc/13/27/45/168132745.db2.gz RYYMSFBYYAYGOX-UHFFFAOYSA-N 0 0 195.605 1.998 50 30 ADEARN COC(=O)c1ccc(Cl)c(C#N)n1 225391273 168132864 /nfs/dbraw/zinc/13/28/64/168132864.db2.gz NHGIPJRHOJRNAT-UHFFFAOYSA-N 0 0 196.593 1.393 50 30 in-vitro ADEARN COC(=O)c1ccc(Cl)cc1C#N 34116059 168132890 /nfs/dbraw/zinc/13/28/90/168132890.db2.gz JKAWTBOCEPQPBQ-UHFFFAOYSA-N 0 0 195.605 1.998 50 30 ADEARN COC(=O)c1ccc(OC)c(C#N)c1 128852 168133019 /nfs/dbraw/zinc/13/30/19/168133019.db2.gz RYJSFYBJYKFNCF-UHFFFAOYSA-N 0 0 191.186 1.353 50 30 in-vitro ADEARN COC(=O)c1ccccc1CC#N 2381659 168133317 /nfs/dbraw/zinc/13/33/17/168133317.db2.gz CMADSXVGXNLKHA-UHFFFAOYSA-N 0 0 175.187 1.539 50 30 ADEARN COC(=O)c1cccc(CC#N)c1 20216315 168133352 /nfs/dbraw/zinc/13/33/52/168133352.db2.gz XSNUGLQVCGENEM-UHFFFAOYSA-N 0 0 175.187 1.539 50 30 in-vitro ADEARN COC(=O)c1cccc(C#N)c1C 39414077 168133391 /nfs/dbraw/zinc/13/33/91/168133391.db2.gz FHBWZNLFBLOUKX-UHFFFAOYSA-N 0 0 175.187 1.653 50 30 ADEARN COC(=O)c1cccc(C#N)c1OC 71617451 168133427 /nfs/dbraw/zinc/13/34/27/168133427.db2.gz LOKKQGJLHMQLES-UHFFFAOYSA-N 0 0 191.186 1.353 50 30 ADEARN COC(=O)c1ccccc1C#N 167296 168133592 /nfs/dbraw/zinc/13/35/92/168133592.db2.gz RAMPDACRJWTXEV-UHFFFAOYSA-N 0 0 161.160 1.345 50 30 in-vitro ADEARN COC(=O)c1cccc(F)c1C#N 95884024 168133935 /nfs/dbraw/zinc/13/39/35/168133935.db2.gz HBXQJTWJTZKRNJ-UHFFFAOYSA-N 0 0 179.150 1.484 50 30 in-vitro ADEARN COC(=O)c1ccccc1OCC#N 2078004 168134425 /nfs/dbraw/zinc/13/44/25/168134425.db2.gz GMWTWTDYLCCEKF-UHFFFAOYSA-N 0 0 191.186 1.376 50 30 in-vitro ADEARN COC(=O)c1cccc(NCC#N)c1 39083583 168134635 /nfs/dbraw/zinc/13/46/35/168134635.db2.gz RSPWAPRUOTWBQV-UHFFFAOYSA-N 0 0 190.202 1.409 50 30 in-vitro ADEARN COC(=O)c1cccc(C)c1C#N 83255228 168134666 /nfs/dbraw/zinc/13/46/66/168134666.db2.gz OINKWIOPYXLZJJ-UHFFFAOYSA-N 0 0 175.187 1.653 50 30 in-vitro ADEARN COC(=O)c1cccc(C#N)c1 2559224 168134669 /nfs/dbraw/zinc/13/46/69/168134669.db2.gz XPBHWSMZTSSEJE-UHFFFAOYSA-N 0 0 161.160 1.345 50 30 ADEARN COC(=O)c1cccc(C#N)c1F 238401577 168134822 /nfs/dbraw/zinc/13/48/22/168134822.db2.gz PZSUQLDWCGDHNO-UHFFFAOYSA-N 0 0 179.150 1.484 50 30 ADEARN COC(=O)c1ccccc1NCC#N 39083603 168134874 /nfs/dbraw/zinc/13/48/74/168134874.db2.gz CNYPOHOEZKXXEI-UHFFFAOYSA-N 0 0 190.202 1.409 50 30 ADEARN COC(=O)c1cccc(F)c1CC#N 98213709 168135002 /nfs/dbraw/zinc/13/50/02/168135002.db2.gz ZBNCXBRZFRYZMS-UHFFFAOYSA-N 0 0 193.177 1.678 50 30 ADEARN COC(=O)c1cccc(OCC#N)c1 2525133 168135032 /nfs/dbraw/zinc/13/50/32/168135032.db2.gz NDUSYQITXZHUGU-UHFFFAOYSA-N 0 0 191.186 1.376 50 30 ADEARN COC(=O)c1cnc(C#N)c(Cl)c1 71788951 168135392 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COC(OC)[C@H]1CC=C(C)C(=O)C1 45071378 168142645 /nfs/dbraw/zinc/14/26/45/168142645.db2.gz APSYVGIRVKDAGX-QMMMGPOBSA-N 0 0 184.235 1.531 50 30 ADEARN COC1(C=O)CCCCC1 39061018 168143142 /nfs/dbraw/zinc/14/31/42/168143142.db2.gz OILCHBAQTQAYTJ-UHFFFAOYSA-N 0 0 142.198 1.535 50 30 in-vitro ADEARN COC1(C=O)CCCC1 97053944 168143535 /nfs/dbraw/zinc/14/35/35/168143535.db2.gz GKVKYSSIHCDQOL-UHFFFAOYSA-N 0 0 128.171 1.145 50 30 in-vitro ADEARN COC1(C=O)CCCCCC1 39062860 168143579 /nfs/dbraw/zinc/14/35/79/168143579.db2.gz WEAOILDQGFCPFA-UHFFFAOYSA-N 0 0 156.225 1.925 50 30 ADEARN COC1=C(Br)C(=O)CC1 38234866 168143790 /nfs/dbraw/zinc/14/37/90/168143790.db2.gz RKDVAJMYDPQTFK-UHFFFAOYSA-N 0 0 191.024 1.602 50 30 in-vitro ADEARN COC1CCC(C=O)CC1 6385321 168145690 /nfs/dbraw/zinc/14/56/90/168145690.db2.gz YRBWGQDHNJVXSO-UHFFFAOYSA-N 0 0 142.198 1.391 50 30 in-vitro ADEARN COCC1(CC#N)CC1 83862459 168150008 /nfs/dbraw/zinc/15/00/08/168150008.db2.gz RIPKRDMUEIMKAP-UHFFFAOYSA-N 0 0 125.171 1.327 50 30 in-vitro ADEARN COCC(=O)[C@H](C#N)c1ccccc1 36631432 168150194 /nfs/dbraw/zinc/15/01/94/168150194.db2.gz VGZSZUVRQQDYIQ-SNVBAGLBSA-N 0 0 189.214 1.509 50 30 ADEARN COCC1(C#N)CCCC1 62498429 168150775 /nfs/dbraw/zinc/15/07/75/168150775.db2.gz VMKUBLDLSKRVDQ-UHFFFAOYSA-N 0 0 139.198 1.717 50 30 ADEARN COCC(=O)Nc1ccc(C#N)cc1 12769446 168151077 /nfs/dbraw/zinc/15/10/77/168151077.db2.gz JQEGATFWVGWGRP-UHFFFAOYSA-N 0 0 190.202 1.143 50 30 in-vitro ADEARN COCC(=O)[C@@H](C#N)c1ccccc1 36631431 168151083 /nfs/dbraw/zinc/15/10/83/168151083.db2.gz VGZSZUVRQQDYIQ-JTQLQIEISA-N 0 0 189.214 1.509 50 30 ADEARN COCC(=O)Nc1cccc(C#N)c1 19471960 168151122 /nfs/dbraw/zinc/15/11/22/168151122.db2.gz GMWUKAINGLEYIM-UHFFFAOYSA-N 0 0 190.202 1.143 50 30 in-vitro ADEARN COCC(C)(C)C#N 34080224 168151342 /nfs/dbraw/zinc/15/13/42/168151342.db2.gz CEMLHCYKDRPMSS-UHFFFAOYSA-N 0 0 113.160 1.183 50 30 in-vitro ADEARN COCC(=O)Nc1sccc1C#N 58245005 168151391 /nfs/dbraw/zinc/15/13/91/168151391.db2.gz HRIVUGCVAMSJNT-UHFFFAOYSA-N 0 0 196.231 1.205 50 30 ADEARN COCCC1(C=O)CCC1 95347744 168152142 /nfs/dbraw/zinc/15/21/42/168152142.db2.gz BSFIBIXKRUIEAD-UHFFFAOYSA-N 0 0 142.198 1.392 50 30 ADEARN COCCCCC#N 39234038 168152548 /nfs/dbraw/zinc/15/25/48/168152548.db2.gz VPPYODAEJXNXEH-UHFFFAOYSA-N 0 0 113.160 1.327 50 30 in-vitro ADEARN COCCC(C)(C)S 14589100 168152964 /nfs/dbraw/zinc/15/29/64/168152964.db2.gz XVHGKKGBUDMTIQ-UHFFFAOYSA-N 0 0 134.244 1.731 50 30 endogenous,in-man ADEARN COCCC1(C#N)CCC1 78210707 168153043 /nfs/dbraw/zinc/15/30/43/168153043.db2.gz GUXSMGBQNJMDSY-UHFFFAOYSA-N 0 0 139.198 1.717 50 30 ADEARN COCCCNc1ncccc1C#N 19797708 168156360 /nfs/dbraw/zinc/15/63/60/168156360.db2.gz VNKLSMVFMKEQEQ-UHFFFAOYSA-N 0 0 191.234 1.402 50 30 ADEARN COCCCOc1ccc(C#N)cc1 34674906 168157613 /nfs/dbraw/zinc/15/76/13/168157613.db2.gz BQRPHNCVMFGSBW-UHFFFAOYSA-N 0 0 191.230 1.974 50 30 ADEARN COCCNC1=CC(=O)CC(C)(C)C1 5190368 168165872 /nfs/dbraw/zinc/16/58/72/168165872.db2.gz 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COC[C@@H]1O[C@H]1C#CC(C)(C)C 22015083 168184858 /nfs/dbraw/zinc/18/48/58/168184858.db2.gz KLAQTVLFWNVZIT-IUCAKERBSA-N 0 0 168.236 1.450 50 30 ADEARN COCc1cc(C#N)ccc1F 19478455 168192755 /nfs/dbraw/zinc/19/27/55/168192755.db2.gz OSUBFWPHMCNSDM-UHFFFAOYSA-N 0 0 165.167 1.844 50 30 ADEARN COC[C@H]1O[C@@H]1C#CC(C)(C)C 22015077 168193577 /nfs/dbraw/zinc/19/35/77/168193577.db2.gz KLAQTVLFWNVZIT-RKDXNWHRSA-N 0 0 168.236 1.450 50 30 ADEARN COC[C@H]1O[C@H]1C#CC(C)(C)C 22015089 168193593 /nfs/dbraw/zinc/19/35/93/168193593.db2.gz KLAQTVLFWNVZIT-DTWKUNHWSA-N 0 0 168.236 1.450 50 30 ADEARN COCc1cccnc1C#N 61664719 168194186 /nfs/dbraw/zinc/19/41/86/168194186.db2.gz HAXFMSSGTSVBSO-UHFFFAOYSA-N 0 0 148.165 1.100 50 30 ADEARN COCc1ccccc1C#N 19504197 168194758 /nfs/dbraw/zinc/19/47/58/168194758.db2.gz JMUPRKJXQQILFI-UHFFFAOYSA-N 0 0 147.177 1.705 50 30 in-vitro ADEARN COCc1cccc(C#N)c1 19477334 168194883 /nfs/dbraw/zinc/19/48/83/168194883.db2.gz SMAUAOPCJDOPMU-UHFFFAOYSA-N 0 0 147.177 1.705 50 30 in-vitro ADEARN COCc1ccc(C#N)cc1 19474883 168195443 /nfs/dbraw/zinc/19/54/43/168195443.db2.gz RUWUCOYLNIGKRD-UHFFFAOYSA-N 0 0 147.177 1.705 50 30 in-vitro ADEARN COCc1nc(CC#N)cs1 61798239 168196579 /nfs/dbraw/zinc/19/65/79/168196579.db2.gz VJKJMOUMRPKPPR-UHFFFAOYSA-N 0 0 168.221 1.356 50 30 in-vitro ADEARN CON(C)C(=O)c1ccc(C#N)cc1 8730059 168199923 /nfs/dbraw/zinc/19/99/23/168199923.db2.gz BZGBXNBROBZKLC-UHFFFAOYSA-N 0 0 190.202 1.192 50 30 in-vitro ADEARN CON=C(C)C 5048375 168201105 /nfs/dbraw/zinc/20/11/05/168201105.db2.gz QMOLZSLXSAVSPU-UHFFFAOYSA-N 0 0 87.122 1.029 50 30 ADEARN COP(=O)(NC(C)(C)C#N)OC 2306107 168201679 /nfs/dbraw/zinc/20/16/79/168201679.db2.gz CXNXCTFXISBQJO-UHFFFAOYSA-N 0 0 192.155 1.279 50 30 ADEARN COP(=O)(CCC#N)OC 8952555 168202040 /nfs/dbraw/zinc/20/20/40/168202040.db2.gz RAVZRUBLUBGQNY-UHFFFAOYSA-N 0 0 163.113 1.386 50 30 ADEARN COS(=O)(=O)c1ccccc1 1666649 168203277 /nfs/dbraw/zinc/20/32/77/168203277.db2.gz CZXGXYBOQYQXQD-UHFFFAOYSA-N 0 0 172.205 1.022 50 30 in-vitro ADEARN COS(=O)(=O)c1ccc(C)cc1 1599128 168203370 /nfs/dbraw/zinc/20/33/70/168203370.db2.gz VUQUOGPMUUJORT-UHFFFAOYSA-N 0 0 186.232 1.330 50 30 in-vitro ADEARN CO[C@@H](C)c1nc(CC#N)cs1 72312775 168204417 /nfs/dbraw/zinc/20/44/17/168204417.db2.gz NUCJKUWZYVTZIU-LURJTMIESA-N 0 0 182.248 1.917 50 30 ADEARN CO[C@@H](C=O)CC(C)C 107156173 168204876 /nfs/dbraw/zinc/20/48/76/168204876.db2.gz DKMGKIOQPSPEFN-SSDOTTSWSA-N 0 0 130.187 1.246 50 30 ADEARN CO[C@@H]1CCC[C@@H](C=O)C1 39061146 168206367 /nfs/dbraw/zinc/20/63/67/168206367.db2.gz JRHHGYPLYABTEP-HTQZYQBOSA-N 0 0 142.198 1.391 50 30 ADEARN CO[C@H](C#N)c1ccccc1 1559233 168211496 /nfs/dbraw/zinc/21/14/96/168211496.db2.gz HYXJXCNHNYUWAZ-SECBINFHSA-N 0 0 147.177 1.898 50 30 ADEARN CO[C@H](C#N)c1ccc([N+](=O)[O-])cc1 72312140 168211520 /nfs/dbraw/zinc/21/15/20/168211520.db2.gz QNSXWUOFERDYRW-SECBINFHSA-N 0 0 192.174 1.806 50 30 in-vitro ADEARN CO[C@@](C)(C=O)C1CC1 238374670 168211565 /nfs/dbraw/zinc/21/15/65/168211565.db2.gz HLXRSKNQTXZRHF-ZETCQYMHSA-N 0 0 128.171 1.000 50 30 ADEARN CO[C@H](C#N)C(C)C 85090965 168211871 /nfs/dbraw/zinc/21/18/71/168211871.db2.gz GCSRYTQWKGSJBT-ZCFIWIBFSA-N 0 0 113.160 1.181 50 30 in-vitro ADEARN CO[C@@](C)(C#N)C1CC1 85090961 168212178 /nfs/dbraw/zinc/21/21/78/168212178.db2.gz ALGXPWPMFNEQAJ-ZETCQYMHSA-N 0 0 125.171 1.325 50 30 in-vitro ADEARN CO[C@H](C#N)Cc1ccccc1 85091014 168212515 /nfs/dbraw/zinc/21/25/15/168212515.db2.gz GGUDJFPKTKWDDA-JTQLQIEISA-N 0 0 161.204 1.768 50 30 ADEARN CO[C@H](C)CCOC(=O)CCS 6036436 168213077 /nfs/dbraw/zinc/21/30/77/168213077.db2.gz APWBGRBFKMJPLW-SSDOTTSWSA-N 0 0 192.280 1.275 50 30 in-vitro ADEARN CO[C@H](C)c1nc(CC#N)cs1 72312776 168213893 /nfs/dbraw/zinc/21/38/93/168213893.db2.gz NUCJKUWZYVTZIU-ZCFIWIBFSA-N 0 0 182.248 1.917 50 30 ADEARN CO[C@H](C=O)CC(C)C 107156171 168214186 /nfs/dbraw/zinc/21/41/86/168214186.db2.gz DKMGKIOQPSPEFN-ZETCQYMHSA-N 0 0 130.187 1.246 50 30 ADEARN CO[C@H]1CCC[C@@H](C=O)C1 39061144 168217693 /nfs/dbraw/zinc/21/76/93/168217693.db2.gz JRHHGYPLYABTEP-SFYZADRCSA-N 0 0 142.198 1.391 50 30 ADEARN CO[C@](C)(C=O)C1CC1 238410352 168221468 /nfs/dbraw/zinc/22/14/68/168221468.db2.gz HLXRSKNQTXZRHF-SSDOTTSWSA-N 0 0 128.171 1.000 50 30 ADEARN CO[C@](C)(C#N)C1CC1 85090960 168221843 /nfs/dbraw/zinc/22/18/43/168221843.db2.gz ALGXPWPMFNEQAJ-SSDOTTSWSA-N 0 0 125.171 1.325 50 30 in-vitro ADEARN COc1c(C)cnc(CC#N)c1C 19844420 168223110 /nfs/dbraw/zinc/22/31/10/168223110.db2.gz GYJNRAPPVNHXBA-UHFFFAOYSA-N 0 0 176.219 1.773 50 30 ADEARN COc1c(N)c(C)nc(Cl)c1C#N 12356519 168224737 /nfs/dbraw/zinc/22/47/37/168224737.db2.gz GRUORQXCYIJATM-UHFFFAOYSA-N 0 0 197.625 1.506 50 30 ADEARN COc1c(F)cccc1CC#N 38530078 168224870 /nfs/dbraw/zinc/22/48/70/168224870.db2.gz BJLRKDHTBLBCFT-UHFFFAOYSA-N 0 0 165.167 1.900 50 30 ADEARN COc1c(F)ccc(C#N)c1[N+](=O)[O-] 3866588 168224891 /nfs/dbraw/zinc/22/48/91/168224891.db2.gz VBAZEMZFBODSSC-UHFFFAOYSA-N 0 0 196.137 1.614 50 30 ADEARN COc1c(F)ccc(C#N)c1F 2527855 168224942 /nfs/dbraw/zinc/22/49/42/168224942.db2.gz RWTCBZZFDKXOLX-UHFFFAOYSA-N 0 0 169.130 1.845 50 30 in-vitro ADEARN COc1c(F)cc(C#N)cc1[N+](=O)[O-] 57351198 168224944 /nfs/dbraw/zinc/22/49/44/168224944.db2.gz FJTDBKZTKOLNDJ-UHFFFAOYSA-N 0 0 196.137 1.614 50 30 ADEARN COc1c(F)cc(C#N)cc1F 2527835 168225092 /nfs/dbraw/zinc/22/50/92/168225092.db2.gz FTPRNOSXVHXNSB-UHFFFAOYSA-N 0 0 169.130 1.845 50 30 ADEARN COc1c(F)ccc(F)c1C#N 38528621 168225323 /nfs/dbraw/zinc/22/53/23/168225323.db2.gz JGLUUECGMAVKGG-UHFFFAOYSA-N 0 0 169.130 1.845 50 30 in-vitro ADEARN COc1c(F)c(F)cc(C#N)c1F 2527482 168225462 /nfs/dbraw/zinc/22/54/62/168225462.db2.gz JFKKSZAQWUIHBF-UHFFFAOYSA-N 0 0 187.120 1.984 50 30 in-vitro ADEARN COc1c(N)cccc1C#N 83428712 168225575 /nfs/dbraw/zinc/22/55/75/168225575.db2.gz DWPSMIOGNINQKD-UHFFFAOYSA-N 0 0 148.165 1.149 50 30 ADEARN COc1c(F)cccc1C#N 21304535 168225648 /nfs/dbraw/zinc/22/56/48/168225648.db2.gz XSWPZUMXEKDICZ-UHFFFAOYSA-N 0 0 151.140 1.706 50 30 in-vitro ADEARN COc1c(F)cc(F)cc1C#N 12359225 168225767 /nfs/dbraw/zinc/22/57/67/168225767.db2.gz KLLHADSUBMEYEL-UHFFFAOYSA-N 0 0 169.130 1.845 50 30 in-vitro ADEARN COc1c(F)cc(C#N)c(F)c1F 26893414 168225810 /nfs/dbraw/zinc/22/58/10/168225810.db2.gz KBJMONBBPHPQIG-UHFFFAOYSA-N 0 0 187.120 1.984 50 30 ADEARN COc1cc(C#N)cc2c1OCCO2 43830317 168226379 /nfs/dbraw/zinc/22/63/79/168226379.db2.gz MCHGSYDYFSYBBI-UHFFFAOYSA-N 0 0 191.186 1.338 50 30 ADEARN COc1cc(/C=N/O)cc(OC)c1O 95627756 168226420 /nfs/dbraw/zinc/22/64/20/168226420.db2.gz HWNAFGCZZCDVBB-BJMVGYQFSA-N 0 0 197.190 1.218 50 30 ADEARN COc1cc(/C=N/O)cc(OC)c1 15046798 168226501 /nfs/dbraw/zinc/22/65/01/168226501.db2.gz XSZCYTHSFYOECU-UXBLZVDNSA-N 0 0 181.191 1.512 50 30 in-vitro ADEARN COc1cc(/C=N/O)cc2c1OCO2 2529998 168226586 /nfs/dbraw/zinc/22/65/86/168226586.db2.gz WXCBBCXOXMEZDJ-ONNFQVAWSA-N 0 0 195.174 1.232 50 30 ADEARN COc1cc(C#N)c(C#N)cc1OC 75578378 168226601 /nfs/dbraw/zinc/22/66/01/168226601.db2.gz BDSTWWJVHJRQHV-UHFFFAOYSA-N 0 0 188.186 1.447 50 30 ADEARN COc1cc(C#N)ccc1[N+](=O)[O-] 32911390 168226728 /nfs/dbraw/zinc/22/67/28/168226728.db2.gz LCBUSDDLYBHQFA-UHFFFAOYSA-N 0 0 178.147 1.475 50 30 in-vitro ADEARN COc1cc(/C=N/O)ccc1F 2529988 168226752 /nfs/dbraw/zinc/22/67/52/168226752.db2.gz OSHXITUOVSGYKI-BJMVGYQFSA-N 0 0 169.155 1.642 50 30 ADEARN COc1cc(C#N)ccc1OC(C)=O 296150 168227015 /nfs/dbraw/zinc/22/70/15/168227015.db2.gz DDMABCQEXXTERF-UHFFFAOYSA-N 0 0 191.186 1.492 50 30 ADEARN COc1cc(C#N)cc(Cl)n1 96867662 168227152 /nfs/dbraw/zinc/22/71/52/168227152.db2.gz XHQQYIWTUFWASX-UHFFFAOYSA-N 0 0 168.583 1.615 50 30 ADEARN COc1cc(C#N)ccc1C(C)=O 98095685 168227180 /nfs/dbraw/zinc/22/71/80/168227180.db2.gz PUAYBCFNCMTGIV-UHFFFAOYSA-N 0 0 175.187 1.769 50 30 in-vitro ADEARN COc1cc(C#N)sn1 307687833 168227225 /nfs/dbraw/zinc/22/72/25/168227225.db2.gz DTIKLZLBJRXSCH-UHFFFAOYSA-N 0 0 140.167 1.023 50 30 ADEARN COc1cc(C#N)cc(OC)c1OC 388209 168227243 /nfs/dbraw/zinc/22/72/43/168227243.db2.gz OSBQUSPVORCDCU-UHFFFAOYSA-N 0 0 193.202 1.584 50 30 in-vitro ADEARN COc1cc(C#N)c(F)cc1N 95835424 168227282 /nfs/dbraw/zinc/22/72/82/168227282.db2.gz PJOVJLSGRCXXOL-UHFFFAOYSA-N 0 0 166.155 1.288 50 30 in-vitro ADEARN COc1cc(C#N)cc(F)c1[N+](=O)[O-] 91297093 168227346 /nfs/dbraw/zinc/22/73/46/168227346.db2.gz RMIUUPBNJHYNJG-UHFFFAOYSA-N 0 0 196.137 1.614 50 30 ADEARN COc1cc(C#N)cc2nc(N)oc12 228902744 168227381 /nfs/dbraw/zinc/22/73/81/168227381.db2.gz DISJULFAFGBMLP-UHFFFAOYSA-N 0 0 189.174 1.290 50 30 ADEARN COc1cc(C#N)cc(C)n1 161382846 168227389 /nfs/dbraw/zinc/22/73/89/168227389.db2.gz HYVSZYVNYFXCTG-UHFFFAOYSA-N 0 0 148.165 1.270 50 30 in-vitro ADEARN COc1cc(C#N)ccc1C 2586040 168227422 /nfs/dbraw/zinc/22/74/22/168227422.db2.gz QLJZMAGXHHXXMS-UHFFFAOYSA-N 0 0 147.177 1.875 50 30 in-vitro ADEARN COc1cc(C#N)cc([N+](=O)[O-])c1 4014526 168227464 /nfs/dbraw/zinc/22/74/64/168227464.db2.gz IULAXWUZAPAHIH-UHFFFAOYSA-N 0 0 178.147 1.475 50 30 in-vitro ADEARN COc1cc(C#N)cc(C)c1O 95630458 168227521 /nfs/dbraw/zinc/22/75/21/168227521.db2.gz GDTYZCNHSKOBBE-UHFFFAOYSA-N 0 0 163.176 1.581 50 30 ADEARN COc1cc(C#N)cnc1Cl 71789978 168227582 /nfs/dbraw/zinc/22/75/82/168227582.db2.gz CDFREORPCCHPKC-UHFFFAOYSA-N 0 0 168.583 1.615 50 30 in-vitro ADEARN COc1cc(C#N)cc2[nH]c(=O)oc12 85412474 168227614 /nfs/dbraw/zinc/22/76/14/168227614.db2.gz ZYMWJQINBFEONM-UHFFFAOYSA-N 0 0 190.158 1.001 50 30 ADEARN COc1cc(C#N)c(Cl)cc1N 217508349 168227625 /nfs/dbraw/zinc/22/76/25/168227625.db2.gz GKMMNRLLGCWRTM-UHFFFAOYSA-N 0 0 182.610 1.802 50 30 ADEARN COc1cc(C#N)ccc1C=O 44830758 168227654 /nfs/dbraw/zinc/22/76/54/168227654.db2.gz ZXENVSJZOHXCKL-UHFFFAOYSA-N 0 0 161.160 1.379 50 30 in-vitro ADEARN COc1cc(/C=N/O)ccc1O 96900263 168227679 /nfs/dbraw/zinc/22/76/79/168227679.db2.gz RJJVVYVLHWMYAA-WEVVVXLNSA-N 0 0 167.164 1.209 50 30 ADEARN COc1cc(C#N)cc2c1OCO2 14489952 168227834 /nfs/dbraw/zinc/22/78/34/168227834.db2.gz FZYBNFQFTQHSMA-UHFFFAOYSA-N 0 0 177.159 1.296 50 30 ADEARN COc1cc(C#N)ccc1N 36455738 168227907 /nfs/dbraw/zinc/22/79/07/168227907.db2.gz SCXGWOFGMVEUGW-UHFFFAOYSA-N 0 0 148.165 1.149 50 30 in-vitro ADEARN COc1c(O)cccc1C#N 95723815 168227956 /nfs/dbraw/zinc/22/79/56/168227956.db2.gz JNATUNYPQLXCCI-UHFFFAOYSA-N 0 0 149.149 1.272 50 30 ADEARN COc1cc(C#N)ccc1F 2574868 168227959 /nfs/dbraw/zinc/22/79/59/168227959.db2.gz FOWHAPVFVBXMBK-UHFFFAOYSA-N 0 0 151.140 1.706 50 30 in-vitro ADEARN COc1cc(C#N)cc2ncoc12 78496466 168227968 /nfs/dbraw/zinc/22/79/68/168227968.db2.gz JWYJYVWTFUDCOB-UHFFFAOYSA-N 0 0 174.159 1.708 50 30 ADEARN COc1cc(C#N)ccc1O 157411 168228050 /nfs/dbraw/zinc/22/80/50/168228050.db2.gz QJRWLNLUIAJTAD-UHFFFAOYSA-N 0 0 149.149 1.272 50 30 in-vitro ADEARN COc1cc(C#N)cc(OC)c1O 21300069 168228059 /nfs/dbraw/zinc/22/80/59/168228059.db2.gz JKPLQGXXESDJLY-UHFFFAOYSA-N 0 0 179.175 1.281 50 30 ADEARN COc1cc(C#N)cc(OC)c1 161718 168228114 /nfs/dbraw/zinc/22/81/14/168228114.db2.gz NVTHWSJNXVDIKR-UHFFFAOYSA-N 0 0 163.176 1.575 50 30 in-vitro ADEARN COc1cc(C)c(C#N)c(OC)n1 75435 168228404 /nfs/dbraw/zinc/22/84/04/168228404.db2.gz NRKNGNXRGPJALL-UHFFFAOYSA-N 0 0 178.191 1.279 50 30 ADEARN COc1cc(C)c(C#N)cn1 39050724 168228697 /nfs/dbraw/zinc/22/86/97/168228697.db2.gz LWCBAYCUKHGSAC-UHFFFAOYSA-N 0 0 148.165 1.270 50 30 ADEARN COc1cc(C)c(C#N)c(OC)c1 44583833 168229667 /nfs/dbraw/zinc/22/96/67/168229667.db2.gz SGXRDFSVDJBEAU-UHFFFAOYSA-N 0 0 177.203 1.884 50 30 ADEARN COc1cc(C)cc(C#N)c1 33414801 168230487 /nfs/dbraw/zinc/23/04/87/168230487.db2.gz NLFCGYDEYLLNEN-UHFFFAOYSA-N 0 0 147.177 1.875 50 30 in-vitro ADEARN COc1cc(CC#N)cc2c1OCO2 34186838 168231788 /nfs/dbraw/zinc/23/17/88/168231788.db2.gz GOCSYTLFCIVBIF-UHFFFAOYSA-N 0 0 191.186 1.490 50 30 ADEARN COc1cc(C=O)ccc1C#N 90413281 168232044 /nfs/dbraw/zinc/23/20/44/168232044.db2.gz RIKJENUWHKDHIW-UHFFFAOYSA-N 0 0 161.160 1.379 50 30 in-vitro ADEARN COc1cc(CC#N)ccn1 35569998 168232246 /nfs/dbraw/zinc/23/22/46/168232246.db2.gz IUPGFBRREADSGO-UHFFFAOYSA-N 0 0 148.165 1.156 50 30 in-vitro ADEARN COc1cc(C=NO)ccc1O 252364648 168232264 /nfs/dbraw/zinc/23/22/64/168232264.db2.gz RJJVVYVLHWMYAA-UHFFFAOYSA-N 0 0 167.164 1.209 50 30 ADEARN COc1cc(CC#N)ccc1F 14989249 168232377 /nfs/dbraw/zinc/23/23/77/168232377.db2.gz IWBUXMKSIMCUIX-UHFFFAOYSA-N 0 0 165.167 1.900 50 30 in-vitro ADEARN COc1cc(C=O)ccc1OCC#N 1923872 168232636 /nfs/dbraw/zinc/23/26/36/168232636.db2.gz QJUGKRVLMXDQKN-UHFFFAOYSA-N 0 0 191.186 1.410 50 30 biogenic,in-vitro ADEARN COc1cc(CC#N)cc(OC)c1 400318 168232697 /nfs/dbraw/zinc/23/26/97/168232697.db2.gz UUNRWZQWCNTSCV-UHFFFAOYSA-N 0 0 177.203 1.770 50 30 in-vitro ADEARN COc1cc(CC#N)ccc1O 407041 168232777 /nfs/dbraw/zinc/23/27/77/168232777.db2.gz SDVYWMWQCJEYTC-UHFFFAOYSA-N 0 0 163.176 1.467 50 30 in-vitro ADEARN COc1cc(CC#N)ccc1[N+](=O)[O-] 34110190 168232805 /nfs/dbraw/zinc/23/28/05/168232805.db2.gz IDPPRCQJYOEPEJ-UHFFFAOYSA-N 0 0 192.174 1.669 50 30 in-vitro ADEARN COc1cc(C)ccc1C#N 28278662 168232956 /nfs/dbraw/zinc/23/29/56/168232956.db2.gz AFCQKLCTKJQOFR-UHFFFAOYSA-N 0 0 147.177 1.875 50 30 in-vitro ADEARN COc1cc(CC#N)cc(OC)c1O 2528066 168233023 /nfs/dbraw/zinc/23/30/23/168233023.db2.gz UUEJSSNOWXNKAP-UHFFFAOYSA-N 0 0 193.202 1.475 50 30 in-vitro ADEARN COc1cc(C)nc(C)c1C#N 406607 168233167 /nfs/dbraw/zinc/23/31/67/168233167.db2.gz NGIAOBZLHSKRHX-UHFFFAOYSA-N 0 0 162.192 1.579 50 30 ADEARN COc1cc(Cl)c(C#N)cn1 79066655 168233617 /nfs/dbraw/zinc/23/36/17/168233617.db2.gz VEUHIOALPSVHJH-UHFFFAOYSA-N 0 0 168.583 1.615 50 30 in-vitro ADEARN COc1cc(Cl)cnc1C#N 98179684 168233731 /nfs/dbraw/zinc/23/37/31/168233731.db2.gz MJHZFAJEXKQYBT-UHFFFAOYSA-N 0 0 168.583 1.615 50 30 in-vitro ADEARN COc1cc(Cl)nc(C#N)c1 2518227 168234185 /nfs/dbraw/zinc/23/41/85/168234185.db2.gz DGDIAVFIUMNEJB-UHFFFAOYSA-N 0 0 168.583 1.615 50 30 ADEARN COc1cc(N)c(C#N)c(F)c1 116324232 168234943 /nfs/dbraw/zinc/23/49/43/168234943.db2.gz RWFANFVLWPNXIQ-UHFFFAOYSA-N 0 0 166.155 1.288 50 30 ADEARN COc1cc(F)cc(CC#N)c1 16158699 168234994 /nfs/dbraw/zinc/23/49/94/168234994.db2.gz VWYCYRCMXIAREJ-UHFFFAOYSA-N 0 0 165.167 1.900 50 30 in-vitro ADEARN COc1cc(F)cc(F)c1C#N 96028672 168235000 /nfs/dbraw/zinc/23/50/00/168235000.db2.gz MHCGJOLEGDCKQA-UHFFFAOYSA-N 0 0 169.130 1.845 50 30 in-vitro ADEARN COc1cc(F)c(C#N)cc1F 16158110 168235041 /nfs/dbraw/zinc/23/50/41/168235041.db2.gz WQQDILMHKBTFNR-UHFFFAOYSA-N 0 0 169.130 1.845 50 30 in-vitro ADEARN COc1cc(F)ccc1CC#N 14989257 168235245 /nfs/dbraw/zinc/23/52/45/168235245.db2.gz RUIXXRPYOJHKQZ-UHFFFAOYSA-N 0 0 165.167 1.900 50 30 in-vitro ADEARN COc1cc(F)cc(C#N)c1 12471539 168235248 /nfs/dbraw/zinc/23/52/48/168235248.db2.gz GWZXPLKMHPCXDE-UHFFFAOYSA-N 0 0 151.140 1.706 50 30 in-vitro ADEARN COc1cc(F)ccc1C#N 2528599 168235522 /nfs/dbraw/zinc/23/55/22/168235522.db2.gz HGBKZVIQHCUHRI-UHFFFAOYSA-N 0 0 151.140 1.706 50 30 in-vitro ADEARN COc1cc(Cl)ncc1C#N 71289188 168235542 /nfs/dbraw/zinc/23/55/42/168235542.db2.gz QGEATODEGYRNCA-UHFFFAOYSA-N 0 0 168.583 1.615 50 30 in-vitro ADEARN COc1cc(N)c(C#N)cc1Cl 142219916 168235571 /nfs/dbraw/zinc/23/55/71/168235571.db2.gz ORCCGLHAMALPHU-UHFFFAOYSA-N 0 0 182.610 1.802 50 30 in-vitro ADEARN COc1cc(N)c(C#N)cc1[N+](=O)[O-] 72190461 168235589 /nfs/dbraw/zinc/23/55/89/168235589.db2.gz LYDXIVHSGDCURB-UHFFFAOYSA-N 0 0 193.162 1.057 50 30 ADEARN COc1cc(F)c(C#N)cc1OC 2512497 168235690 /nfs/dbraw/zinc/23/56/90/168235690.db2.gz QZKGCLSVCWWARO-UHFFFAOYSA-N 0 0 181.166 1.715 50 30 in-vitro ADEARN COc1cc(N)c([N+](=O)[O-])cc1C#N 116401539 168235696 /nfs/dbraw/zinc/23/56/96/168235696.db2.gz MZSOAOZWWJQCHD-UHFFFAOYSA-N 0 0 193.162 1.057 50 30 in-vitro ADEARN COc1cc(N)c(C#N)cc1OC 154785 168235802 /nfs/dbraw/zinc/23/58/02/168235802.db2.gz BJAYMNUBIULRMF-UHFFFAOYSA-N 0 0 178.191 1.158 50 30 in-vitro ADEARN COc1cc(N)cc(C#N)c1 13352648 168235923 /nfs/dbraw/zinc/23/59/23/168235923.db2.gz FFTOQOKMASMDFH-UHFFFAOYSA-N 0 0 148.165 1.149 50 30 ADEARN COc1cc(N)c(CC#N)cc1OC 75580710 168236117 /nfs/dbraw/zinc/23/61/17/168236117.db2.gz TVRCHSIHBKEBHQ-UHFFFAOYSA-N 0 0 192.218 1.352 50 30 in-vitro ADEARN COc1cc(F)c(F)cc1C#N 12359159 168236247 /nfs/dbraw/zinc/23/62/47/168236247.db2.gz HACKETIBYOIPCJ-UHFFFAOYSA-N 0 0 169.130 1.845 50 30 in-vitro ADEARN COc1cc(F)c(C#N)c(F)c1 2243357 168236328 /nfs/dbraw/zinc/23/63/28/168236328.db2.gz CMGFDVIQHBAJHT-UHFFFAOYSA-N 0 0 169.130 1.845 50 30 ADEARN COc1cc(O)ccc1C#N 13481434 168236976 /nfs/dbraw/zinc/23/69/76/168236976.db2.gz RXUUWXWVOHQXLN-UHFFFAOYSA-N 0 0 149.149 1.272 50 30 in-vitro ADEARN COc1cc(O)cc(C#N)c1 13481509 168237360 /nfs/dbraw/zinc/23/73/60/168237360.db2.gz QBXVEVNURVZFTM-UHFFFAOYSA-N 0 0 149.149 1.272 50 30 in-vitro ADEARN COc1cc(N)ccc1C#N 1661195 168237365 /nfs/dbraw/zinc/23/73/65/168237365.db2.gz KTDRJLRJAHBQDQ-UHFFFAOYSA-N 0 0 148.165 1.149 50 30 in-vitro ADEARN COc1cc(OC)c(C#N)c(OC)c1 388350 168238522 /nfs/dbraw/zinc/23/85/22/168238522.db2.gz GBRHJUMDNWLSCT-UHFFFAOYSA-N 0 0 193.202 1.584 50 30 in-vitro ADEARN COc1cc(OC)c(OC)cc1C#N 492837 168238896 /nfs/dbraw/zinc/23/88/96/168238896.db2.gz QYLMOMNYCPHSJW-UHFFFAOYSA-N 0 0 193.202 1.584 50 30 in-vitro ADEARN COc1cc(OC)cc(/C(C)=N/O)c1 79387680 168239682 /nfs/dbraw/zinc/23/96/82/168239682.db2.gz PFCSYXAOKGKSBA-YRNVUSSQSA-N 0 0 195.218 1.902 50 30 ADEARN COc1cc([N+](=O)[O-])ccc1CC=O 8729792 168240004 /nfs/dbraw/zinc/24/00/04/168240004.db2.gz MLEKROSNZHQSMW-UHFFFAOYSA-N 0 0 195.174 1.345 50 30 ADEARN COc1cc2n[nH]cc2cc1C#N 39089799 168240170 /nfs/dbraw/zinc/24/01/70/168240170.db2.gz MSRRQLSLGWPBTF-UHFFFAOYSA-N 0 0 173.175 1.443 50 30 in-vitro ADEARN COc1cc([N+](=O)[O-])ccc1C#N 1596939 168240233 /nfs/dbraw/zinc/24/02/33/168240233.db2.gz MLIKCKXLGYEGAO-UHFFFAOYSA-N 0 0 178.147 1.475 50 30 in-vitro ADEARN COc1cc2c(cc1C#N)OCO2 238396376 168240650 /nfs/dbraw/zinc/24/06/50/168240650.db2.gz QHTDWXKQLLDGGY-UHFFFAOYSA-N 0 0 177.159 1.296 50 30 ADEARN COc1cc2c(cc1OC)[C@@H](C#N)C2 1564833 168240740 /nfs/dbraw/zinc/24/07/40/168240740.db2.gz HJTHVTHXHHFXMJ-MRVPVSSYSA-N 0 0 189.214 1.867 50 30 in-vitro ADEARN COc1cc2c(cc1OC)[C@H](C#N)C2 3848198 168240790 /nfs/dbraw/zinc/24/07/90/168240790.db2.gz HJTHVTHXHHFXMJ-QMMMGPOBSA-N 0 0 189.214 1.867 50 30 in-vitro ADEARN COc1ccc(/C(N)=N/O)cc1C 37734089 168241967 /nfs/dbraw/zinc/24/19/67/168241967.db2.gz MNXSZAWBGTXQAF-UHFFFAOYSA-N 0 0 180.207 1.098 50 30 ADEARN COc1ccc(/C(C)=N/O)cc1O 4530681 168242114 /nfs/dbraw/zinc/24/21/14/168242114.db2.gz SBTRTFJECLENDF-UXBLZVDNSA-N 0 0 181.191 1.599 50 30 ADEARN COc1ccc(/C(C)=N\O)cc1 12410519 168242205 /nfs/dbraw/zinc/24/22/05/168242205.db2.gz XXOHMWCSTKXDLH-YFHOEESVSA-N 0 0 165.192 1.893 50 30 ADEARN COc1ccc(/C(C)=N/O)cc1 100224603 168242632 /nfs/dbraw/zinc/24/26/32/168242632.db2.gz XXOHMWCSTKXDLH-JXMROGBWSA-N 0 0 165.192 1.893 50 30 ADEARN COc1ccc(/C(C)=N/O)c(OC)c1 4947975 168242713 /nfs/dbraw/zinc/24/27/13/168242713.db2.gz OBCGXYPKGONMMZ-YRNVUSSQSA-N 0 0 195.218 1.902 50 30 ADEARN COc1ccc(/C(C)=N/O)c(O)c1 169459371 168242869 /nfs/dbraw/zinc/24/28/69/168242869.db2.gz GQUJORHZPLENMC-UXBLZVDNSA-N 0 0 181.191 1.599 50 30 ADEARN COc1ccc(/C(C)=N\O)cc1OC 15923727 168243013 /nfs/dbraw/zinc/24/30/13/168243013.db2.gz ILXJZPXGWURHNZ-XFFZJAGNSA-N 0 0 195.218 1.902 50 30 ADEARN COc1ccc(/C(C)=N/O)cc1OC 100016467 168243363 /nfs/dbraw/zinc/24/33/63/168243363.db2.gz ILXJZPXGWURHNZ-YRNVUSSQSA-N 0 0 195.218 1.902 50 30 ADEARN COc1ccc(C#N)cc1O 2579271 168243716 /nfs/dbraw/zinc/24/37/16/168243716.db2.gz ASQHIJLQYYFUDN-UHFFFAOYSA-N 0 0 149.149 1.272 50 30 in-vitro ADEARN COc1ccc(C(=O)C#N)cc1 85910395 168243747 /nfs/dbraw/zinc/24/37/47/168243747.db2.gz JIMIZSCETMDNEU-UHFFFAOYSA-N 0 0 161.160 1.401 50 30 in-vitro ADEARN COc1ccc(C#N)c(F)c1 2566481 168243841 /nfs/dbraw/zinc/24/38/41/168243841.db2.gz HWKUZTFIZATJPM-UHFFFAOYSA-N 0 0 151.140 1.706 50 30 ADEARN COc1ccc(C#N)c(F)c1F 2586045 168243862 /nfs/dbraw/zinc/24/38/62/168243862.db2.gz WCUIDHSEDJPJKI-UHFFFAOYSA-N 0 0 169.130 1.845 50 30 in-vitro ADEARN COc1ccc(C#N)cc1C 34108788 168243870 /nfs/dbraw/zinc/24/38/70/168243870.db2.gz NMVJHSDSGDKQIR-UHFFFAOYSA-N 0 0 147.177 1.875 50 30 in-vitro ADEARN COc1ccc(C#N)cc1[N+](=O)[O-] 166771 168243936 /nfs/dbraw/zinc/24/39/36/168243936.db2.gz ACAYRJJVKPMSIS-UHFFFAOYSA-N 0 0 178.147 1.475 50 30 in-vitro ADEARN COc1ccc(C#N)cc1OC 336934 168243988 /nfs/dbraw/zinc/24/39/88/168243988.db2.gz OSEQIDSFSBWXRE-UHFFFAOYSA-N 0 0 163.176 1.575 50 30 in-vitro ADEARN COc1ccc(/C=N/O)cc1O 100806471 168244101 /nfs/dbraw/zinc/24/41/01/168244101.db2.gz OFECAPSGCJMTFT-WEVVVXLNSA-N 0 0 167.164 1.209 50 30 ADEARN COc1ccc(C#N)c(OC)c1 3861193 168244138 /nfs/dbraw/zinc/24/41/38/168244138.db2.gz RYRZSQQELLQCMZ-UHFFFAOYSA-N 0 0 163.176 1.575 50 30 in-vitro ADEARN COc1ccc(C(=O)CC#N)cc1 95600 168244210 /nfs/dbraw/zinc/24/42/10/168244210.db2.gz IKEPUFCALLUUBC-UHFFFAOYSA-N 0 0 175.187 1.792 50 30 biogenic,in-vitro ADEARN COc1ccc(C#N)c(O)c1 11949822 168244254 /nfs/dbraw/zinc/24/42/54/168244254.db2.gz FDRYADKKCJHYJU-UHFFFAOYSA-N 0 0 149.149 1.272 50 30 in-vitro ADEARN COc1ccc(C#N)cc1N 26839484 168244281 /nfs/dbraw/zinc/24/42/81/168244281.db2.gz MAYBZGKWHOVSAQ-UHFFFAOYSA-N 0 0 148.165 1.149 50 30 in-vitro ADEARN COc1ccc(C#N)c([N+](=O)[O-])c1 1744435 168244322 /nfs/dbraw/zinc/24/43/22/168244322.db2.gz UUYPUFCWSUBTFP-UHFFFAOYSA-N 0 0 178.147 1.475 50 30 in-vitro ADEARN COc1ccc(C#CCO)cc1F 37470666 168244339 /nfs/dbraw/zinc/24/43/39/168244339.db2.gz JDFSYUPMGPHLGR-UHFFFAOYSA-N 0 0 180.178 1.178 50 30 ADEARN COc1ccc(C#N)c(N)c1C 90530339 168244341 /nfs/dbraw/zinc/24/43/41/168244341.db2.gz CDZMIQSRVJVDFS-UHFFFAOYSA-N 0 0 162.192 1.458 50 30 in-vitro ADEARN COc1ccc(C#N)c(Cl)n1 63110942 168244349 /nfs/dbraw/zinc/24/43/49/168244349.db2.gz CGBVKUXNDZFPJQ-UHFFFAOYSA-N 0 0 168.583 1.615 50 30 ADEARN COc1ccc(C#N)cc1 159092 168244441 /nfs/dbraw/zinc/24/44/41/168244441.db2.gz XDJAAZYHCCRJOK-UHFFFAOYSA-N 0 0 133.150 1.567 50 30 in-vitro ADEARN COc1ccc(C(=O)CC#N)cc1F 2579787 168244475 /nfs/dbraw/zinc/24/44/75/168244475.db2.gz REMCCUSJDGHABW-UHFFFAOYSA-N 0 0 193.177 1.931 50 30 ADEARN COc1ccc(/C=N/O)c(OC)c1 100026341 168244515 /nfs/dbraw/zinc/24/45/15/168244515.db2.gz SFDRVCQSVTYHLU-UXBLZVDNSA-N 0 0 181.191 1.512 50 30 in-vitro ADEARN COc1ccc(C#N)cc1OC(C)=O 12364591 168244546 /nfs/dbraw/zinc/24/45/46/168244546.db2.gz SYJPYEPVHDBQFL-UHFFFAOYSA-N 0 0 191.186 1.492 50 30 ADEARN COc1ccc(C#N)cc1C=O 38415920 168244580 /nfs/dbraw/zinc/24/45/80/168244580.db2.gz HJDXZGCTGAWUFZ-UHFFFAOYSA-N 0 0 161.160 1.379 50 30 ADEARN COc1ccc(C#N)c(N)c1Cl 255190544 168244585 /nfs/dbraw/zinc/24/45/85/168244585.db2.gz XXCZWYZDFDGFHQ-UHFFFAOYSA-N 0 0 182.610 1.802 50 30 ADEARN COc1ccc(C#N)c(OC)c1OC 155178 168244625 /nfs/dbraw/zinc/24/46/25/168244625.db2.gz YCSGHMDKBZNXJC-UHFFFAOYSA-N 0 0 193.202 1.584 50 30 ADEARN COc1ccc(/C=N/O)cc1OC 12406777 168244769 /nfs/dbraw/zinc/24/47/69/168244769.db2.gz LHZIVRAMZJJLAP-UXBLZVDNSA-N 0 0 181.191 1.512 50 30 in-vitro ADEARN COc1ccc(C#N)c(C)c1 2580672 168244783 /nfs/dbraw/zinc/24/47/83/168244783.db2.gz PXAQQUKODRZAOZ-UHFFFAOYSA-N 0 0 147.177 1.875 50 30 in-vitro ADEARN COc1ccc(C(=O)C/C=N/O)cc1 6490625 168244790 /nfs/dbraw/zinc/24/47/90/168244790.db2.gz FAXFBDZYCOLREL-YRNVUSSQSA-N 0 0 193.202 1.728 50 30 ADEARN COc1ccc(C#N)cc1C#N 2509859 168244814 /nfs/dbraw/zinc/24/48/14/168244814.db2.gz FKYJRTADEPVQIT-UHFFFAOYSA-N 0 0 158.160 1.439 50 30 ADEARN COc1ccc(/C=N/O)cc1F 82237775 168245024 /nfs/dbraw/zinc/24/50/24/168245024.db2.gz LJRZZXMAQHVVSC-BJMVGYQFSA-N 0 0 169.155 1.642 50 30 in-vitro ADEARN COc1ccc(C#N)c(C)n1 34142102 168245030 /nfs/dbraw/zinc/24/50/30/168245030.db2.gz ZDVDVDYVVWUZAP-UHFFFAOYSA-N 0 0 148.165 1.270 50 30 in-vitro ADEARN COc1ccc(C#N)cc1F 1504246 168245037 /nfs/dbraw/zinc/24/50/37/168245037.db2.gz FEEOVAOEPGQDTJ-UHFFFAOYSA-N 0 0 151.140 1.706 50 30 in-vitro ADEARN COc1ccc(/C=N/O)cc1 12341485 168245067 /nfs/dbraw/zinc/24/50/67/168245067.db2.gz FXOSHPAYNZBSFO-RMKNXTFCSA-N 0 0 151.165 1.503 50 30 in-vitro ADEARN COc1ccc(C#CCO)cc1 21995677 168245104 /nfs/dbraw/zinc/24/51/04/168245104.db2.gz SUSLWESCFPXNRH-UHFFFAOYSA-N 0 0 162.188 1.039 50 30 in-vitro ADEARN COc1ccc(C#N)c(CO)c1C 75496466 168245121 /nfs/dbraw/zinc/24/51/21/168245121.db2.gz WPVQEHLBXLSHGY-UHFFFAOYSA-N 0 0 177.203 1.368 50 30 ADEARN COc1ccc(C#N)c(N)c1 15780493 168245149 /nfs/dbraw/zinc/24/51/49/168245149.db2.gz AUCDLHDDGNGDHD-UHFFFAOYSA-N 0 0 148.165 1.149 50 30 in-vitro ADEARN COc1ccc(C)cc1C#N 2580673 168245847 /nfs/dbraw/zinc/24/58/47/168245847.db2.gz MYOASWSDRGHGLN-UHFFFAOYSA-N 0 0 147.177 1.875 50 30 in-vitro ADEARN COc1ccc(C(C)=O)cc1CC#N 3338686 168245889 /nfs/dbraw/zinc/24/58/89/168245889.db2.gz VPXDJSHZSNQEKJ-UHFFFAOYSA-N 0 0 189.214 1.964 50 30 in-vitro ADEARN COc1ccc(C(C)=O)cc1C#N 32006824 168245962 /nfs/dbraw/zinc/24/59/62/168245962.db2.gz CDBKJNSVIXFOJE-UHFFFAOYSA-N 0 0 175.187 1.769 50 30 ADEARN COc1ccc(C(=O)[C@H](F)C#N)cc1 63110854 168246021 /nfs/dbraw/zinc/24/60/21/168246021.db2.gz VOQAUBMZINIKIQ-SECBINFHSA-N 0 0 193.177 1.740 50 30 in-vitro ADEARN COc1ccc(C(=O)[C@@H](F)C#N)cc1 63110855 168246460 /nfs/dbraw/zinc/24/64/60/168246460.db2.gz VOQAUBMZINIKIQ-VIFPVBQESA-N 0 0 193.177 1.740 50 30 in-vitro ADEARN COc1ccc(C(C=O)=CO)cc1 100000511 168246648 /nfs/dbraw/zinc/24/66/48/168246648.db2.gz SXPCHOYAUFFORX-UHFFFAOYSA-N 0 0 178.187 1.177 50 30 in-vitro ADEARN COc1ccc(C=NO)cc1 242495158 168247026 /nfs/dbraw/zinc/24/70/26/168247026.db2.gz FXOSHPAYNZBSFO-UHFFFAOYSA-N 0 0 151.165 1.503 50 30 ADEARN COc1ccc(C=NO)cc1OC 242548286 168247338 /nfs/dbraw/zinc/24/73/38/168247338.db2.gz LHZIVRAMZJJLAP-UHFFFAOYSA-N 0 0 181.191 1.512 50 30 ADEARN COc1ccc(C=NO)c(OC)c1 254500140 168247422 /nfs/dbraw/zinc/24/74/22/168247422.db2.gz SFDRVCQSVTYHLU-UHFFFAOYSA-N 0 0 181.191 1.512 50 30 ADEARN COc1ccc(C/C=N/O)c(O)c1 261494157 168247547 /nfs/dbraw/zinc/24/75/47/168247547.db2.gz RFPWPUKIDFPPBL-BJMVGYQFSA-N 0 0 181.191 1.403 50 30 ADEARN COc1ccc(C=O)c(OCC#N)c1 40432947 168247803 /nfs/dbraw/zinc/24/78/03/168247803.db2.gz BHKKDSGICFMWIU-UHFFFAOYSA-N 0 0 191.186 1.410 50 30 in-vitro ADEARN COc1ccc(C=O)c(C#N)c1 37594114 168248217 /nfs/dbraw/zinc/24/82/17/168248217.db2.gz KEDMRUNNPUDXOQ-UHFFFAOYSA-N 0 0 161.160 1.379 50 30 in-vitro ADEARN COc1ccc(C2=NOC(=O)C2)cc1 100137487 168248386 /nfs/dbraw/zinc/24/83/86/168248386.db2.gz QTBSYAAYOGYCLP-UHFFFAOYSA-N 0 0 191.186 1.346 50 30 ADEARN COc1ccc(CC#N)cc1 157051 168248611 /nfs/dbraw/zinc/24/86/11/168248611.db2.gz PACGLQCRGWFBJH-UHFFFAOYSA-N 0 0 147.177 1.761 50 30 in-vitro ADEARN COc1ccc(CC#N)cc1OC 155251 168248753 /nfs/dbraw/zinc/24/87/53/168248753.db2.gz ASLSUMISAQDOOB-UHFFFAOYSA-N 0 0 177.203 1.770 50 30 in-vitro ADEARN COc1ccc(CC#N)cc1[N+](=O)[O-] 20561776 168248812 /nfs/dbraw/zinc/24/88/12/168248812.db2.gz JKDVPWJWKGREOL-UHFFFAOYSA-N 0 0 192.174 1.669 50 30 in-vitro ADEARN COc1ccc(CC=O)cc1 2581183 168249028 /nfs/dbraw/zinc/24/90/28/168249028.db2.gz NRIVMXXOUOBRAG-UHFFFAOYSA-N 0 0 150.177 1.437 50 30 in-vitro ADEARN COc1ccc(C=O)cc1OCC#N 3261556 168249189 /nfs/dbraw/zinc/24/91/89/168249189.db2.gz VOUUVZNPIXFWBT-UHFFFAOYSA-N 0 0 191.186 1.410 50 30 ADEARN COc1ccc(CC#N)cc1O 75545628 168249202 /nfs/dbraw/zinc/24/92/02/168249202.db2.gz YAIONKMWQNEDJU-UHFFFAOYSA-N 0 0 163.176 1.467 50 30 in-vitro ADEARN COc1ccc(C=O)cc1C#N 71372565 168249284 /nfs/dbraw/zinc/24/92/84/168249284.db2.gz DNIULCZQFGZTRF-UHFFFAOYSA-N 0 0 161.160 1.379 50 30 in-vitro ADEARN COc1ccc(CC#N)cn1 39051329 168249325 /nfs/dbraw/zinc/24/93/25/168249325.db2.gz RGHZXZCNIZIVGY-UHFFFAOYSA-N 0 0 148.165 1.156 50 30 in-vitro ADEARN COc1ccc(CCC(=O)NO)cc1 19423544 168249326 /nfs/dbraw/zinc/24/93/26/168249326.db2.gz YPKVKEDNKOLIAA-UHFFFAOYSA-N 0 0 195.218 1.133 50 30 in-vitro ADEARN COc1ccc(CC#N)c(F)c1 14989254 168249345 /nfs/dbraw/zinc/24/93/45/168249345.db2.gz OKPZYRPNHFQVMZ-UHFFFAOYSA-N 0 0 165.167 1.900 50 30 in-vitro ADEARN COc1ccc(CC#N)nc1 39050879 168249502 /nfs/dbraw/zinc/24/95/02/168249502.db2.gz QAYAOQFXJDGJCW-UHFFFAOYSA-N 0 0 148.165 1.156 50 30 in-vitro ADEARN COc1ccc(CC#N)cc1N 39136001 168249777 /nfs/dbraw/zinc/24/97/77/168249777.db2.gz YUIWQPIVNWVTOU-UHFFFAOYSA-N 0 0 162.192 1.343 50 30 in-vitro ADEARN COc1ccc(CC(C#N)C#N)cc1 169671 168249876 /nfs/dbraw/zinc/24/98/76/168249876.db2.gz COBXCBXJIZCGGM-UHFFFAOYSA-N 0 0 186.214 1.901 50 30 ADEARN COc1ccc(CC#N)c([N+](=O)[O-])c1 14982952 168249910 /nfs/dbraw/zinc/24/99/10/168249910.db2.gz GFFVSMHCRCHFEI-UHFFFAOYSA-N 0 0 192.174 1.669 50 30 in-vitro ADEARN COc1ccc(CC=O)cc1OC 2581086 168249970 /nfs/dbraw/zinc/24/99/70/168249970.db2.gz RIVVYJWUHXMGSK-UHFFFAOYSA-N 0 0 180.203 1.445 50 30 in-vitro ADEARN COc1ccc(CC#N)cc1F 2390021 168250037 /nfs/dbraw/zinc/25/00/37/168250037.db2.gz OFCMGCZEFVKTAN-UHFFFAOYSA-N 0 0 165.167 1.900 50 30 in-vitro ADEARN COc1ccc(CCC=O)cc1F 60710517 168250052 /nfs/dbraw/zinc/25/00/52/168250052.db2.gz DBBXHIAQLCCJFI-UHFFFAOYSA-N 0 0 182.194 1.966 50 30 in-vitro ADEARN COc1ccc(CCC=O)cc1 2568153 168250083 /nfs/dbraw/zinc/25/00/83/168250083.db2.gz ZOXCMZXXNOSBHU-UHFFFAOYSA-N 0 0 164.204 1.827 50 30 in-vitro ADEARN COc1ccc(C=O)cc1CC#N 225393647 168250149 /nfs/dbraw/zinc/25/01/49/168250149.db2.gz GZHBVJUDRTZITK-UHFFFAOYSA-N 0 0 175.187 1.574 50 30 ADEARN COc1ccc(COC[C@@H]2CO2)cc1 152441 168250660 /nfs/dbraw/zinc/25/06/60/168250660.db2.gz QWWVSLBMMUDNTB-LLVKDONJSA-N 0 0 194.230 1.611 50 30 in-vitro ADEARN COc1ccc(COCC=O)cc1 38392069 168250693 /nfs/dbraw/zinc/25/06/93/168250693.db2.gz RXPADMCZLGKHAS-UHFFFAOYSA-N 0 0 180.203 1.411 50 30 ADEARN COc1ccc(C[C@@H]2CO2)cc1 2005410 168250731 /nfs/dbraw/zinc/25/07/31/168250731.db2.gz CLOGCPPDCZMWGQ-SNVBAGLBSA-N 0 0 164.204 1.637 50 30 biogenic,in-vitro ADEARN COc1ccc(COC[C@H]2CO2)cc1 152438 168250735 /nfs/dbraw/zinc/25/07/35/168250735.db2.gz QWWVSLBMMUDNTB-NSHDSACASA-N 0 0 194.230 1.611 50 30 in-vitro ADEARN COc1ccc(CNCC#N)cc1 20045931 168250848 /nfs/dbraw/zinc/25/08/48/168250848.db2.gz YLTXKLKHLKFNLB-UHFFFAOYSA-N 0 0 176.219 1.308 50 30 in-vitro ADEARN COc1ccc(COCC#N)cc1 19965650 168250917 /nfs/dbraw/zinc/25/09/17/168250917.db2.gz OAWHYIVCYBJQAP-UHFFFAOYSA-N 0 0 177.203 1.735 50 30 in-vitro ADEARN COc1ccc(C[C@H]2CO2)cc1 2005408 168251616 /nfs/dbraw/zinc/25/16/16/168251616.db2.gz CLOGCPPDCZMWGQ-JTQLQIEISA-N 0 0 164.204 1.637 50 30 biogenic,in-vitro ADEARN COc1ccc(F)cc1C#N 403448 168252083 /nfs/dbraw/zinc/25/20/83/168252083.db2.gz XNCVSNKXADJGOG-UHFFFAOYSA-N 0 0 151.140 1.706 50 30 in-vitro ADEARN COc1ccc(F)c(CC#N)c1 14989253 168252184 /nfs/dbraw/zinc/25/21/84/168252184.db2.gz QSPYWCDXOCAMGL-UHFFFAOYSA-N 0 0 165.167 1.900 50 30 in-vitro ADEARN COc1ccc(F)c(C#N)c1 2512362 168252237 /nfs/dbraw/zinc/25/22/37/168252237.db2.gz VBZLRHYLNXWZIU-UHFFFAOYSA-N 0 0 151.140 1.706 50 30 in-vitro ADEARN COc1ccc(F)c(F)c1C#N 2528401 168252347 /nfs/dbraw/zinc/25/23/47/168252347.db2.gz AOINHYTZCDVZGW-UHFFFAOYSA-N 0 0 169.130 1.845 50 30 ADEARN COc1ccc(Cl)nc1CC#N 95218232 168252438 /nfs/dbraw/zinc/25/24/38/168252438.db2.gz USWFOQPAIRSGAF-UHFFFAOYSA-N 0 0 182.610 1.810 50 30 in-vitro ADEARN COc1ccc(F)c(C#N)c1F 2527825 168253184 /nfs/dbraw/zinc/25/31/84/168253184.db2.gz BXVCAGRBLOMHBH-UHFFFAOYSA-N 0 0 169.130 1.845 50 30 ADEARN COc1ccc(Cl)cc1C#CCO 37470437 168253246 /nfs/dbraw/zinc/25/32/46/168253246.db2.gz NQXOVRWLXJSXAH-UHFFFAOYSA-N 0 0 196.633 1.692 50 30 in-vitro ADEARN COc1ccc(F)cc1CC#N 1732075 168253320 /nfs/dbraw/zinc/25/33/20/168253320.db2.gz BHJFTJPFOVONOM-UHFFFAOYSA-N 0 0 165.167 1.900 50 30 ADEARN COc1ccc(F)cc1[C@H]1CO1 41168156 168253603 /nfs/dbraw/zinc/25/36/03/168253603.db2.gz ULRNCTGIUAGBCD-SECBINFHSA-N 0 0 168.167 1.906 50 30 in-vitro ADEARN COc1ccc(N)cc1C#N 3076636 168253891 /nfs/dbraw/zinc/25/38/91/168253891.db2.gz BZNMIDYUSWEPOM-UHFFFAOYSA-N 0 0 148.165 1.149 50 30 in-vitro ADEARN COc1ccc(F)cc1[C@@H]1CO1 41168155 168254067 /nfs/dbraw/zinc/25/40/67/168254067.db2.gz ULRNCTGIUAGBCD-VIFPVBQESA-N 0 0 168.167 1.906 50 30 in-vitro ADEARN COc1ccc(NC(=O)CS)cc1 111789 168254229 /nfs/dbraw/zinc/25/42/29/168254229.db2.gz NIVCBNLRTZSKJW-UHFFFAOYSA-N 0 0 197.259 1.564 50 30 ADEARN COc1ccc(N)c(C#N)c1 13352625 168254674 /nfs/dbraw/zinc/25/46/74/168254674.db2.gz SRWMPAZUWXLIPG-UHFFFAOYSA-N 0 0 148.165 1.149 50 30 in-vitro ADEARN COc1ccc(NC(=O)CC#N)cc1 3883649 168254960 /nfs/dbraw/zinc/25/49/60/168254960.db2.gz VFDUTASVNHKUJM-UHFFFAOYSA-N 0 0 190.202 1.547 50 30 in-vitro ADEARN COc1ccc(NCC#N)cc1 1613214 168255413 /nfs/dbraw/zinc/25/54/13/168255413.db2.gz OWNQIZJEBGJLSW-UHFFFAOYSA-N 0 0 162.192 1.631 50 30 ADEARN COc1ccc(NC(C)=O)cc1C#N 3075858 168255485 /nfs/dbraw/zinc/25/54/85/168255485.db2.gz FFPZXFOMZFPDKH-UHFFFAOYSA-N 0 0 190.202 1.525 50 30 ADEARN COc1ccc(OC)c([C@@H]2CO2)c1 19730681 168255692 /nfs/dbraw/zinc/25/56/92/168255692.db2.gz LIDCSATVCNIHNS-JTQLQIEISA-N 0 0 180.203 1.775 50 30 ADEARN COc1ccc(OC[C@H]2CO2)cc1 162760 168255812 /nfs/dbraw/zinc/25/58/12/168255812.db2.gz AVWGFHZLPMLKBL-JTQLQIEISA-N 0 0 180.203 1.473 50 30 in-vitro ADEARN COc1ccc(OCCC#N)cc1 2685696 168256118 /nfs/dbraw/zinc/25/61/18/168256118.db2.gz DTAWFMRIHNITFA-UHFFFAOYSA-N 0 0 177.203 1.988 50 30 in-vitro ADEARN COc1ccc(OC[C@@H]2CO2)cc1 162761 168256249 /nfs/dbraw/zinc/25/62/49/168256249.db2.gz AVWGFHZLPMLKBL-SNVBAGLBSA-N 0 0 180.203 1.473 50 30 in-vitro ADEARN COc1ccc([C@@H](C)C=O)cc1 5641389 168256267 /nfs/dbraw/zinc/25/62/67/168256267.db2.gz JDZPCXLQZLJIPR-QMMMGPOBSA-N 0 0 164.204 1.998 50 30 in-vitro ADEARN COc1ccc([C@@H](C#N)CCO)cc1 16697356 168256435 /nfs/dbraw/zinc/25/64/35/168256435.db2.gz WXFNCKHGVOJPLP-SNVBAGLBSA-N 0 0 191.230 1.685 50 30 ADEARN COc1ccc([C@@H](C#N)C(C)=O)cc1 254400 168256481 /nfs/dbraw/zinc/25/64/81/168256481.db2.gz RCHYZFMBSVFQPT-NSHDSACASA-N 0 0 189.214 1.891 50 30 biogenic,in-vitro ADEARN COc1ccc([C@@H](C#N)C=O)cc1 5513398 168256620 /nfs/dbraw/zinc/25/66/20/168256620.db2.gz OVPJJTPUGRLNMG-VIFPVBQESA-N 0 0 175.187 1.501 50 30 ADEARN COc1ccc(OCC#N)c(C=O)c1 2576486 168256691 /nfs/dbraw/zinc/25/66/91/168256691.db2.gz ALXDZWOFWIALGS-UHFFFAOYSA-N 0 0 191.186 1.410 50 30 in-vitro ADEARN COc1ccc(OCC#N)cc1 2146992 168256717 /nfs/dbraw/zinc/25/67/17/168256717.db2.gz SNADCCRKYFVIEJ-UHFFFAOYSA-N 0 0 163.176 1.598 50 30 in-vitro ADEARN COc1ccc(OC)c([C@H]2CO2)c1 19730682 168256986 /nfs/dbraw/zinc/25/69/86/168256986.db2.gz LIDCSATVCNIHNS-SNVBAGLBSA-N 0 0 180.203 1.775 50 30 ADEARN COc1ccc(OCC=O)cc1 1696960 168257011 /nfs/dbraw/zinc/25/70/11/168257011.db2.gz CUMIGPPRWNRSMW-UHFFFAOYSA-N 0 0 166.176 1.273 50 30 ADEARN COc1ccc([C@@H](C#N)N(C)C)cc1 19934338 168257015 /nfs/dbraw/zinc/25/70/15/168257015.db2.gz VJYSDMGMWKNVFC-LLVKDONJSA-N 0 0 190.246 1.821 50 30 ADEARN COc1ccc(OC)c(CC#N)c1 2565988 168257026 /nfs/dbraw/zinc/25/70/26/168257026.db2.gz DBKDGRJAFWDOOJ-UHFFFAOYSA-N 0 0 177.203 1.770 50 30 in-vitro ADEARN COc1ccc([C@@H](N)C#N)c(OC)c1 20175947 168257696 /nfs/dbraw/zinc/25/76/96/168257696.db2.gz AYKGQQKLQZERIA-VIFPVBQESA-N 0 0 192.218 1.227 50 30 in-vitro ADEARN COc1ccc([C@@H]2CO2)cc1F 19476790 168258171 /nfs/dbraw/zinc/25/81/71/168258171.db2.gz GFIMPLNCBXJOJS-VIFPVBQESA-N 0 0 168.167 1.906 50 30 in-vitro ADEARN COc1ccc([C@@H]2CO2)cc1 2041814 168258236 /nfs/dbraw/zinc/25/82/36/168258236.db2.gz ARHIWOBUUAPVTB-VIFPVBQESA-N 0 0 150.177 1.767 50 30 in-vitro ADEARN COc1ccc([C@@H](N)C#N)cc1 20173417 168258331 /nfs/dbraw/zinc/25/83/31/168258331.db2.gz SKNIWUSHIRPONJ-VIFPVBQESA-N 0 0 162.192 1.219 50 30 in-vitro ADEARN COc1ccc([C@H]2CO2)cc1 1698437 168258783 /nfs/dbraw/zinc/25/87/83/168258783.db2.gz ARHIWOBUUAPVTB-SECBINFHSA-N 0 0 150.177 1.767 50 30 in-vitro ADEARN COc1ccc([C@H](C#N)N(C)C)cc1 19934340 168258835 /nfs/dbraw/zinc/25/88/35/168258835.db2.gz VJYSDMGMWKNVFC-NSHDSACASA-N 0 0 190.246 1.821 50 30 ADEARN COc1ccc([C@H](C#N)CCO)cc1 16697355 168258890 /nfs/dbraw/zinc/25/88/90/168258890.db2.gz WXFNCKHGVOJPLP-JTQLQIEISA-N 0 0 191.230 1.685 50 30 ADEARN COc1ccc([C@H]2CO2)cc1F 19476791 168258992 /nfs/dbraw/zinc/25/89/92/168258992.db2.gz GFIMPLNCBXJOJS-SECBINFHSA-N 0 0 168.167 1.906 50 30 in-vitro ADEARN COc1ccc([C@H](N)C#N)cc1 20173419 168259098 /nfs/dbraw/zinc/25/90/98/168259098.db2.gz SKNIWUSHIRPONJ-SECBINFHSA-N 0 0 162.192 1.219 50 30 in-vitro ADEARN COc1ccc([C@H](C#N)C=O)cc1 34540537 168259101 /nfs/dbraw/zinc/25/91/01/168259101.db2.gz OVPJJTPUGRLNMG-SECBINFHSA-N 0 0 175.187 1.501 50 30 ADEARN COc1ccc([C@H](C#N)C(C)=O)cc1 254394 168259118 /nfs/dbraw/zinc/25/91/18/168259118.db2.gz RCHYZFMBSVFQPT-LLVKDONJSA-N 0 0 189.214 1.891 50 30 biogenic,in-vitro ADEARN COc1ccc([C@H](C)C=O)cc1 1680787 168259350 /nfs/dbraw/zinc/25/93/50/168259350.db2.gz JDZPCXLQZLJIPR-MRVPVSSYSA-N 0 0 164.204 1.998 50 30 in-vitro ADEARN COc1ccc([C@H](N)C#N)c(OC)c1 20175949 168259934 /nfs/dbraw/zinc/25/99/34/168259934.db2.gz AYKGQQKLQZERIA-SECBINFHSA-N 0 0 192.218 1.227 50 30 in-vitro ADEARN COc1ccc([N+](=O)[O-])c(C#N)c1 1558550 168260402 /nfs/dbraw/zinc/26/04/02/168260402.db2.gz GCXTYFJQZDWUNU-UHFFFAOYSA-N 0 0 178.147 1.475 50 30 in-vitro ADEARN COc1ccc([N+](=O)[O-])cc1C#N 5733571 168260457 /nfs/dbraw/zinc/26/04/57/168260457.db2.gz LTYIIDMVVUWOGP-UHFFFAOYSA-N 0 0 178.147 1.475 50 30 in-vitro ADEARN COc1ccc([N+](=O)[O-])c(CC#N)n1 14985948 168260612 /nfs/dbraw/zinc/26/06/12/168260612.db2.gz KOOPAOCWSWOMQI-UHFFFAOYSA-N 0 0 193.162 1.064 50 30 in-vitro ADEARN COc1ccc([N+](=O)[O-])c(CC#N)c1 2513840 168260693 /nfs/dbraw/zinc/26/06/93/168260693.db2.gz AAPROLSGJIZKSF-UHFFFAOYSA-N 0 0 192.174 1.669 50 30 in-vitro ADEARN COc1ccc2c(c1)C(=O)/C(=N\O)C2 17128773 168261396 /nfs/dbraw/zinc/26/13/96/168261396.db2.gz BNMBBZNFBBNMDD-LUAWRHEFSA-N 0 0 191.186 1.264 50 30 ADEARN COc1ccc2c(c1)C(=O)C(=NO)C2 242425527 168261859 /nfs/dbraw/zinc/26/18/59/168261859.db2.gz BNMBBZNFBBNMDD-UHFFFAOYSA-N 0 0 191.186 1.264 50 30 ADEARN COc1ccc2c(c1)C(=O)/C(=N/O)C2 100543354 168261895 /nfs/dbraw/zinc/26/18/95/168261895.db2.gz BNMBBZNFBBNMDD-PKNBQFBNSA-N 0 0 191.186 1.264 50 30 ADEARN COc1ccc2c(c1)C=CC2=O 85221366 168262124 /nfs/dbraw/zinc/26/21/24/168262124.db2.gz RUBAXSSGWHONDJ-UHFFFAOYSA-N 0 0 160.172 1.905 50 30 ADEARN COc1ccc2c(c1)C/C(=N\O)C2=O 16997860 168262479 /nfs/dbraw/zinc/26/24/79/168262479.db2.gz RYSYQAKPMLRTDL-PKNBQFBNSA-N 0 0 191.186 1.264 50 30 ADEARN COc1ccc2c(c1)OC/C2=N\O 5124163 168263351 /nfs/dbraw/zinc/26/33/51/168263351.db2.gz YYHALSQIUVXMSN-CSKARUKUSA-N 0 0 179.175 1.266 50 30 biogenic ADEARN COc1ccc2ncc(C#N)c(N)c2c1 32500787 168266943 /nfs/dbraw/zinc/26/69/43/168266943.db2.gz OSPCHJAJNLPMKV-UHFFFAOYSA-N 0 0 199.213 1.697 50 30 ADEARN COc1ccc2[nH]c(CC#N)nc2c1 34541185 168266977 /nfs/dbraw/zinc/26/69/77/168266977.db2.gz OYWGPHBMKLNVKU-UHFFFAOYSA-N 0 0 187.202 1.638 50 30 ADEARN COc1cccc(/C=N/O)c1 100237488 168267283 /nfs/dbraw/zinc/26/72/83/168267283.db2.gz VDCBJAPSEUTPTQ-RMKNXTFCSA-N 0 0 151.165 1.503 50 30 in-vitro ADEARN COc1cccc(C)c1C#N 32189391 168267303 /nfs/dbraw/zinc/26/73/03/168267303.db2.gz ZZZIUEZLZGDVBG-UHFFFAOYSA-N 0 0 147.177 1.875 50 30 in-vitro ADEARN COc1cccc(C#N)c1F 21304519 168267422 /nfs/dbraw/zinc/26/74/22/168267422.db2.gz MTZXEJOKWAFGGH-UHFFFAOYSA-N 0 0 151.140 1.706 50 30 in-vitro ADEARN COc1cccc(/C(C)=N/O)c1 19505248 168267536 /nfs/dbraw/zinc/26/75/36/168267536.db2.gz PHQAPZHVNJXUSH-JXMROGBWSA-N 0 0 165.192 1.893 50 30 ADEARN COc1cccc(CC#N)c1O 1565888 168267541 /nfs/dbraw/zinc/26/75/41/168267541.db2.gz HGPGOFBJMBBPAX-UHFFFAOYSA-N 0 0 163.176 1.467 50 30 in-vitro ADEARN COc1cccc(/C=N\O)c1 16981594 168267588 /nfs/dbraw/zinc/26/75/88/168267588.db2.gz VDCBJAPSEUTPTQ-TWGQIWQCSA-N 0 0 151.165 1.503 50 30 ADEARN COc1cccc(C#N)c1N 11919413 168267641 /nfs/dbraw/zinc/26/76/41/168267641.db2.gz KLCPAKMBBMVXMD-UHFFFAOYSA-N 0 0 148.165 1.149 50 30 ADEARN COc1cccc(C(=O)C#N)c1 100172442 168267649 /nfs/dbraw/zinc/26/76/49/168267649.db2.gz XXPLCTVJWFATQO-UHFFFAOYSA-N 0 0 161.160 1.401 50 30 in-vitro ADEARN COc1cccc(C=O)c1OCC#N 2576505 168267736 /nfs/dbraw/zinc/26/77/36/168267736.db2.gz KQMURQGQILYHJT-UHFFFAOYSA-N 0 0 191.186 1.410 50 30 in-vitro ADEARN COc1cccc(CC=O)c1 2581182 168267759 /nfs/dbraw/zinc/26/77/59/168267759.db2.gz DELKCHMCSIXEHO-UHFFFAOYSA-N 0 0 150.177 1.437 50 30 ADEARN COc1cccc(C#N)c1OC 155228 168267790 /nfs/dbraw/zinc/26/77/90/168267790.db2.gz LBXGBNHUNHWYRM-UHFFFAOYSA-N 0 0 163.176 1.575 50 30 in-vitro ADEARN COc1cccc(CC#N)c1OC 2565987 168267827 /nfs/dbraw/zinc/26/78/27/168267827.db2.gz VAOKGCHIOACZHR-UHFFFAOYSA-N 0 0 177.203 1.770 50 30 in-vitro ADEARN COc1cccc(C(C=O)=CO)c1 100000539 168268098 /nfs/dbraw/zinc/26/80/98/168268098.db2.gz FBFUYYOEROKGIZ-UHFFFAOYSA-N 0 0 178.187 1.177 50 30 in-vitro ADEARN COc1cccc(C(=O)CC#N)c1 170699 168268123 /nfs/dbraw/zinc/26/81/23/168268123.db2.gz HWXOHKGATNULJP-UHFFFAOYSA-N 0 0 175.187 1.792 50 30 in-vitro ADEARN COc1cccc(CC#N)c1 153293 168268133 /nfs/dbraw/zinc/26/81/33/168268133.db2.gz LXKNAUOWEJWGTE-UHFFFAOYSA-N 0 0 147.177 1.761 50 30 in-vitro ADEARN COc1cccc(C#N)c1[N+](=O)[O-] 37594066 168268146 /nfs/dbraw/zinc/26/81/46/168268146.db2.gz OXWWZQUPPXKYQB-UHFFFAOYSA-N 0 0 178.147 1.475 50 30 in-vitro ADEARN COc1cccc(C#CCO)c1 2567248 168268396 /nfs/dbraw/zinc/26/83/96/168268396.db2.gz SGDGRPDGRFOQJL-UHFFFAOYSA-N 0 0 162.188 1.039 50 30 in-vitro ADEARN COc1cccc(CC#N)n1 44368406 168268414 /nfs/dbraw/zinc/26/84/14/168268414.db2.gz XNYIRHWBNGDYPU-UHFFFAOYSA-N 0 0 148.165 1.156 50 30 in-vitro ADEARN COc1cccc(CCC=O)c1 19682820 168268444 /nfs/dbraw/zinc/26/84/44/168268444.db2.gz XPSGIRHXVDIZJN-UHFFFAOYSA-N 0 0 164.204 1.827 50 30 in-vitro ADEARN COc1cccc(C=O)c1C#N 59736648 168268449 /nfs/dbraw/zinc/26/84/49/168268449.db2.gz REGQMIPRZDNXSG-UHFFFAOYSA-N 0 0 161.160 1.379 50 30 ADEARN COc1cccc(C#N)c1O 2581332 168268496 /nfs/dbraw/zinc/26/84/96/168268496.db2.gz NILKMGHUFOHVMU-UHFFFAOYSA-N 0 0 149.149 1.272 50 30 in-vitro ADEARN COc1cccc(F)c1CC#N 2567366 168269144 /nfs/dbraw/zinc/26/91/44/168269144.db2.gz IHTMDGUTWAQZBU-UHFFFAOYSA-N 0 0 165.167 1.900 50 30 in-vitro ADEARN COc1cccc(C[C@H]2CO2)c1 12371569 168269193 /nfs/dbraw/zinc/26/91/93/168269193.db2.gz QIRCLNOOFJHRDJ-JTQLQIEISA-N 0 0 164.204 1.637 50 30 ADEARN COc1cccc(COC[C@H]2CO2)c1 3389648 168269210 /nfs/dbraw/zinc/26/92/10/168269210.db2.gz LLMPTTXLKBKWGL-NSHDSACASA-N 0 0 194.230 1.611 50 30 in-vitro ADEARN COc1cccc(F)c1C#N 167024 168269231 /nfs/dbraw/zinc/26/92/31/168269231.db2.gz YPMSIWYNTPSPMV-UHFFFAOYSA-N 0 0 151.140 1.706 50 30 in-vitro ADEARN COc1cccc(COC[C@@H]2CO2)c1 3389652 168269287 /nfs/dbraw/zinc/26/92/87/168269287.db2.gz LLMPTTXLKBKWGL-LLVKDONJSA-N 0 0 194.230 1.611 50 30 in-vitro ADEARN COc1cccc(NC(=O)CC#N)c1 378381 168269679 /nfs/dbraw/zinc/26/96/79/168269679.db2.gz HUCXLSDKVSJQEW-UHFFFAOYSA-N 0 0 190.202 1.547 50 30 in-vitro ADEARN COc1cccc(N)c1C#N 21304506 168270043 /nfs/dbraw/zinc/27/00/43/168270043.db2.gz LBVLXRZXEOPYDW-UHFFFAOYSA-N 0 0 148.165 1.149 50 30 in-vitro ADEARN COc1cccc(C[C@@H]2CO2)c1 12371568 168270092 /nfs/dbraw/zinc/27/00/92/168270092.db2.gz QIRCLNOOFJHRDJ-SNVBAGLBSA-N 0 0 164.204 1.637 50 30 ADEARN COc1cccc([C@@H](C#N)C(C)=O)c1 133471 168270466 /nfs/dbraw/zinc/27/04/66/168270466.db2.gz DXKKQRWUBKFFBE-NSHDSACASA-N 0 0 189.214 1.891 50 30 in-vitro ADEARN COc1cccc(OCC#N)c1 2386149 168270541 /nfs/dbraw/zinc/27/05/41/168270541.db2.gz CWHPWCXSEGCGHL-UHFFFAOYSA-N 0 0 163.176 1.598 50 30 in-vitro ADEARN COc1cccc([C@@H](C#N)OC)c1 85090773 168270658 /nfs/dbraw/zinc/27/06/58/168270658.db2.gz UQJPQYTZCLYJML-SNVBAGLBSA-N 0 0 177.203 1.906 50 30 ADEARN COc1cccc([C@@H](C#N)C=O)c1 133489 168270772 /nfs/dbraw/zinc/27/07/72/168270772.db2.gz AITHGEJVZFFXRB-VIFPVBQESA-N 0 0 175.187 1.501 50 30 ADEARN COc1cccc(OC[C@H]2CO2)c1 19424949 168270786 /nfs/dbraw/zinc/27/07/86/168270786.db2.gz UCGYCLBMTBEQQM-JTQLQIEISA-N 0 0 180.203 1.473 50 30 in-vitro ADEARN COc1cccc(OC)c1C#N 164596 168271162 /nfs/dbraw/zinc/27/11/62/168271162.db2.gz XHAHKSSLDJIEDH-UHFFFAOYSA-N 0 0 163.176 1.575 50 30 in-vitro ADEARN COc1cccc(OC[C@@H]2CO2)c1 19424947 168271210 /nfs/dbraw/zinc/27/12/10/168271210.db2.gz UCGYCLBMTBEQQM-SNVBAGLBSA-N 0 0 180.203 1.473 50 30 in-vitro ADEARN COc1cccc(OC)c1OCC#N 11834412 168271296 /nfs/dbraw/zinc/27/12/96/168271296.db2.gz QDAOLZRIBDCHRR-UHFFFAOYSA-N 0 0 193.202 1.606 50 30 in-vitro ADEARN COc1cccc([C@@H](N)C#N)c1OC 20176865 168271345 /nfs/dbraw/zinc/27/13/45/168271345.db2.gz LCROBSFYAXOVGX-QMMMGPOBSA-N 0 0 192.218 1.227 50 30 in-vitro ADEARN COc1cccc(OCCC#N)c1 1712640 168271350 /nfs/dbraw/zinc/27/13/50/168271350.db2.gz FUGAVKXXJLPDPT-UHFFFAOYSA-N 0 0 177.203 1.988 50 30 ADEARN COc1cccc([C@@H](N)CC#N)c1 71497030 168271647 /nfs/dbraw/zinc/27/16/47/168271647.db2.gz FWBCQFRVUFFVNI-JTQLQIEISA-N 0 0 176.219 1.609 50 30 ADEARN COc1cccc2[nH]c(CC#N)nc12 45238530 168272062 /nfs/dbraw/zinc/27/20/62/168272062.db2.gz PUVMVNRIJSTIGD-UHFFFAOYSA-N 0 0 187.202 1.638 50 30 ADEARN COc1cccc([C@H]2CO2)c1 1686415 168272403 /nfs/dbraw/zinc/27/24/03/168272403.db2.gz IJUUWUSPXYGGKY-SECBINFHSA-N 0 0 150.177 1.767 50 30 in-vitro ADEARN COc1cccc([C@H](N)CC#N)c1 71497028 168272420 /nfs/dbraw/zinc/27/24/20/168272420.db2.gz FWBCQFRVUFFVNI-SNVBAGLBSA-N 0 0 176.219 1.609 50 30 ADEARN COc1cccc([C@@H]2CO2)c1 4726307 168272431 /nfs/dbraw/zinc/27/24/31/168272431.db2.gz IJUUWUSPXYGGKY-VIFPVBQESA-N 0 0 150.177 1.767 50 30 in-vitro ADEARN COc1cccc2[nH]nc(C#N)c12 89195819 168272503 /nfs/dbraw/zinc/27/25/03/168272503.db2.gz SMRHMSROBNZWIA-UHFFFAOYSA-N 0 0 173.175 1.443 50 30 ADEARN COc1cccc([C@H](C#N)OC)c1 85090774 168272680 /nfs/dbraw/zinc/27/26/80/168272680.db2.gz UQJPQYTZCLYJML-JTQLQIEISA-N 0 0 177.203 1.906 50 30 ADEARN COc1cccc([N+](=O)[O-])c1CC#N 14982985 168272690 /nfs/dbraw/zinc/27/26/90/168272690.db2.gz ULYNKRWNPIYQCQ-UHFFFAOYSA-N 0 0 192.174 1.669 50 30 in-vitro ADEARN COc1cccc([N+](=O)[O-])c1C#N 1634274 168272796 /nfs/dbraw/zinc/27/27/96/168272796.db2.gz ZHJPRHIYTNVTLI-UHFFFAOYSA-N 0 0 178.147 1.475 50 30 ADEARN COc1cccc([C@H](N)C#N)c1OC 20176866 168272895 /nfs/dbraw/zinc/27/28/95/168272895.db2.gz LCROBSFYAXOVGX-MRVPVSSYSA-N 0 0 192.218 1.227 50 30 in-vitro ADEARN COc1cccc([C@H](C#N)C(C)=O)c1 133468 168273165 /nfs/dbraw/zinc/27/31/65/168273165.db2.gz DXKKQRWUBKFFBE-LLVKDONJSA-N 0 0 189.214 1.891 50 30 in-vitro ADEARN COc1cccc([C@H](C#N)C=O)c1 8642236 168273253 /nfs/dbraw/zinc/27/32/53/168273253.db2.gz AITHGEJVZFFXRB-SECBINFHSA-N 0 0 175.187 1.501 50 30 ADEARN COc1cccc2c1CC/C2=N\N 43762316 168273753 /nfs/dbraw/zinc/27/37/53/168273753.db2.gz IONSJBJHSHAMJN-FMIVXFBMSA-N 0 0 176.219 1.304 50 30 ADEARN COc1cccc2c1C[C@H](CC#N)O2 95347847 168273867 /nfs/dbraw/zinc/27/38/67/168273867.db2.gz CLVGBWZRFVMNPB-QMMMGPOBSA-N 0 0 189.214 1.912 50 30 in-vitro ADEARN COc1cccc2c1C(=O)C=CC2=O 261797 168274090 /nfs/dbraw/zinc/27/40/90/168274090.db2.gz DBDLTJRCKGCKSK-UHFFFAOYSA-N 0 0 188.182 1.630 50 30 ADEARN COc1cccc2c1C[C@@H](CC#N)O2 95347848 168274718 /nfs/dbraw/zinc/27/47/18/168274718.db2.gz CLVGBWZRFVMNPB-MRVPVSSYSA-N 0 0 189.214 1.912 50 30 in-vitro ADEARN COc1ccccc1/C(C)=N\O 14442422 168276719 /nfs/dbraw/zinc/27/67/19/168276719.db2.gz DIKCFMMRNVHRSS-YFHOEESVSA-N 0 0 165.192 1.893 50 30 ADEARN COc1ccccc1/C=N\O 12371712 168276903 /nfs/dbraw/zinc/27/69/03/168276903.db2.gz CBQNSTKQBGIAEL-TWGQIWQCSA-N 0 0 151.165 1.503 50 30 ADEARN COc1ccccc1/C=N/O 95627759 168277102 /nfs/dbraw/zinc/27/71/02/168277102.db2.gz CBQNSTKQBGIAEL-RMKNXTFCSA-N 0 0 151.165 1.503 50 30 in-vitro ADEARN COc1ccccc1[C@@H](N)C#N 19989576 168277255 /nfs/dbraw/zinc/27/72/55/168277255.db2.gz JBDLBUGZAALGCY-QMMMGPOBSA-N 0 0 162.192 1.219 50 30 in-vitro ADEARN COc1ccccc1OC[C@@H]1CO1 2556428 168277284 /nfs/dbraw/zinc/27/72/84/168277284.db2.gz RJNVSQLNEALZLC-QMMMGPOBSA-N 0 0 180.203 1.473 50 30 in-vitro ADEARN COc1ccccc1[C@H](C#N)N(C)C 19934279 168277950 /nfs/dbraw/zinc/27/79/50/168277950.db2.gz RECARRVGJAKPSP-JTQLQIEISA-N 0 0 190.246 1.821 50 30 ADEARN COc1ccccc1[C@H](N)C#N 19989579 168277971 /nfs/dbraw/zinc/27/79/71/168277971.db2.gz JBDLBUGZAALGCY-MRVPVSSYSA-N 0 0 162.192 1.219 50 30 in-vitro ADEARN COc1ccnc(C)c1C#N 44138635 168278112 /nfs/dbraw/zinc/27/81/12/168278112.db2.gz KRTWOHWOEVBOBD-UHFFFAOYSA-N 0 0 148.165 1.270 50 30 in-vitro ADEARN COc1ccccc1[C@H]1CO1 17939501 168278117 /nfs/dbraw/zinc/27/81/17/168278117.db2.gz JAIRKHCPVDKYCX-SECBINFHSA-N 0 0 150.177 1.767 50 30 in-vitro ADEARN COc1ccnc(-n2cccc2)c1C#N 1386070 168278134 /nfs/dbraw/zinc/27/81/34/168278134.db2.gz VHLWAXIRVJISBW-UHFFFAOYSA-N 0 0 199.213 1.753 50 30 ADEARN COc1ccn2ccnc2c1C#N 15021619 168278228 /nfs/dbraw/zinc/27/82/28/168278228.db2.gz LILFJNZTHRZHSK-UHFFFAOYSA-N 0 0 173.175 1.215 50 30 in-vitro ADEARN COc1ccccc1[C@H](O)CC#N 501202 168278742 /nfs/dbraw/zinc/27/87/42/168278742.db2.gz CIDAGKOSEVZIMA-SECBINFHSA-N 0 0 177.203 1.642 50 30 ADEARN COc1ccccc1[C@H](C#N)C(C)=O 8745744 168278782 /nfs/dbraw/zinc/27/87/82/168278782.db2.gz GGRUMFZLJSHJFJ-SNVBAGLBSA-N 0 0 189.214 1.891 50 30 ADEARN COc1cccnc1CC#N 35567325 168278822 /nfs/dbraw/zinc/27/88/22/168278822.db2.gz OJYATSHMGUIGBW-UHFFFAOYSA-N 0 0 148.165 1.156 50 30 in-vitro ADEARN COc1cnc(C#N)c(C)c1 95803755 168279135 /nfs/dbraw/zinc/27/91/35/168279135.db2.gz DZMOOZGVHAPCHF-UHFFFAOYSA-N 0 0 148.165 1.270 50 30 in-vitro ADEARN COc1ccnc(Cl)c1C#N 1381998 168279438 /nfs/dbraw/zinc/27/94/38/168279438.db2.gz MOKUXMQJIYHZCA-UHFFFAOYSA-N 0 0 168.583 1.615 50 30 in-vitro ADEARN COc1cnc(Cl)c(C#N)c1 39316983 168279502 /nfs/dbraw/zinc/27/95/02/168279502.db2.gz MAXCZWUUQRMEGU-UHFFFAOYSA-N 0 0 168.583 1.615 50 30 in-vitro ADEARN COc1ccsc1C#N 39188560 168279763 /nfs/dbraw/zinc/27/97/63/168279763.db2.gz PGDZPUWNWJRBTO-UHFFFAOYSA-N 0 0 139.179 1.628 50 30 ADEARN COc1ccsc1/C=N/O 95836550 168279805 /nfs/dbraw/zinc/27/98/05/168279805.db2.gz XXIPAWTYWWUXSE-QPJJXVBHSA-N 0 0 157.194 1.565 50 30 ADEARN COc1ccnc(F)c1C#N 230553257 168279869 /nfs/dbraw/zinc/27/98/69/168279869.db2.gz UIAOGRXVVSXVMO-UHFFFAOYSA-N 0 0 152.128 1.101 50 30 ADEARN COc1cncc(C#N)c1C 96028567 168281145 /nfs/dbraw/zinc/28/11/45/168281145.db2.gz RDICMIFYFGSXEE-UHFFFAOYSA-N 0 0 148.165 1.270 50 30 ADEARN COc1nc(C)cc(C)c1C#N 75099 168282790 /nfs/dbraw/zinc/28/27/90/168282790.db2.gz WEJLKGQPSKTCBR-UHFFFAOYSA-N 0 0 162.192 1.579 50 30 in-vitro ADEARN COc1nc(C)ccc1C#N 33834775 168283454 /nfs/dbraw/zinc/28/34/54/168283454.db2.gz IDUHMLQSIWHQKZ-UHFFFAOYSA-N 0 0 148.165 1.270 50 30 in-vitro ADEARN COc1nc2c(cc1C#N)CCCC2 49957045 168284088 /nfs/dbraw/zinc/28/40/88/168284088.db2.gz DPHAVDMNLYZWPV-UHFFFAOYSA-N 0 0 188.230 1.841 50 30 ADEARN COc1nc(F)ccc1C#N 91301613 168284094 /nfs/dbraw/zinc/28/40/94/168284094.db2.gz WPBPBGLVBBEGJN-UHFFFAOYSA-N 0 0 152.128 1.101 50 30 ADEARN COc1nc(N=[N+]=[N-])nc(N=[N+]=[N-])n1 13765097 168284436 /nfs/dbraw/zinc/28/44/36/168284436.db2.gz XIUIFXPDHFDRIJ-UHFFFAOYSA-N 0 0 193.130 1.764 50 30 ADEARN COc1nc(OC)c(C#N)cc1F 242495687 168284474 /nfs/dbraw/zinc/28/44/74/168284474.db2.gz GLMOMZLNZMONFP-UHFFFAOYSA-N 0 0 182.154 1.110 50 30 ADEARN COc1nc(Cl)ccc1C#N 34286079 168284652 /nfs/dbraw/zinc/28/46/52/168284652.db2.gz BXDPLINBPHQTHU-UHFFFAOYSA-N 0 0 168.583 1.615 50 30 in-vitro ADEARN COc1nc(Cl)ncc1C#N 72187464 168284793 /nfs/dbraw/zinc/28/47/93/168284793.db2.gz YIGFAXAWUVBGGI-UHFFFAOYSA-N 0 0 169.571 1.010 50 30 in-vitro ADEARN COc1nc(Cl)c(F)cc1C#N 97756669 168285120 /nfs/dbraw/zinc/28/51/20/168285120.db2.gz DRPNTXAWDOCARV-UHFFFAOYSA-N 0 0 186.573 1.754 50 30 ADEARN COc1ncc(Cl)cc1C#N 66322862 168286561 /nfs/dbraw/zinc/28/65/61/168286561.db2.gz RCRPIZDGOGUMSB-UHFFFAOYSA-N 0 0 168.583 1.615 50 30 in-vitro ADEARN COc1ncc(C)cc1C#N 39051392 168287289 /nfs/dbraw/zinc/28/72/89/168287289.db2.gz CZKDMJBSPOUACB-UHFFFAOYSA-N 0 0 148.165 1.270 50 30 in-vitro ADEARN COc1nccc(C)c1C#N 35567244 168287618 /nfs/dbraw/zinc/28/76/18/168287618.db2.gz GSKLJHRMCCVPSB-UHFFFAOYSA-N 0 0 148.165 1.270 50 30 in-vitro ADEARN COc1nccc(Cl)c1C#N 40449832 168287959 /nfs/dbraw/zinc/28/79/59/168287959.db2.gz HIDUGVUFJNHNBR-UHFFFAOYSA-N 0 0 168.583 1.615 50 30 in-vitro ADEARN COc1nccc(N(C)C)c1C#N 22341790 168288756 /nfs/dbraw/zinc/28/87/56/168288756.db2.gz UMAWXHVCTHUGSK-UHFFFAOYSA-N 0 0 177.207 1.028 50 30 ADEARN COc1nccc(C#N)c1F 98178718 168288764 /nfs/dbraw/zinc/28/87/64/168288764.db2.gz ZNGPCHNCEWFARD-UHFFFAOYSA-N 0 0 152.128 1.101 50 30 ADEARN COn1cc(CC#N)c2ccccc21 14517001 168289732 /nfs/dbraw/zinc/28/97/32/168289732.db2.gz LIJIPBYXIXTNLE-UHFFFAOYSA-N 0 0 186.214 1.766 50 30 endogenous,in-man ADEARN COc1nscc1C#N 39219983 168290718 /nfs/dbraw/zinc/29/07/18/168290718.db2.gz FVTFSBZMBYIZNA-UHFFFAOYSA-N 0 0 140.167 1.023 50 30 ADEARN COc1nsc(SC)c1C#N 91484 168290889 /nfs/dbraw/zinc/29/08/89/168290889.db2.gz FWSPVOKUDXXEFQ-UHFFFAOYSA-N 0 0 186.261 1.745 50 30 in-vitro ADEARN CS(=O)(=O)C#Cc1ccccc1 382865 168291980 /nfs/dbraw/zinc/29/19/80/168291980.db2.gz NTQXNTLXYLBWGK-UHFFFAOYSA-N 0 0 180.228 1.040 50 30 ADEARN CS(=O)(=O)Cc1ccc(C#N)cc1 58239245 168291990 /nfs/dbraw/zinc/29/19/90/168291990.db2.gz PPHUDPUCEPCGDO-UHFFFAOYSA-N 0 0 195.243 1.103 50 30 ADEARN CS(=O)(=O)Cc1ccccc1C#N 58239249 168292461 /nfs/dbraw/zinc/29/24/61/168292461.db2.gz ROLLMIFDFXORKC-UHFFFAOYSA-N 0 0 195.243 1.103 50 30 ADEARN CS(=O)(=O)Cc1cccc(C#N)c1 58239247 168292594 /nfs/dbraw/zinc/29/25/94/168292594.db2.gz BOOPGNSXYSIGKU-UHFFFAOYSA-N 0 0 195.243 1.103 50 30 ADEARN CS(=O)(=O)OCC1CCCCC1 45071684 168292993 /nfs/dbraw/zinc/29/29/93/168292993.db2.gz IABZFPLSDXDLRS-UHFFFAOYSA-N 0 0 192.280 1.543 50 30 in-vitro ADEARN CS(=O)(=O)OCc1ccccc1 6019506 168293974 /nfs/dbraw/zinc/29/39/74/168293974.db2.gz ZDKRMIJRCHPKLW-UHFFFAOYSA-N 0 0 186.232 1.163 50 30 ADEARN CS(=O)(=O)OC1CCCCC1 31317787 168293989 /nfs/dbraw/zinc/29/39/89/168293989.db2.gz KOGOBKOHQTZGIS-UHFFFAOYSA-N 0 0 178.253 1.295 50 30 in-vitro ADEARN CS(=O)(=O)OCC1CCCC1 34724053 168294017 /nfs/dbraw/zinc/29/40/17/168294017.db2.gz BIIWHJYKXOMZCF-UHFFFAOYSA-N 0 0 178.253 1.153 50 30 in-vitro ADEARN CS(=O)(=O)c1ccc(CC#N)cc1 1494944 168294635 /nfs/dbraw/zinc/29/46/35/168294635.db2.gz SFWFEBXQACRQMF-UHFFFAOYSA-N 0 0 195.243 1.156 50 30 in-vitro ADEARN CS(=O)(=O)c1ccc([C@H]2CO2)cc1 22221267 168294692 /nfs/dbraw/zinc/29/46/92/168294692.db2.gz MGRQDNBYYRNGDK-SECBINFHSA-N 0 0 198.243 1.161 50 30 in-vitro ADEARN CS(=O)(=O)c1ccc(C#N)cc1F 71372509 168294847 /nfs/dbraw/zinc/29/48/47/168294847.db2.gz SQGBJSGRIDYZHC-UHFFFAOYSA-N 0 0 199.206 1.101 50 30 in-vitro ADEARN CS(=O)(=O)c1ccc(F)c(C#N)c1 169809045 168295083 /nfs/dbraw/zinc/29/50/83/168295083.db2.gz RHQWETNDQQGCLH-UHFFFAOYSA-N 0 0 199.206 1.101 50 30 ADEARN CS(=O)(=O)c1ccc([C@@H]2CO2)cc1 22221265 168295118 /nfs/dbraw/zinc/29/51/18/168295118.db2.gz MGRQDNBYYRNGDK-VIFPVBQESA-N 0 0 198.243 1.161 50 30 in-vitro ADEARN CS(=O)(=O)c1ccc(F)cc1C#N 80344515 168295568 /nfs/dbraw/zinc/29/55/68/168295568.db2.gz VEHWTBKKGIZKET-UHFFFAOYSA-N 0 0 199.206 1.101 50 30 in-vitro ADEARN CS(=O)(=O)c1cc(C#N)ccc1F 16158659 168295842 /nfs/dbraw/zinc/29/58/42/168295842.db2.gz JMZCNAGTOOCXAF-UHFFFAOYSA-N 0 0 199.206 1.101 50 30 ADEARN CS(=O)(=O)c1ccc(C#N)c(F)c1 143970412 168295940 /nfs/dbraw/zinc/29/59/40/168295940.db2.gz UHNSRUQBYCAURK-UHFFFAOYSA-N 0 0 199.206 1.101 50 30 ADEARN CSC(=N)NN=Cc1ccccn1 11536287 168296199 /nfs/dbraw/zinc/29/61/99/168296199.db2.gz SWITXCMSZHIOID-IZZDOVSWSA-N 0 0 194.263 1.093 50 30 ADEARN CSC(=N)NN=Cc1ccccn1 12403061 168296385 /nfs/dbraw/zinc/29/63/85/168296385.db2.gz SWITXCMSZHIOID-WDZFZDKYSA-N 0 0 194.263 1.093 50 30 ADEARN CSC(=NC#N)SC 1728496 168296465 /nfs/dbraw/zinc/29/64/65/168296465.db2.gz IULFXBLVJIPESI-UHFFFAOYSA-N 0 0 146.240 1.549 50 30 ADEARN CSC(=N)NN=Cc1ccccc1 1723326 168296794 /nfs/dbraw/zinc/29/67/94/168296794.db2.gz IMCIZVRRAOVAGB-YRNVUSSQSA-N 0 0 193.275 1.698 50 30 ADEARN CSC(C)(C)C#N 5167722 168296809 /nfs/dbraw/zinc/29/68/09/168296809.db2.gz BCTCSDKMQQXRKZ-UHFFFAOYSA-N 0 0 115.201 1.652 50 30 in-vitro ADEARN CSC(C)=NO 256315739 168297127 /nfs/dbraw/zinc/29/71/27/168297127.db2.gz TYEVWCPZVQACAE-UHFFFAOYSA-N 0 0 105.162 1.157 50 30 ADEARN CSC(C)(C)CC=O 196276056 168297155 /nfs/dbraw/zinc/29/71/55/168297155.db2.gz ACLCZPCTIIRMGJ-UHFFFAOYSA-N 0 0 132.228 1.717 50 30 ADEARN CSC(=S)NN=C1CCCN1 23211688 168297159 /nfs/dbraw/zinc/29/71/59/168297159.db2.gz LEJLQAQMURAZOV-UHFFFAOYSA-N 0 0 189.309 1.332 50 30 ADEARN CSC1(C=O)CCC1 216162778 168297193 /nfs/dbraw/zinc/29/71/93/168297193.db2.gz YTPDQYFMZLEAGP-UHFFFAOYSA-N 0 0 130.212 1.471 50 30 in-vitro ADEARN CSC(=N)N=NC(C)C 12620338 168297219 /nfs/dbraw/zinc/29/72/19/168297219.db2.gz RKPDHXGEFVRONA-UHFFFAOYSA-N 0 0 145.231 1.060 50 30 ADEARN CSC(=NS(C)(=O)=O)SC 36378537 168297293 /nfs/dbraw/zinc/29/72/93/168297293.db2.gz BEAVGOPNGFVGBG-UHFFFAOYSA-N 0 0 199.322 1.028 50 30 in-vitro ADEARN CSCCC#N 20232204 168298334 /nfs/dbraw/zinc/29/83/34/168298334.db2.gz INDWVHABTMSBCJ-UHFFFAOYSA-N 0 0 101.174 1.263 50 30 in-vitro ADEARN CSCCCC#N 6019704 168300530 /nfs/dbraw/zinc/30/05/30/168300530.db2.gz JPWPMBYFDCHLKL-UHFFFAOYSA-N 0 0 115.201 1.653 50 30 in-vitro ADEARN CSCCCC=O 1850433 168301155 /nfs/dbraw/zinc/30/11/55/168301155.db2.gz RZBUXNXJKZHGLL-UHFFFAOYSA-N 0 0 118.201 1.329 50 30 endogenous,in-man ADEARN CSCCCOC(=O)CS 44029964 168301344 /nfs/dbraw/zinc/30/13/44/168301344.db2.gz CNFYMFGPHSETCO-UHFFFAOYSA-N 0 0 180.294 1.213 50 30 biogenic ADEARN CSCCc1[nH]c(N)c(C#N)c1C 12372010 168302106 /nfs/dbraw/zinc/30/21/06/168302106.db2.gz QNWSCQLEWSLNIA-UHFFFAOYSA-N 0 0 195.291 1.683 50 30 ADEARN CS[C@@H](C)CC=O 1850593 168306038 /nfs/dbraw/zinc/30/60/38/168306038.db2.gz NCBDFIPMWRKPDU-YFKPBYRVSA-N 0 0 118.201 1.327 50 30 endogenous,in-man ADEARN CS[C@H](C)CC=O 1850595 168307834 /nfs/dbraw/zinc/30/78/34/168307834.db2.gz NCBDFIPMWRKPDU-RXMQYKEDSA-N 0 0 118.201 1.327 50 30 endogenous,in-man ADEARN CSc1[nH]c(C)cc(=O)c1C#N 102499781 168308880 /nfs/dbraw/zinc/30/88/80/168308880.db2.gz UTCNYRPFDQGAOO-UHFFFAOYSA-N 0 0 180.232 1.277 50 30 ADEARN CSc1cc(C)[nH]c(=O)c1C#N 38251392 168308987 /nfs/dbraw/zinc/30/89/87/168308987.db2.gz KJWULASGLHQJBX-UHFFFAOYSA-N 0 0 180.232 1.689 50 30 ADEARN CSc1cc(C#N)ccn1 33414643 168309351 /nfs/dbraw/zinc/30/93/51/168309351.db2.gz KHIMMMAZSQUTMF-UHFFFAOYSA-N 0 0 150.206 1.675 50 30 in-vitro ADEARN CSc1c(C#N)c(C)nn1C 82584084 168309371 /nfs/dbraw/zinc/30/93/71/168309371.db2.gz OUYIZAJRHGHUQJ-UHFFFAOYSA-N 0 0 167.237 1.322 50 30 in-vitro ADEARN CSc1ccc(/C(N)=N\O)cc1 6794410 168309888 /nfs/dbraw/zinc/30/98/88/168309888.db2.gz FERZLTOGCPKONO-UHFFFAOYSA-N 0 0 182.248 1.503 50 30 in-vitro ADEARN CSc1cc(CC#N)ncn1 98095766 168310024 /nfs/dbraw/zinc/31/00/24/168310024.db2.gz UODIUVKHTSDYFA-UHFFFAOYSA-N 0 0 165.221 1.265 50 30 ADEARN CSc1ccc(C#N)cc1N 38063487 168310676 /nfs/dbraw/zinc/31/06/76/168310676.db2.gz MMMOLDWACARVRL-UHFFFAOYSA-N 0 0 164.233 1.862 50 30 in-vitro ADEARN CSc1ccc(C#N)nc1 114092357 168311174 /nfs/dbraw/zinc/31/11/74/168311174.db2.gz SWCWUMYYZJHKIN-UHFFFAOYSA-N 0 0 150.206 1.675 50 30 ADEARN CSc1ccc(N)cc1C#N 2243938 168311413 /nfs/dbraw/zinc/31/14/13/168311413.db2.gz MISXQBNGUWSXCT-UHFFFAOYSA-N 0 0 164.233 1.862 50 30 in-vitro ADEARN CSc1cccc(C#N)n1 39050278 168312030 /nfs/dbraw/zinc/31/20/30/168312030.db2.gz JMNGTNRWRCAIEH-UHFFFAOYSA-N 0 0 150.206 1.675 50 30 in-vitro ADEARN CSc1ccnc(C#N)c1 39050276 168312602 /nfs/dbraw/zinc/31/26/02/168312602.db2.gz OHBQLVNPKQOPQO-UHFFFAOYSA-N 0 0 150.206 1.675 50 30 in-vitro ADEARN CSc1cccnc1C#N 39050617 168313290 /nfs/dbraw/zinc/31/32/90/168313290.db2.gz IOXJHXAWIUWEHW-UHFFFAOYSA-N 0 0 150.206 1.675 50 30 in-vitro ADEARN CSc1cnccc1C#N 39953812 168313703 /nfs/dbraw/zinc/31/37/03/168313703.db2.gz XOXDGYKHCFLTHC-UHFFFAOYSA-N 0 0 150.206 1.675 50 30 ADEARN CSc1nc(N)c(C#N)s1 39461 168313712 /nfs/dbraw/zinc/31/37/12/168313712.db2.gz USUFPYSYQQCDED-UHFFFAOYSA-N 0 0 171.250 1.319 50 30 ADEARN CSc1nc(C=O)ccc1C#N 166482 168314270 /nfs/dbraw/zinc/31/42/70/168314270.db2.gz UBGVOMZGBKLUOU-UHFFFAOYSA-N 0 0 178.216 1.488 50 30 in-vitro ADEARN CSc1nc(C)cc(C#N)n1 83269770 168314914 /nfs/dbraw/zinc/31/49/14/168314914.db2.gz RCYXVIQAYWNBBF-UHFFFAOYSA-N 0 0 165.221 1.379 50 30 ADEARN CSc1nc(N)c(C#N)cc1C#N 18122416 168315074 /nfs/dbraw/zinc/31/50/74/168315074.db2.gz MNDACYDFCGIUAF-UHFFFAOYSA-N 0 0 190.231 1.129 50 30 ADEARN CSc1nccnc1C#N 54380758 168315905 /nfs/dbraw/zinc/31/59/05/168315905.db2.gz LMNUFQBYLIVBKB-UHFFFAOYSA-N 0 0 151.194 1.070 50 30 in-vitro ADEARN CSc1ncccc1C#N 91886 168315928 /nfs/dbraw/zinc/31/59/28/168315928.db2.gz FSQOYVXHBRURAA-UHFFFAOYSA-N 0 0 150.206 1.675 50 30 ADEARN CSc1ncc(C#N)cn1 35322964 168316108 /nfs/dbraw/zinc/31/61/08/168316108.db2.gz NCVUCROTSCMJDI-UHFFFAOYSA-N 0 0 151.194 1.070 50 30 in-vitro ADEARN CSc1ncc(C#N)c(Cl)n1 38540918 168316317 /nfs/dbraw/zinc/31/63/17/168316317.db2.gz IGIRTCCCRNZFSQ-UHFFFAOYSA-N 0 0 185.639 1.724 50 30 in-vitro ADEARN CSc1nccc(C#N)n1 1644857 168316500 /nfs/dbraw/zinc/31/65/00/168316500.db2.gz HOMZHGIUBGGGEL-UHFFFAOYSA-N 0 0 151.194 1.070 50 30 in-vitro ADEARN CSc1ncc(C#N)c(C)n1 42684516 168316839 /nfs/dbraw/zinc/31/68/39/168316839.db2.gz MOLWXTRTWIEVJK-UHFFFAOYSA-N 0 0 165.221 1.379 50 30 in-vitro ADEARN CSc1ncc(C#N)cc1C#N 169794959 168316873 /nfs/dbraw/zinc/31/68/73/168316873.db2.gz UITCFDHZBSVUOM-UHFFFAOYSA-N 0 0 175.216 1.547 50 30 ADEARN CSc1nnc(C#N)s1 39140548 168316914 /nfs/dbraw/zinc/31/69/14/168316914.db2.gz WNKOOEPXWOVDIJ-UHFFFAOYSA-N 0 0 157.223 1.132 50 30 in-vitro ADEARN CSc1ncnc(Cl)c1C#N 26466898 168317054 /nfs/dbraw/zinc/31/70/54/168317054.db2.gz MTONZJLJGIIQRJ-UHFFFAOYSA-N 0 0 185.639 1.724 50 30 in-vitro ADEARN C[C@@H](C#N)C(=O)C(C)(C)C 6019988 168317260 /nfs/dbraw/zinc/31/72/60/168317260.db2.gz YZYCNKBQLMRDMT-LURJTMIESA-N 0 0 139.198 1.761 50 30 in-vitro ADEARN C[C@@H](/C(N)=N/O)c1ccccc1 138632385 168317949 /nfs/dbraw/zinc/31/79/49/168317949.db2.gz KFRRAHGTTHZCNG-SSDOTTSWSA-N 0 0 164.208 1.537 50 30 ADEARN CSc1nsc(NN)c1C#N 1012107 168318282 /nfs/dbraw/zinc/31/82/82/168318282.db2.gz VQDNWMDSJXFFHF-UHFFFAOYSA-N 0 0 186.265 1.022 50 30 ADEARN C[C@@H](C#N)C(=O)C1CC1 36931588 168318550 /nfs/dbraw/zinc/31/85/50/168318550.db2.gz DVMXCJPNJWRQDC-YFKPBYRVSA-N 0 0 123.155 1.125 50 30 in-vitro ADEARN C[C@@H](C#N)C1CC1 37245443 168319372 /nfs/dbraw/zinc/31/93/72/168319372.db2.gz XIXPBVLOLRFPNE-YFKPBYRVSA-N 0 0 95.145 1.556 50 30 ADEARN C[C@@H](C#N)CNC(=O)OC(C)(C)C 39094396 168319378 /nfs/dbraw/zinc/31/93/78/168319378.db2.gz WSUKSIUVTGLCTO-ZETCQYMHSA-N 0 0 184.239 1.671 50 30 ADEARN C[C@@H](C#N)CCC#N 2037734 168319724 /nfs/dbraw/zinc/31/97/24/168319724.db2.gz FPPLREPCQJZDAQ-ZCFIWIBFSA-N 0 0 108.144 1.450 50 30 ADEARN C[C@@H](C#N)CNC(=O)c1ccccc1 54157194 168319926 /nfs/dbraw/zinc/31/99/26/168319926.db2.gz AWGRQXJTSPUZDZ-VIFPVBQESA-N 0 0 188.230 1.576 50 30 in-vitro ADEARN C[C@@H](C#N)CC(=O)c1cccnc1 33426680 168320262 /nfs/dbraw/zinc/32/02/62/168320262.db2.gz RUYMBISHAPEKDL-MRVPVSSYSA-N 0 0 174.203 1.814 50 30 in-vitro ADEARN C[C@@H](C#N)C(=O)c1cccnc1 36931528 168320319 /nfs/dbraw/zinc/32/03/19/168320319.db2.gz LKDLFENREDXOBV-ZETCQYMHSA-N 0 0 160.176 1.424 50 30 in-vitro ADEARN C[C@@H](C#N)CC(=O)OC(C)(C)C 95347534 168320588 /nfs/dbraw/zinc/32/05/88/168320588.db2.gz TYJGJGPXDWBTFW-SSDOTTSWSA-N 0 0 169.224 1.878 50 30 in-vitro ADEARN C[C@@H](C#N)NC(=O)OC(C)(C)C 2243520 168321413 /nfs/dbraw/zinc/32/14/13/168321413.db2.gz RPKPFOKNXKRFTD-LURJTMIESA-N 0 0 170.212 1.423 50 30 in-vitro ADEARN C[C@@H](C#N)Cn1cccn1 4290999 168322038 /nfs/dbraw/zinc/32/20/38/168322038.db2.gz YABQNVUEYPPHEH-ZETCQYMHSA-N 0 0 135.170 1.043 50 30 ADEARN C[C@@H](C#N)NC(=O)C1(C#N)CCCC1 89368603 168322523 /nfs/dbraw/zinc/32/25/23/168322523.db2.gz NDGSMMOGZAYNBR-QMMMGPOBSA-N 0 0 191.234 1.099 50 30 ADEARN C[C@@H](C#N)Cn1cc(Cl)cn1 4291001 168322882 /nfs/dbraw/zinc/32/28/82/168322882.db2.gz YCQPQUNNHAQHDN-LURJTMIESA-N 0 0 169.615 1.696 50 30 in-vitro ADEARN C[C@@H](C#N)Oc1ccc(C=O)cc1 47873868 168323168 /nfs/dbraw/zinc/32/31/68/168323168.db2.gz QNECGSPKRWDDLX-QMMMGPOBSA-N 0 0 175.187 1.790 50 30 in-vitro ADEARN C[C@@H](C#N)Oc1cc(F)ccc1N 43513227 168323380 /nfs/dbraw/zinc/32/33/80/168323380.db2.gz FTXDAUIVIDZGDR-LURJTMIESA-N 0 0 180.182 1.699 50 30 in-vitro ADEARN C[C@@H](C#N)OCC(F)(F)F 43522497 168323602 /nfs/dbraw/zinc/32/36/02/168323602.db2.gz LGOMXOJDMYRJJI-BYPYZUCNSA-N 0 0 153.103 1.477 50 30 in-vitro ADEARN C[C@@H](C#N)NC(=O)c1ccsc1 40350363 168323763 /nfs/dbraw/zinc/32/37/63/168323763.db2.gz XCLHSAXNRDEGGV-LURJTMIESA-N 0 0 180.232 1.390 50 30 ADEARN C[C@@H](C#N)Oc1ccccc1N 43513219 168323958 /nfs/dbraw/zinc/32/39/58/168323958.db2.gz LHBLGQAYNDKKOS-ZETCQYMHSA-N 0 0 162.192 1.560 50 30 in-vitro ADEARN C[C@@H](C#N)OC(=O)c1ccccc1 1726587 168324010 /nfs/dbraw/zinc/32/40/10/168324010.db2.gz BZGABXLMIUKVPA-QMMMGPOBSA-N 0 0 175.187 1.755 50 30 in-vitro ADEARN C[C@@H](C#N)Oc1ccccc1 11834608 168324036 /nfs/dbraw/zinc/32/40/36/168324036.db2.gz MBVIMYRMRHPFKN-QMMMGPOBSA-N 0 0 147.177 1.977 50 30 in-vitro ADEARN C[C@@H](C#N)c1ccc(N)cc1 5141475 168324109 /nfs/dbraw/zinc/32/41/09/168324109.db2.gz RZSVLKAIDMAXLB-ZETCQYMHSA-N 0 0 146.193 1.896 50 30 in-vitro ADEARN C[C@@H](C#N)O[C@@H]1CCCCO1 39089285 168324307 /nfs/dbraw/zinc/32/43/07/168324307.db2.gz DZRCMYKHYHXEAJ-JGVFFNPUSA-N 0 0 155.197 1.442 50 30 ADEARN C[C@@H](C#N)O[C@H]1CCCCO1 39089286 168324558 /nfs/dbraw/zinc/32/45/58/168324558.db2.gz DZRCMYKHYHXEAJ-YUMQZZPRSA-N 0 0 155.197 1.442 50 30 ADEARN C[C@@H](C#N)c1ccco1 37245439 168324839 /nfs/dbraw/zinc/32/48/39/168324839.db2.gz AHAHKPCUHSTCDD-LURJTMIESA-N 0 0 121.139 1.907 50 30 in-vitro ADEARN C[C@@H](C#N)c1ccncc1 34085256 168325342 /nfs/dbraw/zinc/32/53/42/168325342.db2.gz QXJBQWWXUDNBSF-ZETCQYMHSA-N 0 0 132.166 1.709 50 30 in-vitro ADEARN C[C@@H](C#N)c1nccs1 39134771 168325990 /nfs/dbraw/zinc/32/59/90/168325990.db2.gz DMXBCOHFUITRSM-YFKPBYRVSA-N 0 0 138.195 1.770 50 30 in-vitro ADEARN C[C@@H](C=O)C(C)(C)C 5368204 168331517 /nfs/dbraw/zinc/33/15/17/168331517.db2.gz IHZLWFWSVIGUST-LURJTMIESA-N 0 0 114.188 1.868 50 30 in-vitro ADEARN C[C@@H](C=O)C(F)(F)F 15445952 168332334 /nfs/dbraw/zinc/33/23/34/168332334.db2.gz QLHMHPBDSYKXRI-VKHMYHEASA-N 0 0 126.077 1.384 50 30 in-vitro ADEARN C[C@@H](C=O)Cc1ccc2c(c1)OCO2 286584 168332399 /nfs/dbraw/zinc/33/23/99/168332399.db2.gz BOPPSUHPZARXTH-MRVPVSSYSA-N 0 0 192.214 1.793 50 30 in-vitro ADEARN C[C@@H](C=O)NC(=O)OC(C)(C)C 2516824 168332427 /nfs/dbraw/zinc/33/24/27/168332427.db2.gz OEQRZPWMXXJEKU-LURJTMIESA-N 0 0 173.212 1.099 50 30 in-vitro ADEARN C[C@@H](C=O)CC1CCOCC1 82762791 168332622 /nfs/dbraw/zinc/33/26/22/168332622.db2.gz KIVSSQATIPRDSY-MRVPVSSYSA-N 0 0 156.225 1.638 50 30 in-vitro ADEARN C[C@@H](CC#N)n1cccn1 12394481 168333131 /nfs/dbraw/zinc/33/31/31/168333131.db2.gz QIYPJWZITYIHLC-ZETCQYMHSA-N 0 0 135.170 1.358 50 30 ADEARN C[C@@H](CC#N)NC(=O)c1cccnc1 50336427 168333570 /nfs/dbraw/zinc/33/35/70/168333570.db2.gz BJKGUSVBKGEFDZ-QMMMGPOBSA-N 0 0 189.218 1.114 50 30 ADEARN C[C@@H](CC#N)NC(=O)OC(C)(C)C 15809944 168334506 /nfs/dbraw/zinc/33/45/06/168334506.db2.gz DIUMTAGYVCAZRM-ZETCQYMHSA-N 0 0 184.239 1.813 50 30 in-vitro ADEARN C[C@@H](CC=O)NC(=O)OC(C)(C)C 39091108 168337603 /nfs/dbraw/zinc/33/76/03/168337603.db2.gz GIQHYOAEOMSKKV-ZETCQYMHSA-N 0 0 187.239 1.489 50 30 ADEARN C[C@@H](CC=O)NC(=O)c1ccccc1 38337342 168337863 /nfs/dbraw/zinc/33/78/63/168337863.db2.gz FTKBBNPGURMGCH-VIFPVBQESA-N 0 0 191.230 1.394 50 30 ADEARN C[C@@H](CCc1ccccc1)C(=O)NO 275270 168339849 /nfs/dbraw/zinc/33/98/49/168339849.db2.gz SUNMLPVOEXPESO-VIFPVBQESA-N 0 0 193.246 1.761 50 30 ADEARN C[C@@H](NC(=O)CC#N)c1ccccc1 2740676 168377216 /nfs/dbraw/zinc/37/72/16/168377216.db2.gz RZFUCBLCIHIKHV-SECBINFHSA-N 0 0 188.230 1.777 50 30 in-vitro ADEARN C[C@@H](O)C#Cc1ccccc1 2508065 168386990 /nfs/dbraw/zinc/38/69/90/168386990.db2.gz JYOZFNMFSVAZAW-SECBINFHSA-N 0 0 146.189 1.419 50 30 ADEARN C[C@@H](O)C#C[Si](C)(C)C 169746925 168387549 /nfs/dbraw/zinc/38/75/49/168387549.db2.gz HJJSDJHRTMFJLP-SSDOTTSWSA-N 0 0 142.274 1.248 50 30 ADEARN C[C@@H](O)CC(C)(C)S 14589123 168389146 /nfs/dbraw/zinc/38/91/46/168389146.db2.gz FDBQLLMYSACLPB-RXMQYKEDSA-N 0 0 134.244 1.466 50 30 endogenous,in-man ADEARN C[C@@H](O)C/N=C/c1ccccc1 12341638 168389318 /nfs/dbraw/zinc/38/93/18/168389318.db2.gz BTMWXMBVBRUMPM-FJUNDMEASA-N 0 0 163.220 1.486 50 30 ADEARN C[C@@H](O)CC(C)(C)C#N 75522647 168389527 /nfs/dbraw/zinc/38/95/27/168389527.db2.gz XQECPPLLPQLGBZ-ZCFIWIBFSA-N 0 0 127.187 1.307 50 30 ADEARN C[C@@H](O)CC#CC#Cc1ccccc1 14651869 168389906 /nfs/dbraw/zinc/38/99/06/168389906.db2.gz QUBDTHLFIKDCBG-GFCCVEGCSA-N 0 0 184.238 1.812 50 30 biogenic ADEARN C[C@@H](O)CC#Cc1cccnc1 34276573 168390030 /nfs/dbraw/zinc/39/00/30/168390030.db2.gz UBUAOCPAKCPXGR-SECBINFHSA-N 0 0 161.204 1.204 50 30 in-vitro ADEARN C[C@@H](O)COc1cccc(C#N)c1 37687946 168395742 /nfs/dbraw/zinc/39/57/42/168395742.db2.gz LNSDAKDPLKABPL-MRVPVSSYSA-N 0 0 177.203 1.318 50 30 ADEARN C[C@@H](O)c1ccc(C#N)s1 39069922 168399696 /nfs/dbraw/zinc/39/96/96/168399696.db2.gz IGCHXOJQJCMNQS-RXMQYKEDSA-N 0 0 153.206 1.673 50 30 ADEARN C[C@@H](O)c1ccc(C#N)cc1 20030821 168399711 /nfs/dbraw/zinc/39/97/11/168399711.db2.gz XGAVOODMMBMCKV-SSDOTTSWSA-N 0 0 147.177 1.612 50 30 in-vitro ADEARN C[C@@H]1CC(=O)C2=C(C1)N(C)CCC2 98179220 168410936 /nfs/dbraw/zinc/41/09/36/168410936.db2.gz NXYNAYAZOSNWNU-QMMMGPOBSA-N 0 0 179.263 1.965 50 30 ADEARN C[C@@H]1CCCC(C=O)=C1O 71786109 168412805 /nfs/dbraw/zinc/41/28/05/168412805.db2.gz PRSLDITYOZTECZ-LUFONEFESA-N 0 0 140.182 1.817 50 30 ADEARN C[C@@H]1CCC(O)=C(C=O)C1 34580527 168413218 /nfs/dbraw/zinc/41/32/18/168413218.db2.gz ITPAXHMRAZLLJP-RQJHMYQMSA-N 0 0 140.182 1.191 50 30 ADEARN C[C@@H]1CCCC[C@]1(C#N)NC(N)=O 25720908 168418064 /nfs/dbraw/zinc/41/80/64/168418064.db2.gz BYHYKRSIZARPQI-VXNVDRBHSA-N 0 0 181.239 1.127 50 30 ADEARN C[C@@H]1CCC[C@H]1C#N 34414099 168427721 /nfs/dbraw/zinc/42/77/21/168427721.db2.gz ZJIHBZDKEFKVBZ-RQJHMYQMSA-N 0 0 109.172 1.946 50 30 ADEARN C[C@@H]1CN=C(Nc2cccnc2)S1 35294261 168454670 /nfs/dbraw/zinc/45/46/70/168454670.db2.gz QAZJMVYSMAMQDG-SSDOTTSWSA-N 0 0 193.275 1.794 50 30 in-vitro ADEARN C[C@@H]1C[C@@H]1C#N 1766060 168467833 /nfs/dbraw/zinc/46/78/33/168467833.db2.gz MWIZMXFPLVYCEB-RFZPGFLSSA-N 0 0 81.118 1.166 50 30 ADEARN C[C@@H]1C[C@H]1C#N 1766056 168476288 /nfs/dbraw/zinc/47/62/88/168476288.db2.gz MWIZMXFPLVYCEB-UHNVWZDZSA-N 0 0 81.118 1.166 50 30 ADEARN C[C@@H]1Cc2cc(C#N)ccc2O1 10299038 168481173 /nfs/dbraw/zinc/48/11/73/168481173.db2.gz RBXXBXBPQOHEEU-SSDOTTSWSA-N 0 0 159.188 1.882 50 30 ADEARN C[C@@H]1OCC[C@@H]1S 4262497 168487121 /nfs/dbraw/zinc/48/71/21/168487121.db2.gz DBPHPBLAKVZXOY-WHFBIAKZSA-N 0 0 118.201 1.094 50 30 endogenous,in-man ADEARN C[C@@H]1O[C@]1(C)/C=C/[C@H]1OC1(C)C 5211833 168488873 /nfs/dbraw/zinc/48/88/73/168488873.db2.gz AJXYQJKBNYBUFD-IWLBCJTRSA-N 0 0 168.236 1.897 50 30 ADEARN C[C@@](O)(C#CC1CC1)C1CC1 64038138 168496008 /nfs/dbraw/zinc/49/60/08/168496008.db2.gz TXXXQUKLWDPHIT-SNVBAGLBSA-N 0 0 150.221 1.561 50 30 ADEARN C[C@@](O)(CC#N)c1ccccc1 294710 168496640 /nfs/dbraw/zinc/49/66/40/168496640.db2.gz FOVDKSJKIUPIQK-SNVBAGLBSA-N 0 0 161.204 1.808 50 30 ADEARN C[C@@]1(NO)CCCC/C1=N\O 13468025 168500847 /nfs/dbraw/zinc/50/08/47/168500847.db2.gz MJENAPUQGSSKTH-UQBZRGDZSA-N 0 0 158.201 1.128 50 30 ADEARN C[C@@]12CCC[C@@H]1O2 6266620 168506073 /nfs/dbraw/zinc/50/60/73/168506073.db2.gz XMDQJXIEKHMDMG-NTSWFWBYSA-N 0 0 98.145 1.328 50 30 ADEARN C[C@@]12CC[C@@](C)(O1)[C@H](C#N)C2 68575876 168506463 /nfs/dbraw/zinc/50/64/63/168506463.db2.gz HOBHWASTCNRNFE-XHNCKOQMSA-N 0 0 151.209 1.858 50 30 in-vitro ADEARN C[C@H](/C(N)=N/O)c1ccccc1 138632253 168506560 /nfs/dbraw/zinc/50/65/60/168506560.db2.gz KFRRAHGTTHZCNG-ZETCQYMHSA-N 0 0 164.208 1.537 50 30 ADEARN C[C@H](C#N)CCC#N 2037733 168508078 /nfs/dbraw/zinc/50/80/78/168508078.db2.gz FPPLREPCQJZDAQ-LURJTMIESA-N 0 0 108.144 1.450 50 30 ADEARN C[C@H](C#N)Cn1cc(Cl)cn1 4291000 168510071 /nfs/dbraw/zinc/51/00/71/168510071.db2.gz YCQPQUNNHAQHDN-ZCFIWIBFSA-N 0 0 169.615 1.696 50 30 in-vitro ADEARN C[C@H](C#N)O[C@H]1CCCCO1 44126252 168512127 /nfs/dbraw/zinc/51/21/27/168512127.db2.gz DZRCMYKHYHXEAJ-SFYZADRCSA-N 0 0 155.197 1.442 50 30 ADEARN C[C@H](C#N)c1ccncc1 34085258 168512494 /nfs/dbraw/zinc/51/24/94/168512494.db2.gz QXJBQWWXUDNBSF-SSDOTTSWSA-N 0 0 132.166 1.709 50 30 in-vitro ADEARN C[C@H](C#N)c1ccco1 37245441 168512807 /nfs/dbraw/zinc/51/28/07/168512807.db2.gz AHAHKPCUHSTCDD-ZCFIWIBFSA-N 0 0 121.139 1.907 50 30 in-vitro ADEARN C[C@H](C=O)C(C)(C)C 5370735 168518776 /nfs/dbraw/zinc/51/87/76/168518776.db2.gz IHZLWFWSVIGUST-ZCFIWIBFSA-N 0 0 114.188 1.868 50 30 in-vitro ADEARN C[C@H](C=O)C(F)(F)F 2584329 168518889 /nfs/dbraw/zinc/51/88/89/168518889.db2.gz QLHMHPBDSYKXRI-GSVOUGTGSA-N 0 0 126.077 1.384 50 30 in-vitro ADEARN C[C@H](O)CC(C)(C)C#N 75522644 168574688 /nfs/dbraw/zinc/57/46/88/168574688.db2.gz XQECPPLLPQLGBZ-LURJTMIESA-N 0 0 127.187 1.307 50 30 ADEARN C[C@H](O)COc1cccc(C#N)c1 37687945 168580999 /nfs/dbraw/zinc/58/09/99/168580999.db2.gz LNSDAKDPLKABPL-QMMMGPOBSA-N 0 0 177.203 1.318 50 30 ADEARN C[C@H]1CCC(=O)/C(=C/N(C)C)C1 72406671 168596768 /nfs/dbraw/zinc/59/67/68/168596768.db2.gz IGJYUSLWISTZLQ-INTFFVIUSA-N 0 0 167.252 1.821 50 30 ADEARN C[C@H]1CCCC[C@]1(C#N)NC(N)=O 2518848 168602521 /nfs/dbraw/zinc/60/25/21/168602521.db2.gz BYHYKRSIZARPQI-IONNQARKSA-N 0 0 181.239 1.127 50 30 ADEARN C[C@H]1CCC[C@@H]1C#N 34414097 168609064 /nfs/dbraw/zinc/60/90/64/168609064.db2.gz ZJIHBZDKEFKVBZ-NKWVEPMBSA-N 0 0 109.172 1.946 50 30 ADEARN C[C@H]1CCC[C@@H](CC#N)O1 75527133 168609424 /nfs/dbraw/zinc/60/94/24/168609424.db2.gz WSOKFQNITLTPPU-YUMQZZPRSA-N 0 0 139.198 1.858 50 30 in-vitro ADEARN C[C@H]1COCC[C@@H]1C#N 166868640 168643578 /nfs/dbraw/zinc/64/35/78/168643578.db2.gz KNGCBCDISSWKHZ-NKWVEPMBSA-N 0 0 125.171 1.183 50 30 ADEARN C[C@H]1C[C@@H]1C#N 1766058 168654438 /nfs/dbraw/zinc/65/44/38/168654438.db2.gz MWIZMXFPLVYCEB-CRCLSJGQSA-N 0 0 81.118 1.166 50 30 ADEARN C[C@H]1Cc2cc(C#N)ccc2O1 10299043 168665629 /nfs/dbraw/zinc/66/56/29/168665629.db2.gz RBXXBXBPQOHEEU-ZETCQYMHSA-N 0 0 159.188 1.882 50 30 ADEARN C[C@H]1OCC[C@@H]1S 4262496 168671308 /nfs/dbraw/zinc/67/13/08/168671308.db2.gz DBPHPBLAKVZXOY-UHNVWZDZSA-N 0 0 118.201 1.094 50 30 endogenous,in-man ADEARN C[C@H]1OCC[C@H]1S 4262494 168671336 /nfs/dbraw/zinc/67/13/36/168671336.db2.gz DBPHPBLAKVZXOY-RFZPGFLSSA-N 0 0 118.201 1.094 50 30 endogenous,in-man ADEARN C[C@H]1Oc2ccc(C#N)cc2NC1=O 82588164 168673631 /nfs/dbraw/zinc/67/36/31/168673631.db2.gz VNZFXBSSSXXBRT-ZCFIWIBFSA-N 0 0 188.186 1.278 50 30 ADEARN C[C@]1(C#N)CCCO1 5736228 168683550 /nfs/dbraw/zinc/68/35/50/168683550.db2.gz ANKPAVMLGPOZOZ-ZCFIWIBFSA-N 0 0 111.144 1.079 50 30 in-vitro ADEARN C[C@]1(COCc2ccccc2)CO1 4800737 168686092 /nfs/dbraw/zinc/68/60/92/168686092.db2.gz BPAMGLPHDPDNJE-NSHDSACASA-N 0 0 178.231 1.992 50 30 ADEARN C[C@]1(O)C(=O)C=Cc2ccccc21 2143341 168687466 /nfs/dbraw/zinc/68/74/66/168687466.db2.gz BIFHWLQPOGDRGR-LLVKDONJSA-N 0 0 174.199 1.490 50 30 ADEARN C[C@]1(NO)CCCC/C1=N\O 13468027 168688710 /nfs/dbraw/zinc/68/87/10/168688710.db2.gz MJENAPUQGSSKTH-DGUDBNDOSA-N 0 0 158.201 1.128 50 30 ADEARN C[C@]1(c2ccccc2)O[C@@H]1C#N 162226 168689379 /nfs/dbraw/zinc/68/93/79/168689379.db2.gz QCAMDQRKWIVWKA-NXEZZACHSA-N 0 0 159.188 1.824 50 30 ADEARN C[C@]1(c2ccccc2)CO1 2038915 168690377 /nfs/dbraw/zinc/69/03/77/168690377.db2.gz MRXPNWXSFCODDY-SECBINFHSA-N 0 0 134.178 1.932 50 30 ADEARN C[C@]12CCC[C@H]1O2 2583602 168690531 /nfs/dbraw/zinc/69/05/31/168690531.db2.gz XMDQJXIEKHMDMG-RITPCOANSA-N 0 0 98.145 1.328 50 30 ADEARN Cc1[nH]c(N)c(C#N)c1C 168445 168698820 /nfs/dbraw/zinc/69/88/20/168698820.db2.gz QZVLATXNNPVXEJ-UHFFFAOYSA-N 0 0 135.170 1.085 50 30 in-vitro ADEARN Cc1c(C#N)c(C(C)C)cc[n+]1[O-] 72447000 168705053 /nfs/dbraw/zinc/70/50/53/168705053.db2.gz WTPIMAJUXKAPDN-UHFFFAOYSA-N 0 0 176.219 1.624 50 30 ADEARN Cc1c(C#N)c(=O)[nH]c2ccccc12 127862 168705344 /nfs/dbraw/zinc/70/53/44/168705344.db2.gz XNWOEPJJGKULBS-UHFFFAOYSA-N 0 0 184.198 1.708 50 30 in-vitro ADEARN Cc1c(C#N)c(N)n2ccccc12 238518851 168705549 /nfs/dbraw/zinc/70/55/49/168705549.db2.gz JEJNLJBXSXJBFG-UHFFFAOYSA-N 0 0 171.203 1.702 50 30 in-vitro ADEARN Cc1c(C#N)c(N)nc2ccccc12 25480700 168705695 /nfs/dbraw/zinc/70/56/95/168705695.db2.gz DXXUIIMDJKUSES-UHFFFAOYSA-N 0 0 183.214 1.997 50 30 in-vitro ADEARN Cc1c(C#N)c(=O)oc2ccccc12 50481 168705829 /nfs/dbraw/zinc/70/58/29/168705829.db2.gz FFBLBFMTKGSSPY-UHFFFAOYSA-N 0 0 185.182 1.973 50 30 in-vitro ADEARN Cc1c(C#N)ccnc1Cl 82046559 168706043 /nfs/dbraw/zinc/70/60/43/168706043.db2.gz WXJBHUPGGAIECE-UHFFFAOYSA-N 0 0 152.584 1.915 50 30 ADEARN Cc1c(C#N)nn(-c2cccnc2)c1N 238854501 168706207 /nfs/dbraw/zinc/70/62/07/168706207.db2.gz OAEWBOSXVQAOGM-UHFFFAOYSA-N 0 0 199.217 1.030 50 30 in-vitro ADEARN Cc1c[nH]c(=O)n1-c1cccc(C#N)c1 38342206 168720034 /nfs/dbraw/zinc/72/00/34/168720034.db2.gz VXIVTYLTTCAYQN-UHFFFAOYSA-N 0 0 199.213 1.346 50 30 in-vitro ADEARN Cc1c[nH]c2nc(C#N)ncc12 238557300 168720290 /nfs/dbraw/zinc/72/02/90/168720290.db2.gz JOAQUUHODLUSDH-UHFFFAOYSA-N 0 0 158.164 1.138 50 30 ADEARN Cc1cc(/C=N/O)ccn1 95115858 168725135 /nfs/dbraw/zinc/72/51/35/168725135.db2.gz IHYNYQGPHGYBBM-WEVVVXLNSA-N 0 0 136.154 1.198 50 30 ADEARN Cc1cc(C#N)cnc1Cl 49581983 168730045 /nfs/dbraw/zinc/73/00/45/168730045.db2.gz GKSKRJKZUDHSBZ-UHFFFAOYSA-N 0 0 152.584 1.915 50 30 in-vitro ADEARN Cc1cc(C(=O)CC#N)no1 89211584 168730511 /nfs/dbraw/zinc/73/05/11/168730511.db2.gz NVLHXSSBZDYPCB-UHFFFAOYSA-N 0 0 150.137 1.079 50 30 ADEARN Cc1cc(C#N)ccn1 4099779 168730626 /nfs/dbraw/zinc/73/06/26/168730626.db2.gz SBWJLHPCEHEABR-UHFFFAOYSA-N 0 0 118.139 1.262 50 30 in-vitro ADEARN Cc1cc(C)n(CCC#N)n1 2565664 168746724 /nfs/dbraw/zinc/74/67/24/168746724.db2.gz ICIVXBSKIBYPHR-UHFFFAOYSA-N 0 0 149.197 1.414 50 30 in-vitro ADEARN Cc1cc(C)n(CCC=O)n1 8549354 168747093 /nfs/dbraw/zinc/74/70/93/168747093.db2.gz YRWRIZNHJBFNDL-UHFFFAOYSA-N 0 0 152.197 1.089 50 30 in-vitro ADEARN Cc1cc(C)nc(C#N)c1 26459476 168749464 /nfs/dbraw/zinc/74/94/64/168749464.db2.gz AQFRWFUYNPZERK-UHFFFAOYSA-N 0 0 132.166 1.570 50 30 in-vitro ADEARN Cc1cc(CC#N)ccn1 35569994 168750913 /nfs/dbraw/zinc/75/09/13/168750913.db2.gz NDXCMHJYMLKKOB-UHFFFAOYSA-N 0 0 132.166 1.456 50 30 ADEARN Cc1cc(CC#N)ccc1[N+](=O)[O-] 34236414 168751532 /nfs/dbraw/zinc/75/15/32/168751532.db2.gz TZKDDKCXHPQTSC-UHFFFAOYSA-N 0 0 176.175 1.969 50 30 in-vitro ADEARN Cc1cc(Cl)ccc1/C(N)=N/O 2547144 168759778 /nfs/dbraw/zinc/75/97/78/168759778.db2.gz UFUULJCHNKBALO-UHFFFAOYSA-N 0 0 184.626 1.743 50 30 ADEARN Cc1cc(N)c(C#N)s1 15442537 168764008 /nfs/dbraw/zinc/76/40/08/168764008.db2.gz QRYUNVRWSZIEDZ-UHFFFAOYSA-N 0 0 138.195 1.510 50 30 in-vitro ADEARN Cc1cc(N)c(C)c(C#N)c1 95922424 168764640 /nfs/dbraw/zinc/76/46/40/168764640.db2.gz GBMHMRUGCQCDJK-UHFFFAOYSA-N 0 0 146.193 1.757 50 30 ADEARN Cc1cc(N(C)C)ccc1C#N 68592356 168764888 /nfs/dbraw/zinc/76/48/88/168764888.db2.gz AXADDPXGCNTXLC-UHFFFAOYSA-N 0 0 160.220 1.933 50 30 in-vitro ADEARN Cc1cc(N)cc(C#N)c1 72266048 168765588 /nfs/dbraw/zinc/76/55/88/168765588.db2.gz UNPIGVYJSNRGBR-UHFFFAOYSA-N 0 0 132.166 1.449 50 30 in-vitro ADEARN Cc1cc(N=[N+]=[N-])nc(N)n1 13510807 168769765 /nfs/dbraw/zinc/76/97/65/168769765.db2.gz HQIBHFNIQUHVEP-UHFFFAOYSA-N 0 0 150.145 1.309 50 30 ADEARN Cc1cc(NN)nc(Cl)c1C#N 12446178 168772649 /nfs/dbraw/zinc/77/26/49/168772649.db2.gz ANGKARXHIQGPKJ-UHFFFAOYSA-N 0 0 182.614 1.201 50 30 ADEARN Cc1cc2[nH]cnc2cc1C#N 45820636 168785096 /nfs/dbraw/zinc/78/50/96/168785096.db2.gz CGKBPDVAUAQRII-UHFFFAOYSA-N 0 0 157.176 1.743 50 30 ADEARN Cc1cc([N+](=O)[O-])ccc1CC#N 63046434 168785486 /nfs/dbraw/zinc/78/54/86/168785486.db2.gz OUQQDRKIUQLOOI-UHFFFAOYSA-N 0 0 176.175 1.969 50 30 in-vitro ADEARN Cc1ccc(/C=N/NC(N)=S)s1 95745 168796268 /nfs/dbraw/zinc/79/62/68/168796268.db2.gz DQHCYNJJYRJYLA-RUDMXATFSA-N 0 0 199.304 1.224 50 30 ADEARN Cc1ccc(/C=N/O)o1 100143325 168796308 /nfs/dbraw/zinc/79/63/08/168796308.db2.gz VJBRLHBYLMMWER-QPJJXVBHSA-N 0 0 125.127 1.396 50 30 in-vitro ADEARN Cc1ccc(/C(N)=N\O)cc1 12370924 168796848 /nfs/dbraw/zinc/79/68/48/168796848.db2.gz NKJXMLIWSJATEE-UHFFFAOYSA-N 0 0 150.181 1.090 50 30 in-vitro ADEARN Cc1ccc(C(=O)C(C#N)C#N)cc1 100359409 168798650 /nfs/dbraw/zinc/79/86/50/168798650.db2.gz BFGUXCOLDRHVOR-UHFFFAOYSA-N 0 0 184.198 1.841 50 30 ADEARN Cc1ccc(C#N)nc1 15903639 168798936 /nfs/dbraw/zinc/79/89/36/168798936.db2.gz LIEQVZZZYLHNRH-UHFFFAOYSA-N 0 0 118.139 1.262 50 30 in-vitro ADEARN Cc1ccc(C#N)nc1C 71254829 168799289 /nfs/dbraw/zinc/79/92/89/168799289.db2.gz FVMBQQAAYGQYLB-UHFFFAOYSA-N 0 0 132.166 1.570 50 30 in-vitro ADEARN Cc1ccc(C(=O)NCC#N)cc1 2451595 168801106 /nfs/dbraw/zinc/80/11/06/168801106.db2.gz MIDDMBTVJHCISN-UHFFFAOYSA-N 0 0 174.203 1.248 50 30 in-vitro ADEARN Cc1ccc(CNC(N)=S)cc1 8680903 168808366 /nfs/dbraw/zinc/80/83/66/168808366.db2.gz UNZSYIMZOJHWNX-UHFFFAOYSA-N 0 0 180.276 1.740 50 30 in-vitro ADEARN Cc1ccc(CC#N)cn1 32628157 168809904 /nfs/dbraw/zinc/80/99/04/168809904.db2.gz ZTPNSVPRINUIGX-UHFFFAOYSA-N 0 0 132.166 1.456 50 30 in-vitro ADEARN Cc1ccc(N)c(C#N)c1 409713 168822803 /nfs/dbraw/zinc/82/28/03/168822803.db2.gz OZLMBXPYRDASTP-UHFFFAOYSA-N 0 0 132.166 1.449 50 30 in-vitro ADEARN Cc1ccc(NC(=O)CC#N)cc1F 19434787 168823524 /nfs/dbraw/zinc/82/35/24/168823524.db2.gz NWSWPZAGHNBJIF-UHFFFAOYSA-N 0 0 192.193 1.986 50 30 ADEARN Cc1ccc(S(=O)(=O)CC#N)cc1 153619 168832610 /nfs/dbraw/zinc/83/26/10/168832610.db2.gz BBNNLJMGPASZPD-UHFFFAOYSA-N 0 0 195.243 1.292 50 30 in-vitro ADEARN Cc1ccc([C@@H](N)C#N)cc1 19987933 168834862 /nfs/dbraw/zinc/83/48/62/168834862.db2.gz JBPGQESINKVYLD-VIFPVBQESA-N 0 0 146.193 1.518 50 30 in-vitro ADEARN Cc1ccc([C@H]2CC(=O)C=C(N)C2)o1 95117729 168842425 /nfs/dbraw/zinc/84/24/25/168842425.db2.gz LJCUQTOIHVMSAJ-MRVPVSSYSA-N 0 0 191.230 1.877 50 30 ADEARN Cc1ccc([N+](=O)[O-])c(C#N)n1 21985809 168845360 /nfs/dbraw/zinc/84/53/60/168845360.db2.gz WJDGIPJZTYZBTJ-UHFFFAOYSA-N 0 0 163.136 1.170 50 30 ADEARN Cc1ccc([N+](=O)[O-])c(C#N)c1 3137040 168845605 /nfs/dbraw/zinc/84/56/05/168845605.db2.gz USQNWFKYQFQGLB-UHFFFAOYSA-N 0 0 162.148 1.775 50 30 in-vitro ADEARN Cc1ccc2cc(C#N)c(=O)oc2c1 20389826 168853813 /nfs/dbraw/zinc/85/38/13/168853813.db2.gz YQBAGUBBGLAYTD-UHFFFAOYSA-N 0 0 185.182 1.973 50 30 ADEARN Cc1ccc2nc(CC#N)[nH]c(=O)c2c1 5446367 168854803 /nfs/dbraw/zinc/85/48/03/168854803.db2.gz RJRFDNHOFBSCHO-UHFFFAOYSA-N 0 0 199.213 1.298 50 30 ADEARN Cc1ccc2oc(=O)n(CC#N)c2c1 386015 168856263 /nfs/dbraw/zinc/85/62/63/168856263.db2.gz IOSGAVZIYGIYKX-UHFFFAOYSA-N 0 0 188.186 1.427 50 30 ADEARN Cc1ccc2ncc(C#N)n2c1 82164227 168856781 /nfs/dbraw/zinc/85/67/81/168856781.db2.gz AQTVMUSIWJOFNA-UHFFFAOYSA-N 0 0 157.176 1.514 50 30 ADEARN Cc1ccc2occ(C#N)c(=O)c2c1 57723 168857012 /nfs/dbraw/zinc/85/70/12/168857012.db2.gz FNRLRLMPBIRUSQ-UHFFFAOYSA-N 0 0 185.182 1.973 50 30 in-vitro ADEARN Cc1cccc(/C=N/n2cnnc2)c1 554227 168861292 /nfs/dbraw/zinc/86/12/92/168861292.db2.gz RSQBDFRGZUXOOA-AWNIVKPZSA-N 0 0 186.218 1.469 50 30 ADEARN Cc1cccc(C#N)c1 1674308 168861296 /nfs/dbraw/zinc/86/12/96/168861296.db2.gz BOHCMQZJWOGWTA-UHFFFAOYSA-N 0 0 117.151 1.867 50 30 in-vitro ADEARN Cc1cccc(C/C(N)=N/O)c1 6302322 168863579 /nfs/dbraw/zinc/86/35/79/168863579.db2.gz PUBSVUGAWXVFMA-UHFFFAOYSA-N 0 0 164.208 1.284 50 30 ADEARN Cc1cccc(CNC(=O)CC#N)c1 16349176 168865434 /nfs/dbraw/zinc/86/54/34/168865434.db2.gz LPWHQZSHUPEDRU-UHFFFAOYSA-N 0 0 188.230 1.525 50 30 in-vitro ADEARN Cc1cccc([N+](=O)[O-])c1C#N 1995122 168876440 /nfs/dbraw/zinc/87/64/40/168876440.db2.gz BOTPDHNZLRJZOO-UHFFFAOYSA-N 0 0 162.148 1.775 50 30 in-vitro ADEARN Cc1cccnc1CCC#N 39051589 168886997 /nfs/dbraw/zinc/88/69/97/168886997.db2.gz LCSZUKGRJKOXRC-UHFFFAOYSA-N 0 0 146.193 1.846 50 30 in-vitro ADEARN Cc1ccn(CCC#N)c(=O)c1 57792379 168887718 /nfs/dbraw/zinc/88/77/18/168887718.db2.gz HGQGNOWAPYDBMZ-UHFFFAOYSA-N 0 0 162.192 1.070 50 30 ADEARN Cc1ccncc1C#N 330972 168892014 /nfs/dbraw/zinc/89/20/14/168892014.db2.gz XLAPHZHNODDMDD-UHFFFAOYSA-N 0 0 118.139 1.262 50 30 ADEARN Cc1ccnc2[nH]c(CC#N)nc12 45821141 168892144 /nfs/dbraw/zinc/89/21/44/168892144.db2.gz IAZHCZZYVVAUGK-UHFFFAOYSA-N 0 0 172.191 1.332 50 30 in-vitro ADEARN Cc1ccoc1C#N 39393085 168893417 /nfs/dbraw/zinc/89/34/17/168893417.db2.gz WOTHMXKTLKXPGE-UHFFFAOYSA-N 0 0 107.112 1.460 50 30 ADEARN Cc1ccsc1/C=N/NC(N)=S 11535998 168895202 /nfs/dbraw/zinc/89/52/02/168895202.db2.gz KZBSGHRWKGELTI-RUDMXATFSA-N 0 0 199.304 1.224 50 30 ADEARN Cc1ccsc1/C(N)=N/O 34961486 168895207 /nfs/dbraw/zinc/89/52/07/168895207.db2.gz OJCFONSCRYZDKG-UHFFFAOYSA-N 0 0 156.210 1.151 50 30 ADEARN Cc1ccsc1/C=N/O 165126 168895262 /nfs/dbraw/zinc/89/52/62/168895262.db2.gz ZZGCONMEXMLKLV-QPJJXVBHSA-N 0 0 141.195 1.865 50 30 in-vitro ADEARN Cc1ccsc1C#N 2510165 168895511 /nfs/dbraw/zinc/89/55/11/168895511.db2.gz ALZHYEITUZEZMT-UHFFFAOYSA-N 0 0 123.180 1.928 50 30 in-vitro ADEARN Cc1ccsc1/C=N/N 5885895 168895712 /nfs/dbraw/zinc/89/57/12/168895712.db2.gz SKHCOPNLUSARBA-XBXARRHUSA-N 0 0 140.211 1.349 50 30 ADEARN Cc1cn(-c2ccc(C#N)cc2)nc1N 54404861 168896812 /nfs/dbraw/zinc/89/68/12/168896812.db2.gz OVUHPMHYDJMIHR-UHFFFAOYSA-N 0 0 198.229 1.635 50 30 ADEARN Cc1cn2c(/C=N/O)c(C)nc2s1 7986270 168899471 /nfs/dbraw/zinc/89/94/71/168899471.db2.gz VDTQBBVNXNLCBZ-YCRREMRBSA-N 0 0 195.247 1.821 50 30 in-vitro ADEARN Cc1cnc(C#N)c([N+](=O)[O-])c1 43224387 168901109 /nfs/dbraw/zinc/90/11/09/168901109.db2.gz CWYBJZBJPJILCJ-UHFFFAOYSA-N 0 0 163.136 1.170 50 30 in-vitro ADEARN Cc1cnc(F)c(C#N)c1 71255846 168904406 /nfs/dbraw/zinc/90/44/06/168904406.db2.gz YTVKHKCASSZSOU-UHFFFAOYSA-N 0 0 136.129 1.401 50 30 in-vitro ADEARN Cc1cnc(Cl)cc1C#N 238524824 168904441 /nfs/dbraw/zinc/90/44/41/168904441.db2.gz LKKHBZMDFNANDV-UHFFFAOYSA-N 0 0 152.584 1.915 50 30 in-vitro ADEARN Cc1c[nH]c(=S)c(C#N)c1 120359 168907128 /nfs/dbraw/zinc/90/71/28/168907128.db2.gz HLASGKVMKXIMSD-UHFFFAOYSA-N 0 0 150.206 1.550 50 30 ADEARN Cc1cnccc1C#N 5420335 168911633 /nfs/dbraw/zinc/91/16/33/168911633.db2.gz SFNWPKSTEHBXSY-UHFFFAOYSA-N 0 0 118.139 1.262 50 30 in-vitro ADEARN Cc1cnn(C[C@H](C)C#N)c1 12394500 168915889 /nfs/dbraw/zinc/91/58/89/168915889.db2.gz UNAGNNHUDKZLIR-SSDOTTSWSA-N 0 0 149.197 1.351 50 30 ADEARN Cc1cnn(C[C@@H](C)C#N)c1 12394502 168916835 /nfs/dbraw/zinc/91/68/35/168916835.db2.gz UNAGNNHUDKZLIR-ZETCQYMHSA-N 0 0 149.197 1.351 50 30 ADEARN Cc1coc(N)c1C#N 71261189 168917321 /nfs/dbraw/zinc/91/73/21/168917321.db2.gz IPEZLDLJNUPTMI-UHFFFAOYSA-N 0 0 122.127 1.042 50 30 in-vitro ADEARN Cc1csc(C#N)c1 4290335 168918927 /nfs/dbraw/zinc/91/89/27/168918927.db2.gz KQMGQUQOZSZRBI-UHFFFAOYSA-N 0 0 123.180 1.928 50 30 in-vitro ADEARN Cc1csc(NC2=NCCC2)n1 2659332 168919087 /nfs/dbraw/zinc/91/90/87/168919087.db2.gz NEXDQKXCQHMXHE-UHFFFAOYSA-N 0 0 181.264 1.865 50 30 ADEARN Cc1csc(C#N)n1 43681906 168919724 /nfs/dbraw/zinc/91/97/24/168919724.db2.gz ZLJOKRUAKFPDRN-UHFFFAOYSA-N 0 0 124.168 1.323 50 30 in-vitro ADEARN Cc1nc(SCCCC#N)n[nH]1 41042119 168925821 /nfs/dbraw/zinc/92/58/21/168925821.db2.gz OVZLQLVIXPICGR-UHFFFAOYSA-N 0 0 182.252 1.509 50 30 ADEARN Cc1[nH]nc2c1C(=NN)CC(C)(C)C2 13510916 168926130 /nfs/dbraw/zinc/92/61/30/168926130.db2.gz GZUGKUWLSNFCMR-KPKJPENVSA-N 0 0 192.266 1.353 50 30 ADEARN Cc1[nH]nc2ncc(C#N)cc12 82405760 168928080 /nfs/dbraw/zinc/92/80/80/168928080.db2.gz SEGQGMVDNLBJLF-UHFFFAOYSA-N 0 0 158.164 1.138 50 30 ADEARN Cc1nc(CC#N)cs1 3190898 168937930 /nfs/dbraw/zinc/93/79/30/168937930.db2.gz RAPXHYYGOAFSEN-UHFFFAOYSA-N 0 0 138.195 1.518 50 30 in-vitro ADEARN Cc1nc(C2CC2)[nH]c(=S)c1C#N 20280906 168938069 /nfs/dbraw/zinc/93/80/69/168938069.db2.gz TUNFRJXODIDATO-UHFFFAOYSA-N 0 0 191.259 1.823 50 30 ADEARN Cc1nc(N)n(-c2ccc(C#N)cc2)n1 54404542 168945108 /nfs/dbraw/zinc/94/51/08/168945108.db2.gz VAFTWFWGBQBSNV-UHFFFAOYSA-N 0 0 199.217 1.030 50 30 in-vitro ADEARN Cc1nc2c(C#N)cccc2[nH]1 83269043 168953318 /nfs/dbraw/zinc/95/33/18/168953318.db2.gz XOMYGZVLPPCZMM-UHFFFAOYSA-N 0 0 157.176 1.743 50 30 in-vitro ADEARN Cc1nc2cc(C#N)ccc2n1C 20159599 168956508 /nfs/dbraw/zinc/95/65/08/168956508.db2.gz HJYJGQHRYUADIO-UHFFFAOYSA-N 0 0 171.203 1.753 50 30 in-vitro ADEARN Cc1nc2ccccn2c1/C=N/O 73647990 168957806 /nfs/dbraw/zinc/95/78/06/168957806.db2.gz PWNSSTJJKGZSPK-UXBLZVDNSA-N 0 0 175.191 1.451 50 30 ADEARN Cc1nc2ccccc2n1CC#N 11735091 168958486 /nfs/dbraw/zinc/95/84/86/168958486.db2.gz ZFYCTZWIDBOUPX-UHFFFAOYSA-N 0 0 171.203 1.868 50 30 in-vitro ADEARN Cc1ncc(C#N)cc1Cl 98179554 168961868 /nfs/dbraw/zinc/96/18/68/168961868.db2.gz ZTBGMWQLXAALOY-UHFFFAOYSA-N 0 0 152.584 1.915 50 30 in-vitro ADEARN Cc1ncc(C#N)c(Cl)n1 38540125 168962657 /nfs/dbraw/zinc/96/26/57/168962657.db2.gz HBTCIXIDTLGBFM-UHFFFAOYSA-N 0 0 153.572 1.310 50 30 in-vitro ADEARN Cc1ncc(CC#N)s1 68590219 168963163 /nfs/dbraw/zinc/96/31/63/168963163.db2.gz UHBCFVSAXWIXQY-UHFFFAOYSA-N 0 0 138.195 1.518 50 30 ADEARN Cc1nccn1[C@H](C)C#N 39078199 168977053 /nfs/dbraw/zinc/97/70/53/168977053.db2.gz ICQLQVWXFUWFRI-ZCFIWIBFSA-N 0 0 135.170 1.276 50 30 ADEARN Cc1ncsc1CC#N 71484821 168979825 /nfs/dbraw/zinc/97/98/25/168979825.db2.gz XVBUWDYLAGXYNP-UHFFFAOYSA-N 0 0 138.195 1.518 50 30 ADEARN Cc1nn(C(C)(C)C)c(N)c1C#N 478273 168981882 /nfs/dbraw/zinc/98/18/82/168981882.db2.gz GKBHVBJQBYKUHL-UHFFFAOYSA-N 0 0 178.239 1.400 50 30 ADEARN Cc1nn(C)c(C)c1C(=O)CC#N 12397791 168982052 /nfs/dbraw/zinc/98/20/52/168982052.db2.gz KGNFWMCFDNESHB-UHFFFAOYSA-N 0 0 177.207 1.133 50 30 ADEARN Cc1nn(C)c(Cl)c1C#N 1386965 168983141 /nfs/dbraw/zinc/98/31/41/168983141.db2.gz BVSBKLHMMUZYKA-UHFFFAOYSA-N 0 0 155.588 1.254 50 30 in-vitro ADEARN Cc1nn(C)c(Cl)c1CC#N 95829581 168983881 /nfs/dbraw/zinc/98/38/81/168983881.db2.gz YFBJZYXHGQPZRZ-UHFFFAOYSA-N 0 0 169.615 1.448 50 30 in-vitro ADEARN Cc1nn(CC#N)c(C)c1Cl 2537788 168985249 /nfs/dbraw/zinc/98/52/49/168985249.db2.gz OLOYPLHXOYMVOF-UHFFFAOYSA-N 0 0 169.615 1.677 50 30 ADEARN Cc1nn(CCC#N)cc1Cl 35655596 168985338 /nfs/dbraw/zinc/98/53/38/168985338.db2.gz BRWAQWFTWDXOFM-UHFFFAOYSA-N 0 0 169.615 1.759 50 30 ADEARN Cc1nnc(C)n1/N=C/c1ccco1 135488 168989654 /nfs/dbraw/zinc/98/96/54/168989654.db2.gz COBJDQRPMFZRMM-UXBLZVDNSA-N 0 0 190.206 1.370 50 30 ADEARN Cc1noc(C)c1CCS 9696392 168999338 /nfs/dbraw/zinc/99/93/38/168999338.db2.gz YCAOLMCCUVXXJA-UHFFFAOYSA-N 0 0 157.238 1.764 50 30 in-vitro ADEARN Cc1noc2ncc(/C=N/O)cc12 20283364 169002710 /nfs/dbraw/zinc/00/27/10/169002710.db2.gz PCLLMIDSQFJYSA-ONNFQVAWSA-N 0 0 177.163 1.339 50 30 in-vitro ADEARN Cc1noc2c1CC[C@H]1O[C@H]1CC2 6280262 169002819 /nfs/dbraw/zinc/00/28/19/169002819.db2.gz YFVOGMGWENIPGA-ZJUUUORDSA-N 0 0 179.219 1.629 50 30 ADEARN Cc1noc2c1CC[C@H]1O[C@@H]1CC2 2519427 169002937 /nfs/dbraw/zinc/00/29/37/169002937.db2.gz YFVOGMGWENIPGA-NXEZZACHSA-N 0 0 179.219 1.629 50 30 ADEARN Cc1noc2c1CC[C@@H]1O[C@H]1CC2 6280261 169003925 /nfs/dbraw/zinc/00/39/25/169003925.db2.gz YFVOGMGWENIPGA-UWVGGRQHSA-N 0 0 179.219 1.629 50 30 ADEARN Cc1noc2c1CC[C@@H]1O[C@@H]1CC2 6280260 169004011 /nfs/dbraw/zinc/00/40/11/169004011.db2.gz YFVOGMGWENIPGA-VHSXEESVSA-N 0 0 179.219 1.629 50 30 ADEARN Cc1nsc(C)c1C#N 3637495 169004198 /nfs/dbraw/zinc/00/41/98/169004198.db2.gz QOZDOEBUNQWUKA-UHFFFAOYSA-N 0 0 138.195 1.632 50 30 in-vitro ADEARN Cc1nsc(C#N)c1[N+](=O)[O-] 143696954 169004257 /nfs/dbraw/zinc/00/42/57/169004257.db2.gz KEDNVXAOZWAIKR-UHFFFAOYSA-N 0 0 169.165 1.231 50 30 ADEARN Cc1nsc(Cl)c1C#N 144215859 169004465 /nfs/dbraw/zinc/00/44/65/169004465.db2.gz HMGYCNGIPRCGJE-UHFFFAOYSA-N 0 0 158.613 1.977 50 30 in-vitro ADEARN Cc1nscc1C#N 34349027 169007164 /nfs/dbraw/zinc/00/71/64/169007164.db2.gz CLQASPKCRDAKSG-UHFFFAOYSA-N 0 0 124.168 1.323 50 30 ADEARN Cc1occc1C#N 40537992 169009331 /nfs/dbraw/zinc/00/93/31/169009331.db2.gz GSOVLYHQRYDZES-UHFFFAOYSA-N 0 0 107.112 1.460 50 30 in-vitro ADEARN Cc1occc1C(=O)CC#N 161229 169009511 /nfs/dbraw/zinc/00/95/11/169009511.db2.gz GHZZELMXQVEVPO-UHFFFAOYSA-N 0 0 149.149 1.684 50 30 in-vitro ADEARN Cc1oc(N)c(C#N)c1C 2564793 169009939 /nfs/dbraw/zinc/00/99/39/169009939.db2.gz ACHDPRAJHGRGDC-UHFFFAOYSA-N 0 0 136.154 1.350 50 30 in-vitro ADEARN Cc1sc(Cl)nc1C#N 95930439 169014630 /nfs/dbraw/zinc/01/46/30/169014630.db2.gz YGGCAYVGCYRFFL-UHFFFAOYSA-N 0 0 158.613 1.977 50 30 in-vitro ADEARN Cc1sc(N)c(C#N)c1CCC#N 12372143 169015573 /nfs/dbraw/zinc/01/55/73/169015573.db2.gz LUGWCGHSHPOTSQ-UHFFFAOYSA-N 0 0 191.259 1.967 50 30 ADEARN Cc1sc(N)c(C#N)c1C 4043886 169015603 /nfs/dbraw/zinc/01/56/03/169015603.db2.gz DTDMOFLHHZZNFB-UHFFFAOYSA-N 0 0 152.222 1.819 50 30 in-vitro ADEARN Cc1snc(SCC#N)c1C#N 2558762 169016405 /nfs/dbraw/zinc/01/64/05/169016405.db2.gz FXYZDVSVYWDQDS-UHFFFAOYSA-N 0 0 195.272 1.939 50 30 in-vitro ADEARN Cn1c(=O)oc2ccc(CC#N)cc21 82588168 169028642 /nfs/dbraw/zinc/02/86/42/169028642.db2.gz KUIGYCIIRCNSCQ-UHFFFAOYSA-N 0 0 188.186 1.198 50 30 in-vitro 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0 171.203 1.639 50 30 in-vitro ADEARN Cn1c(C#N)nc2ccccc21 13226914 169031782 /nfs/dbraw/zinc/03/17/82/169031782.db2.gz SDEGFWBPPCBOML-UHFFFAOYSA-N 0 0 157.176 1.445 50 30 in-vitro ADEARN Cn1c(C2CC2)cnc1C#N 18586332 169031846 /nfs/dbraw/zinc/03/18/46/169031846.db2.gz INLBWPIAKPGPMI-UHFFFAOYSA-N 0 0 147.181 1.169 50 30 ADEARN Cn1c(Cl)cnc1CC#N 36379814 169032819 /nfs/dbraw/zinc/03/28/19/169032819.db2.gz OBETXBFHKKKVMT-UHFFFAOYSA-N 0 0 155.588 1.140 50 30 in-vitro ADEARN Cn1c(N)nc2c(C#N)cccc21 95829376 169032934 /nfs/dbraw/zinc/03/29/34/169032934.db2.gz CBFUQOZEBASVOV-UHFFFAOYSA-N 0 0 172.191 1.027 50 30 in-vitro ADEARN Cn1c2c(cc(C#N)c1=O)CCCC2 82675026 169034754 /nfs/dbraw/zinc/03/47/54/169034754.db2.gz BWGFDJAYNQDVMJ-UHFFFAOYSA-N 0 0 188.230 1.136 50 30 ADEARN Cn1cc(Br)cc1C#N 66442627 169036166 /nfs/dbraw/zinc/03/61/66/169036166.db2.gz BDLUSUZCSSZHDN-UHFFFAOYSA-N 0 0 185.024 1.659 50 30 in-vitro ADEARN Cn1cc(C#N)c(C(F)(F)F)n1 40538469 169036347 /nfs/dbraw/zinc/03/63/47/169036347.db2.gz 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/nfs/dbraw/zinc/04/28/39/169042839.db2.gz HJOFLALMDZWZME-UHFFFAOYSA-N 0 0 157.176 1.445 50 30 ADEARN Cn1cc2cccc(C#N)c2n1 36533294 169042918 /nfs/dbraw/zinc/04/29/18/169042918.db2.gz PFBJGTOYNQTJGT-UHFFFAOYSA-N 0 0 157.176 1.445 50 30 in-vitro ADEARN Cn1cc2ccc(C#N)cc2n1 36533292 169043223 /nfs/dbraw/zinc/04/32/23/169043223.db2.gz RNNYSIHFLHIMMU-UHFFFAOYSA-N 0 0 157.176 1.445 50 30 in-vitro ADEARN Cn1ccc(-c2cccc(C#N)c2)n1 12370661 169043382 /nfs/dbraw/zinc/04/33/82/169043382.db2.gz FLALRGXSUSNEAF-UHFFFAOYSA-N 0 0 183.214 1.959 50 30 in-vitro ADEARN Cn1ccc(-c2ccc(C#N)cc2)n1 12370176 169043654 /nfs/dbraw/zinc/04/36/54/169043654.db2.gz OGJIPYGVYSEOQL-UHFFFAOYSA-N 0 0 183.214 1.959 50 30 in-vitro ADEARN Cn1cc2c(C#N)cccc2n1 36533289 169043756 /nfs/dbraw/zinc/04/37/56/169043756.db2.gz IXVBGVWMIAYPNJ-UHFFFAOYSA-N 0 0 157.176 1.445 50 30 ADEARN Cn1ccc(Br)c1C#N 98179497 169045078 /nfs/dbraw/zinc/04/50/78/169045078.db2.gz OQBXBVPNICHTOS-UHFFFAOYSA-N 0 0 185.024 1.659 50 30 ADEARN Cn1ccc2c(/C(N)=N\O)cccc21 97455062 169046687 /nfs/dbraw/zinc/04/66/87/169046687.db2.gz BCJXDZGIFOIGOL-UHFFFAOYSA-N 0 0 189.218 1.273 50 30 ADEARN Cn1cccc1C(=O)CC#N 2574905 169048713 /nfs/dbraw/zinc/04/87/13/169048713.db2.gz LJGLZWHJQFTJSS-UHFFFAOYSA-N 0 0 148.165 1.121 50 30 in-vitro ADEARN Cn1cccc1CC#N 2242708 169050112 /nfs/dbraw/zinc/05/01/12/169050112.db2.gz ROSYAUHHRKAPHX-UHFFFAOYSA-N 0 0 120.155 1.091 50 30 ADEARN Cn1ccnc1SCCC#N 11535666 169054350 /nfs/dbraw/zinc/05/43/50/169054350.db2.gz AFVLLDNHUWLBJZ-UHFFFAOYSA-N 0 0 167.237 1.426 50 30 ADEARN Cn1cnc2cc(C#N)ccc21 20159610 169055918 /nfs/dbraw/zinc/05/59/18/169055918.db2.gz PJHYDBVFHHMVCS-UHFFFAOYSA-N 0 0 157.176 1.445 50 30 in-vitro ADEARN Cn1cncc1C#C[Si](C)(C)C 170159936 169058746 /nfs/dbraw/zinc/05/87/46/169058746.db2.gz ZNCKMUMVQDCZBO-UHFFFAOYSA-N 0 0 178.311 1.649 50 30 ADEARN Cn1nc(-c2ccccc2)nc1CC#N 75600553 169059009 /nfs/dbraw/zinc/05/90/09/169059009.db2.gz AGRHTSRTEOISJU-UHFFFAOYSA-N 0 0 198.229 1.548 50 30 in-vitro ADEARN Cn1nc(C#N)c2ccccc21 1725911 169059924 /nfs/dbraw/zinc/05/99/24/169059924.db2.gz XXPCFXLOLXYNRI-UHFFFAOYSA-N 0 0 157.176 1.445 50 30 in-vitro ADEARN Cn1nc(CC#N)c2ccccc21 84242819 169060898 /nfs/dbraw/zinc/06/08/98/169060898.db2.gz AWBGINSRBGITQS-UHFFFAOYSA-N 0 0 171.203 1.639 50 30 in-vitro ADEARN Cn1nc(CC#N)cc1C1CC1 41167668 169061613 /nfs/dbraw/zinc/06/16/13/169061613.db2.gz QFDIVXYYQNEJRT-UHFFFAOYSA-N 0 0 161.208 1.364 50 30 ADEARN Cn1nc(C2CC2)cc1CC#N 72209551 169062039 /nfs/dbraw/zinc/06/20/39/169062039.db2.gz MQYZMYIJULORSH-UHFFFAOYSA-N 0 0 161.208 1.364 50 30 ADEARN Cn1nc(C(F)(F)F)cc1CC#N 72209698 169062071 /nfs/dbraw/zinc/06/20/71/169062071.db2.gz ISEAHNXKEIXGTH-UHFFFAOYSA-N 0 0 189.140 1.505 50 30 ADEARN Cn1nc(C(C)(C)C)cc1C#N 91695978 169062182 /nfs/dbraw/zinc/06/21/82/169062182.db2.gz YGOFTHGEBJWMPA-UHFFFAOYSA-N 0 0 163.224 1.589 50 30 ADEARN Cn1ncc(C#N)c1Br 72190393 169062629 /nfs/dbraw/zinc/06/26/29/169062629.db2.gz BFZMLKFSKFFWCY-UHFFFAOYSA-N 0 0 186.012 1.054 50 30 in-vitro ADEARN Cn1nc2ccccc2c1C#N 1725909 169063379 /nfs/dbraw/zinc/06/33/79/169063379.db2.gz ZRCUSWGKZMCOJM-UHFFFAOYSA-N 0 0 157.176 1.445 50 30 in-vitro ADEARN Cn1ncc(Br)c1C#N 225507 169063465 /nfs/dbraw/zinc/06/34/65/169063465.db2.gz MLHTXTFSAKYMMD-UHFFFAOYSA-N 0 0 186.012 1.054 50 30 ADEARN Cn1ncc2ccc(C#N)cc21 36533285 169064948 /nfs/dbraw/zinc/06/49/48/169064948.db2.gz WMKXQAVXMOAOAG-UHFFFAOYSA-N 0 0 157.176 1.445 50 30 in-vitro ADEARN Cn1ncc(Cl)c1CC#N 72209653 169065302 /nfs/dbraw/zinc/06/53/02/169065302.db2.gz RYQYFRNFBPOQFL-UHFFFAOYSA-N 0 0 155.588 1.140 50 30 ADEARN Cn1ncc2cc(C#N)ccc21 36533282 169065804 /nfs/dbraw/zinc/06/58/04/169065804.db2.gz QAXKWSDDUMHXFE-UHFFFAOYSA-N 0 0 157.176 1.445 50 30 in-vitro ADEARN FC(F)(F)CCS 40571347 169071140 /nfs/dbraw/zinc/07/11/40/169071140.db2.gz XCDTWHHINWNFHY-UHFFFAOYSA-N 0 0 130.134 1.869 50 30 in-vitro ADEARN FC(F)(F)CS 4501362 169071329 /nfs/dbraw/zinc/07/13/29/169071329.db2.gz RYRLLAOLJVDVNN-UHFFFAOYSA-N 0 0 116.107 1.479 50 30 ADEARN FC(F)(F)C1(C(F)(F)F)CO1 16082629 169071406 /nfs/dbraw/zinc/07/14/06/169071406.db2.gz NYZSKEULTVZUAW-UHFFFAOYSA-N 0 0 180.047 1.880 50 30 in-vitro ADEARN FC(F)(F)C[C@H]1CO1 8100986 169071474 /nfs/dbraw/zinc/07/14/74/169071474.db2.gz KSAGWVJHDZAMEZ-VKHMYHEASA-N 0 0 126.077 1.338 50 30 in-vitro ADEARN FC(F)(F)C[C@@H]1CO1 2530944 169072059 /nfs/dbraw/zinc/07/20/59/169072059.db2.gz KSAGWVJHDZAMEZ-GSVOUGTGSA-N 0 0 126.077 1.338 50 30 in-vitro ADEARN FC(F)C(F)(F)COC[C@H]1CO1 4290069 169073873 /nfs/dbraw/zinc/07/38/73/169073873.db2.gz DATKALAKXGFGPI-BYPYZUCNSA-N 0 0 188.120 1.302 50 30 in-vitro ADEARN FC(F)C(F)(F)COC[C@@H]1CO1 2515998 169074867 /nfs/dbraw/zinc/07/48/67/169074867.db2.gz DATKALAKXGFGPI-SCSAIBSYSA-N 0 0 188.120 1.302 50 30 in-vitro ADEARN FC(F)C(F)(F)OC[C@H]1CO1 4976474 169075001 /nfs/dbraw/zinc/07/50/01/169075001.db2.gz HFNPKDDYCOMYLN-GSVOUGTGSA-N 0 0 174.093 1.260 50 30 ADEARN FC(F)C(F)(F)OC[C@@H]1CO1 2584570 169075103 /nfs/dbraw/zinc/07/51/03/169075103.db2.gz HFNPKDDYCOMYLN-VKHMYHEASA-N 0 0 174.093 1.260 50 30 ADEARN FC1(F)CCC[C@@H]2O[C@@H]21 66055184 169076112 /nfs/dbraw/zinc/07/61/12/169076112.db2.gz OSKDANUBQCCDRI-WHFBIAKZSA-N 0 0 134.125 1.573 50 30 in-vitro ADEARN FC1(F)CCC[C@H]2O[C@H]21 66055183 169077080 /nfs/dbraw/zinc/07/70/80/169077080.db2.gz OSKDANUBQCCDRI-RFZPGFLSSA-N 0 0 134.125 1.573 50 30 in-vitro ADEARN Fc1ccc(/C=N/n2cnnc2)cc1 60136 169081837 /nfs/dbraw/zinc/08/18/37/169081837.db2.gz KSAZKJYZXLBFPA-WLRTZDKTSA-N 0 0 190.181 1.299 50 30 ADEARN Fc1ccc(C[C@@H]2CO2)cc1 39222400 169082443 /nfs/dbraw/zinc/08/24/43/169082443.db2.gz KAKVFQDCNJBRFO-SECBINFHSA-N 0 0 152.168 1.767 50 30 in-vitro ADEARN Fc1ccc(OC[C@@H]2CO2)cc1 162775 169082632 /nfs/dbraw/zinc/08/26/32/169082632.db2.gz CGWDABYOHPEOAD-SECBINFHSA-N 0 0 168.167 1.603 50 30 in-vitro ADEARN Fc1ccc(OC[C@H]2CO2)cc1 162774 169083018 /nfs/dbraw/zinc/08/30/18/169083018.db2.gz CGWDABYOHPEOAD-VIFPVBQESA-N 0 0 168.167 1.603 50 30 in-vitro ADEARN Fc1ccc(OC[C@H]2CO2)c(F)c1 19256757 169083074 /nfs/dbraw/zinc/08/30/74/169083074.db2.gz MGDNUWJCVFIMAJ-SSDOTTSWSA-N 0 0 186.157 1.742 50 30 ADEARN Fc1ccc(OC[C@@H]2CO2)c(F)c1 19256755 169083129 /nfs/dbraw/zinc/08/31/29/169083129.db2.gz MGDNUWJCVFIMAJ-ZETCQYMHSA-N 0 0 186.157 1.742 50 30 ADEARN Fc1ccc(C[C@H]2CO2)cc1 39222402 169083207 /nfs/dbraw/zinc/08/32/07/169083207.db2.gz KAKVFQDCNJBRFO-VIFPVBQESA-N 0 0 152.168 1.767 50 30 in-vitro ADEARN Fc1ccc([C@@H]2CO2)cc1 2584571 169084040 /nfs/dbraw/zinc/08/40/40/169084040.db2.gz ICVNPQMUUHPPOK-QMMMGPOBSA-N 0 0 138.141 1.897 50 30 in-vitro ADEARN Fc1ccc([C@H]2CO2)cc1 2510825 169084606 /nfs/dbraw/zinc/08/46/06/169084606.db2.gz ICVNPQMUUHPPOK-MRVPVSSYSA-N 0 0 138.141 1.897 50 30 in-vitro ADEARN Fc1cccc(OC[C@@H]2CO2)c1 22210330 169086302 /nfs/dbraw/zinc/08/63/02/169086302.db2.gz SESYYUSVZQAGGO-SECBINFHSA-N 0 0 168.167 1.603 50 30 ADEARN Fc1cccc(/C=N/n2cnnc2)c1 520432 169086347 /nfs/dbraw/zinc/08/63/47/169086347.db2.gz BNDXIZPBMCIRAD-WLRTZDKTSA-N 0 0 190.181 1.299 50 30 ADEARN Fc1cccc(OC[C@H]2CO2)c1 22210333 169086846 /nfs/dbraw/zinc/08/68/46/169086846.db2.gz SESYYUSVZQAGGO-VIFPVBQESA-N 0 0 168.167 1.603 50 30 ADEARN Fc1cccc([C@H]2CO2)c1 18899435 169087248 /nfs/dbraw/zinc/08/72/48/169087248.db2.gz HNBRZCKMGQHNJA-MRVPVSSYSA-N 0 0 138.141 1.897 50 30 in-vitro ADEARN Fc1ccccc1C=Nc1nc[nH]n1 80316330 169087500 /nfs/dbraw/zinc/08/75/00/169087500.db2.gz FSPUMWZOZLRXDH-VZUCSPMQSA-N 0 0 190.181 1.694 50 30 ADEARN Fc1ccccc1OC[C@H]1CO1 1704098 169087505 /nfs/dbraw/zinc/08/75/05/169087505.db2.gz ZGBJAUZQXAADQJ-SSDOTTSWSA-N 0 0 168.167 1.603 50 30 ADEARN Fc1ccccc1COC[C@@H]1CO1 4200083 169087572 /nfs/dbraw/zinc/08/75/72/169087572.db2.gz ZAFPBCXHHHJTOV-SECBINFHSA-N 0 0 182.194 1.741 50 30 ADEARN Fc1cccc([C@@H]2CO2)c1 18899433 169087792 /nfs/dbraw/zinc/08/77/92/169087792.db2.gz HNBRZCKMGQHNJA-QMMMGPOBSA-N 0 0 138.141 1.897 50 30 in-vitro ADEARN Fc1ccccc1OC[C@@H]1CO1 4995183 169087850 /nfs/dbraw/zinc/08/78/50/169087850.db2.gz ZGBJAUZQXAADQJ-ZETCQYMHSA-N 0 0 168.167 1.603 50 30 ADEARN Fc1ccccc1COC[C@H]1CO1 4200084 169087990 /nfs/dbraw/zinc/08/79/90/169087990.db2.gz ZAFPBCXHHHJTOV-VIFPVBQESA-N 0 0 182.194 1.741 50 30 ADEARN Fc1ccccc1/C=N/n1cnnc1 494767 169088333 /nfs/dbraw/zinc/08/83/33/169088333.db2.gz DACQSBICSOCPMJ-WLRTZDKTSA-N 0 0 190.181 1.299 50 30 ADEARN Fc1ccccc1[C@H]1CO1 19730647 169089532 /nfs/dbraw/zinc/08/95/32/169089532.db2.gz YZPBMJZGHIBDAM-MRVPVSSYSA-N 0 0 138.141 1.897 50 30 in-vitro ADEARN Fc1ccccc1[C@@H]1CO1 19730646 169089790 /nfs/dbraw/zinc/08/97/90/169089790.db2.gz YZPBMJZGHIBDAM-QMMMGPOBSA-N 0 0 138.141 1.897 50 30 in-vitro ADEARN N#CC#Cc1ccc(C=O)cc1 257355109 169090718 /nfs/dbraw/zinc/09/07/18/169090718.db2.gz LYISHMGQKXLBHI-UHFFFAOYSA-N 0 0 155.156 1.374 50 30 ADEARN N#CNC(=N)c1ccc(F)cc1 91696022 169091172 /nfs/dbraw/zinc/09/11/72/169091172.db2.gz MDXDJBWDSAKQPS-UHFFFAOYSA-N 0 0 163.155 1.012 50 30 ADEARN N#CNC(=N)c1cccc(F)c1 91696030 169091277 /nfs/dbraw/zinc/09/12/77/169091277.db2.gz RAARJNIPSQIZHI-UHFFFAOYSA-N 0 0 163.155 1.012 50 30 ADEARN N#CC#Cc1ccc(F)cc1 36447867 169091305 /nfs/dbraw/zinc/09/13/05/169091305.db2.gz JQGQZJGQARLUAK-UHFFFAOYSA-N 0 0 145.136 1.701 50 30 ADEARN N#CNC(=N)Cc1cccc(Cl)c1 47218713 169091564 /nfs/dbraw/zinc/09/15/64/169091564.db2.gz JIHILOFXSSKHGR-UHFFFAOYSA-N 0 0 193.637 1.721 50 30 ADEARN N#CNC(=N)Nc1cccc(Cl)c1 13116101 169091608 /nfs/dbraw/zinc/09/16/08/169091608.db2.gz SPFMUWHUTCONCN-UHFFFAOYSA-N 0 0 194.625 1.548 50 30 ADEARN N#CCC(=O)NCCc1ccccc1 122695 169092264 /nfs/dbraw/zinc/09/22/64/169092264.db2.gz OQQDNRCAXZQBCE-UHFFFAOYSA-N 0 0 188.230 1.259 50 30 in-vitro ADEARN N#CCC(=O)C1CCC1 34939696 169092312 /nfs/dbraw/zinc/09/23/12/169092312.db2.gz BAJYSJUMDLMTGH-UHFFFAOYSA-N 0 0 123.155 1.269 50 30 in-vitro ADEARN N#CC1CC(C#N)CC(C#N)C1 34545679 169092331 /nfs/dbraw/zinc/09/23/31/169092331.db2.gz VMUOSHREZKXCIV-UHFFFAOYSA-N 0 0 159.192 1.590 50 30 in-vitro ADEARN N#CC1CCC2(CC1)OCCO2 32627957 169092350 /nfs/dbraw/zinc/09/23/50/169092350.db2.gz WZWQNWWFCHNJON-UHFFFAOYSA-N 0 0 167.208 1.443 50 30 in-vitro ADEARN N#CC1CC(F)(F)C1 42750804 169092419 /nfs/dbraw/zinc/09/24/19/169092419.db2.gz RCXLAPBURAMYKG-UHFFFAOYSA-N 0 0 117.098 1.555 50 30 in-vitro ADEARN N#CC1CCC1 2560408 169092540 /nfs/dbraw/zinc/09/25/40/169092540.db2.gz GFBLFDSCAKHHGX-UHFFFAOYSA-N 0 0 81.118 1.310 50 30 ADEARN N#CC1CCSCC1 12370684 169092550 /nfs/dbraw/zinc/09/25/50/169092550.db2.gz DQKVZWAEWJUKAX-UHFFFAOYSA-N 0 0 127.212 1.653 50 30 in-vitro ADEARN N#CC1C[C@@H]2CC[C@H](C1)O2 97757516 169092571 /nfs/dbraw/zinc/09/25/71/169092571.db2.gz XBUUNYOCQXPUMU-IEESLHIDSA-N 0 0 137.182 1.468 50 30 ADEARN N#CC1Cc2ccccc2C1 37374902 169092577 /nfs/dbraw/zinc/09/25/77/169092577.db2.gz DNZFSDYPKGZHAA-UHFFFAOYSA-N 0 0 143.189 1.925 50 30 in-vitro ADEARN N#CC1=NCc2ccccc2N1 72329986 169092623 /nfs/dbraw/zinc/09/26/23/169092623.db2.gz RBDBJAQQHWVTMD-UHFFFAOYSA-N 0 0 157.176 1.343 50 30 ADEARN N#CC1CCCC1 2560410 169092641 /nfs/dbraw/zinc/09/26/41/169092641.db2.gz SVPZJHKVRMRREG-UHFFFAOYSA-N 0 0 95.145 1.700 50 30 in-vitro ADEARN N#CCC(=O)C1CC(F)(F)C1 95627666 169092644 /nfs/dbraw/zinc/09/26/44/169092644.db2.gz XZOQNSZPBYTVMA-UHFFFAOYSA-N 0 0 159.135 1.514 50 30 in-vitro ADEARN N#CC1CCC(C#N)CC1 410179 169092755 /nfs/dbraw/zinc/09/27/55/169092755.db2.gz MGWYSXZGBRHJNE-UHFFFAOYSA-N 0 0 134.182 1.840 50 30 ADEARN N#CCC(=O)C1CCCC1 2599193 169092823 /nfs/dbraw/zinc/09/28/23/169092823.db2.gz FOCJXECLIBAZSA-UHFFFAOYSA-N 0 0 137.182 1.659 50 30 in-vitro ADEARN N#CCC(=O)NC1CCCCC1 91989 169092845 /nfs/dbraw/zinc/09/28/45/169092845.db2.gz RURWLUVLDBYUEN-UHFFFAOYSA-N 0 0 166.224 1.349 50 30 in-vitro ADEARN N#CC1CC(F)C1 107258631 169092907 /nfs/dbraw/zinc/09/29/07/169092907.db2.gz OIFZJLTVCXMCIE-UHFFFAOYSA-N 0 0 99.108 1.258 50 30 ADEARN N#CCC(=O)Cc1ccccc1 41167508 169093019 /nfs/dbraw/zinc/09/30/19/169093019.db2.gz MGPKTKXUWSVAMY-UHFFFAOYSA-N 0 0 159.188 1.712 50 30 in-vitro ADEARN N#CC1C=CC=CC=C1 2556987 169093034 /nfs/dbraw/zinc/09/30/34/169093034.db2.gz LADCKIXFXIKHQM-UHFFFAOYSA-N 0 0 117.151 1.808 50 30 in-vitro ADEARN N#CC1CCC(=O)CC1 54962312 169093091 /nfs/dbraw/zinc/09/30/91/169093091.db2.gz QIWQJGMBIABGRX-UHFFFAOYSA-N 0 0 123.155 1.269 50 30 in-vitro ADEARN N#CCC(=O)NC1CCCCCC1 4611732 169093191 /nfs/dbraw/zinc/09/31/91/169093191.db2.gz KHOBYMKDHBZKGM-UHFFFAOYSA-N 0 0 180.251 1.739 50 30 in-vitro ADEARN N#CC1CCC(O)CC1 39254967 169093193 /nfs/dbraw/zinc/09/31/93/169093193.db2.gz WXWQWXGBEHIOBL-UHFFFAOYSA-N 0 0 125.171 1.061 50 30 in-vitro ADEARN N#CCC(=O)N1CCCCCC1 3772151 169093216 /nfs/dbraw/zinc/09/32/16/169093216.db2.gz RQFYTYZQYOWZRM-UHFFFAOYSA-N 0 0 166.224 1.303 50 30 ADEARN N#CCC(=O)N1CCc2ccccc21 1409215 169093384 /nfs/dbraw/zinc/09/33/84/169093384.db2.gz JQVNXWCYPBOGSG-UHFFFAOYSA-N 0 0 186.214 1.489 50 30 ADEARN N#CCCCO[C@H]1CCCCO1 59555868 169093893 /nfs/dbraw/zinc/09/38/93/169093893.db2.gz KCKWYRDLRJEQDV-VIFPVBQESA-N 0 0 169.224 1.833 50 30 ADEARN N#CCCCO[C@@H]1CCCCO1 59555867 169093894 /nfs/dbraw/zinc/09/38/94/169093894.db2.gz KCKWYRDLRJEQDV-SECBINFHSA-N 0 0 169.224 1.833 50 30 ADEARN N#CCC[C@H]1CCCC1=O 5134409 169094582 /nfs/dbraw/zinc/09/45/82/169094582.db2.gz UVVOIPOAZZQJDF-SSDOTTSWSA-N 0 0 137.182 1.659 50 30 ADEARN N#CCCn1c(=O)cnc2ccccc21 2544856 169094762 /nfs/dbraw/zinc/09/47/62/169094762.db2.gz YDLSGAAGRFUWMP-UHFFFAOYSA-N 0 0 199.213 1.310 50 30 ADEARN N#CCCc1ccco1 45071303 169094811 /nfs/dbraw/zinc/09/48/11/169094811.db2.gz VHTUKWXCIFHXKN-UHFFFAOYSA-N 0 0 121.139 1.736 50 30 in-vitro ADEARN N#CCCn1ncc2ccccc21 3076455 169094872 /nfs/dbraw/zinc/09/48/72/169094872.db2.gz LYGBKKOGWPGQGA-UHFFFAOYSA-N 0 0 171.203 1.950 50 30 ADEARN N#CCN(CC#N)C(=O)c1ccccc1 3193680 169094882 /nfs/dbraw/zinc/09/48/82/169094882.db2.gz FRUXIIRDYWNZKC-UHFFFAOYSA-N 0 0 199.213 1.176 50 30 ADEARN N#CCCc1ccc(O)cc1 1635610 169094993 /nfs/dbraw/zinc/09/49/93/169094993.db2.gz KDMJGLYRWRHKJS-UHFFFAOYSA-N 0 0 147.177 1.848 50 30 in-vitro ADEARN N#CCCSc1nncs1 19847666 169095090 /nfs/dbraw/zinc/09/50/90/169095090.db2.gz WZUHJQIAKKLVKX-UHFFFAOYSA-N 0 0 171.250 1.544 50 30 ADEARN N#CCCn1ccc(C(F)(F)F)n1 26547498 169095184 /nfs/dbraw/zinc/09/51/84/169095184.db2.gz SPLIFMCZVSDIMY-UHFFFAOYSA-N 0 0 189.140 1.816 50 30 ADEARN N#CCC[C@H]1CCCCO1 34407647 169095245 /nfs/dbraw/zinc/09/52/45/169095245.db2.gz BQXASVKKJVHYGI-MRVPVSSYSA-N 0 0 139.198 1.859 50 30 in-vitro ADEARN N#CCCn1ncc2ccccc2c1=O 2529417 169095275 /nfs/dbraw/zinc/09/52/75/169095275.db2.gz YZLDDYHWCLLKGI-UHFFFAOYSA-N 0 0 199.213 1.310 50 30 ADEARN N#CCCn1c(=O)oc2ccccc21 2169249 169095435 /nfs/dbraw/zinc/09/54/35/169095435.db2.gz CAVKDMJWXRXNJH-UHFFFAOYSA-N 0 0 188.186 1.508 50 30 in-vitro ADEARN N#CCCc1ccccn1 14987721 169095467 /nfs/dbraw/zinc/09/54/67/169095467.db2.gz KWGZNYCFTYOQHV-UHFFFAOYSA-N 0 0 132.166 1.538 50 30 in-vitro ADEARN N#CCCSc1nnnn1C1CC1 19847654 169095472 /nfs/dbraw/zinc/09/54/72/169095472.db2.gz PSYHFFPNEBXHEN-UHFFFAOYSA-N 0 0 195.251 1.014 50 30 ADEARN N#CCCn1cc(Cl)cn1 2537005 169095476 /nfs/dbraw/zinc/09/54/76/169095476.db2.gz DLPSTMNNCCEIGU-UHFFFAOYSA-N 0 0 155.588 1.450 50 30 ADEARN N#CCCn1cnc(N=[N+]=[N-])n1 35464036 169095489 /nfs/dbraw/zinc/09/54/89/169095489.db2.gz DGFZOJVBWQUZRR-UHFFFAOYSA-N 0 0 163.144 1.134 50 30 ADEARN N#CCC[C@@H]1CCCCO1 34407646 169095512 /nfs/dbraw/zinc/09/55/12/169095512.db2.gz BQXASVKKJVHYGI-QMMMGPOBSA-N 0 0 139.198 1.859 50 30 in-vitro ADEARN N#CCC[C@@H]1CCCC1=O 5134598 169095549 /nfs/dbraw/zinc/09/55/49/169095549.db2.gz UVVOIPOAZZQJDF-ZETCQYMHSA-N 0 0 137.182 1.659 50 30 ADEARN N#CCCn1nccc1C1CC1 12394918 169095553 /nfs/dbraw/zinc/09/55/53/169095553.db2.gz UHWYNVYBMLLOKR-UHFFFAOYSA-N 0 0 161.208 1.674 50 30 ADEARN N#CCCn1cnc2ccccc21 8584709 169095603 /nfs/dbraw/zinc/09/56/03/169095603.db2.gz HCNGGCURDWJVBE-UHFFFAOYSA-N 0 0 171.203 1.950 50 30 in-vitro ADEARN N#CCCn1cccc1 1718831 169095651 /nfs/dbraw/zinc/09/56/51/169095651.db2.gz IYOLJLGYJMJLSU-UHFFFAOYSA-N 0 0 120.155 1.402 50 30 in-vitro ADEARN N#CCCn1cnc2ccccc2c1=O 2529418 169095766 /nfs/dbraw/zinc/09/57/66/169095766.db2.gz PPNCDUJYUDSEKY-UHFFFAOYSA-N 0 0 199.213 1.310 50 30 in-vitro ADEARN N#CCCn1nnc2ccccc21 1684353 169095802 /nfs/dbraw/zinc/09/58/02/169095802.db2.gz ANMOBWUFLHVUBF-UHFFFAOYSA-N 0 0 172.191 1.345 50 30 ADEARN N#CCCc1cccnc1 8699947 169095854 /nfs/dbraw/zinc/09/58/54/169095854.db2.gz HLLQLVYVGPYYBK-UHFFFAOYSA-N 0 0 132.166 1.538 50 30 ADEARN N#CCCn1cccc1C=O 2577970 169095915 /nfs/dbraw/zinc/09/59/15/169095915.db2.gz SUUQLYBKCBUSAR-UHFFFAOYSA-N 0 0 148.165 1.214 50 30 in-vitro ADEARN N#CCN1CCc2ccccc21 11804966 169096241 /nfs/dbraw/zinc/09/62/41/169096241.db2.gz BRGHGUOTLPIBKE-UHFFFAOYSA-N 0 0 158.204 1.573 50 30 in-vitro ADEARN N#CCN1CCC(c2ccccc2)=N1 85430406 169096282 /nfs/dbraw/zinc/09/62/82/169096282.db2.gz VWUDKSUGRVJBRX-UHFFFAOYSA-N 0 0 185.230 1.620 50 30 ADEARN N#CCN1CCC(F)(F)CC1 31829375 169096355 /nfs/dbraw/zinc/09/63/55/169096355.db2.gz TWBCLLDJDFMGNF-UHFFFAOYSA-N 0 0 160.167 1.241 50 30 ADEARN N#CCN1CC[C@H](c2ccccc2)C1 12376168 169096748 /nfs/dbraw/zinc/09/67/48/169096748.db2.gz AQMWTKQBNKIHJF-LBPRGKRZSA-N 0 0 186.258 1.999 50 30 ADEARN N#CCN1CC[C@@H](c2ccccc2)C1 12376167 169096919 /nfs/dbraw/zinc/09/69/19/169096919.db2.gz AQMWTKQBNKIHJF-GFCCVEGCSA-N 0 0 186.258 1.999 50 30 ADEARN N#CCN1C2=NCCN2c2ccccc21 16578732 169097001 /nfs/dbraw/zinc/09/70/01/169097001.db2.gz OJIDHRVDMHQTKC-UHFFFAOYSA-N 0 0 198.229 1.206 50 30 ADEARN N#CCNC(=O)CCc1ccccc1 5736446 169097195 /nfs/dbraw/zinc/09/71/95/169097195.db2.gz YVSSMNHYISAVIW-UHFFFAOYSA-N 0 0 188.230 1.259 50 30 ADEARN N#CCN1CCc2ccccc2C1 19478489 169097264 /nfs/dbraw/zinc/09/72/64/169097264.db2.gz GPKIELSFWJGBHA-UHFFFAOYSA-N 0 0 172.231 1.568 50 30 in-vitro ADEARN N#CCNC=CC(=O)c1ccccc1 100430612 169097457 /nfs/dbraw/zinc/09/74/57/169097457.db2.gz DSKHJDCGQNRTTR-SOFGYWHQSA-N 0 0 186.214 1.496 50 30 ADEARN N#CCN1CCc2ccc(N)cc21 19875141 169097618 /nfs/dbraw/zinc/09/76/18/169097618.db2.gz XDLIAWLNKVWRQU-UHFFFAOYSA-N 0 0 173.219 1.155 50 30 in-vitro ADEARN N#CCN1CCCCCC1 19804673 169097664 /nfs/dbraw/zinc/09/76/64/169097664.db2.gz OHKGIEVCPHMZKY-UHFFFAOYSA-N 0 0 138.214 1.386 50 30 in-vitro ADEARN N#CCNc1ccc(F)cc1 20051929 169097906 /nfs/dbraw/zinc/09/79/06/169097906.db2.gz UAYKXKKZGRYBAQ-UHFFFAOYSA-N 0 0 150.156 1.761 50 30 ADEARN N#CCNCc1ccc(Cl)cc1 20210020 169097939 /nfs/dbraw/zinc/09/79/39/169097939.db2.gz ODPZMMMWKYDTMZ-UHFFFAOYSA-N 0 0 180.638 1.953 50 30 ADEARN N#CCNCc1cccc(Cl)c1 20365652 169097961 /nfs/dbraw/zinc/09/79/61/169097961.db2.gz QODHOPGIXQTFOQ-UHFFFAOYSA-N 0 0 180.638 1.953 50 30 ADEARN N#CCOc1ccccc1F 19485220 169097980 /nfs/dbraw/zinc/09/79/80/169097980.db2.gz QAYDDGNSGGDTDG-UHFFFAOYSA-N 0 0 151.140 1.728 50 30 in-vitro ADEARN N#CCOc1ccccc1C#N 2578544 169098087 /nfs/dbraw/zinc/09/80/87/169098087.db2.gz HCNYAOKYHQWSMQ-UHFFFAOYSA-N 0 0 158.160 1.461 50 30 ADEARN N#CCOc1ccc2c(c1)OCO2 4783926 169098192 /nfs/dbraw/zinc/09/81/92/169098192.db2.gz QOEUHSPBSQPZEB-UHFFFAOYSA-N 0 0 177.159 1.318 50 30 in-vitro ADEARN N#CCOc1ccc(O)cc1 34142308 169098210 /nfs/dbraw/zinc/09/82/10/169098210.db2.gz KDTJYHQWVKLPNI-UHFFFAOYSA-N 0 0 149.149 1.295 50 30 in-vitro ADEARN N#CCNc1cc(F)cc(F)c1 20054607 169098212 /nfs/dbraw/zinc/09/82/12/169098212.db2.gz ZHUFMZZUZCLUDC-UHFFFAOYSA-N 0 0 168.146 1.900 50 30 ADEARN N#CCNc1cccc(F)c1 20051118 169098214 /nfs/dbraw/zinc/09/82/14/169098214.db2.gz NLPPSAQETQOCQD-UHFFFAOYSA-N 0 0 150.156 1.761 50 30 in-vitro ADEARN N#CCOCC(F)(F)F 12505112 169098225 /nfs/dbraw/zinc/09/82/25/169098225.db2.gz DZSRLWBIKNKIHO-UHFFFAOYSA-N 0 0 139.076 1.089 50 30 in-vitro ADEARN N#CCOc1cccc(C=O)c1 19506962 169098251 /nfs/dbraw/zinc/09/82/51/169098251.db2.gz HCIZCBYCDRJBSZ-UHFFFAOYSA-N 0 0 161.160 1.401 50 30 in-vitro ADEARN N#CCOCC(F)(F)C(F)F 20518189 169098261 /nfs/dbraw/zinc/09/82/61/169098261.db2.gz MKJJYFFFKSGMIE-UHFFFAOYSA-N 0 0 171.093 1.427 50 30 in-vitro ADEARN N#CCOc1ccc2c(c1)OCC2=O 4108242 169098280 /nfs/dbraw/zinc/09/82/80/169098280.db2.gz PMJFGWOSLPPHOM-UHFFFAOYSA-N 0 0 189.170 1.164 50 30 ADEARN N#CCNCCc1ccc(F)cc1 20041490 169098317 /nfs/dbraw/zinc/09/83/17/169098317.db2.gz AWGKGFHWWMHWGL-UHFFFAOYSA-N 0 0 178.210 1.481 50 30 ADEARN N#CCOc1cc(F)ccc1N 19275084 169098428 /nfs/dbraw/zinc/09/84/28/169098428.db2.gz JAFRWBLIAIXVOD-UHFFFAOYSA-N 0 0 166.155 1.310 50 30 in-vitro ADEARN N#CCOc1ccc(C#N)cc1 19484352 169098453 /nfs/dbraw/zinc/09/84/53/169098453.db2.gz QOWBBBGCACYSHD-UHFFFAOYSA-N 0 0 158.160 1.461 50 30 in-vitro ADEARN N#CCOCc1ccccc1 3130524 169098464 /nfs/dbraw/zinc/09/84/64/169098464.db2.gz GGPBLVPUGZMOPT-UHFFFAOYSA-N 0 0 147.177 1.727 50 30 in-vitro ADEARN N#CCOC(=O)/C=C\c1ccccc1 6927230 169098488 /nfs/dbraw/zinc/09/84/88/169098488.db2.gz MVTSKCGLGNTMPA-SREVYHEPSA-N 0 0 187.198 1.767 50 30 ADEARN N#CCOc1ccc(C=O)cc1 2597445 169098531 /nfs/dbraw/zinc/09/85/31/169098531.db2.gz RHOUEVUVWQOUMH-UHFFFAOYSA-N 0 0 161.160 1.401 50 30 in-vitro ADEARN N#CCOc1ccc(F)cc1F 12336409 169098552 /nfs/dbraw/zinc/09/85/52/169098552.db2.gz RQGCOFGRVHZLPS-UHFFFAOYSA-N 0 0 169.130 1.867 50 30 in-vitro ADEARN N#CCOC1CCCC1 19486556 169098553 /nfs/dbraw/zinc/09/85/53/169098553.db2.gz LYXNLEYQYAHDTK-UHFFFAOYSA-N 0 0 125.171 1.469 50 30 in-vitro ADEARN N#CCOc1ccc(CO)cc1 20031273 169098577 /nfs/dbraw/zinc/09/85/77/169098577.db2.gz SCFLEHVZZDTNNY-UHFFFAOYSA-N 0 0 163.176 1.081 50 30 in-vitro ADEARN N#CCNC(=O)c1cccc(F)c1 37714200 169098589 /nfs/dbraw/zinc/09/85/89/169098589.db2.gz RKKCDKKJQOXOCO-UHFFFAOYSA-N 0 0 178.166 1.079 50 30 ADEARN N#CCOc1cccc(N)c1 19277149 169098594 /nfs/dbraw/zinc/09/85/94/169098594.db2.gz BIHMHFUQWCIATN-UHFFFAOYSA-N 0 0 148.165 1.171 50 30 in-vitro ADEARN N#CCOCCc1ccccc1 3123868 169098636 /nfs/dbraw/zinc/09/86/36/169098636.db2.gz UHWSKAOKIQUUAX-UHFFFAOYSA-N 0 0 161.204 1.769 50 30 ADEARN N#CCNC1CCCC1 20037012 169098688 /nfs/dbraw/zinc/09/86/88/169098688.db2.gz WOBHGFXOOLANIC-UHFFFAOYSA-N 0 0 124.187 1.042 50 30 in-vitro ADEARN N#CCOc1cccc(F)c1 19425892 169098758 /nfs/dbraw/zinc/09/87/58/169098758.db2.gz IPEUJNOWOPRARM-UHFFFAOYSA-N 0 0 151.140 1.728 50 30 in-vitro ADEARN N#CCNCCC(F)(F)F 63100060 169098858 /nfs/dbraw/zinc/09/88/58/169098858.db2.gz IDBIINOWBNGHGT-UHFFFAOYSA-N 0 0 152.119 1.052 50 30 in-vitro ADEARN N#CCO[C@@H]1CCCCO1 91305832 169098893 /nfs/dbraw/zinc/09/88/93/169098893.db2.gz YADWCNNOFHOBBG-SSDOTTSWSA-N 0 0 141.170 1.053 50 30 in-vitro ADEARN N#CCOc1ccccc1 1681319 169098952 /nfs/dbraw/zinc/09/89/52/169098952.db2.gz VLLSCJFPVSQXDM-UHFFFAOYSA-N 0 0 133.150 1.589 50 30 ADEARN N#CCOc1ccc([N+](=O)[O-])cc1 2170124 169098983 /nfs/dbraw/zinc/09/89/83/169098983.db2.gz HFRYXZNUOFIXGS-UHFFFAOYSA-N 0 0 178.147 1.497 50 30 ADEARN N#CCOC(=O)c1ccccc1 1715383 169099031 /nfs/dbraw/zinc/09/90/31/169099031.db2.gz AMCQNAFTZBNILI-UHFFFAOYSA-N 0 0 161.160 1.367 50 30 in-vitro ADEARN N#CCOc1ccccc1[N+](=O)[O-] 37974484 169099080 /nfs/dbraw/zinc/09/90/80/169099080.db2.gz OQJUIZUOQYDUMZ-UHFFFAOYSA-N 0 0 178.147 1.497 50 30 ADEARN N#CCOc1ccc(N)cc1 3338693 169099116 /nfs/dbraw/zinc/09/91/16/169099116.db2.gz XYLCZDWOYJRTGC-UHFFFAOYSA-N 0 0 148.165 1.171 50 30 ADEARN N#CCOc1cccc(O)c1 36896971 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2023082 169099630 /nfs/dbraw/zinc/09/96/30/169099630.db2.gz HEWSYZICBOZJRP-UHFFFAOYSA-N 0 0 148.165 1.328 50 30 ADEARN N#CCNCc1ccccc1 19943362 169099631 /nfs/dbraw/zinc/09/96/31/169099631.db2.gz COCONHAJXGRUOC-UHFFFAOYSA-N 0 0 146.193 1.300 50 30 ADEARN N#CCNC(=O)c1ccccc1F 4613782 169099636 /nfs/dbraw/zinc/09/96/36/169099636.db2.gz IGQXQWXBQNUPRB-UHFFFAOYSA-N 0 0 178.166 1.079 50 30 ADEARN N#CCS(=O)(=O)c1cccs1 95417 169099804 /nfs/dbraw/zinc/09/98/04/169099804.db2.gz JWLFPYPXODBUFB-UHFFFAOYSA-N 0 0 187.245 1.045 50 30 ADEARN N#CC[C@@H]1CCCOC1 33414693 169099917 /nfs/dbraw/zinc/09/99/17/169099917.db2.gz XSWUJVPKHBPWCO-ZETCQYMHSA-N 0 0 125.171 1.327 50 30 in-vitro ADEARN N#CC[C@@H]1CC[C@@H]1CC#N 43761726 169100065 /nfs/dbraw/zinc/10/00/65/169100065.db2.gz DCADZQGZEJHUFS-OCAPTIKFSA-N 0 0 134.182 1.840 50 30 ADEARN N#CC[C@@H]1C[C@H]2C(=O)CCC[C@H]2O1 101739946 169100112 /nfs/dbraw/zinc/10/01/12/169100112.db2.gz XQKDQTWAYXXRQE-KHQFGBGNSA-N 0 0 179.219 1.427 50 30 in-vitro ADEARN N#CCSc1nncn1C1CC1 40034505 169100117 /nfs/dbraw/zinc/10/01/17/169100117.db2.gz BMPQNOOIPVVEOE-UHFFFAOYSA-N 0 0 180.236 1.229 50 30 ADEARN N#CC[C@H](O)C(Cl)(Cl)Cl 44126112 169100126 /nfs/dbraw/zinc/10/01/26/169100126.db2.gz WGKCVEVAIISCRN-VKHMYHEASA-N 0 0 188.441 1.631 50 30 ADEARN N#CC[C@H](N)c1ccccc1 34550001 169100130 /nfs/dbraw/zinc/10/01/30/169100130.db2.gz YHBWEFKGUHZLOA-VIFPVBQESA-N 0 0 146.193 1.600 50 30 ADEARN N#CC[C@@H]1CCCCC1=O 62715354 169100196 /nfs/dbraw/zinc/10/01/96/169100196.db2.gz NDKUZEVDMZDUGK-ZETCQYMHSA-N 0 0 137.182 1.659 50 30 in-vitro ADEARN N#CCSc1ncc(Cl)cn1 215962504 169100252 /nfs/dbraw/zinc/10/02/52/169100252.db2.gz SBVVBPUCWGJVSU-UHFFFAOYSA-N 0 0 185.639 1.746 50 30 ADEARN Cc1nc(C#N)sc1C 83267547 168932048 /nfs/dbraw/zinc/93/20/48/168932048.db2.gz ZQCVWNPIDGVSCV-UHFFFAOYSA-N 0 0 138.195 1.632 50 30 ADEARN N#CCSc1ccc(N)cc1 16957717 169100340 /nfs/dbraw/zinc/10/03/40/169100340.db2.gz CKCVIADFFKMFEQ-UHFFFAOYSA-N 0 0 164.233 1.884 50 30 ADEARN N#CC[C@@H](O)c1ccco1 34770912 169100358 /nfs/dbraw/zinc/10/03/58/169100358.db2.gz UWLMUONZVXBOEP-ZCFIWIBFSA-N 0 0 137.138 1.227 50 30 ADEARN N#CC[C@@H]1COc2ccccc2O1 4837749 169100361 /nfs/dbraw/zinc/10/03/61/169100361.db2.gz PWZFEIJALHLRKF-MRVPVSSYSA-N 0 0 175.187 1.740 50 30 in-vitro ADEARN N#CCS(=O)(=O)c1cccc(F)c1 85347570 169100377 /nfs/dbraw/zinc/10/03/77/169100377.db2.gz NRSBTJMXCKYTDF-UHFFFAOYSA-N 0 0 199.206 1.123 50 30 ADEARN N#CC[C@@H]1NCCc2ccccc21 20515586 169100385 /nfs/dbraw/zinc/10/03/85/169100385.db2.gz CMWHYBZDPBLPQH-NSHDSACASA-N 0 0 172.231 1.787 50 30 in-vitro ADEARN N#CCS(=O)(=O)c1ccc(F)cc1 95593 169100397 /nfs/dbraw/zinc/10/03/97/169100397.db2.gz WBXJZTLPEMITJL-UHFFFAOYSA-N 0 0 199.206 1.123 50 30 in-vitro ADEARN N#CC[C@@H](C=O)C1CCCC1 95704808 169100404 /nfs/dbraw/zinc/10/04/04/169100404.db2.gz RACAKYNWTLGEKL-VIFPVBQESA-N 0 0 151.209 1.905 50 30 ADEARN N#CC[C@@H]1CC2=C(CCCC2=O)O1 83250312 169100517 /nfs/dbraw/zinc/10/05/17/169100517.db2.gz 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N#CC[C@@H]1C[C@@H]2C(=O)CCC[C@@H]2O1 169617511 169101354 /nfs/dbraw/zinc/10/13/54/169101354.db2.gz XQKDQTWAYXXRQE-MRTMQBJTSA-N 0 0 179.219 1.427 50 30 ADEARN N#CCSc1ccccn1 4244935 169101372 /nfs/dbraw/zinc/10/13/72/169101372.db2.gz VBBUASYCJHJLGH-UHFFFAOYSA-N 0 0 150.206 1.697 50 30 ADEARN N#CCS(=O)(=O)c1ccccc1F 96269 169101377 /nfs/dbraw/zinc/10/13/77/169101377.db2.gz JTMDWESWXCJUHR-UHFFFAOYSA-N 0 0 199.206 1.123 50 30 in-vitro ADEARN N#CCc1cc(Cl)ccc1N 149066343 169101620 /nfs/dbraw/zinc/10/16/20/169101620.db2.gz AJEIHTPUDXXQII-UHFFFAOYSA-N 0 0 166.611 1.988 50 30 in-vitro ADEARN N#CC[C@H]1CCCO1 4207146 169101843 /nfs/dbraw/zinc/10/18/43/169101843.db2.gz LSCVJPYMXOAEPX-ZCFIWIBFSA-N 0 0 111.144 1.079 50 30 in-vitro ADEARN N#CCc1c[nH]c2cccnc12 38876255 169101854 /nfs/dbraw/zinc/10/18/54/169101854.db2.gz DBEHPSDNEHUNLN-UHFFFAOYSA-N 0 0 157.176 1.629 50 30 ADEARN N#CCc1c[nH]c2ccc(N)cc12 39295941 169101895 /nfs/dbraw/zinc/10/18/95/169101895.db2.gz VBGAHRCLHMYZFJ-UHFFFAOYSA-N 0 0 171.203 1.816 50 30 ADEARN N#CCc1cc([N+](=O)[O-])cc(F)c1F 263622707 169101898 /nfs/dbraw/zinc/10/18/98/169101898.db2.gz ADDQDCVJAORHEF-UHFFFAOYSA-N 0 0 198.128 1.939 50 30 ADEARN N#CCc1c(F)ccc([N+](=O)[O-])c1F 95705276 169101918 /nfs/dbraw/zinc/10/19/18/169101918.db2.gz AYAXNKAHVMIFCA-UHFFFAOYSA-N 0 0 198.128 1.939 50 30 ADEARN N#CCc1ccc(Br)cn1 21993125 169101942 /nfs/dbraw/zinc/10/19/42/169101942.db2.gz DPZHKLJPVMYFCU-UHFFFAOYSA-N 0 0 197.035 1.910 50 30 in-vitro ADEARN N#CCc1ccc(CC#N)cc1 404455 169101981 /nfs/dbraw/zinc/10/19/81/169101981.db2.gz FUQCKESKNZBNOG-UHFFFAOYSA-N 0 0 156.188 1.819 50 30 ADEARN N#CCc1c[nH]c2ncccc12 21304030 169101991 /nfs/dbraw/zinc/10/19/91/169101991.db2.gz KSBVCBLNHLSKFN-UHFFFAOYSA-N 0 0 157.176 1.629 50 30 in-vitro ADEARN N#CCc1cc(N)ccc1F 2243245 169102025 /nfs/dbraw/zinc/10/20/25/169102025.db2.gz CIECFZFULXKRTJ-UHFFFAOYSA-N 0 0 150.156 1.474 50 30 in-vitro ADEARN N#CC[C@H]1CCCOC1 33414694 169102028 /nfs/dbraw/zinc/10/20/28/169102028.db2.gz 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169102155 /nfs/dbraw/zinc/10/21/55/169102155.db2.gz NJHMSUSDGPCQBT-UHFFFAOYSA-N 0 0 198.128 1.939 50 30 ADEARN N#CCc1ccc(C#N)cn1 44370856 169102180 /nfs/dbraw/zinc/10/21/80/169102180.db2.gz XPIUYPRKILGRTK-UHFFFAOYSA-N 0 0 143.149 1.019 50 30 in-vitro ADEARN N#CCc1ccc(-n2cccn2)cc1 12505157 169102187 /nfs/dbraw/zinc/10/21/87/169102187.db2.gz QGSWQGPKRSYWGS-UHFFFAOYSA-N 0 0 183.214 1.938 50 30 ADEARN N#CCc1ccc(-n2ccnc2)cc1 44368963 169102263 /nfs/dbraw/zinc/10/22/63/169102263.db2.gz AOZFOGBVCGZTHH-UHFFFAOYSA-N 0 0 183.214 1.938 50 30 ADEARN N#CC[C@H]1CCCC[C@@H]1O 39115754 169102383 /nfs/dbraw/zinc/10/23/83/169102383.db2.gz GAFNITUKNVGWAR-SFYZADRCSA-N 0 0 139.198 1.451 50 30 in-vitro ADEARN N#CC[C@H]1NCCc2ccccc21 20515590 169102385 /nfs/dbraw/zinc/10/23/85/169102385.db2.gz CMWHYBZDPBLPQH-LLVKDONJSA-N 0 0 172.231 1.787 50 30 in-vitro ADEARN N#CC[C@H]1C(=O)Nc2ccccc21 100098617 169102407 /nfs/dbraw/zinc/10/24/07/169102407.db2.gz HGYKSFCCBATMSI-MRVPVSSYSA-N 0 0 172.187 1.636 50 30 in-vitro ADEARN N#CC[C@H](O)c1ccccc1 5934403 169102460 /nfs/dbraw/zinc/10/24/60/169102460.db2.gz HILDHWAXSORHRZ-VIFPVBQESA-N 0 0 147.177 1.634 50 30 in-vitro ADEARN N#CCc1c(Cl)ncnc1Cl 44368298 169102499 /nfs/dbraw/zinc/10/24/99/169102499.db2.gz DDMNWDFJPVUBNP-UHFFFAOYSA-N 0 0 188.017 1.849 50 30 ADEARN N#CCc1c(F)cc(F)cc1[N+](=O)[O-] 263622840 169102537 /nfs/dbraw/zinc/10/25/37/169102537.db2.gz BIUIEJHTLXAVOA-UHFFFAOYSA-N 0 0 198.128 1.939 50 30 ADEARN N#CCc1cc(F)cc2c1OCOC2 32627268 169102581 /nfs/dbraw/zinc/10/25/81/169102581.db2.gz CLPUYBXMERRZAK-UHFFFAOYSA-N 0 0 193.177 1.758 50 30 in-vitro ADEARN N#CC[C@H]1CCCCO1 36231017 169102594 /nfs/dbraw/zinc/10/25/94/169102594.db2.gz LEIYRDQWDXPNJY-SSDOTTSWSA-N 0 0 125.171 1.469 50 30 in-vitro ADEARN N#CCc1cc([N+](=O)[O-])c(F)cc1F 263623290 169102641 /nfs/dbraw/zinc/10/26/41/169102641.db2.gz GGNNXNWDAXRDQO-UHFFFAOYSA-N 0 0 198.128 1.939 50 30 ADEARN N#CC[C@H]1Cc2ccccc2C1=O 398485 169102699 /nfs/dbraw/zinc/10/26/99/169102699.db2.gz HVLNBQJMBUKRML-VIFPVBQESA-N 0 0 171.199 1.955 50 30 ADEARN N#CCc1cc(F)ccn1 44371538 169102740 /nfs/dbraw/zinc/10/27/40/169102740.db2.gz LQGRHTVMEHLBMT-UHFFFAOYSA-N 0 0 136.129 1.287 50 30 ADEARN N#CCc1ccc(C=O)cc1 39061529 169102749 /nfs/dbraw/zinc/10/27/49/169102749.db2.gz QKHSRQNYMRFQHB-UHFFFAOYSA-N 0 0 145.161 1.565 50 30 in-vitro ADEARN N#CC[C@H]1COc2ccccc2O1 295020 169102755 /nfs/dbraw/zinc/10/27/55/169102755.db2.gz PWZFEIJALHLRKF-QMMMGPOBSA-N 0 0 175.187 1.740 50 30 in-vitro ADEARN N#CCc1cc(F)ccc1[N+](=O)[O-] 2026682 169102905 /nfs/dbraw/zinc/10/29/05/169102905.db2.gz YETOJTGGLXHUCS-UHFFFAOYSA-N 0 0 180.138 1.800 50 30 ADEARN N#CC[C@H]1CCCCC1=O 62715356 169102989 /nfs/dbraw/zinc/10/29/89/169102989.db2.gz NDKUZEVDMZDUGK-SSDOTTSWSA-N 0 0 137.182 1.659 50 30 in-vitro ADEARN N#CCc1ccc(Br)nc1 15042693 169103030 /nfs/dbraw/zinc/10/30/30/169103030.db2.gz CTBARTMXUVSCRR-UHFFFAOYSA-N 0 0 197.035 1.910 50 30 in-vitro ADEARN N#CCc1cc(Br)ccn1 91364283 169103036 /nfs/dbraw/zinc/10/30/36/169103036.db2.gz PGQNQSWJQOUINY-UHFFFAOYSA-N 0 0 197.035 1.910 50 30 in-vitro ADEARN N#CCc1c[nH]c2ccc(O)cc12 402931 169103081 /nfs/dbraw/zinc/10/30/81/169103081.db2.gz SHKJOZJRCTYYNW-UHFFFAOYSA-N 0 0 172.187 1.940 50 30 ADEARN N#CCc1ccc(C#N)cc1F 19276054 169103109 /nfs/dbraw/zinc/10/31/09/169103109.db2.gz FWHGFUIAYDOCAW-UHFFFAOYSA-N 0 0 160.151 1.763 50 30 in-vitro ADEARN N#CCc1nc(-c2ccncc2)no1 45918747 169103322 /nfs/dbraw/zinc/10/33/22/169103322.db2.gz NNBQHYCRNNGCBP-UHFFFAOYSA-N 0 0 186.174 1.198 50 30 ADEARN N#CCc1ccnc(Br)c1 35569992 169103342 /nfs/dbraw/zinc/10/33/42/169103342.db2.gz PBNYXTKBDQXJFM-UHFFFAOYSA-N 0 0 197.035 1.910 50 30 in-vitro ADEARN N#CCc1cccnc1Cl 34354163 169103357 /nfs/dbraw/zinc/10/33/57/169103357.db2.gz DMWOJKQPJYWCCB-UHFFFAOYSA-N 0 0 152.584 1.801 50 30 in-vitro ADEARN N#CCc1ccnc(Cl)c1 35569986 169103361 /nfs/dbraw/zinc/10/33/61/169103361.db2.gz JJUUSSZGXKUHJW-UHFFFAOYSA-N 0 0 152.584 1.801 50 30 in-vitro ADEARN N#CCc1cccc(F)n1 39050618 169103380 /nfs/dbraw/zinc/10/33/80/169103380.db2.gz MVFWEETVHOUHOK-UHFFFAOYSA-N 0 0 136.129 1.287 50 30 ADEARN N#CCc1ccc(N)cc1F 39048439 169103392 /nfs/dbraw/zinc/10/33/92/169103392.db2.gz IEYUJEAFUVGEOV-UHFFFAOYSA-N 0 0 150.156 1.474 50 30 ADEARN N#CCc1ccc2c(c1)OCO2 388274 169103398 /nfs/dbraw/zinc/10/33/98/169103398.db2.gz ZQPBOYASBNAXOZ-UHFFFAOYSA-N 0 0 161.160 1.481 50 30 in-vitro ADEARN N#CCc1cccc(C=O)c1 48007982 169103415 /nfs/dbraw/zinc/10/34/15/169103415.db2.gz BXYYEALGBJSZNM-UHFFFAOYSA-N 0 0 145.161 1.565 50 30 ADEARN N#CCc1cccc([N+](=O)[O-])c1 1586822 169103422 /nfs/dbraw/zinc/10/34/22/169103422.db2.gz WAVKEPUFQMUGBP-UHFFFAOYSA-N 0 0 162.148 1.661 50 30 in-vitro ADEARN N#CCc1ccc([N+](=O)[O-])cc1 154682 169103426 /nfs/dbraw/zinc/10/34/26/169103426.db2.gz PXNJGLAVKOXITN-UHFFFAOYSA-N 0 0 162.148 1.661 50 30 in-vitro ADEARN N#CCc1ccc(OCCO)cc1 19075596 169103448 /nfs/dbraw/zinc/10/34/48/169103448.db2.gz VMBRYBBPGMAXEJ-UHFFFAOYSA-N 0 0 177.203 1.124 50 30 in-vitro ADEARN N#CCc1ccc(F)cn1 44368512 169103465 /nfs/dbraw/zinc/10/34/65/169103465.db2.gz KVZUOWYTUQYRMV-UHFFFAOYSA-N 0 0 136.129 1.287 50 30 in-vitro ADEARN N#CCc1ccc(Cl)c[n+]1[O-] 96028530 169103468 /nfs/dbraw/zinc/10/34/68/169103468.db2.gz WUUGVFRQWCGUDP-UHFFFAOYSA-N 0 0 168.583 1.039 50 30 ADEARN N#CCc1cccnc1C#N 6815599 169103474 /nfs/dbraw/zinc/10/34/74/169103474.db2.gz OAZZLWZPBSJOKZ-UHFFFAOYSA-N 0 0 143.149 1.019 50 30 ADEARN N#CCc1ccc(N)cc1 152526 169103482 /nfs/dbraw/zinc/10/34/82/169103482.db2.gz YCWRFIYBUQBHJI-UHFFFAOYSA-N 0 0 132.166 1.335 50 30 in-vitro ADEARN N#CCc1ccc([N+](=O)[O-])cc1F 63046428 169103503 /nfs/dbraw/zinc/10/35/03/169103503.db2.gz YTILGOKQDCCMQS-UHFFFAOYSA-N 0 0 180.138 1.800 50 30 ADEARN N#CCc1ccnc(Cl)n1 79067080 169103519 /nfs/dbraw/zinc/10/35/19/169103519.db2.gz FQTPHWMDDNQNGQ-UHFFFAOYSA-N 0 0 153.572 1.196 50 30 ADEARN N#CCc1ccc2c(c1)CCO2 19255657 169103529 /nfs/dbraw/zinc/10/35/29/169103529.db2.gz XMZGPMWFOOVMGC-UHFFFAOYSA-N 0 0 159.188 1.688 50 30 in-vitro ADEARN N#CCc1cncc(Cl)n1 75540612 169103540 /nfs/dbraw/zinc/10/35/40/169103540.db2.gz LGKGXAIUFDRFQA-UHFFFAOYSA-N 0 0 153.572 1.196 50 30 in-vitro ADEARN N#CCc1ccc(OC[C@@H]2CO2)cc1 4206473 169103556 /nfs/dbraw/zinc/10/35/56/169103556.db2.gz WDGZJFDDPCUVPF-LLVKDONJSA-N 0 0 189.214 1.530 50 30 in-vitro ADEARN N#CCc1cccs1 388254 169103566 /nfs/dbraw/zinc/10/35/66/169103566.db2.gz CLSHQIDDCJTHAJ-UHFFFAOYSA-N 0 0 123.180 1.814 50 30 in-vitro ADEARN N#CCc1ccccc1CC#N 392023 169103589 /nfs/dbraw/zinc/10/35/89/169103589.db2.gz FWPFXBANOKKNBR-UHFFFAOYSA-N 0 0 156.188 1.819 50 30 in-vitro ADEARN N#CCc1nc(C2CC2)no1 45893618 169103592 /nfs/dbraw/zinc/10/35/92/169103592.db2.gz HXMNALKMVRJORG-UHFFFAOYSA-N 0 0 149.153 1.013 50 30 ADEARN N#CCc1ccc2nc(N)sc2c1 45236121 169103607 /nfs/dbraw/zinc/10/36/07/169103607.db2.gz KAUYEYJEFMZZGK-UHFFFAOYSA-N 0 0 189.243 1.945 50 30 in-vitro ADEARN N#CCc1ccccc1 1666748 169103647 /nfs/dbraw/zinc/10/36/47/169103647.db2.gz SUSQOBVLVYHIEX-UHFFFAOYSA-N 0 0 117.151 1.753 50 30 endogenous,in-man ADEARN N#CCc1ccc2[nH]cnc2c1 75543050 169103672 /nfs/dbraw/zinc/10/36/72/169103672.db2.gz ZQLUGIGOZJUGRM-UHFFFAOYSA-N 0 0 157.176 1.629 50 30 ADEARN N#CCc1nc(Cl)cc(Cl)n1 1758849 169103675 /nfs/dbraw/zinc/10/36/75/169103675.db2.gz VUULABSLYIJIKR-UHFFFAOYSA-N 0 0 188.017 1.849 50 30 ADEARN N#CCc1ccc(Cl)cn1 44369230 169103682 /nfs/dbraw/zinc/10/36/82/169103682.db2.gz QTWRIBCYEVDIBA-UHFFFAOYSA-N 0 0 152.584 1.801 50 30 ADEARN N#CCc1cncc(F)c1 44368728 169103706 /nfs/dbraw/zinc/10/37/06/169103706.db2.gz OCVAQFOGIUNAIY-UHFFFAOYSA-N 0 0 136.129 1.287 50 30 in-vitro ADEARN N#CCc1ccncc1 409321 169103724 /nfs/dbraw/zinc/10/37/24/169103724.db2.gz BMVSAKPRNWZCPG-UHFFFAOYSA-N 0 0 118.139 1.148 50 30 in-vitro ADEARN N#CCc1ccc(O)c(O)c1 3133991 169103747 /nfs/dbraw/zinc/10/37/47/169103747.db2.gz IXDSDBYUZFMVBW-UHFFFAOYSA-N 0 0 149.149 1.164 50 30 in-vitro ADEARN N#CCc1nc(-c2cccs2)no1 4205193 169103757 /nfs/dbraw/zinc/10/37/57/169103757.db2.gz MIGCJTAXTSPMND-UHFFFAOYSA-N 0 0 191.215 1.864 50 30 ADEARN N#CCc1ccc([N+](=O)[O-])c(F)c1 2243161 169103759 /nfs/dbraw/zinc/10/37/59/169103759.db2.gz MWYMXAMNWIADMW-UHFFFAOYSA-N 0 0 180.138 1.800 50 30 in-vitro ADEARN N#CCc1cncc(Br)c1 15042176 169103761 /nfs/dbraw/zinc/10/37/61/169103761.db2.gz NGSJXAQHUJFHEF-UHFFFAOYSA-N 0 0 197.035 1.910 50 30 in-vitro ADEARN N#CCc1ccc(CO)cc1 34596306 169103777 /nfs/dbraw/zinc/10/37/77/169103777.db2.gz VLWFTSRLCNJFAE-UHFFFAOYSA-N 0 0 147.177 1.245 50 30 in-vitro ADEARN N#CCc1cncs1 40537991 169103798 /nfs/dbraw/zinc/10/37/98/169103798.db2.gz NHWVXEVKCPDPFB-UHFFFAOYSA-N 0 0 124.168 1.209 50 30 in-vitro ADEARN N#CCc1ccc(N)c([N+](=O)[O-])c1 34405863 169103804 /nfs/dbraw/zinc/10/38/04/169103804.db2.gz GGNLMWPHWILCLH-UHFFFAOYSA-N 0 0 177.163 1.243 50 30 in-vitro ADEARN N#CCc1ccc2n[nH]cc2c1 44370131 169103826 /nfs/dbraw/zinc/10/38/26/169103826.db2.gz GQRRKEBZJBTOTM-UHFFFAOYSA-N 0 0 157.176 1.629 50 30 ADEARN N#CCc1ccsc1 157111 169103840 /nfs/dbraw/zinc/10/38/40/169103840.db2.gz GWZCLMWEJWPFFA-UHFFFAOYSA-N 0 0 123.180 1.814 50 30 in-vitro ADEARN N#CCc1nc(-c2ccccn2)no1 45893611 169103884 /nfs/dbraw/zinc/10/38/84/169103884.db2.gz CNPBUCWFPVJOJE-UHFFFAOYSA-N 0 0 186.174 1.198 50 30 ADEARN N#CCc1ccc2c(c1)OCCO2 35575482 169103899 /nfs/dbraw/zinc/10/38/99/169103899.db2.gz ZONLKONEGHMVBB-UHFFFAOYSA-N 0 0 175.187 1.524 50 30 in-vitro ADEARN N#CCc1nc(-c2ccsc2)no1 72329885 169103920 /nfs/dbraw/zinc/10/39/20/169103920.db2.gz SDOQWHRZNFBQPL-UHFFFAOYSA-N 0 0 191.215 1.864 50 30 ADEARN N#CCc1ccc(F)cc1 388043 169103928 /nfs/dbraw/zinc/10/39/28/169103928.db2.gz JHQBLYITVCBGTO-UHFFFAOYSA-N 0 0 135.141 1.892 50 30 in-vitro ADEARN N#CCc1ccccn1 164491 169103982 /nfs/dbraw/zinc/10/39/82/169103982.db2.gz UKVQBONVSSLJBB-UHFFFAOYSA-N 0 0 118.139 1.148 50 30 ADEARN N#CCc1ccco1 33487043 169103990 /nfs/dbraw/zinc/10/39/90/169103990.db2.gz XAQZDZHAWDJHJF-UHFFFAOYSA-N 0 0 107.112 1.346 50 30 ADEARN N#CCc1ccc(F)c([N+](=O)[O-])c1 85210270 169103997 /nfs/dbraw/zinc/10/39/97/169103997.db2.gz FCOLUCPHJHRTLY-UHFFFAOYSA-N 0 0 180.138 1.800 50 30 ADEARN N#CCc1cn2ccccc2n1 332775 169104002 /nfs/dbraw/zinc/10/40/02/169104002.db2.gz CXZHNWWRSSGXHY-UHFFFAOYSA-N 0 0 157.176 1.400 50 30 in-vitro ADEARN N#CCc1cccc(F)c1[N+](=O)[O-] 95093360 169104024 /nfs/dbraw/zinc/10/40/24/169104024.db2.gz LWLBXNKHOMUBAF-UHFFFAOYSA-N 0 0 180.138 1.800 50 30 ADEARN N#CCc1cncn1Cc1ccccc1 54956988 169104043 /nfs/dbraw/zinc/10/40/43/169104043.db2.gz JMMYTVRVOOMPDD-UHFFFAOYSA-N 0 0 197.241 1.997 50 30 in-vitro ADEARN N#CCc1ccc2c(c1)OCCCO2 4745878 169104050 /nfs/dbraw/zinc/10/40/50/169104050.db2.gz VDQDOPRGIPEKCT-UHFFFAOYSA-N 0 0 189.214 1.914 50 30 ADEARN N#CCc1cccc(Br)n1 15042691 169104053 /nfs/dbraw/zinc/10/40/53/169104053.db2.gz WUYNZPVTHRDYDT-UHFFFAOYSA-N 0 0 197.035 1.910 50 30 in-vitro ADEARN N#CCc1ccc(F)c(C#N)c1 2243244 169104070 /nfs/dbraw/zinc/10/40/70/169104070.db2.gz KRNCZBBJZSYHMX-UHFFFAOYSA-N 0 0 160.151 1.763 50 30 in-vitro ADEARN N#CCc1ccccc1[N+](=O)[O-] 1654178 169104098 /nfs/dbraw/zinc/10/40/98/169104098.db2.gz YPRFCQAWSNWRLM-UHFFFAOYSA-N 0 0 162.148 1.661 50 30 in-vitro ADEARN N#CCc1nc(-c2cccnc2)no1 45893615 169104103 /nfs/dbraw/zinc/10/41/03/169104103.db2.gz PJCJDOLGEJKYOO-UHFFFAOYSA-N 0 0 186.174 1.198 50 30 ADEARN N#CCc1ccc(O)cc1 164447 169104105 /nfs/dbraw/zinc/10/41/05/169104105.db2.gz AYKYOOPFBCOXSL-UHFFFAOYSA-N 0 0 133.150 1.458 50 30 endogenous,in-man ADEARN N#CCc1ccn(CC(F)(F)F)n1 72209445 169104119 /nfs/dbraw/zinc/10/41/19/169104119.db2.gz MTQIZXLFJHNUHB-UHFFFAOYSA-N 0 0 189.140 1.511 50 30 ADEARN N#CCc1cccc(CC#N)c1F 141942 169104127 /nfs/dbraw/zinc/10/41/27/169104127.db2.gz JUBROZINNOMDLD-UHFFFAOYSA-N 0 0 174.178 1.958 50 30 ADEARN N#CCc1cnc2ccccc2n1 1873142 169104134 /nfs/dbraw/zinc/10/41/34/169104134.db2.gz IYSRPUZNTHPOHK-UHFFFAOYSA-N 0 0 169.187 1.696 50 30 in-vitro ADEARN N#CCc1ccccc1C#N 388120 169104137 /nfs/dbraw/zinc/10/41/37/169104137.db2.gz GKHSEDFDYXZGCG-UHFFFAOYSA-N 0 0 142.161 1.624 50 30 in-vitro ADEARN N#CCc1cscn1 2584053 169104140 /nfs/dbraw/zinc/10/41/40/169104140.db2.gz LEHFKMSSKUSKIX-UHFFFAOYSA-N 0 0 124.168 1.209 50 30 in-vitro ADEARN N#CCc1ccc2c(c1)CCC(=O)N2 82529930 169104149 /nfs/dbraw/zinc/10/41/49/169104149.db2.gz MPSVXBGQGOYKHA-UHFFFAOYSA-N 0 0 186.214 1.637 50 30 ADEARN N#CCc1ccc2c[nH]nc2c1 97048990 169104155 /nfs/dbraw/zinc/10/41/55/169104155.db2.gz LXRBXWXGPFHNAY-UHFFFAOYSA-N 0 0 157.176 1.629 50 30 in-vitro ADEARN N#CCc1ccccc1N 389700 169104169 /nfs/dbraw/zinc/10/41/69/169104169.db2.gz LMDPYYUISNUGGT-UHFFFAOYSA-N 0 0 132.166 1.335 50 30 in-vitro ADEARN N#CCc1cnn(-c2ccccc2)n1 32628024 169104186 /nfs/dbraw/zinc/10/41/86/169104186.db2.gz AFXYZYXQJOHKGY-UHFFFAOYSA-N 0 0 184.202 1.333 50 30 ADEARN N#CCc1ccncc1Br 35569990 169104189 /nfs/dbraw/zinc/10/41/89/169104189.db2.gz XAOBSLPTEJADHP-UHFFFAOYSA-N 0 0 197.035 1.910 50 30 ADEARN N#CCc1cccnc1Br 98179898 169104206 /nfs/dbraw/zinc/10/42/06/169104206.db2.gz ZELUAAXEWIYSLH-UHFFFAOYSA-N 0 0 197.035 1.910 50 30 ADEARN N#CCc1cccc(F)c1 404417 169104219 /nfs/dbraw/zinc/10/42/19/169104219.db2.gz DEJPYROXSVVWIE-UHFFFAOYSA-N 0 0 135.141 1.892 50 30 ADEARN N#CCc1nc(Cl)ccc1[N+](=O)[O-] 34480686 169104242 /nfs/dbraw/zinc/10/42/42/169104242.db2.gz VWQYUNFEEYPSFJ-UHFFFAOYSA-N 0 0 197.581 1.709 50 30 ADEARN N#CCc1nc(N)c2ccccc2n1 20283116 169104256 /nfs/dbraw/zinc/10/42/56/169104256.db2.gz KEPKITZVQRXULY-UHFFFAOYSA-N 0 0 184.202 1.278 50 30 ADEARN N#CCc1cnn(-c2ccccc2)c1 5948188 169104284 /nfs/dbraw/zinc/10/42/84/169104284.db2.gz BWPUFKQLCCDCHQ-UHFFFAOYSA-N 0 0 183.214 1.938 50 30 ADEARN N#CCc1nc2c(s1)COCC2 15042489 169104286 /nfs/dbraw/zinc/10/42/86/169104286.db2.gz VAJLRWYUKKSNHZ-UHFFFAOYSA-N 0 0 180.232 1.282 50 30 in-vitro ADEARN N#CCc1cccc(CC#N)c1 135700 169104293 /nfs/dbraw/zinc/10/42/93/169104293.db2.gz GRPFZJNUYXIVSL-UHFFFAOYSA-N 0 0 156.188 1.819 50 30 in-vitro ADEARN N#CCc1ccc(N)c(Cl)c1 59672979 169104319 /nfs/dbraw/zinc/10/43/19/169104319.db2.gz UJOMOYNESLBIEW-UHFFFAOYSA-N 0 0 166.611 1.988 50 30 in-vitro ADEARN N#CCc1ccc2c(c1)NC(=O)CO2 82530069 169104321 /nfs/dbraw/zinc/10/43/21/169104321.db2.gz UENNGMUTECOFOB-UHFFFAOYSA-N 0 0 188.186 1.084 50 30 ADEARN N#CCc1ccc(OC[C@H]2CO2)cc1 4206474 169104324 /nfs/dbraw/zinc/10/43/24/169104324.db2.gz WDGZJFDDPCUVPF-NSHDSACASA-N 0 0 189.214 1.530 50 30 in-vitro ADEARN N#CCc1nc(-c2ccccc2)no1 3393986 169104342 /nfs/dbraw/zinc/10/43/42/169104342.db2.gz SDGOZZSULWVMFC-UHFFFAOYSA-N 0 0 185.186 1.803 50 30 in-vitro ADEARN N#CCc1cccc(O)c1 2507096 169104358 /nfs/dbraw/zinc/10/43/58/169104358.db2.gz IEOUEWOHAFNQCO-UHFFFAOYSA-N 0 0 133.150 1.458 50 30 in-vitro ADEARN N#CCc1ccccc1C=O 38803725 169104392 /nfs/dbraw/zinc/10/43/92/169104392.db2.gz WCDYDXKTMKLNIL-UHFFFAOYSA-N 0 0 145.161 1.565 50 30 in-vitro ADEARN N#CCc1nc2c(s1)CCC2 19422427 169104408 /nfs/dbraw/zinc/10/44/08/169104408.db2.gz PRTBXBDREJDDKU-UHFFFAOYSA-N 0 0 164.233 1.698 50 30 in-vitro ADEARN N#CCc1ccc([N+](=O)[O-])cn1 35567238 169104422 /nfs/dbraw/zinc/10/44/22/169104422.db2.gz PHCKNSBYAFTJKZ-UHFFFAOYSA-N 0 0 163.136 1.056 50 30 in-vitro ADEARN N#CCc1cccc(N)c1 2507095 169104434 /nfs/dbraw/zinc/10/44/34/169104434.db2.gz YIZRGZCXUWSHLN-UHFFFAOYSA-N 0 0 132.166 1.335 50 30 in-vitro ADEARN N#CCc1ccc(O)cc1O 13339680 169104443 /nfs/dbraw/zinc/10/44/43/169104443.db2.gz SSUJMKQLZZYAFW-UHFFFAOYSA-N 0 0 149.149 1.164 50 30 biogenic ADEARN N#CCc1cnnn1Cc1ccccc1 169794916 169104497 /nfs/dbraw/zinc/10/44/97/169104497.db2.gz URDGFELYUBIPRQ-UHFFFAOYSA-N 0 0 198.229 1.392 50 30 ADEARN N#CCc1cnn2ccccc12 39133918 169104506 /nfs/dbraw/zinc/10/45/06/169104506.db2.gz KPFQTJKLNKNOCO-UHFFFAOYSA-N 0 0 157.176 1.400 50 30 ADEARN N#CCc1ccccc1F 406998 169104536 /nfs/dbraw/zinc/10/45/36/169104536.db2.gz DAVJMKMVLKOQQC-UHFFFAOYSA-N 0 0 135.141 1.892 50 30 in-vitro ADEARN N#CCc1ccc(O)c(F)c1 83593215 169104569 /nfs/dbraw/zinc/10/45/69/169104569.db2.gz KDOQDQZZPXJVLY-UHFFFAOYSA-N 0 0 151.140 1.597 50 30 ADEARN N#CCc1cnc(F)c(Cl)c1 230504965 169104647 /nfs/dbraw/zinc/10/46/47/169104647.db2.gz ZVSQQVQANYGEQV-UHFFFAOYSA-N 0 0 170.574 1.940 50 30 ADEARN N#CCc1ccc(Cl)nc1 1387124 169104651 /nfs/dbraw/zinc/10/46/51/169104651.db2.gz BLGUCBUETMYJTB-UHFFFAOYSA-N 0 0 152.584 1.801 50 30 in-vitro ADEARN N#CCc1nc2c([nH]1)CCCC2 76095394 169104653 /nfs/dbraw/zinc/10/46/53/169104653.db2.gz YHBMWHDTJMBDKE-UHFFFAOYSA-N 0 0 161.208 1.355 50 30 ADEARN N#CCc1cccnc1 391916 169104684 /nfs/dbraw/zinc/10/46/84/169104684.db2.gz OIPHWUPMXHQWLR-UHFFFAOYSA-N 0 0 118.139 1.148 50 30 ADEARN N#CCc1ccc(NN)cc1 1711379 169104717 /nfs/dbraw/zinc/10/47/17/169104717.db2.gz IXAYDTXYULYNHN-UHFFFAOYSA-N 0 0 147.181 1.038 50 30 in-vitro ADEARN N#CCc1nnc(-c2ccccc2)[nH]1 4343290 169104728 /nfs/dbraw/zinc/10/47/28/169104728.db2.gz DDXUUSTVPHVENY-UHFFFAOYSA-N 0 0 184.202 1.538 50 30 in-vitro ADEARN N#CCc1ccccc1O 14502872 169104758 /nfs/dbraw/zinc/10/47/58/169104758.db2.gz WMWRBGOAZXDIDN-UHFFFAOYSA-N 0 0 133.150 1.458 50 30 in-vitro ADEARN N#CCc1ccc[nH]1 39386088 169104784 /nfs/dbraw/zinc/10/47/84/169104784.db2.gz MKVATVUOVMCHJJ-UHFFFAOYSA-N 0 0 106.128 1.081 50 30 ADEARN N#CCc1cnc(Cl)s1 1387125 169104834 /nfs/dbraw/zinc/10/48/34/169104834.db2.gz UPQIAUIQQFKKBX-UHFFFAOYSA-N 0 0 158.613 1.863 50 30 ADEARN N#CCn1cc(Br)cn1 2537512 169105092 /nfs/dbraw/zinc/10/50/92/169105092.db2.gz MIKIWDXOQIASTM-UHFFFAOYSA-N 0 0 186.012 1.169 50 30 in-vitro ADEARN N#CCc1nc2ccccc2[nH]1 567931 169105097 /nfs/dbraw/zinc/10/50/97/169105097.db2.gz BWOVACANEIVHST-UHFFFAOYSA-N 0 0 157.176 1.629 50 30 in-vitro ADEARN N#CCn1c(=O)oc2ccccc21 1452884 169105129 /nfs/dbraw/zinc/10/51/29/169105129.db2.gz PLMOULRJKCIGCA-UHFFFAOYSA-N 0 0 174.159 1.118 50 30 in-vitro ADEARN N#CCn1cc(Cl)ccc1=O 20031325 169105135 /nfs/dbraw/zinc/10/51/35/169105135.db2.gz VWCXVJKOCJDMGO-UHFFFAOYSA-N 0 0 168.583 1.025 50 30 ADEARN N#CCc1nc2ccccc2o1 374168 169105289 /nfs/dbraw/zinc/10/52/89/169105289.db2.gz NGUJPJCKRWSDCS-UHFFFAOYSA-N 0 0 158.160 1.894 50 30 in-vitro ADEARN N#CCc1nc2cc(F)c(F)cc2[nH]1 76561696 169105313 /nfs/dbraw/zinc/10/53/13/169105313.db2.gz HZSGOYORNBQVSL-UHFFFAOYSA-N 0 0 193.156 1.907 50 30 ADEARN N#CCn1nc(Cl)nc1Cl 9142793 169105333 /nfs/dbraw/zinc/10/53/33/169105333.db2.gz JATJCFSTDQLPAI-UHFFFAOYSA-N 0 0 176.994 1.108 50 30 ADEARN N#CCn1cc(Cl)cn1 2537511 169105344 /nfs/dbraw/zinc/10/53/44/169105344.db2.gz ZEFWSTXCHGXTJA-UHFFFAOYSA-N 0 0 141.561 1.060 50 30 in-vitro ADEARN N#CCc1nc2n(n1)CCCCC2 28527310 169105484 /nfs/dbraw/zinc/10/54/84/169105484.db2.gz PKDREKZISDWHAT-UHFFFAOYSA-N 0 0 176.223 1.071 50 30 ADEARN N#CCc1nc2cccnc2[nH]1 1304619 169105498 /nfs/dbraw/zinc/10/54/98/169105498.db2.gz NFQTXNZDURSTFY-UHFFFAOYSA-N 0 0 158.164 1.024 50 30 in-vitro ADEARN N#CCc1ncc(Cl)s1 85351963 169105624 /nfs/dbraw/zinc/10/56/24/169105624.db2.gz ZSPFNJWSFJDQCF-UHFFFAOYSA-N 0 0 158.613 1.863 50 30 ADEARN N#CCc1nccn1C(F)F 36379860 169105666 /nfs/dbraw/zinc/10/56/66/169105666.db2.gz PVARDTHPGOARRX-UHFFFAOYSA-N 0 0 157.123 1.344 50 30 in-vitro ADEARN N#CCc1nccnc1Cl 85221122 169105695 /nfs/dbraw/zinc/10/56/95/169105695.db2.gz QYOUXNLAVKGTBD-UHFFFAOYSA-N 0 0 153.572 1.196 50 30 in-vitro ADEARN N#CN=C1SCCS1 1389742 169105738 /nfs/dbraw/zinc/10/57/38/169105738.db2.gz VKWDKDAWFFPNDD-UHFFFAOYSA-N 0 0 144.224 1.303 50 30 ADEARN N#CCn1ccc(=O)c2ccccc21 40162869 169105780 /nfs/dbraw/zinc/10/57/80/169105780.db2.gz WGARQRPOAGYPMJ-UHFFFAOYSA-N 0 0 184.198 1.525 50 30 ADEARN N#CCc1ncc(Br)cn1 40448509 169105889 /nfs/dbraw/zinc/10/58/89/169105889.db2.gz XLGDBMBECTZVKI-UHFFFAOYSA-N 0 0 198.023 1.305 50 30 in-vitro ADEARN N#CCc1nc2c(F)cccc2[nH]1 75973521 169105921 /nfs/dbraw/zinc/10/59/21/169105921.db2.gz VGURHUDMIFIAAL-UHFFFAOYSA-N 0 0 175.166 1.768 50 30 ADEARN N#CCn1ccc(C(F)(F)F)n1 2537523 169106025 /nfs/dbraw/zinc/10/60/25/169106025.db2.gz AQADPWZHQLIOPU-UHFFFAOYSA-N 0 0 175.113 1.425 50 30 ADEARN N#CCc1nnc2n1CCCCC2 3885173 169106035 /nfs/dbraw/zinc/10/60/35/169106035.db2.gz PSFLXSYUOJMEQK-UHFFFAOYSA-N 0 0 176.223 1.071 50 30 in-vitro ADEARN N#CCn1cnc2ccccc21 4137091 169106098 /nfs/dbraw/zinc/10/60/98/169106098.db2.gz XLOWJKLTSYXFME-UHFFFAOYSA-N 0 0 157.176 1.560 50 30 in-vitro ADEARN N#CCc1ncc(Cl)cc1F 83141934 169106175 /nfs/dbraw/zinc/10/61/75/169106175.db2.gz LHNIARQWANVJKF-UHFFFAOYSA-N 0 0 170.574 1.940 50 30 ADEARN N#CCc1nccn1Cc1ccccc1 331392 169106219 /nfs/dbraw/zinc/10/62/19/169106219.db2.gz BMZHQSYXCWLVBE-UHFFFAOYSA-N 0 0 197.241 1.997 50 30 ADEARN N#CCc1ncncc1Cl 95082654 169106224 /nfs/dbraw/zinc/10/62/24/169106224.db2.gz HSXNXCMGGODPSW-UHFFFAOYSA-N 0 0 153.572 1.196 50 30 ADEARN N#CCc1ncccc1Cl 44369722 169106230 /nfs/dbraw/zinc/10/62/30/169106230.db2.gz FODCUAKINBTVMR-UHFFFAOYSA-N 0 0 152.584 1.801 50 30 in-vitro ADEARN N#CCc1nncn1-c1ccccc1 3111477 169106251 /nfs/dbraw/zinc/10/62/51/169106251.db2.gz RRPFZMYBUYBHOY-UHFFFAOYSA-N 0 0 184.202 1.333 50 30 in-vitro ADEARN N#CCc1ncccc1[N+](=O)[O-] 38312259 169106283 /nfs/dbraw/zinc/10/62/83/169106283.db2.gz ADKRHEANEZONBA-UHFFFAOYSA-N 0 0 163.136 1.056 50 30 in-vitro ADEARN N#CCc1nccn1CC(F)(F)F 57218564 169106306 /nfs/dbraw/zinc/10/63/06/169106306.db2.gz WWHCIFNAXSSZJE-UHFFFAOYSA-N 0 0 189.140 1.511 50 30 in-vitro ADEARN N#CCn1cc(C=O)c2ccccc21 248326 169106309 /nfs/dbraw/zinc/10/63/09/169106309.db2.gz XTRQLVIHXWZSEJ-UHFFFAOYSA-N 0 0 184.198 1.977 50 30 in-vitro ADEARN N#CCc1ncc(F)cc1F 44370268 169106429 /nfs/dbraw/zinc/10/64/29/169106429.db2.gz OACYWDWMXRHRMM-UHFFFAOYSA-N 0 0 154.119 1.426 50 30 ADEARN N#CCn1ccc2cccnc21 95934714 169106466 /nfs/dbraw/zinc/10/64/66/169106466.db2.gz QFRSJEMJAHKICE-UHFFFAOYSA-N 0 0 157.176 1.560 50 30 ADEARN N#CCc1ncccc1F 39051391 169106469 /nfs/dbraw/zinc/10/64/69/169106469.db2.gz MLTZCNARUQTCBM-UHFFFAOYSA-N 0 0 136.129 1.287 50 30 in-vitro ADEARN N#CCc1nc2cc(F)ccc2[nH]1 26471035 169106513 /nfs/dbraw/zinc/10/65/13/169106513.db2.gz YWFLAMGQWYAIFX-UHFFFAOYSA-N 0 0 175.166 1.768 50 30 ADEARN N#CCc1nc2c(F)c(F)ccc2[nH]1 75973520 169106532 /nfs/dbraw/zinc/10/65/32/169106532.db2.gz WYEBFFVNBQVNRO-UHFFFAOYSA-N 0 0 193.156 1.907 50 30 ADEARN N#CCc1nnc(-c2ccccc2)o1 3133857 169106557 /nfs/dbraw/zinc/10/65/57/169106557.db2.gz LKUIOYOICNVIDY-UHFFFAOYSA-N 0 0 185.186 1.803 50 30 ADEARN N#CCc1nccs1 4228173 169106609 /nfs/dbraw/zinc/10/66/09/169106609.db2.gz QLBGFCHJCWNVIN-UHFFFAOYSA-N 0 0 124.168 1.209 50 30 in-vitro ADEARN N#CCn1c(=O)sc2ccccc21 6118698 169106642 /nfs/dbraw/zinc/10/66/42/169106642.db2.gz TXOKQMSSJAIOPM-UHFFFAOYSA-N 0 0 190.227 1.587 50 30 ADEARN N#CCc1ncccc1Br 32302793 169106645 /nfs/dbraw/zinc/10/66/45/169106645.db2.gz TYSWNHWAGMAOJF-UHFFFAOYSA-N 0 0 197.035 1.910 50 30 in-vitro ADEARN N#C[C@@H]1CCCC[C@H]1C#N 32213876 169107564 /nfs/dbraw/zinc/10/75/64/169107564.db2.gz HJUWHGADIVLYKV-YUMQZZPRSA-N 0 0 134.182 1.840 50 30 in-vitro ADEARN N#C[C@@H]1CCN(c2ccccc2)C1=O 12336634 169107617 /nfs/dbraw/zinc/10/76/17/169107617.db2.gz FOIBIWQFUUPGIP-VIFPVBQESA-N 0 0 186.214 1.563 50 30 in-vitro ADEARN N#C[C@@H]1CCC(F)(F)C1 97439044 169107687 /nfs/dbraw/zinc/10/76/87/169107687.db2.gz STKFQATVJLFZCG-RXMQYKEDSA-N 0 0 131.125 1.945 50 30 in-vitro ADEARN N#C[C@@H]1CC[C@H]1C#N 404809 169107743 /nfs/dbraw/zinc/10/77/43/169107743.db2.gz CZPLUOCTUPJSIZ-WDSKDSINSA-N 0 0 106.128 1.060 50 30 in-vitro ADEARN N#C[C@@H]1CCCC[C@@H]1O 395631 169107991 /nfs/dbraw/zinc/10/79/91/169107991.db2.gz MFPCXQNVYPKUSM-BQBZGAKWSA-N 0 0 125.171 1.061 50 30 ADEARN N#C[C@@H]1CCCS1 32303122 169108073 /nfs/dbraw/zinc/10/80/73/169108073.db2.gz WCHCAJNRBFUGJM-YFKPBYRVSA-N 0 0 113.185 1.406 50 30 in-vitro ADEARN N#C[C@@H]1CCC[C@H](O)C1 83632177 169108150 /nfs/dbraw/zinc/10/81/50/169108150.db2.gz FNARHEUUIFYEIC-RQJHMYQMSA-N 0 0 125.171 1.061 50 30 in-vitro ADEARN N#C[C@@H]1CCCCS1 82411276 169108216 /nfs/dbraw/zinc/10/82/16/169108216.db2.gz ZUBIQKKIDXWWHU-LURJTMIESA-N 0 0 127.212 1.796 50 30 in-vitro ADEARN N#C[C@@H]1CCCC12OCCO2 44125664 169108230 /nfs/dbraw/zinc/10/82/30/169108230.db2.gz IWVIUBAPHHNMSP-ZETCQYMHSA-N 0 0 153.181 1.053 50 30 ADEARN N#C[C@@H]1CCC2(C1)OCCO2 95930931 169108470 /nfs/dbraw/zinc/10/84/70/169108470.db2.gz AIGSEZMXORSNKO-SSDOTTSWSA-N 0 0 153.181 1.053 50 30 ADEARN N#C[C@@H]1CN1C(=O)Nc1ccccc1 3916314 169108479 /nfs/dbraw/zinc/10/84/79/169108479.db2.gz BXBIBOQGYLPODI-CGCSKFHYSA-N 0 0 187.202 1.426 50 30 ADEARN N#C[C@@H]1CCCC(=O)C1 39310779 169108497 /nfs/dbraw/zinc/10/84/97/169108497.db2.gz PVUOBVLYQILCTE-ZCFIWIBFSA-N 0 0 123.155 1.269 50 30 in-vitro ADEARN N#C[C@@H]1CCC[C@@H](O)C1 83632174 169108537 /nfs/dbraw/zinc/10/85/37/169108537.db2.gz FNARHEUUIFYEIC-RNFRBKRXSA-N 0 0 125.171 1.061 50 30 in-vitro ADEARN N#C[C@@H]1CCCCC(=O)C1 34722306 169108568 /nfs/dbraw/zinc/10/85/68/169108568.db2.gz UOLCFSMIUFFZPF-SSDOTTSWSA-N 0 0 137.182 1.659 50 30 in-vitro ADEARN N#C[C@@H]1CCCC[C@H]1O 388775 169108601 /nfs/dbraw/zinc/10/86/01/169108601.db2.gz MFPCXQNVYPKUSM-NKWVEPMBSA-N 0 0 125.171 1.061 50 30 in-vitro ADEARN N#C[C@@H]1CCSC1 59784105 169108674 /nfs/dbraw/zinc/10/86/74/169108674.db2.gz ICQJAZFMAKNNIF-YFKPBYRVSA-N 0 0 113.185 1.263 50 30 in-vitro ADEARN N#C[C@@H]1CCCCC1=O 4216043 169108858 /nfs/dbraw/zinc/10/88/58/169108858.db2.gz RWMVCOUKVCLWIC-LURJTMIESA-N 0 0 123.155 1.269 50 30 in-vitro ADEARN N#C[C@@H]1CNc2ccccc2O1 4272151 169109076 /nfs/dbraw/zinc/10/90/76/169109076.db2.gz YSTANLOUKDVPGJ-SSDOTTSWSA-N 0 0 160.176 1.383 50 30 in-vitro ADEARN N#C[C@@H]1OC12CCCC2 32213896 169109412 /nfs/dbraw/zinc/10/94/12/169109412.db2.gz GFCYZQVCDGGQOP-LURJTMIESA-N 0 0 123.155 1.222 50 30 ADEARN N#C[C@@]1(CO)CCCc2ccccc21 85893167 169109440 /nfs/dbraw/zinc/10/94/40/169109440.db2.gz JYDGLFPCOLIHGG-GFCCVEGCSA-N 0 0 187.242 1.777 50 30 ADEARN N#C[C@@H]1C[C@H]2C=C[C@@H]1C2 1702543 169109453 /nfs/dbraw/zinc/10/94/53/169109453.db2.gz BMAXQTDMWYDIJX-RNJXMRFFSA-N 0 0 119.167 1.722 50 30 ADEARN N#C[C@@H]1c2ccccc2C(=O)N1C1CC1 71677921 169109517 /nfs/dbraw/zinc/10/95/17/169109517.db2.gz AZUGLOUBPGPYSS-LLVKDONJSA-N 0 0 198.225 1.869 50 30 ADEARN N#C[C@@H]1OCCc2ccccc21 3163314 169109531 /nfs/dbraw/zinc/10/95/31/169109531.db2.gz ARLGORVIXMZQDV-JTQLQIEISA-N 0 0 159.188 1.824 50 30 in-vitro ADEARN N#C[C@@H]1NCCC[C@@]12CCCCO2 98209993 169109570 /nfs/dbraw/zinc/10/95/70/169109570.db2.gz BKSFTLDFJCSXLI-UWVGGRQHSA-N 0 0 180.251 1.201 50 30 ADEARN N#C[C@@H]1OC12CCCCC2 162234 169109572 /nfs/dbraw/zinc/10/95/72/169109572.db2.gz XHQXDTZBGXZOTI-ZETCQYMHSA-N 0 0 137.182 1.612 50 30 in-vitro ADEARN N#C[C@@H]1C[C@@]12COc1ccccc1C2=O 1391207 169109607 /nfs/dbraw/zinc/10/96/07/169109607.db2.gz IVEMFZYSNHCBTF-QPUJVOFHSA-N 0 0 199.209 1.792 50 30 ADEARN N#C[C@H](C=O)c1ccccc1 4265660 169109610 /nfs/dbraw/zinc/10/96/10/169109610.db2.gz MGDKAIHGKFPFTO-SECBINFHSA-N 0 0 145.161 1.493 50 30 in-vitro ADEARN N#C[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2 100251249 169109680 /nfs/dbraw/zinc/10/96/80/169109680.db2.gz ZIYYHYDFGKXORA-CKIJPRSSSA-N 0 0 177.247 1.841 50 30 ADEARN N#C[C@@H]1NCCOc2ccccc21 218775264 169109688 /nfs/dbraw/zinc/10/96/88/169109688.db2.gz GRIGDJOODLGTIS-VIFPVBQESA-N 0 0 174.203 1.233 50 30 ADEARN N#C[C@@H]1Cc2ccc(F)cc21 34089580 169109715 /nfs/dbraw/zinc/10/97/15/169109715.db2.gz VNNGYSSYVOTZGA-ZETCQYMHSA-N 0 0 147.152 1.989 50 30 in-vitro ADEARN N#C[C@@H]1Cc2cccc(F)c21 242750366 169109789 /nfs/dbraw/zinc/10/97/89/169109789.db2.gz ZNUIJYZSGCVSPK-ZETCQYMHSA-N 0 0 147.152 1.989 50 30 ADEARN N#C[C@@]1(N)CCc2ccccc2C1 37460379 169109897 /nfs/dbraw/zinc/10/98/97/169109897.db2.gz QKYRSUCHUDXQME-LLVKDONJSA-N 0 0 172.231 1.396 50 30 in-vitro ADEARN N#C[C@@H]1C[C@]12COc1ccccc1C2=O 1391208 169109917 /nfs/dbraw/zinc/10/99/17/169109917.db2.gz IVEMFZYSNHCBTF-UFBFGSQYSA-N 0 0 199.209 1.792 50 30 ADEARN N#C[C@@H]1C[C@@H]2C=C[C@H]1C2 1702544 169109928 /nfs/dbraw/zinc/10/99/28/169109928.db2.gz BMAXQTDMWYDIJX-CSMHCCOUSA-N 0 0 119.167 1.722 50 30 ADEARN N#C[C@@H]1COc2ccccc2O1 4361838 169110124 /nfs/dbraw/zinc/11/01/24/169110124.db2.gz DNLJHDDOVWQQEW-SSDOTTSWSA-N 0 0 161.160 1.350 50 30 in-vitro ADEARN N#C[C@@H]1C[C@@H]2CC[C@H]1C2 3096228 169110185 /nfs/dbraw/zinc/11/01/85/169110185.db2.gz GAHKEUUHTHVKEA-CSMHCCOUSA-N 0 0 121.183 1.946 50 30 ADEARN N#C[C@@H]1NCCC[C@]12CCCCO2 98209994 169110419 /nfs/dbraw/zinc/11/04/19/169110419.db2.gz BKSFTLDFJCSXLI-VHSXEESVSA-N 0 0 180.251 1.201 50 30 ADEARN N#C[C@@]1(N)CCOc2ccccc21 19275392 169110482 /nfs/dbraw/zinc/11/04/82/169110482.db2.gz SIYWOPPXFFTVMY-JTQLQIEISA-N 0 0 174.203 1.147 50 30 ADEARN N#C[C@@H]1Cc2ccccc2CCC1=O 2041756 169110492 /nfs/dbraw/zinc/11/04/92/169110492.db2.gz OAAKNLNDAZBKDX-NSHDSACASA-N 0 0 185.226 1.884 50 30 ADEARN N#C[C@@H]1CSCCS1 159878 169110569 /nfs/dbraw/zinc/11/05/69/169110569.db2.gz DNXUGUHLOJHQLS-RXMQYKEDSA-N 0 0 145.252 1.359 50 30 in-vitro ADEARN N#C[C@@H]1Cc2ccccc21 2140854 169110663 /nfs/dbraw/zinc/11/06/63/169110663.db2.gz FJIDKRPZJBUHME-QMMMGPOBSA-N 0 0 129.162 1.850 50 30 ADEARN N#C[C@@H]1Cc2ccccc2NC1=O 6117362 169110699 /nfs/dbraw/zinc/11/06/99/169110699.db2.gz VKKXUYMZWXMMJH-QMMMGPOBSA-N 0 0 172.187 1.321 50 30 in-vitro ADEARN N#C[C@H](CO)Cc1ccccc1 63064071 169111044 /nfs/dbraw/zinc/11/10/44/169111044.db2.gz SHUVNTUSGZCKAQ-SNVBAGLBSA-N 0 0 161.204 1.361 50 30 ADEARN N#C[C@H](Cc1ccccc1)C(N)=S 19624384 169111060 /nfs/dbraw/zinc/11/10/60/169111060.db2.gz KOCKKJWMDXBRIL-VIFPVBQESA-N 0 0 190.271 1.655 50 30 ADEARN N#C[C@H](CO)Cc1ccc(F)cc1 39947466 169111086 /nfs/dbraw/zinc/11/10/86/169111086.db2.gz KWFISRFRHISQEV-SECBINFHSA-N 0 0 179.194 1.500 50 30 in-vitro ADEARN N#C[C@H](CO)c1ccccc1 16477565 169111174 /nfs/dbraw/zinc/11/11/74/169111174.db2.gz CECSYCICKOFJJS-SECBINFHSA-N 0 0 147.177 1.286 50 30 ADEARN N#C[C@H](CO)Cc1cccs1 63064091 169111183 /nfs/dbraw/zinc/11/11/83/169111183.db2.gz VLGGRPUWGPUWSJ-SSDOTTSWSA-N 0 0 167.233 1.423 50 30 in-vitro ADEARN N#C[C@H]1CC(c2ccc(O)cc2)=NO1 1425867 169111294 /nfs/dbraw/zinc/11/12/94/169111294.db2.gz MOXGVFSXCKCHIF-SECBINFHSA-N 0 0 188.186 1.409 50 30 ADEARN N#C[C@H]1CC(=O)OC12CCCCC2 4728779 169111301 /nfs/dbraw/zinc/11/13/01/169111301.db2.gz NNZWSEMPKDCORE-MRVPVSSYSA-N 0 0 179.219 1.776 50 30 ADEARN N#C[C@H]1CC(Br)=NO1 115629036 169111320 /nfs/dbraw/zinc/11/13/20/169111320.db2.gz OGAVYSBGTQNEPW-GSVOUGTGSA-N 0 0 174.985 1.007 50 30 ADEARN N#C[C@H]1CCCS1 34153580 169111474 /nfs/dbraw/zinc/11/14/74/169111474.db2.gz WCHCAJNRBFUGJM-RXMQYKEDSA-N 0 0 113.185 1.406 50 30 in-vitro ADEARN N#C[C@H]1CC(c2ccc(F)cc2)=NO1 34929259 169111500 /nfs/dbraw/zinc/11/15/00/169111500.db2.gz MCAQGWFDFHCMPC-SECBINFHSA-N 0 0 190.177 1.842 50 30 ADEARN N#C[C@H]1CCC2(C1)OCCO2 95930932 169111586 /nfs/dbraw/zinc/11/15/86/169111586.db2.gz AIGSEZMXORSNKO-ZETCQYMHSA-N 0 0 153.181 1.053 50 30 ADEARN N#C[C@H]1CCCC[C@@H]1O 2517005 169111696 /nfs/dbraw/zinc/11/16/96/169111696.db2.gz MFPCXQNVYPKUSM-RQJHMYQMSA-N 0 0 125.171 1.061 50 30 ADEARN N#C[C@H]1CC[C@@H](CO)CC1 238852637 169111808 /nfs/dbraw/zinc/11/18/08/169111808.db2.gz GRPCILYSCDCPJA-OCAPTIKFSA-N 0 0 139.198 1.309 50 30 ADEARN N#C[C@H]1CCCC[C@H]1C#N 32213871 169111829 /nfs/dbraw/zinc/11/18/29/169111829.db2.gz HJUWHGADIVLYKV-OCAPTIKFSA-N 0 0 134.182 1.840 50 30 in-vitro ADEARN N#C[C@H]1CCN(c2ccccc2)C1=O 12336633 169111835 /nfs/dbraw/zinc/11/18/35/169111835.db2.gz FOIBIWQFUUPGIP-SECBINFHSA-N 0 0 186.214 1.563 50 30 in-vitro ADEARN N#C[C@H]1CC(=O)N(c2ccccc2)C1 11894120 169111994 /nfs/dbraw/zinc/11/19/94/169111994.db2.gz QSGXTFWAGZOORA-SECBINFHSA-N 0 0 186.214 1.563 50 30 in-vitro ADEARN N#C[C@H]1CCCCC1=O 154063 169112026 /nfs/dbraw/zinc/11/20/26/169112026.db2.gz RWMVCOUKVCLWIC-ZCFIWIBFSA-N 0 0 123.155 1.269 50 30 in-vitro ADEARN N#C[C@H]1CCCC(=O)C1 39310778 169112045 /nfs/dbraw/zinc/11/20/45/169112045.db2.gz PVUOBVLYQILCTE-LURJTMIESA-N 0 0 123.155 1.269 50 30 in-vitro ADEARN N#C[C@H]1CCCC12OCCO2 44125660 169112066 /nfs/dbraw/zinc/11/20/66/169112066.db2.gz IWVIUBAPHHNMSP-SSDOTTSWSA-N 0 0 153.181 1.053 50 30 ADEARN N#C[C@H]1CC(=O)N(CC2CCC2)C1 70051581 169112130 /nfs/dbraw/zinc/11/21/30/169112130.db2.gz CDRNDLBCZWIAQA-SECBINFHSA-N 0 0 178.235 1.159 50 30 in-vitro ADEARN N#C[C@H]1CCC[C@H](O)C1 83632176 169112132 /nfs/dbraw/zinc/11/21/32/169112132.db2.gz FNARHEUUIFYEIC-BQBZGAKWSA-N 0 0 125.171 1.061 50 30 in-vitro ADEARN N#C[C@H]1CCC[C@@H](O)C1 83632172 169112146 /nfs/dbraw/zinc/11/21/46/169112146.db2.gz FNARHEUUIFYEIC-NKWVEPMBSA-N 0 0 125.171 1.061 50 30 in-vitro ADEARN N#C[C@H]1CCSC1 59784107 169112181 /nfs/dbraw/zinc/11/21/81/169112181.db2.gz ICQJAZFMAKNNIF-RXMQYKEDSA-N 0 0 113.185 1.263 50 30 in-vitro ADEARN N#C[C@H]1CCCC[C@@H]1C#N 32213873 169112264 /nfs/dbraw/zinc/11/22/64/169112264.db2.gz HJUWHGADIVLYKV-HTQZYQBOSA-N 0 0 134.182 1.840 50 30 in-vitro ADEARN N#C[C@H]1CCCCO1 5425917 169112265 /nfs/dbraw/zinc/11/22/65/169112265.db2.gz LNHZORZALMMUQW-ZCFIWIBFSA-N 0 0 111.144 1.079 50 30 ADEARN N#C[C@H]1CCCC[C@H]1O 388774 169112329 /nfs/dbraw/zinc/11/23/29/169112329.db2.gz MFPCXQNVYPKUSM-RNFRBKRXSA-N 0 0 125.171 1.061 50 30 ADEARN N#C[C@H]1CC=CCC1 4787443 169112353 /nfs/dbraw/zinc/11/23/53/169112353.db2.gz GYBNBQFUPDFFQX-ZETCQYMHSA-N 0 0 107.156 1.866 50 30 in-vitro ADEARN N#C[C@H]1CCCCC(=O)C1 34722308 169112375 /nfs/dbraw/zinc/11/23/75/169112375.db2.gz UOLCFSMIUFFZPF-ZETCQYMHSA-N 0 0 137.182 1.659 50 30 in-vitro ADEARN N#C[C@H]1CC[C@@H]1C#N 404810 169112392 /nfs/dbraw/zinc/11/23/92/169112392.db2.gz CZPLUOCTUPJSIZ-PHDIDXHHSA-N 0 0 106.128 1.060 50 30 ADEARN N#C[C@H]1CCC(F)(F)C1 97439045 169112394 /nfs/dbraw/zinc/11/23/94/169112394.db2.gz STKFQATVJLFZCG-YFKPBYRVSA-N 0 0 131.125 1.945 50 30 in-vitro ADEARN N#C[C@H]1CC1(Cl)Cl 2145217 169112445 /nfs/dbraw/zinc/11/24/45/169112445.db2.gz IJLYMTQCOCSZAM-GSVOUGTGSA-N 0 0 135.981 1.704 50 30 ADEARN N#C[C@H]1CC(F)(F)C1(F)F 2168360 169112453 /nfs/dbraw/zinc/11/24/53/169112453.db2.gz GSOKLACBKZQEAW-GSVOUGTGSA-N 0 0 153.078 1.800 50 30 in-vitro ADEARN N#C[C@H]1CCCCS1 82411277 169112481 /nfs/dbraw/zinc/11/24/81/169112481.db2.gz ZUBIQKKIDXWWHU-ZCFIWIBFSA-N 0 0 127.212 1.796 50 30 in-vitro ADEARN N#C[C@H]1CC[C@H]1C#N 17328415 169112637 /nfs/dbraw/zinc/11/26/37/169112637.db2.gz CZPLUOCTUPJSIZ-OLQVQODUSA-N 0 0 106.128 1.060 50 30 in-vitro ADEARN N#C[C@H]1c2ccccc2C(=O)N1C1CC1 71677920 169112800 /nfs/dbraw/zinc/11/28/00/169112800.db2.gz AZUGLOUBPGPYSS-NSHDSACASA-N 0 0 198.225 1.869 50 30 ADEARN N#C[C@H]1NCCOc2ccccc21 218775340 169112879 /nfs/dbraw/zinc/11/28/79/169112879.db2.gz GRIGDJOODLGTIS-SECBINFHSA-N 0 0 174.203 1.233 50 30 ADEARN N#C[C@H]1Cc2cccc(F)c21 242750365 169112940 /nfs/dbraw/zinc/11/29/40/169112940.db2.gz ZNUIJYZSGCVSPK-SSDOTTSWSA-N 0 0 147.152 1.989 50 30 ADEARN N#C[C@H]1CN1C(=O)Nc1ccccc1 5947366 169112954 /nfs/dbraw/zinc/11/29/54/169112954.db2.gz BXBIBOQGYLPODI-LLTODGECSA-N 0 0 187.202 1.426 50 30 ADEARN N#C[C@]1(N)CCOc2ccccc21 19275390 169112962 /nfs/dbraw/zinc/11/29/62/169112962.db2.gz SIYWOPPXFFTVMY-SNVBAGLBSA-N 0 0 174.203 1.147 50 30 ADEARN N#C[C@H]1Cc2ccccc2CCC1=O 1698834 169113033 /nfs/dbraw/zinc/11/30/33/169113033.db2.gz OAAKNLNDAZBKDX-LLVKDONJSA-N 0 0 185.226 1.884 50 30 ADEARN N#C[C@]1(N)CCc2ccccc2C1 37460380 169113054 /nfs/dbraw/zinc/11/30/54/169113054.db2.gz QKYRSUCHUDXQME-NSHDSACASA-N 0 0 172.231 1.396 50 30 in-vitro ADEARN N#C[C@H]1Cc2ccc(F)cc21 34089581 169113069 /nfs/dbraw/zinc/11/30/69/169113069.db2.gz VNNGYSSYVOTZGA-SSDOTTSWSA-N 0 0 147.152 1.989 50 30 in-vitro ADEARN N#C[C@H]1Cc2ccccc21 2140856 169113217 /nfs/dbraw/zinc/11/32/17/169113217.db2.gz FJIDKRPZJBUHME-MRVPVSSYSA-N 0 0 129.162 1.850 50 30 ADEARN N#C[C@H]1OC12CCCCC2 162232 169113296 /nfs/dbraw/zinc/11/32/96/169113296.db2.gz XHQXDTZBGXZOTI-SSDOTTSWSA-N 0 0 137.182 1.612 50 30 in-vitro ADEARN N#C[C@H]1C[C@]12COc1ccccc1C2=O 1391210 169113315 /nfs/dbraw/zinc/11/33/15/169113315.db2.gz IVEMFZYSNHCBTF-PELKAZGASA-N 0 0 199.209 1.792 50 30 ADEARN N#C[C@H]1NCCC[C@]12CCCCO2 98209992 169113329 /nfs/dbraw/zinc/11/33/29/169113329.db2.gz BKSFTLDFJCSXLI-NXEZZACHSA-N 0 0 180.251 1.201 50 30 ADEARN N#C[C@H]1C[C@@H]2CC[C@H]1C2 1678104 169113332 /nfs/dbraw/zinc/11/33/32/169113332.db2.gz GAHKEUUHTHVKEA-GJMOJQLCSA-N 0 0 121.183 1.946 50 30 ADEARN N#C[C@H]1COc2ccccc2O1 4361836 169113349 /nfs/dbraw/zinc/11/33/49/169113349.db2.gz DNLJHDDOVWQQEW-ZETCQYMHSA-N 0 0 161.160 1.350 50 30 in-vitro ADEARN N#C[C@H]1C[C@@H]2C=C[C@H]1C2 1678110 169113534 /nfs/dbraw/zinc/11/35/34/169113534.db2.gz BMAXQTDMWYDIJX-GJMOJQLCSA-N 0 0 119.167 1.722 50 30 ADEARN N#C[C@H]1NCCC[C@@]12CCCCO2 98209991 169113550 /nfs/dbraw/zinc/11/35/50/169113550.db2.gz BKSFTLDFJCSXLI-ZJUUUORDSA-N 0 0 180.251 1.201 50 30 ADEARN N#C[C@H]1CSCCS1 159877 169113571 /nfs/dbraw/zinc/11/35/71/169113571.db2.gz DNXUGUHLOJHQLS-YFKPBYRVSA-N 0 0 145.252 1.359 50 30 in-vitro ADEARN N#C[C@H]1OC12CCCC2 32213899 169113642 /nfs/dbraw/zinc/11/36/42/169113642.db2.gz GFCYZQVCDGGQOP-ZCFIWIBFSA-N 0 0 123.155 1.222 50 30 ADEARN N#C[C@H]1OCCc2ccccc21 2565597 169113665 /nfs/dbraw/zinc/11/36/65/169113665.db2.gz ARLGORVIXMZQDV-SNVBAGLBSA-N 0 0 159.188 1.824 50 30 in-vitro ADEARN N#C[C@H]1CNc2ccccc2O1 4272150 169113668 /nfs/dbraw/zinc/11/36/68/169113668.db2.gz YSTANLOUKDVPGJ-ZETCQYMHSA-N 0 0 160.176 1.383 50 30 in-vitro ADEARN N#C[C@H]1C[C@H]2CC[C@@H]1O2 39200880 169113736 /nfs/dbraw/zinc/11/37/36/169113736.db2.gz SOCKWJNQKNADLU-QYNIQEEDSA-N 0 0 123.155 1.077 50 30 in-vitro ADEARN N#C[C@H]1CN(C2CCCCC2)CCO1 86655508 169113787 /nfs/dbraw/zinc/11/37/87/169113787.db2.gz RGKAXNGMYVWNAZ-NSHDSACASA-N 0 0 194.278 1.543 50 30 in-vitro ADEARN N#C[C@H]1C[C@H]2C=C[C@@H]1C2 1678109 169113793 /nfs/dbraw/zinc/11/37/93/169113793.db2.gz BMAXQTDMWYDIJX-XLPZGREQSA-N 0 0 119.167 1.722 50 30 ADEARN N#C[C@H]1Cc2ccccc2NC1=O 6117342 169113845 /nfs/dbraw/zinc/11/38/45/169113845.db2.gz VKKXUYMZWXMMJH-MRVPVSSYSA-N 0 0 172.187 1.321 50 30 in-vitro ADEARN N#C[C@]1(CO)CCCc2ccccc21 85893164 169113866 /nfs/dbraw/zinc/11/38/66/169113866.db2.gz JYDGLFPCOLIHGG-LBPRGKRZSA-N 0 0 187.242 1.777 50 30 ADEARN N#C[C@H]1C[C@@]12COc1ccccc1C2=O 1391209 169113896 /nfs/dbraw/zinc/11/38/96/169113896.db2.gz IVEMFZYSNHCBTF-PRHODGIISA-N 0 0 199.209 1.792 50 30 ADEARN N#Cc1n[nH]cc1-c1ccccc1 75557631 169114068 /nfs/dbraw/zinc/11/40/68/169114068.db2.gz UKUOCGFYSINYSA-UHFFFAOYSA-N 0 0 169.187 1.948 50 30 ADEARN N#Cc1n[nH]c2cccc([N+](=O)[O-])c12 82048512 169114079 /nfs/dbraw/zinc/11/40/79/169114079.db2.gz HZHFZCRAUODOEG-UHFFFAOYSA-N 0 0 188.146 1.343 50 30 in-vitro ADEARN N#Cc1c(F)c(F)c(N)c(F)c1F 120149 169114087 /nfs/dbraw/zinc/11/40/87/169114087.db2.gz ZFQKTZQBBRHWPC-UHFFFAOYSA-N 0 0 190.099 1.697 50 30 ADEARN N#Cc1c(Cl)nc2sccn12 1575753 169114094 /nfs/dbraw/zinc/11/40/94/169114094.db2.gz AZVXNMOQCHVDQG-UHFFFAOYSA-N 0 0 183.623 1.921 50 30 in-vitro ADEARN N#Cc1c(-c2ccco2)cc[nH]c1=O 170324 169114169 /nfs/dbraw/zinc/11/41/69/169114169.db2.gz XKEDKUUNIFBRGE-UHFFFAOYSA-N 0 0 186.170 1.507 50 30 in-vitro ADEARN N#Cc1c(Cl)cnc2c1OCCO2 66054448 169114192 /nfs/dbraw/zinc/11/41/92/169114192.db2.gz LOIMLLOKNWNFFP-UHFFFAOYSA-N 0 0 196.593 1.378 50 30 in-vitro ADEARN N#Cc1c(NC=N)sc2c1CCC2 5290454 169114194 /nfs/dbraw/zinc/11/41/94/169114194.db2.gz RIBQZEHBGLYBHR-UHFFFAOYSA-N 0 0 191.259 1.727 50 30 ADEARN N#Cc1c(Cl)ncnc1Cl 32211751 169114228 /nfs/dbraw/zinc/11/42/28/169114228.db2.gz IPEBKIMUIHKZJP-UHFFFAOYSA-N 0 0 173.990 1.655 50 30 ADEARN N#Cc1c(Cl)nc(N)nc1Cl 96028383 169114245 /nfs/dbraw/zinc/11/42/45/169114245.db2.gz UGPXXWQEKARQTD-UHFFFAOYSA-N 0 0 189.005 1.237 50 30 in-vitro ADEARN N#Cc1c(-c2ccco2)noc1N 11851125 169114260 /nfs/dbraw/zinc/11/42/60/169114260.db2.gz PUJJVDSMGLPWPR-UHFFFAOYSA-N 0 0 175.147 1.388 50 30 in-vitro ADEARN N#Cc1c(Cl)ccc2nccn12 78494446 169114262 /nfs/dbraw/zinc/11/42/62/169114262.db2.gz CYARPBLYIHIVJL-UHFFFAOYSA-N 0 0 177.594 1.859 50 30 in-vitro ADEARN N#Cc1c(Br)ccnc1N 77027058 169114291 /nfs/dbraw/zinc/11/42/91/169114291.db2.gz YHTGAADDVCCUGD-UHFFFAOYSA-N 0 0 198.023 1.298 50 30 ADEARN N#Cc1c(-c2ccccc2)cc[nH]c1=O 4024328 169114355 /nfs/dbraw/zinc/11/43/55/169114355.db2.gz UIDTXRAXSRKTKL-UHFFFAOYSA-N 0 0 196.209 1.914 50 30 ADEARN N#Cc1c(Cl)csc1N 34211670 169114475 /nfs/dbraw/zinc/11/44/75/169114475.db2.gz HNKNZJMPLWSMOK-UHFFFAOYSA-N 0 0 158.613 1.855 50 30 in-vitro ADEARN N#Cc1c(Cl)ccc(N)c1O 91305983 169114485 /nfs/dbraw/zinc/11/44/85/169114485.db2.gz WGSIASJJWGOPDS-UHFFFAOYSA-N 0 0 168.583 1.499 50 30 ADEARN N#Cc1c(Cl)ccc(N)c1N 146771091 169114493 /nfs/dbraw/zinc/11/44/93/169114493.db2.gz FJSOJNZXBJCWNZ-UHFFFAOYSA-N 0 0 167.599 1.376 50 30 in-vitro ADEARN N#Cc1c(-c2ccccc2)cnnc1N 1395734 169114531 /nfs/dbraw/zinc/11/45/31/169114531.db2.gz BIUFHGPQWNNXBA-UHFFFAOYSA-N 0 0 196.213 1.597 50 30 ADEARN N#Cc1c(-c2ccccc2)noc1N 11851101 169114603 /nfs/dbraw/zinc/11/46/03/169114603.db2.gz BQNWRJWQLYUVKN-UHFFFAOYSA-N 0 0 185.186 1.795 50 30 in-vitro ADEARN N#Cc1c(Cl)nc2ccccn12 21949194 169114621 /nfs/dbraw/zinc/11/46/21/169114621.db2.gz RJVNGCCLBNOBSJ-UHFFFAOYSA-N 0 0 177.594 1.859 50 30 in-vitro ADEARN N#Cc1n[nH]c2cc([N+](=O)[O-])ccc12 89195931 169114626 /nfs/dbraw/zinc/11/46/26/169114626.db2.gz KWKRGSHECGSWLO-UHFFFAOYSA-N 0 0 188.146 1.343 50 30 ADEARN N#Cc1c[nH]c2cnccc12 100016362 169114681 /nfs/dbraw/zinc/11/46/81/169114681.db2.gz YGBVNOWBCXLIHY-UHFFFAOYSA-N 0 0 143.149 1.435 50 30 in-vitro ADEARN N#Cc1c[nH]c2ncnc(Cl)c12 40448462 169114709 /nfs/dbraw/zinc/11/47/09/169114709.db2.gz NEWCOPCSNFUQQY-UHFFFAOYSA-N 0 0 178.582 1.483 50 30 in-vitro ADEARN N#Cc1cc(C#N)c(Cl)nc1N 26894918 169114732 /nfs/dbraw/zinc/11/47/32/169114732.db2.gz OKTHXARAGRKGBQ-UHFFFAOYSA-N 0 0 178.582 1.061 50 30 ADEARN N#Cc1cc(Br)no1 91692584 169114814 /nfs/dbraw/zinc/11/48/14/169114814.db2.gz BXIUIHYRVDAYGW-UHFFFAOYSA-N 0 0 172.969 1.309 50 30 in-vitro ADEARN N#Cc1cc(-c2cccnc2)no1 266246 169114818 /nfs/dbraw/zinc/11/48/18/169114818.db2.gz XHCWYDZYJBRMMQ-UHFFFAOYSA-N 0 0 171.159 1.608 50 30 ADEARN N#Cc1c[nH]c(C(F)(F)F)c1 34478217 169114883 /nfs/dbraw/zinc/11/48/83/169114883.db2.gz HUFSZCIPTAABKF-UHFFFAOYSA-N 0 0 160.098 1.905 50 30 in-vitro ADEARN N#Cc1c[nH]c(=O)c2ccccc12 39220592 169114894 /nfs/dbraw/zinc/11/48/94/169114894.db2.gz AIIWGDSPHYPAIM-UHFFFAOYSA-N 0 0 170.171 1.400 50 30 in-vitro ADEARN N#Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-] 2390146 169115017 /nfs/dbraw/zinc/11/50/17/169115017.db2.gz ZYDGHQSJZAFMLU-UHFFFAOYSA-N 0 0 193.118 1.375 50 30 in-vitro ADEARN N#Cc1c[nH]c2nc(Cl)ncc12 80779542 169115046 /nfs/dbraw/zinc/11/50/46/169115046.db2.gz LSXHKYDDAIAILE-UHFFFAOYSA-N 0 0 178.582 1.483 50 30 ADEARN N#Cc1cc(Br)ccc1N 730504 169115084 /nfs/dbraw/zinc/11/50/84/169115084.db2.gz OATYCBHROMXWJO-UHFFFAOYSA-N 0 0 197.035 1.903 50 30 in-vitro ADEARN N#Cc1cc(C2CC2)[nH]n1 32005406 169115117 /nfs/dbraw/zinc/11/51/17/169115117.db2.gz SWNIJVVPGNFUDE-UHFFFAOYSA-N 0 0 133.154 1.159 50 30 ADEARN N#Cc1c[nH]c2ccc([N+](=O)[O-])cc12 113131 169115145 /nfs/dbraw/zinc/11/51/45/169115145.db2.gz AKLPDARNWZLNPV-UHFFFAOYSA-N 0 0 187.158 1.948 50 30 ADEARN N#Cc1c[nH]c2ccc(N)cc12 26894828 169115176 /nfs/dbraw/zinc/11/51/76/169115176.db2.gz HQJKORKNJCYTNG-UHFFFAOYSA-N 0 0 157.176 1.622 50 30 ADEARN N#Cc1cc(Br)c[nH]1 71372416 169115192 /nfs/dbraw/zinc/11/51/92/169115192.db2.gz MDGARDUARHMMAR-UHFFFAOYSA-N 0 0 170.997 1.649 50 30 in-vitro ADEARN N#Cc1cc(Br)ncn1 95709460 169115283 /nfs/dbraw/zinc/11/52/83/169115283.db2.gz XWNQUGUXLJMAIB-UHFFFAOYSA-N 0 0 183.996 1.111 50 30 in-vitro ADEARN N#Cc1c[nH]c2sccc2c1=O 39216088 169115287 /nfs/dbraw/zinc/11/52/87/169115287.db2.gz QROBHKWUYLHWHA-UHFFFAOYSA-N 0 0 176.200 1.461 50 30 ADEARN N#Cc1cc(C(F)(F)F)ccn1 16159523 169115316 /nfs/dbraw/zinc/11/53/16/169115316.db2.gz CNUSUSDRUJDLFU-UHFFFAOYSA-N 0 0 172.109 1.972 50 30 in-vitro ADEARN N#Cc1cc(C=O)c(F)cc1F 139865233 169115318 /nfs/dbraw/zinc/11/53/18/169115318.db2.gz GNNBDUKGSPZDHS-UHFFFAOYSA-N 0 0 167.114 1.649 50 30 in-vitro ADEARN N#Cc1cc(C#N)cc([N+](=O)[O-])c1 1510059 169115349 /nfs/dbraw/zinc/11/53/49/169115349.db2.gz YFNQLBUHVOIDIP-UHFFFAOYSA-N 0 0 173.131 1.338 50 30 ADEARN N#Cc1c[nH]c2cccnc12 24429344 169115368 /nfs/dbraw/zinc/11/53/68/169115368.db2.gz XURZLRKJXZOAGB-UHFFFAOYSA-N 0 0 143.149 1.435 50 30 ADEARN N#Cc1cc(C#N)cc(C=O)c1 32303012 169115374 /nfs/dbraw/zinc/11/53/74/169115374.db2.gz TXKYUJKLEQNBAO-UHFFFAOYSA-N 0 0 156.144 1.242 50 30 ADEARN N#Cc1cc(C2CC2)cnc1N 91363946 169115404 /nfs/dbraw/zinc/11/54/04/169115404.db2.gz TVIBXRMHZQEDKO-UHFFFAOYSA-N 0 0 159.192 1.413 50 30 ADEARN N#Cc1c[nH]c2ncccc12 14984912 169115438 /nfs/dbraw/zinc/11/54/38/169115438.db2.gz MUCWDACENIACBH-UHFFFAOYSA-N 0 0 143.149 1.435 50 30 in-vitro ADEARN N#Cc1c(-c2ccccc2)nc[nH]c1=O 17111942 169115474 /nfs/dbraw/zinc/11/54/74/169115474.db2.gz FUBWJNVUTDEYOE-UHFFFAOYSA-N 0 0 197.197 1.721 50 30 ADEARN N#Cc1c[nH]nc1C(F)(F)F 1396895 169115495 /nfs/dbraw/zinc/11/54/95/169115495.db2.gz HNIRANRLHUHUOS-UHFFFAOYSA-N 0 0 161.086 1.300 50 30 ADEARN N#Cc1cc(=O)[nH]c2ccccc12 14982531 169115497 /nfs/dbraw/zinc/11/54/97/169115497.db2.gz TZODUPRQADKKSR-UHFFFAOYSA-N 0 0 170.171 1.400 50 30 ADEARN N#Cc1c[nH]c(=O)c2ccsc12 77011533 169115532 /nfs/dbraw/zinc/11/55/32/169115532.db2.gz ZZPNWIRCTPUMKN-UHFFFAOYSA-N 0 0 176.200 1.461 50 30 ADEARN N#Cc1cnc2cc[nH]cc1-2 24429324 169115559 /nfs/dbraw/zinc/11/55/59/169115559.db2.gz CPPNWRGCFHESRE-UHFFFAOYSA-N 0 0 143.149 1.435 50 30 in-vitro ADEARN N#Cc1cc(Br)ccn1 65167 169115569 /nfs/dbraw/zinc/11/55/69/169115569.db2.gz CZXDCTUSFIKLIJ-UHFFFAOYSA-N 0 0 183.008 1.716 50 30 in-vitro ADEARN N#Cc1cc(C=O)cs1 39200410 169115577 /nfs/dbraw/zinc/11/55/77/169115577.db2.gz SCBOWDZUPXXCOQ-UHFFFAOYSA-N 0 0 137.163 1.432 50 30 ADEARN N#Cc1c2c(c[nH]c1=O)CCCC2 27109620 169115578 /nfs/dbraw/zinc/11/55/78/169115578.db2.gz IGNWFQOCRCXUJK-UHFFFAOYSA-N 0 0 174.203 1.125 50 30 in-vitro ADEARN N#Cc1cc(C#N)c(C#N)cc1C#N 391940 169115582 /nfs/dbraw/zinc/11/55/82/169115582.db2.gz FAAXSAZENACQBT-UHFFFAOYSA-N 0 0 178.154 1.173 50 30 in-vitro ADEARN N#Cc1cc(C(F)(F)F)cnc1N 95829409 169115596 /nfs/dbraw/zinc/11/55/96/169115596.db2.gz ZMWLGKLNLHLZHY-UHFFFAOYSA-N 0 0 187.124 1.554 50 30 ADEARN N#Cc1cc(Br)cnc1N 19736833 169115705 /nfs/dbraw/zinc/11/57/05/169115705.db2.gz UJKZMLZIIIGCMI-UHFFFAOYSA-N 0 0 198.023 1.298 50 30 ADEARN N#Cc1c[nH]c2c(Cl)ncnc12 66323436 169115735 /nfs/dbraw/zinc/11/57/35/169115735.db2.gz XUCIAXYEUNOMFQ-UHFFFAOYSA-N 0 0 178.582 1.483 50 30 ADEARN N#Cc1cc(C2CC2)ccn1 82409209 169115752 /nfs/dbraw/zinc/11/57/52/169115752.db2.gz VSKDLXHJVZLEGP-UHFFFAOYSA-N 0 0 144.177 1.831 50 30 in-vitro ADEARN N#Cc1cc(C=O)cnc1Cl 95642385 169115834 /nfs/dbraw/zinc/11/58/34/169115834.db2.gz JMLGDNLEUWDYJI-UHFFFAOYSA-N 0 0 166.567 1.419 50 30 in-vitro ADEARN N#Cc1cc(C=O)ccc1F 2387262 169115868 /nfs/dbraw/zinc/11/58/68/169115868.db2.gz MOFRJTLODZILCR-UHFFFAOYSA-N 0 0 149.124 1.510 50 30 in-vitro ADEARN N#Cc1c[nH]c2ccc(O)cc12 26895398 169115871 /nfs/dbraw/zinc/11/58/71/169115871.db2.gz CXKOJSYDMZPWIK-UHFFFAOYSA-N 0 0 158.160 1.745 50 30 ADEARN N#Cc1cc(C#N)cc(C#N)c1 331123 169115946 /nfs/dbraw/zinc/11/59/46/169115946.db2.gz SGLGUTWNGVJXPP-UHFFFAOYSA-N 0 0 153.144 1.302 50 30 in-vitro ADEARN N#Cc1cc(-n2cccn2)ccn1 61815227 169115968 /nfs/dbraw/zinc/11/59/68/169115968.db2.gz JYPCINDTZPUOQT-UHFFFAOYSA-N 0 0 170.175 1.139 50 30 ADEARN N#Cc1cc(C#N)c(F)cc1F 38292570 169116003 /nfs/dbraw/zinc/11/60/03/169116003.db2.gz UAKXPKOAUDLYKN-UHFFFAOYSA-N 0 0 164.114 1.708 50 30 ADEARN N#Cc1cc(N)c(N)c(Cl)c1 169725194 169116303 /nfs/dbraw/zinc/11/63/03/169116303.db2.gz KXIQUMQADFSKSR-UHFFFAOYSA-N 0 0 167.599 1.376 50 30 ADEARN N#Cc1cc(F)c([N+](=O)[O-])cc1F 95829180 169116319 /nfs/dbraw/zinc/11/63/19/169116319.db2.gz HKKHVLVXHJDVQE-UHFFFAOYSA-N 0 0 184.101 1.745 50 30 in-vitro ADEARN N#Cc1cc(Cl)c(N)c([N+](=O)[O-])c1 95496143 169116326 /nfs/dbraw/zinc/11/63/26/169116326.db2.gz OKYSJENLFHYHHB-UHFFFAOYSA-N 0 0 197.581 1.702 50 30 in-vitro ADEARN N#Cc1cc(F)c(F)cc1F 389514 169116336 /nfs/dbraw/zinc/11/63/36/169116336.db2.gz DLKNOGQOOZFICZ-UHFFFAOYSA-N 0 0 157.094 1.976 50 30 ADEARN N#Cc1cc(Cl)cnc1N 76589868 169116343 /nfs/dbraw/zinc/11/63/43/169116343.db2.gz JSZKOYSPRIPDDF-UHFFFAOYSA-N 0 0 153.572 1.189 50 30 in-vitro ADEARN N#Cc1cc(F)cc2c1OCCC2=O 77024697 169116353 /nfs/dbraw/zinc/11/63/53/169116353.db2.gz ZAYRCDDEWIGISV-UHFFFAOYSA-N 0 0 191.161 1.663 50 30 ADEARN N#Cc1cc(F)c(C=O)c(F)c1 38339167 169116374 /nfs/dbraw/zinc/11/63/74/169116374.db2.gz GOBXWYWTZCKDBF-UHFFFAOYSA-N 0 0 167.114 1.649 50 30 in-vitro ADEARN N#Cc1cc(F)ccc1N 2583740 169116392 /nfs/dbraw/zinc/11/63/92/169116392.db2.gz VFQDFQDXMNVDPW-UHFFFAOYSA-N 0 0 136.129 1.280 50 30 in-vitro ADEARN N#Cc1cc(F)cc(F)c1N 34336135 169116398 /nfs/dbraw/zinc/11/63/98/169116398.db2.gz CNKCTXYYABVMLS-UHFFFAOYSA-N 0 0 154.119 1.419 50 30 in-vitro ADEARN N#Cc1cc(F)cc(F)c1F 2575065 169116403 /nfs/dbraw/zinc/11/64/03/169116403.db2.gz MMPKVFQMDMBXSG-UHFFFAOYSA-N 0 0 157.094 1.976 50 30 in-vitro ADEARN N#Cc1cc(F)c(F)c(F)c1 389548 169116411 /nfs/dbraw/zinc/11/64/11/169116411.db2.gz XFKYJMGXZXJYBS-UHFFFAOYSA-N 0 0 157.094 1.976 50 30 in-vitro ADEARN N#Cc1cc(F)c(CO)c(F)c1 64034380 169116480 /nfs/dbraw/zinc/11/64/80/169116480.db2.gz ZHIOVKVPSNAAIW-UHFFFAOYSA-N 0 0 169.130 1.329 50 30 in-vitro ADEARN N#Cc1cc(Cl)nnc1Cl 72187498 169116485 /nfs/dbraw/zinc/11/64/85/169116485.db2.gz PEVHRZSJJSZRFC-UHFFFAOYSA-N 0 0 173.990 1.655 50 30 in-vitro ADEARN N#Cc1cc(F)c(C=O)cc1[N+](=O)[O-] 98095663 169116503 /nfs/dbraw/zinc/11/65/03/169116503.db2.gz RXSZJISAUBWFMS-UHFFFAOYSA-N 0 0 194.121 1.418 50 30 in-vitro ADEARN N#Cc1cc(F)c2n[nH]cc2c1 39088873 169116510 /nfs/dbraw/zinc/11/65/10/169116510.db2.gz GENZRAKKJDIQAI-UHFFFAOYSA-N 0 0 161.139 1.574 50 30 ADEARN N#Cc1cc(Cl)cc(C#N)n1 390791 169116512 /nfs/dbraw/zinc/11/65/12/169116512.db2.gz OQBWVPUACGCUCO-UHFFFAOYSA-N 0 0 163.567 1.478 50 30 ADEARN N#Cc1cc(F)ccc1F 407108 169116514 /nfs/dbraw/zinc/11/65/14/169116514.db2.gz OJTMHIMQUQOLJV-UHFFFAOYSA-N 0 0 139.104 1.836 50 30 in-vitro ADEARN N#Cc1cc(F)c(F)nc1Cl 98179557 169116533 /nfs/dbraw/zinc/11/65/33/169116533.db2.gz KMPFYIMYUVTMOK-UHFFFAOYSA-N 0 0 174.537 1.885 50 30 ADEARN N#Cc1cc(N)ccc1Br 330964 169116549 /nfs/dbraw/zinc/11/65/49/169116549.db2.gz VAWTVSTXVGCVJW-UHFFFAOYSA-N 0 0 197.035 1.903 50 30 in-vitro ADEARN N#Cc1cc(F)cc([N+](=O)[O-])c1 2559542 169116552 /nfs/dbraw/zinc/11/65/52/169116552.db2.gz GPVDTRGEVKDJOI-UHFFFAOYSA-N 0 0 166.111 1.606 50 30 in-vitro ADEARN N#Cc1cc(Cl)c[nH]1 39194116 169116574 /nfs/dbraw/zinc/11/65/74/169116574.db2.gz DUZOBCCYLYWQGV-UHFFFAOYSA-N 0 0 126.546 1.540 50 30 ADEARN N#Cc1cc(N)ccc1OC(F)F 40887415 169116604 /nfs/dbraw/zinc/11/66/04/169116604.db2.gz OYMSMYHISWFOSU-UHFFFAOYSA-N 0 0 184.145 1.742 50 30 in-vitro ADEARN N#Cc1cc(F)cc(Cl)c1N 96868737 169116613 /nfs/dbraw/zinc/11/66/13/169116613.db2.gz XNQCLYHYYQRXNO-UHFFFAOYSA-N 0 0 170.574 1.933 50 30 in-vitro ADEARN N#Cc1cc(F)cc(F)c1C=O 75926989 169116653 /nfs/dbraw/zinc/11/66/53/169116653.db2.gz DOHGLYGSEHJPOE-UHFFFAOYSA-N 0 0 167.114 1.649 50 30 ADEARN N#Cc1cc(N)n(Cc2ccccc2)c1 33835901 169116657 /nfs/dbraw/zinc/11/66/57/169116657.db2.gz ZUOZGUFYGQOOHF-UHFFFAOYSA-N 0 0 197.241 1.990 50 30 ADEARN N#Cc1cc(F)ccc1O 36533626 169116659 /nfs/dbraw/zinc/11/66/59/169116659.db2.gz MWLKQSIMPLORKX-UHFFFAOYSA-N 0 0 137.113 1.403 50 30 in-vitro ADEARN N#Cc1cc(F)c(F)nc1F 2540462 169116703 /nfs/dbraw/zinc/11/67/03/169116703.db2.gz SSRFMDDZODUAJG-UHFFFAOYSA-N 0 0 158.082 1.371 50 30 in-vitro ADEARN N#Cc1cc(F)cc(F)c1[N+](=O)[O-] 68575872 169116739 /nfs/dbraw/zinc/11/67/39/169116739.db2.gz GCJYPUIYHNBJPH-UHFFFAOYSA-N 0 0 184.101 1.745 50 30 in-vitro ADEARN N#Cc1cc(N)ccc1F 2565103 169116762 /nfs/dbraw/zinc/11/67/62/169116762.db2.gz HHTRAISBAAXRKZ-UHFFFAOYSA-N 0 0 136.129 1.280 50 30 in-vitro ADEARN N#Cc1cc(N)cnc1Cl 35569364 169116769 /nfs/dbraw/zinc/11/67/69/169116769.db2.gz AEJWPGFVMYKWCQ-UHFFFAOYSA-N 0 0 153.572 1.189 50 30 ADEARN N#Cc1cc(F)c([N+](=O)[O-])c(F)c1 82049884 169116789 /nfs/dbraw/zinc/11/67/89/169116789.db2.gz NZIZYTSUHGNYMD-UHFFFAOYSA-N 0 0 184.101 1.745 50 30 in-vitro ADEARN N#Cc1cc(F)cc(N)c1[N+](=O)[O-] 216718577 169116795 /nfs/dbraw/zinc/11/67/95/169116795.db2.gz BPWGSKIFSXBGIR-UHFFFAOYSA-N 0 0 181.126 1.188 50 30 in-vitro ADEARN N#Cc1cc(F)ccn1 14982526 169116804 /nfs/dbraw/zinc/11/68/04/169116804.db2.gz NIKWVAPXRQHXHR-UHFFFAOYSA-N 0 0 122.102 1.092 50 30 in-vitro ADEARN N#Cc1cc(F)cc(C#N)c1 153468 169116826 /nfs/dbraw/zinc/11/68/26/169116826.db2.gz IJOYGTWYIUJJRU-UHFFFAOYSA-N 0 0 146.124 1.569 50 30 in-vitro ADEARN N#Cc1cc(F)c(N)c(Cl)c1 95830536 169116828 /nfs/dbraw/zinc/11/68/28/169116828.db2.gz BWAFIBAPFADXHV-UHFFFAOYSA-N 0 0 170.574 1.933 50 30 in-vitro ADEARN N#Cc1cc(F)cc(F)c1 156994 169116846 /nfs/dbraw/zinc/11/68/46/169116846.db2.gz CQXZSEXZQVKCHW-UHFFFAOYSA-N 0 0 139.104 1.836 50 30 in-vitro ADEARN N#Cc1cc(Cl)ncn1 44116735 169116852 /nfs/dbraw/zinc/11/68/52/169116852.db2.gz AJRPBTWNTZPVSO-UHFFFAOYSA-N 0 0 139.545 1.002 50 30 in-vitro ADEARN N#Cc1cc(F)ccc1C=O 19616118 169116890 /nfs/dbraw/zinc/11/68/90/169116890.db2.gz BCALQXIOWJBFIQ-UHFFFAOYSA-N 0 0 149.124 1.510 50 30 in-vitro ADEARN N#Cc1cc(Cl)ccc1O 159885 169116897 /nfs/dbraw/zinc/11/68/97/169116897.db2.gz XWQDMIXVAYAZGB-UHFFFAOYSA-N 0 0 153.568 1.917 50 30 in-vitro ADEARN N#Cc1cc(F)c(F)cc1[N+](=O)[O-] 21304531 169116907 /nfs/dbraw/zinc/11/69/07/169116907.db2.gz XEYAZDHOOLYSMN-UHFFFAOYSA-N 0 0 184.101 1.745 50 30 in-vitro ADEARN N#Cc1cc(Cl)cc(CO)c1 91692991 169116928 /nfs/dbraw/zinc/11/69/28/169116928.db2.gz XNOWXYQLTYKTNC-UHFFFAOYSA-N 0 0 167.595 1.704 50 30 in-vitro ADEARN N#Cc1cc(N)cc(F)c1 2559543 169116934 /nfs/dbraw/zinc/11/69/34/169116934.db2.gz FJHVWOFTAJCONF-UHFFFAOYSA-N 0 0 136.129 1.280 50 30 in-vitro ADEARN N#Cc1cc(Cl)c2c(c1)OCCO2 4205730 169116945 /nfs/dbraw/zinc/11/69/45/169116945.db2.gz CEFHZQNIGUDOMB-UHFFFAOYSA-N 0 0 195.605 1.983 50 30 in-vitro ADEARN N#Cc1cc(Cl)ncc1N 95918539 169116948 /nfs/dbraw/zinc/11/69/48/169116948.db2.gz DTQSUVFMNQZQEG-UHFFFAOYSA-N 0 0 153.572 1.189 50 30 in-vitro ADEARN N#Cc1cc(F)c(N)c(F)c1 1719547 169116950 /nfs/dbraw/zinc/11/69/50/169116950.db2.gz KVHGANXAAWNSFM-UHFFFAOYSA-N 0 0 154.119 1.419 50 30 in-vitro ADEARN N#Cc1cc(Cl)ccc1N 388439 169117037 /nfs/dbraw/zinc/11/70/37/169117037.db2.gz QYRDWARBHMCOAG-UHFFFAOYSA-N 0 0 152.584 1.794 50 30 in-vitro ADEARN N#Cc1cc(N)cs1 39403503 169117052 /nfs/dbraw/zinc/11/70/52/169117052.db2.gz IAWDYANXQRLQKR-UHFFFAOYSA-N 0 0 124.168 1.202 50 30 in-vitro ADEARN N#Cc1cc(Cl)nc(Cl)c1N 20357582 169117059 /nfs/dbraw/zinc/11/70/59/169117059.db2.gz KHPTVQQHMHHJEZ-UHFFFAOYSA-N 0 0 188.017 1.842 50 30 ADEARN N#Cc1cc(N)c(Br)cn1 95742738 169117070 /nfs/dbraw/zinc/11/70/70/169117070.db2.gz BLNZKYKQLMODGY-UHFFFAOYSA-N 0 0 198.023 1.298 50 30 in-vitro ADEARN N#Cc1cc(F)c(N)cc1F 2556403 169117081 /nfs/dbraw/zinc/11/70/81/169117081.db2.gz LAPGMTOHOQPDGI-UHFFFAOYSA-N 0 0 154.119 1.419 50 30 in-vitro ADEARN N#Cc1cc(F)c(F)cc1N 39953637 169117117 /nfs/dbraw/zinc/11/71/17/169117117.db2.gz WQDUYGGOVGUBMO-UHFFFAOYSA-N 0 0 154.119 1.419 50 30 in-vitro ADEARN N#Cc1cc(N)ccc1Cl 2570053 169117135 /nfs/dbraw/zinc/11/71/35/169117135.db2.gz VVDIMAMYKUTSCL-UHFFFAOYSA-N 0 0 152.584 1.794 50 30 in-vitro ADEARN N#Cc1cc(F)cc(C=O)c1 2541528 169117154 /nfs/dbraw/zinc/11/71/54/169117154.db2.gz MJDZWYNXMPFSJE-UHFFFAOYSA-N 0 0 149.124 1.510 50 30 in-vitro ADEARN N#Cc1cc(Cl)c(F)cc1N 95831299 169117155 /nfs/dbraw/zinc/11/71/55/169117155.db2.gz MJBDAXACGRMZFX-UHFFFAOYSA-N 0 0 170.574 1.933 50 30 ADEARN N#Cc1cc(N)ccc1N1CCCC1 19092850 169117161 /nfs/dbraw/zinc/11/71/61/169117161.db2.gz FVSSHGNFKHGMDK-UHFFFAOYSA-N 0 0 187.246 1.741 50 30 in-vitro ADEARN N#Cc1cc(F)c(C=O)cc1F 113664192 169117164 /nfs/dbraw/zinc/11/71/64/169117164.db2.gz SDXDWNYIXPZUEN-UHFFFAOYSA-N 0 0 167.114 1.649 50 30 ADEARN N#Cc1cc(Cl)ccn1 65282 169117195 /nfs/dbraw/zinc/11/71/95/169117195.db2.gz DYEZRXLVZMZHQT-UHFFFAOYSA-N 0 0 138.557 1.607 50 30 in-vitro ADEARN N#Cc1cc(N)cc(Br)c1 44830749 169117198 /nfs/dbraw/zinc/11/71/98/169117198.db2.gz HPIFDUDZTLRWBV-UHFFFAOYSA-N 0 0 197.035 1.903 50 30 in-vitro ADEARN N#Cc1cc(N)c2ccccc2n1 82164430 169117210 /nfs/dbraw/zinc/11/72/10/169117210.db2.gz LEMXDVQXIZGAIZ-UHFFFAOYSA-N 0 0 169.187 1.689 50 30 ADEARN N#Cc1cc(N)cc(Cl)c1N 75555633 169117216 /nfs/dbraw/zinc/11/72/16/169117216.db2.gz VXWZNVZGPHXSRL-UHFFFAOYSA-N 0 0 167.599 1.376 50 30 in-vitro ADEARN N#Cc1cc(N)cc(F)c1F 75926356 169117232 /nfs/dbraw/zinc/11/72/32/169117232.db2.gz LXNMJONOHNFFBE-UHFFFAOYSA-N 0 0 154.119 1.419 50 30 in-vitro ADEARN N#Cc1cc(F)c(NN)cc1F 2540262 169117248 /nfs/dbraw/zinc/11/72/48/169117248.db2.gz PCCAOKUPWXCHHG-UHFFFAOYSA-N 0 0 169.134 1.122 50 30 ADEARN N#Cc1cc(CO)ccc1F 2243242 169117280 /nfs/dbraw/zinc/11/72/80/169117280.db2.gz OOVBMNHJMJKTRH-UHFFFAOYSA-N 0 0 151.140 1.190 50 30 in-vitro ADEARN N#Cc1cc(F)cc(CO)c1 86492528 169117295 /nfs/dbraw/zinc/11/72/95/169117295.db2.gz TVHYRQVLUQAAOV-UHFFFAOYSA-N 0 0 151.140 1.190 50 30 ADEARN N#Cc1cc(F)c(Cl)nc1N 97756652 169117303 /nfs/dbraw/zinc/11/73/03/169117303.db2.gz QODKXZBCLAJBHK-UHFFFAOYSA-N 0 0 171.562 1.328 50 30 ADEARN N#Cc1cc(F)cnc1Cl 59569217 169117340 /nfs/dbraw/zinc/11/73/40/169117340.db2.gz SUBZTZVHVGYOPM-UHFFFAOYSA-N 0 0 156.547 1.746 50 30 in-vitro ADEARN N#Cc1cc(F)c(N)cc1Cl 77028740 169117341 /nfs/dbraw/zinc/11/73/41/169117341.db2.gz TYJHYNUQJBQPQF-UHFFFAOYSA-N 0 0 170.574 1.933 50 30 ADEARN N#Cc1cc(Cl)nc(Cl)n1 64033890 169117347 /nfs/dbraw/zinc/11/73/47/169117347.db2.gz HLAOENZTDMPYNY-UHFFFAOYSA-N 0 0 173.990 1.655 50 30 in-vitro ADEARN N#Cc1cc(N)c2cc[nH]c2c1 14982934 169117365 /nfs/dbraw/zinc/11/73/65/169117365.db2.gz ALWCMYAKSPSBAN-UHFFFAOYSA-N 0 0 157.176 1.622 50 30 in-vitro ADEARN N#Cc1cc(F)ccc1-n1cccn1 82522821 169117392 /nfs/dbraw/zinc/11/73/92/169117392.db2.gz UVPLMBQRERFCPF-UHFFFAOYSA-N 0 0 187.177 1.883 50 30 in-vitro ADEARN N#Cc1cc(F)c(F)c([N+](=O)[O-])c1 35635682 169117411 /nfs/dbraw/zinc/11/74/11/169117411.db2.gz KMDZJXUOUOWZAK-UHFFFAOYSA-N 0 0 184.101 1.745 50 30 in-vitro ADEARN N#Cc1cc(F)nc(N2CCCC2)c1 39961272 169117454 /nfs/dbraw/zinc/11/74/54/169117454.db2.gz DYIHMZYCJAYFFU-UHFFFAOYSA-N 0 0 191.209 1.693 50 30 in-vitro ADEARN N#Cc1cc(F)c(F)cc1C#N 71791098 169117468 /nfs/dbraw/zinc/11/74/68/169117468.db2.gz KNDUBEZZKOOYMJ-UHFFFAOYSA-N 0 0 164.114 1.708 50 30 in-vitro ADEARN N#Cc1cc(Cl)c2nccn2c1 43827535 169117532 /nfs/dbraw/zinc/11/75/32/169117532.db2.gz JSEQQZJYPWBOAZ-UHFFFAOYSA-N 0 0 177.594 1.859 50 30 ADEARN N#Cc1cc(N)cc(C#N)c1 90413037 169117563 /nfs/dbraw/zinc/11/75/63/169117563.db2.gz UBFORUHJOUPFHX-UHFFFAOYSA-N 0 0 143.149 1.012 50 30 in-vitro ADEARN N#Cc1cc(F)ccc1[N+](=O)[O-] 2382635 169117569 /nfs/dbraw/zinc/11/75/69/169117569.db2.gz VCEQYKYTIDJWTD-UHFFFAOYSA-N 0 0 166.111 1.606 50 30 in-vitro ADEARN N#Cc1cc2nsnc2cc1C#N 34562436 169117869 /nfs/dbraw/zinc/11/78/69/169117869.db2.gz XLZSBKCPMZTXRO-UHFFFAOYSA-N 0 0 186.199 1.435 50 30 ADEARN N#Cc1cc(OC2CCC2)ccn1 61815463 169117878 /nfs/dbraw/zinc/11/78/78/169117878.db2.gz FIKAKZRIOLNQPZ-UHFFFAOYSA-N 0 0 174.203 1.885 50 30 in-vitro ADEARN N#Cc1cc2c(cc1[N+](=O)[O-])OCO2 12428261 169117979 /nfs/dbraw/zinc/11/79/79/169117979.db2.gz VNGWPNXSSADQKK-UHFFFAOYSA-N 0 0 192.130 1.195 50 30 ADEARN N#Cc1cc([N+](=O)[O-])cc(Cl)c1N 4283327 169118005 /nfs/dbraw/zinc/11/80/05/169118005.db2.gz XVYNBLCPQVDRCH-UHFFFAOYSA-N 0 0 197.581 1.702 50 30 in-vitro ADEARN N#Cc1cc2ccccn2c1 68592418 169118007 /nfs/dbraw/zinc/11/80/07/169118007.db2.gz LOQCUYOSKCAMJF-UHFFFAOYSA-N 0 0 142.161 1.811 50 30 in-vitro ADEARN N#Cc1cc(N)nc2ccccc12 71255844 169118012 /nfs/dbraw/zinc/11/80/12/169118012.db2.gz VBQRVUKLTUBQRL-UHFFFAOYSA-N 0 0 169.187 1.689 50 30 in-vitro ADEARN N#Cc1cc2ccccc2nc1N 19625035 169118013 /nfs/dbraw/zinc/11/80/13/169118013.db2.gz RANOMAHFIQOQIG-UHFFFAOYSA-N 0 0 169.187 1.689 50 30 in-vitro ADEARN N#Cc1cc([N+](=O)[O-])c(F)cc1F 3880146 169118021 /nfs/dbraw/zinc/11/80/21/169118021.db2.gz MREZSSGRNNMUKZ-UHFFFAOYSA-N 0 0 184.101 1.745 50 30 in-vitro ADEARN N#Cc1cc(NCCO)ccc1F 51636453 169118028 /nfs/dbraw/zinc/11/80/28/169118028.db2.gz GUYZJYKSAGDFCT-UHFFFAOYSA-N 0 0 180.182 1.102 50 30 ADEARN N#Cc1cc2ccccc2oc1=O 58019 169118051 /nfs/dbraw/zinc/11/80/51/169118051.db2.gz QKJALQPLNMEDAV-UHFFFAOYSA-N 0 0 171.155 1.665 50 30 biogenic,in-vitro ADEARN N#Cc1cc2c[nH]nc2cc1F 39088874 169118056 /nfs/dbraw/zinc/11/80/56/169118056.db2.gz VXUYVSMGNDIOLK-UHFFFAOYSA-N 0 0 161.139 1.574 50 30 in-vitro ADEARN N#Cc1cc(N)ncc1Br 85210278 169118120 /nfs/dbraw/zinc/11/81/20/169118120.db2.gz WEMPYBBWDHFMFG-UHFFFAOYSA-N 0 0 198.023 1.298 50 30 ADEARN N#Cc1cc([O-])cnc1Cl 39316984 169118165 /nfs/dbraw/zinc/11/81/65/169118165.db2.gz RQVMXRHSGUMSLM-UHFFFAOYSA-N 0 0 154.556 1.312 50 30 in-vitro ADEARN N#Cc1cc([N+](=O)[O-])ccc1F 167117 169118182 /nfs/dbraw/zinc/11/81/82/169118182.db2.gz YLACBMHBZVYOAP-UHFFFAOYSA-N 0 0 166.111 1.606 50 30 in-vitro ADEARN N#Cc1cc2ccc(F)cc2oc1=O 75882811 169118190 /nfs/dbraw/zinc/11/81/90/169118190.db2.gz NHRIAAPUKAPKED-UHFFFAOYSA-N 0 0 189.145 1.804 50 30 ADEARN N#Cc1cc([O-])ccc1[N+](=O)[O-] 19075455 169118207 /nfs/dbraw/zinc/11/82/07/169118207.db2.gz IVDZYHBBWXCWGN-UHFFFAOYSA-N 0 0 164.120 1.172 50 30 in-vitro ADEARN N#Cc1cc2cc[nH]c2cn1 43220710 169118268 /nfs/dbraw/zinc/11/82/68/169118268.db2.gz HJFIVMKPHXFLBV-UHFFFAOYSA-N 0 0 143.149 1.435 50 30 in-vitro ADEARN N#Cc1cc(OCC(F)F)ccn1 90225767 169118278 /nfs/dbraw/zinc/11/82/78/169118278.db2.gz FHKQQGCEWQZOGR-UHFFFAOYSA-N 0 0 184.145 1.597 50 30 in-vitro ADEARN N#Cc1cc2cccc3c2n(c1=O)CC3 1741150 169118295 /nfs/dbraw/zinc/11/82/95/169118295.db2.gz UNYZUOIXKHVRQP-UHFFFAOYSA-N 0 0 196.209 1.429 50 30 ADEARN N#Cc1cc2cccnc2[nH]1 83267839 169118298 /nfs/dbraw/zinc/11/82/98/169118298.db2.gz WUCAGAAOOWHUCS-UHFFFAOYSA-N 0 0 143.149 1.435 50 30 ADEARN N#Cc1cc2c(cc1Cl)OCO2 4745112 169118330 /nfs/dbraw/zinc/11/83/30/169118330.db2.gz HMTCMHSSUQKXSP-UHFFFAOYSA-N 0 0 181.578 1.940 50 30 ADEARN N#Cc1cc2ccncc2o1 34157520 169118377 /nfs/dbraw/zinc/11/83/77/169118377.db2.gz MFIZNCADACKZAC-UHFFFAOYSA-N 0 0 144.133 1.699 50 30 ADEARN N#Cc1cc2c(nc1N)CCC2 38193825 169118390 /nfs/dbraw/zinc/11/83/90/169118390.db2.gz CTDPUYLXSONORI-UHFFFAOYSA-N 0 0 159.192 1.024 50 30 in-vitro ADEARN N#Cc1cc2cccnc2nc1N 4352648 169118451 /nfs/dbraw/zinc/11/84/51/169118451.db2.gz OAKUSQCSHYQNHJ-UHFFFAOYSA-N 0 0 170.175 1.084 50 30 in-vitro ADEARN N#Cc1cc(NC(N)=O)ccc1F 51637071 169118453 /nfs/dbraw/zinc/11/84/53/169118453.db2.gz DYWIIXCNMHZKEZ-UHFFFAOYSA-N 0 0 179.154 1.188 50 30 ADEARN N#Cc1cc2ccc([O-])cc2oc1=O 58014 169118479 /nfs/dbraw/zinc/11/84/79/169118479.db2.gz IJQYTHQDUDCJEQ-UHFFFAOYSA-N 0 0 187.154 1.370 50 30 biogenic,in-vitro ADEARN N#Cc1cc(N)ncc1Cl 98175518 169118546 /nfs/dbraw/zinc/11/85/46/169118546.db2.gz SUEHUBXXIPWXHI-UHFFFAOYSA-N 0 0 153.572 1.189 50 30 in-vitro ADEARN N#Cc1cc([N+](=O)[O-])cs1 334382 169118579 /nfs/dbraw/zinc/11/85/79/169118579.db2.gz GXABDNAYUIKCPQ-UHFFFAOYSA-N 0 0 154.150 1.528 50 30 in-vitro ADEARN N#Cc1cc2nc(N)oc2cc1F 97757448 169118625 /nfs/dbraw/zinc/11/86/25/169118625.db2.gz QKYAXEPBTUFVOP-UHFFFAOYSA-N 0 0 177.138 1.421 50 30 ADEARN N#Cc1cc([O-])cc([N+](=O)[O-])c1 16125177 169118758 /nfs/dbraw/zinc/11/87/58/169118758.db2.gz QGVJKELIWFBDSC-UHFFFAOYSA-N 0 0 164.120 1.172 50 30 in-vitro ADEARN N#Cc1cc(NO)c2c(c1)OCCO2 85412794 169118775 /nfs/dbraw/zinc/11/87/75/169118775.db2.gz VIMXFCCTMTYUHD-UHFFFAOYSA-N 0 0 192.174 1.131 50 30 ADEARN N#Cc1cc([O-])cc(C#N)c1 40435297 169118808 /nfs/dbraw/zinc/11/88/08/169118808.db2.gz CHASTCUDJNQBOZ-UHFFFAOYSA-N 0 0 144.133 1.136 50 30 in-vitro ADEARN N#Cc1cc([N+](=O)[O-])c(N)cc1F 38810387 169118811 /nfs/dbraw/zinc/11/88/11/169118811.db2.gz XAHREBHCCFVAHU-UHFFFAOYSA-N 0 0 181.126 1.188 50 30 in-vitro ADEARN N#Cc1cc([N+](=O)[O-])cc(F)c1F 91301872 169118829 /nfs/dbraw/zinc/11/88/29/169118829.db2.gz SREQFLXKAOEIEW-UHFFFAOYSA-N 0 0 184.101 1.745 50 30 in-vitro ADEARN N#Cc1cc2ccccc2oc1=N 3850657 169118878 /nfs/dbraw/zinc/11/88/78/169118878.db2.gz JDVCPYGMVAGCRM-UHFFFAOYSA-N 0 0 170.171 1.784 50 30 ADEARN N#Cc1cc2[nH]ccc2cn1 43220699 169118880 /nfs/dbraw/zinc/11/88/80/169118880.db2.gz MUIUVAZQTGCBJF-UHFFFAOYSA-N 0 0 143.149 1.435 50 30 in-vitro ADEARN N#Cc1cc2c(nc1N)CCCC2 32918655 169118908 /nfs/dbraw/zinc/11/89/08/169118908.db2.gz ZBOFTCWMOSKYLC-UHFFFAOYSA-N 0 0 173.219 1.414 50 30 in-vitro ADEARN N#Cc1cc([N+](=O)[O-])cnc1Cl 4218451 169118941 /nfs/dbraw/zinc/11/89/41/169118941.db2.gz CSDMFMSXIUTEFJ-UHFFFAOYSA-N 0 0 183.554 1.515 50 30 in-vitro ADEARN N#Cc1cc2ccc(O)cc2[nH]1 83269179 169118948 /nfs/dbraw/zinc/11/89/48/169118948.db2.gz KKXFSKMEYLTTAH-UHFFFAOYSA-N 0 0 158.160 1.745 50 30 in-vitro ADEARN N#Cc1cc2ccccc2[nH]c1=O 3884540 169118953 /nfs/dbraw/zinc/11/89/53/169118953.db2.gz WNRMLIGSXULUPQ-UHFFFAOYSA-N 0 0 170.171 1.400 50 30 in-vitro ADEARN N#Cc1cc([N+](=O)[O-])ccc1N 3861189 169118970 /nfs/dbraw/zinc/11/89/70/169118970.db2.gz MGCGMYPNXAFGFA-UHFFFAOYSA-N 0 0 163.136 1.049 50 30 in-vitro ADEARN N#Cc1cc(N2CCCC2)ccn1 34333494 169118974 /nfs/dbraw/zinc/11/89/74/169118974.db2.gz WHINRMKPWMUVEJ-UHFFFAOYSA-N 0 0 173.219 1.553 50 30 in-vitro ADEARN N#Cc1cc2sccc2nc1N 39929722 169119025 /nfs/dbraw/zinc/11/90/25/169119025.db2.gz VKHITFIPPGPDSB-UHFFFAOYSA-N 0 0 175.216 1.750 50 30 in-vitro ADEARN N#Cc1cc2cccnc2[nH]c1=O 63110879 169119058 /nfs/dbraw/zinc/11/90/58/169119058.db2.gz HUWKQMRNPHUGMK-UHFFFAOYSA-N 0 0 171.159 1.207 50 30 in-vitro ADEARN N#Cc1ccc(CC=O)cc1 39251019 169119263 /nfs/dbraw/zinc/11/92/63/169119263.db2.gz BTDMXRCUNUVYDT-UHFFFAOYSA-N 0 0 145.161 1.300 50 30 in-vitro ADEARN N#Cc1ccc(-n2nccc2N)cc1 37245407 169119272 /nfs/dbraw/zinc/11/92/72/169119272.db2.gz IDJXQZRBIMFECC-UHFFFAOYSA-N 0 0 184.202 1.326 50 30 in-vitro ADEARN N#Cc1ccc(C2CC2)cn1 39051012 169119312 /nfs/dbraw/zinc/11/93/12/169119312.db2.gz IQYPERFVXHAWMQ-UHFFFAOYSA-N 0 0 144.177 1.831 50 30 ADEARN N#Cc1ccc(CCC=O)cc1 38301511 169119338 /nfs/dbraw/zinc/11/93/38/169119338.db2.gz YOVRYTDTOZKFJP-UHFFFAOYSA-N 0 0 159.188 1.690 50 30 in-vitro ADEARN N#Cc1ccc(C#N)o1 2567289 169119340 /nfs/dbraw/zinc/11/93/40/169119340.db2.gz KCSYJHQYWTYFCM-UHFFFAOYSA-N 0 0 118.095 1.023 50 30 in-vitro ADEARN N#Cc1ccc(C2CC2)[nH]c1=O 29753758 169119407 /nfs/dbraw/zinc/11/94/07/169119407.db2.gz BQYXOZOSMCJKKJ-UHFFFAOYSA-N 0 0 160.176 1.124 50 30 in-vitro ADEARN N#Cc1ccc(-n2cccn2)cc1 19867812 169119450 /nfs/dbraw/zinc/11/94/50/169119450.db2.gz SLPWCEHHSRUSKN-UHFFFAOYSA-N 0 0 169.187 1.744 50 30 in-vitro ADEARN N#Cc1ccc(CCO)cc1 167006 169119488 /nfs/dbraw/zinc/11/94/88/169119488.db2.gz RBSJBNYPTGMZIH-UHFFFAOYSA-N 0 0 147.177 1.093 50 30 in-vitro ADEARN N#Cc1ccc(-n2ccnc2)nc1 9378233 169119526 /nfs/dbraw/zinc/11/95/26/169119526.db2.gz VIQLFEWGPFBJND-UHFFFAOYSA-N 0 0 170.175 1.139 50 30 ADEARN N#Cc1ccc(/C=N/O)cc1 2573582 169119543 /nfs/dbraw/zinc/11/95/43/169119543.db2.gz XUPNOABKAQYYOD-UXBLZVDNSA-N 0 0 146.149 1.366 50 30 in-vitro ADEARN N#Cc1ccc(C=O)cc1 156750 169119581 /nfs/dbraw/zinc/11/95/81/169119581.db2.gz WZWIQYMTQZCSKI-UHFFFAOYSA-N 0 0 131.134 1.371 50 30 in-vitro ADEARN N#Cc1ccc(-n2ccnc2)cc1 158893 169119587 /nfs/dbraw/zinc/11/95/87/169119587.db2.gz GYFGZFJGMRRTTP-UHFFFAOYSA-N 0 0 169.187 1.744 50 30 in-vitro ADEARN N#Cc1ccc(-c2cccc(=O)[nH]2)cc1 65337671 169119630 /nfs/dbraw/zinc/11/96/30/169119630.db2.gz CFHFDLIQRSYELI-UHFFFAOYSA-N 0 0 196.209 1.914 50 30 in-vitro ADEARN N#Cc1ccc(-c2cc[nH]n2)cc1 2574877 169119634 /nfs/dbraw/zinc/11/96/34/169119634.db2.gz KBVIWLGAVURNLR-UHFFFAOYSA-N 0 0 169.187 1.948 50 30 in-vitro ADEARN N#Cc1ccc(C(F)F)nc1 66327861 169119641 /nfs/dbraw/zinc/11/96/41/169119641.db2.gz ZHDDGXQEIHENTC-UHFFFAOYSA-N 0 0 154.119 1.891 50 30 in-vitro ADEARN N#Cc1ccc(C#N)s1 6093654 169119643 /nfs/dbraw/zinc/11/96/43/169119643.db2.gz MYINLNBRJVGINA-UHFFFAOYSA-N 0 0 134.163 1.491 50 30 ADEARN N#Cc1ccc(C(=O)N2CCC2)cc1 39975645 169119679 /nfs/dbraw/zinc/11/96/79/169119679.db2.gz XMNFUUCYTTWVJQ-UHFFFAOYSA-N 0 0 186.214 1.404 50 30 ADEARN N#Cc1ccc(Br)o1 97639 169119772 /nfs/dbraw/zinc/11/97/72/169119772.db2.gz VWVGOXGBMHAFFK-UHFFFAOYSA-N 0 0 171.981 1.914 50 30 ADEARN N#Cc1ccc(Br)nn1 72204571 169119778 /nfs/dbraw/zinc/11/97/78/169119778.db2.gz AEVIUUDDMKPRHQ-UHFFFAOYSA-N 0 0 183.996 1.111 50 30 in-vitro ADEARN N#Cc1ccc(-c2n[nH]cc2C=O)cc1 34956919 169119796 /nfs/dbraw/zinc/11/97/96/169119796.db2.gz KBPVXCZCKMUARN-UHFFFAOYSA-N 0 0 197.197 1.761 50 30 ADEARN N#Cc1ccc(C=O)cc1F 12336555 169119798 /nfs/dbraw/zinc/11/97/98/169119798.db2.gz MYUPCEIJNBAAFL-UHFFFAOYSA-N 0 0 149.124 1.510 50 30 in-vitro ADEARN N#Cc1ccc(-n2cccc2)nc1 150944 169119820 /nfs/dbraw/zinc/11/98/20/169119820.db2.gz PVUOMMSCUREDCE-UHFFFAOYSA-N 0 0 169.187 1.744 50 30 in-vitro ADEARN N#Cc1ccc(C#N)c2nsnc12 38885704 169119871 /nfs/dbraw/zinc/11/98/71/169119871.db2.gz POMSJEIURSYOHQ-UHFFFAOYSA-N 0 0 186.199 1.435 50 30 in-vitro ADEARN N#Cc1ccc(C#N)c(F)c1 6091821 169119873 /nfs/dbraw/zinc/11/98/73/169119873.db2.gz DULBJBXBNLVFBI-UHFFFAOYSA-N 0 0 146.124 1.569 50 30 ADEARN N#Cc1ccc(C#N)cc1 391934 169119875 /nfs/dbraw/zinc/11/98/75/169119875.db2.gz BHXFKXOIODIUJO-UHFFFAOYSA-N 0 0 128.134 1.430 50 30 ADEARN N#Cc1ccc(-c2n[nH]nc2C#N)cc1 6448106 169119878 /nfs/dbraw/zinc/11/98/78/169119878.db2.gz XTZLVVBXKVLEEA-UHFFFAOYSA-N 0 0 195.185 1.215 50 30 ADEARN N#Cc1ccc(C=O)c(F)c1 16159787 169119882 /nfs/dbraw/zinc/11/98/82/169119882.db2.gz QXHUSGWCFSXQMF-UHFFFAOYSA-N 0 0 149.124 1.510 50 30 in-vitro ADEARN N#Cc1ccc(/C=N\n2cnnc2)cc1 29763519 169119884 /nfs/dbraw/zinc/11/98/84/169119884.db2.gz UUWAPZBXKSBICU-NSIKDUERSA-N 0 0 197.201 1.032 50 30 ADEARN N#Cc1ccc(/C=C/[N+](=O)[O-])cc1 335908 169119886 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ADEARN N#Cc1ccc(/C=C/C(N)=O)cc1 37387404 169119935 /nfs/dbraw/zinc/11/99/35/169119935.db2.gz VIRORPOMNGCYLX-AATRIKPKSA-N 0 0 172.187 1.057 50 30 ADEARN N#Cc1ccc(-c2ncc[nH]2)cc1 337677 169119948 /nfs/dbraw/zinc/11/99/48/169119948.db2.gz ISJCKCQDMBPKML-UHFFFAOYSA-N 0 0 169.187 1.948 50 30 in-vitro ADEARN N#Cc1ccc(C=O)s1 36047155 169119950 /nfs/dbraw/zinc/11/99/50/169119950.db2.gz PZIFYWVUYHMYOA-UHFFFAOYSA-N 0 0 137.163 1.432 50 30 in-vitro ADEARN N#Cc1ccc(C(=O)c2ncco2)cc1 85651130 169120030 /nfs/dbraw/zinc/12/00/30/169120030.db2.gz IWSOFFYLWJRGKD-UHFFFAOYSA-N 0 0 198.181 1.777 50 30 ADEARN N#Cc1ccc(=O)n2ccccc12 34578541 169120039 /nfs/dbraw/zinc/12/00/39/169120039.db2.gz ODZRQKJKMQMMNY-UHFFFAOYSA-N 0 0 170.171 1.171 50 30 ADEARN N#Cc1ccc(C(F)(F)F)[nH]1 213187742 169120079 /nfs/dbraw/zinc/12/00/79/169120079.db2.gz QBNVZLASKFCXTH-UHFFFAOYSA-N 0 0 160.098 1.905 50 30 ADEARN N#Cc1ccc(C2CC2)nc1 82409210 169120124 /nfs/dbraw/zinc/12/01/24/169120124.db2.gz RNXKTVGIUWBEQV-UHFFFAOYSA-N 0 0 144.177 1.831 50 30 ADEARN N#Cc1ccc(Br)cn1 330869 169120125 /nfs/dbraw/zinc/12/01/25/169120125.db2.gz DMSHUVBQFSNBBL-UHFFFAOYSA-N 0 0 183.008 1.716 50 30 in-vitro ADEARN N#Cc1ccc(C2OCCO2)cc1 2510212 169120156 /nfs/dbraw/zinc/12/01/56/169120156.db2.gz AQXQCWAXQJVTKU-UHFFFAOYSA-N 0 0 175.187 1.604 50 30 in-vitro ADEARN N#Cc1ccc(C(F)(F)F)nn1 75896226 169120161 /nfs/dbraw/zinc/12/01/61/169120161.db2.gz MWVDPHAXQYWTJH-UHFFFAOYSA-N 0 0 173.097 1.367 50 30 in-vitro ADEARN N#Cc1ccc(-n2ccnn2)cc1 33961490 169120220 /nfs/dbraw/zinc/12/02/20/169120220.db2.gz FTMACWNFBQVPQX-UHFFFAOYSA-N 0 0 170.175 1.139 50 30 in-vitro ADEARN N#Cc1ccc(CCO)s1 91366186 169120264 /nfs/dbraw/zinc/12/02/64/169120264.db2.gz SQMLAGVIZKTNSF-UHFFFAOYSA-N 0 0 153.206 1.155 50 30 ADEARN N#Cc1ccc(-n2cccn2)nc1 10037788 169120292 /nfs/dbraw/zinc/12/02/92/169120292.db2.gz JIVJRKSMKHGTLT-UHFFFAOYSA-N 0 0 170.175 1.139 50 30 in-vitro ADEARN N#Cc1ccc(C(F)(F)F)nc1 154407 169120410 /nfs/dbraw/zinc/12/04/10/169120410.db2.gz ZBLULFJVRGVQAW-UHFFFAOYSA-N 0 0 172.109 1.972 50 30 in-vitro ADEARN N#Cc1ccc(-c2c[nH]nc2N)cc1 95495592 169120419 /nfs/dbraw/zinc/12/04/19/169120419.db2.gz ZOAZJOZWKSLYFR-UHFFFAOYSA-N 0 0 184.202 1.531 50 30 in-vitro ADEARN N#Cc1ccc(C(F)(F)F)nc1N 26461729 169120467 /nfs/dbraw/zinc/12/04/67/169120467.db2.gz MFPSSYSUIOLNLO-UHFFFAOYSA-N 0 0 187.124 1.554 50 30 in-vitro ADEARN N#Cc1ccc(C(F)(F)F)cn1 1463603 169120503 /nfs/dbraw/zinc/12/05/03/169120503.db2.gz WDSCJULUXJSJOX-UHFFFAOYSA-N 0 0 172.109 1.972 50 30 ADEARN N#Cc1ccc(Br)cc1N 34027523 169120507 /nfs/dbraw/zinc/12/05/07/169120507.db2.gz PWJBXJQMHYIRKI-UHFFFAOYSA-N 0 0 197.035 1.903 50 30 in-vitro ADEARN N#Cc1ccc(-c2cn[nH]c2)cc1 32002508 169120529 /nfs/dbraw/zinc/12/05/29/169120529.db2.gz PLBUGUJAPLDUKA-UHFFFAOYSA-N 0 0 169.187 1.948 50 30 ADEARN N#Cc1ccc(C2OCCO2)o1 74941848 169120542 /nfs/dbraw/zinc/12/05/42/169120542.db2.gz IMSNMXJHEJEDGJ-UHFFFAOYSA-N 0 0 165.148 1.197 50 30 in-vitro ADEARN N#Cc1ccc(Br)nc1 2559904 169120603 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169120979 /nfs/dbraw/zinc/12/09/79/169120979.db2.gz POESQIHWIIWNJL-UHFFFAOYSA-N 0 0 197.035 1.903 50 30 in-vitro ADEARN N#Cc1ccc(N)cc1[N+](=O)[O-] 9371614 169121114 /nfs/dbraw/zinc/12/11/14/169121114.db2.gz VJEWYKBLQBJAME-UHFFFAOYSA-N 0 0 163.136 1.049 50 30 ADEARN N#Cc1ccc(N2CCCC2)cn1 12370480 169121127 /nfs/dbraw/zinc/12/11/27/169121127.db2.gz WBEGYGZFOINKIL-UHFFFAOYSA-N 0 0 173.219 1.553 50 30 in-vitro ADEARN N#Cc1ccc(F)s1 62701937 169121152 /nfs/dbraw/zinc/12/11/52/169121152.db2.gz FJVHOYMXDVKVCS-UHFFFAOYSA-N 0 0 127.143 1.759 50 30 in-vitro ADEARN N#Cc1ccc(Cl)nn1 21299079 169121225 /nfs/dbraw/zinc/12/12/25/169121225.db2.gz YMUOLGNUZURDEW-UHFFFAOYSA-N 0 0 139.545 1.002 50 30 in-vitro ADEARN N#Cc1ccc(F)c(C#N)c1 2383017 169121232 /nfs/dbraw/zinc/12/12/32/169121232.db2.gz FVEDLRVIWHFCBB-UHFFFAOYSA-N 0 0 146.124 1.569 50 30 ADEARN N#Cc1ccc(Cl)nc1 166496 169121256 /nfs/dbraw/zinc/12/12/56/169121256.db2.gz ORIQLMBUPMABDV-UHFFFAOYSA-N 0 0 138.557 1.607 50 30 in-vitro ADEARN N#Cc1ccc(F)c2c1C(=O)CC2 104515260 169121261 /nfs/dbraw/zinc/12/12/61/169121261.db2.gz TVDXISWSCDPWMZ-UHFFFAOYSA-N 0 0 175.162 1.826 50 30 ADEARN N#Cc1ccc(N)cc1C#N 389586 169121293 /nfs/dbraw/zinc/12/12/93/169121293.db2.gz RRCAJFYQXKPXOJ-UHFFFAOYSA-N 0 0 143.149 1.012 50 30 in-vitro ADEARN N#Cc1ccc(F)c([N+](=O)[O-])c1 2382636 169121301 /nfs/dbraw/zinc/12/13/01/169121301.db2.gz LKOWKPGBAZVHOF-UHFFFAOYSA-N 0 0 166.111 1.606 50 30 in-vitro ADEARN N#Cc1ccc(Cl)cn1 2510866 169121311 /nfs/dbraw/zinc/12/13/11/169121311.db2.gz WTHODOKFSYPTKA-UHFFFAOYSA-N 0 0 138.557 1.607 50 30 in-vitro ADEARN N#Cc1ccc(N2CCOC2=O)cc1 480282 169121340 /nfs/dbraw/zinc/12/13/40/169121340.db2.gz NOGQVHPYVQQIIJ-UHFFFAOYSA-N 0 0 188.186 1.515 50 30 in-vitro ADEARN N#Cc1ccc(N2CCCC2)nc1F 39961342 169121343 /nfs/dbraw/zinc/12/13/43/169121343.db2.gz JBPGNRHVOLTXAJ-UHFFFAOYSA-N 0 0 191.209 1.693 50 30 in-vitro ADEARN N#Cc1ccc(Cl)cc1N 395567 169121367 /nfs/dbraw/zinc/12/13/67/169121367.db2.gz UZHALXIAWJOLLR-UHFFFAOYSA-N 0 0 152.584 1.794 50 30 ADEARN N#Cc1ccc(Cn2ccnc2)cc1 1019761 169121384 /nfs/dbraw/zinc/12/13/84/169121384.db2.gz LUSFCTSUDCCYLQ-UHFFFAOYSA-N 0 0 183.214 1.803 50 30 in-vivo ADEARN N#Cc1ccc(N2CCNC2=O)cc1 8729976 169121426 /nfs/dbraw/zinc/12/14/26/169121426.db2.gz IPGJCVAKBVQPGF-UHFFFAOYSA-N 0 0 187.202 1.088 50 30 in-vitro ADEARN N#Cc1ccc(NC(N)=S)cc1 156319 169121477 /nfs/dbraw/zinc/12/14/77/169121477.db2.gz LFMJROANUIRGBS-UHFFFAOYSA-N 0 0 177.232 1.214 50 30 in-vitro ADEARN N#Cc1ccc(N2CCCC2=O)cc1 4218496 169121492 /nfs/dbraw/zinc/12/14/92/169121492.db2.gz RDKSGTMGEPJKLW-UHFFFAOYSA-N 0 0 186.214 1.685 50 30 in-vitro ADEARN N#Cc1ccc(Cl)c(N)c1 2566106 169121505 /nfs/dbraw/zinc/12/15/05/169121505.db2.gz KRBRYJLBILJHAS-UHFFFAOYSA-N 0 0 152.584 1.794 50 30 ADEARN N#Cc1ccc(Cl)c(N)n1 263623525 169121577 /nfs/dbraw/zinc/12/15/77/169121577.db2.gz IFVFAUHRZHNHSU-UHFFFAOYSA-N 0 0 153.572 1.189 50 30 ADEARN N#Cc1ccc(CO)c(F)c1 34582528 169121586 /nfs/dbraw/zinc/12/15/86/169121586.db2.gz YGAURRAHPYQHDC-UHFFFAOYSA-N 0 0 151.140 1.190 50 30 in-vitro ADEARN N#Cc1ccc(N)cc1Br 343341 169121600 /nfs/dbraw/zinc/12/16/00/169121600.db2.gz OSYGPHDNNWRFJO-UHFFFAOYSA-N 0 0 197.035 1.903 50 30 in-vitro ADEARN N#Cc1ccc(F)c(C=O)c1 2541531 169121610 /nfs/dbraw/zinc/12/16/10/169121610.db2.gz QVBHRCAJZGMNFX-UHFFFAOYSA-N 0 0 149.124 1.510 50 30 in-vitro ADEARN N#Cc1ccc(N)cc1 152697 169121625 /nfs/dbraw/zinc/12/16/25/169121625.db2.gz YBAZINRZQSAIAY-UHFFFAOYSA-N 0 0 118.139 1.140 50 30 in-vitro ADEARN N#Cc1ccc(F)c(F)c1N 82164582 169121627 /nfs/dbraw/zinc/12/16/27/169121627.db2.gz JWKVPHWFIGYGRI-UHFFFAOYSA-N 0 0 154.119 1.419 50 30 in-vitro ADEARN N#Cc1ccc(Cl)o1 75522757 169121658 /nfs/dbraw/zinc/12/16/58/169121658.db2.gz ZQXMLPGTNIYTRW-UHFFFAOYSA-N 0 0 127.530 1.805 50 30 in-vitro ADEARN N#Cc1ccc(NC2CC2)c(N)c1 35674297 169121676 /nfs/dbraw/zinc/12/16/76/169121676.db2.gz DZNLWLXUPNNEPH-UHFFFAOYSA-N 0 0 173.219 1.715 50 30 in-vitro ADEARN N#Cc1ccc(F)nc1 19616136 169121688 /nfs/dbraw/zinc/12/16/88/169121688.db2.gz VRLVOMUVHHHJHB-UHFFFAOYSA-N 0 0 122.102 1.092 50 30 in-vitro ADEARN N#Cc1ccc(N)c(Cl)c1 157168 169121690 /nfs/dbraw/zinc/12/16/90/169121690.db2.gz OREVCMGFYSUYPX-UHFFFAOYSA-N 0 0 152.584 1.794 50 30 in-vitro ADEARN N#Cc1ccc(F)c(C=O)c1F 39074387 169121700 /nfs/dbraw/zinc/12/17/00/169121700.db2.gz SONFDGCKTXJMSD-UHFFFAOYSA-N 0 0 167.114 1.649 50 30 ADEARN N#Cc1ccc(NCCCO)cc1 34652388 169121702 /nfs/dbraw/zinc/12/17/02/169121702.db2.gz HRPASSWJHQAQCT-UHFFFAOYSA-N 0 0 176.219 1.353 50 30 ADEARN N#Cc1ccc(Cl)c2ccnn12 66351410 169121710 /nfs/dbraw/zinc/12/17/10/169121710.db2.gz SQZASGKAUZUWMD-UHFFFAOYSA-N 0 0 177.594 1.859 50 30 in-vitro ADEARN N#Cc1ccc(CO)cc1F 12336554 169121712 /nfs/dbraw/zinc/12/17/12/169121712.db2.gz WLQHJQUGYACADR-UHFFFAOYSA-N 0 0 151.140 1.190 50 30 in-vitro ADEARN N#Cc1ccc(N)c(C#N)c1 2562574 169121719 /nfs/dbraw/zinc/12/17/19/169121719.db2.gz IPMNLGOBXWTQRV-UHFFFAOYSA-N 0 0 143.149 1.012 50 30 in-vitro ADEARN N#Cc1ccc(N)nc1Cl 98090962 169121723 /nfs/dbraw/zinc/12/17/23/169121723.db2.gz DQTBPANHSUIJIF-UHFFFAOYSA-N 0 0 153.572 1.189 50 30 ADEARN N#Cc1ccc(Cn2cccn2)cc1 7719329 169121732 /nfs/dbraw/zinc/12/17/32/169121732.db2.gz FPZADNOIMZEBTC-UHFFFAOYSA-N 0 0 183.214 1.803 50 30 in-vitro ADEARN N#Cc1ccc(N)c(F)c1 2516094 169121748 /nfs/dbraw/zinc/12/17/48/169121748.db2.gz RLMBRRQWBTWGMB-UHFFFAOYSA-N 0 0 136.129 1.280 50 30 in-vitro ADEARN N#Cc1ccc(F)cc1C#N 388693 169121775 /nfs/dbraw/zinc/12/17/75/169121775.db2.gz QQEKYCCJLSRLEC-UHFFFAOYSA-N 0 0 146.124 1.569 50 30 in-vitro ADEARN N#Cc1ccc(F)cc1CO 16159656 169121793 /nfs/dbraw/zinc/12/17/93/169121793.db2.gz NJSSPVGHLXWQFD-UHFFFAOYSA-N 0 0 151.140 1.190 50 30 in-vitro ADEARN N#Cc1ccc(N2CCCC2)nc1 19804360 169121830 /nfs/dbraw/zinc/12/18/30/169121830.db2.gz WFAQYYDUKHLUBV-UHFFFAOYSA-N 0 0 173.219 1.553 50 30 in-vitro ADEARN N#Cc1ccc(Cn2cc(N)cn2)cc1 19810568 169121849 /nfs/dbraw/zinc/12/18/49/169121849.db2.gz VKSUJZUFXCILKH-UHFFFAOYSA-N 0 0 198.229 1.385 50 30 in-vitro ADEARN N#Cc1ccc(F)cn1 12359109 169121862 /nfs/dbraw/zinc/12/18/62/169121862.db2.gz BHXHRMVSUUPOLX-UHFFFAOYSA-N 0 0 122.102 1.092 50 30 in-vitro ADEARN N#Cc1ccc(F)cc1[N+](=O)[O-] 161232 169121887 /nfs/dbraw/zinc/12/18/87/169121887.db2.gz MNEAKKQYFSYZEU-UHFFFAOYSA-N 0 0 166.111 1.606 50 30 in-vitro ADEARN N#Cc1ccc(F)nc1F 71624121 169121898 /nfs/dbraw/zinc/12/18/98/169121898.db2.gz BAMJLRZKCSLZHA-UHFFFAOYSA-N 0 0 140.092 1.231 50 30 ADEARN N#Cc1ccc(F)c(N)c1 14989290 169121927 /nfs/dbraw/zinc/12/19/27/169121927.db2.gz BHMZMZOMQYFFQL-UHFFFAOYSA-N 0 0 136.129 1.280 50 30 in-vitro ADEARN N#Cc1ccc(N)c(F)c1Cl 37597629 169121944 /nfs/dbraw/zinc/12/19/44/169121944.db2.gz XSTLYVVLZCCQOC-UHFFFAOYSA-N 0 0 170.574 1.933 50 30 in-vitro ADEARN N#Cc1ccc(CNC2COC2)cc1 82488114 169121953 /nfs/dbraw/zinc/12/19/53/169121953.db2.gz KIIJJRRBQJJGHI-UHFFFAOYSA-N 0 0 188.230 1.047 50 30 ADEARN N#Cc1ccc(N)c(Br)n1 8730193 169121989 /nfs/dbraw/zinc/12/19/89/169121989.db2.gz JSBOFKIYFOMPIY-UHFFFAOYSA-N 0 0 198.023 1.298 50 30 ADEARN N#Cc1ccc(F)cc1N 16159342 169122012 /nfs/dbraw/zinc/12/20/12/169122012.db2.gz CBXKVIFVKCNVGJ-UHFFFAOYSA-N 0 0 136.129 1.280 50 30 in-vitro ADEARN N#Cc1ccc(F)c2c[nH]nc12 90563298 169122030 /nfs/dbraw/zinc/12/20/30/169122030.db2.gz CALJWEONZADKAL-UHFFFAOYSA-N 0 0 161.139 1.574 50 30 in-vitro ADEARN N#Cc1ccc(Cn2cncn2)cc1 5177719 169122076 /nfs/dbraw/zinc/12/20/76/169122076.db2.gz HQLYWHSJALKYOV-UHFFFAOYSA-N 0 0 184.202 1.198 50 30 in-vitro ADEARN N#Cc1ccc(F)c(N)c1F 75926353 169122080 /nfs/dbraw/zinc/12/20/80/169122080.db2.gz VMQYTWJHVLONIU-UHFFFAOYSA-N 0 0 154.119 1.419 50 30 in-vitro ADEARN N#Cc1ccc(F)cc1C=O 66325508 169122084 /nfs/dbraw/zinc/12/20/84/169122084.db2.gz AEQJKMYNEQTXMS-UHFFFAOYSA-N 0 0 149.124 1.510 50 30 in-vitro ADEARN N#Cc1ccc(CO)c(Cl)c1 95942582 169122113 /nfs/dbraw/zinc/12/21/13/169122113.db2.gz ZECBKYXCUGIQJV-UHFFFAOYSA-N 0 0 167.595 1.704 50 30 in-vitro ADEARN N#Cc1ccc(Cn2cnnc2)cc1 21985211 169122129 /nfs/dbraw/zinc/12/21/29/169122129.db2.gz BCSZNBYWPPFADT-UHFFFAOYSA-N 0 0 184.202 1.198 50 30 in-vitro ADEARN N#Cc1ccc(F)c([N+](=O)[O-])c1F 91252294 169122141 /nfs/dbraw/zinc/12/21/41/169122141.db2.gz HESWWHRCQMLPFT-UHFFFAOYSA-N 0 0 184.101 1.745 50 30 in-vitro ADEARN N#Cc1ccc(CO)cc1 403449 169122152 /nfs/dbraw/zinc/12/21/52/169122152.db2.gz XAASLEJRGFPHEV-UHFFFAOYSA-N 0 0 133.150 1.051 50 30 in-vitro ADEARN N#Cc1ccc(NC2CCC2)nc1 52211478 169122155 /nfs/dbraw/zinc/12/21/55/169122155.db2.gz YCWAKPQGAPNYRJ-UHFFFAOYSA-N 0 0 173.219 1.918 50 30 ADEARN N#Cc1ccc(NCCF)cn1 306748110 169122162 /nfs/dbraw/zinc/12/21/62/169122162.db2.gz GKHMJIXUAAIKTO-UHFFFAOYSA-N 0 0 165.171 1.335 50 30 ADEARN N#Cc1ccc(F)cc1 164613 169122183 /nfs/dbraw/zinc/12/21/83/169122183.db2.gz AEKVBBNGWBBYLL-UHFFFAOYSA-N 0 0 121.114 1.697 50 30 in-vitro ADEARN N#Cc1ccc(N2CCC2)nc1 32899474 169122192 /nfs/dbraw/zinc/12/21/92/169122192.db2.gz NDFNUDGGONXILZ-UHFFFAOYSA-N 0 0 159.192 1.163 50 30 ADEARN N#Cc1ccc(NC(N)=O)cc1 10021442 169122224 /nfs/dbraw/zinc/12/22/24/169122224.db2.gz YLFRZTMXDWOXIO-UHFFFAOYSA-N 0 0 161.164 1.049 50 30 in-vitro ADEARN N#Cc1ccc(CS)cc1 58240174 169122295 /nfs/dbraw/zinc/12/22/95/169122295.db2.gz NZKAHCXIOQIGCS-UHFFFAOYSA-N 0 0 149.218 1.988 50 30 in-vitro ADEARN N#Cc1ccc(F)cc1F 159425 169122300 /nfs/dbraw/zinc/12/23/00/169122300.db2.gz LJFDXXUKKMEQKE-UHFFFAOYSA-N 0 0 139.104 1.836 50 30 ADEARN N#Cc1ccc(NC2CC2)nc1 19472012 169122332 /nfs/dbraw/zinc/12/23/32/169122332.db2.gz YBKQBGMMIQLQDM-UHFFFAOYSA-N 0 0 159.192 1.528 50 30 ADEARN N#Cc1ccc(F)c(CO)c1 36949559 169122348 /nfs/dbraw/zinc/12/23/48/169122348.db2.gz XNUXONXEQMBVLJ-UHFFFAOYSA-N 0 0 151.140 1.190 50 30 in-vitro ADEARN N#Cc1ccc(F)c(F)c1F 389524 169122358 /nfs/dbraw/zinc/12/23/58/169122358.db2.gz KTPHYLJFAZNALV-UHFFFAOYSA-N 0 0 157.094 1.976 50 30 in-vitro ADEARN N#Cc1ccc(NC(=O)C2CC2)cc1 512446 169122364 /nfs/dbraw/zinc/12/23/64/169122364.db2.gz FEQBTHABJHQQQI-UHFFFAOYSA-N 0 0 186.214 1.907 50 30 ADEARN N#Cc1ccc(F)c(F)c1C=O 75926986 169122376 /nfs/dbraw/zinc/12/23/76/169122376.db2.gz YZWKCBGMGUGKEW-UHFFFAOYSA-N 0 0 167.114 1.649 50 30 ADEARN N#Cc1ccc(N)c([N+](=O)[O-])c1 4272115 169122388 /nfs/dbraw/zinc/12/23/88/169122388.db2.gz JAHADAZIDZMHOP-UHFFFAOYSA-N 0 0 163.136 1.049 50 30 in-vitro ADEARN N#Cc1ccc(N)s1 34310823 169122395 /nfs/dbraw/zinc/12/23/95/169122395.db2.gz GISCGLDZXOXKBZ-UHFFFAOYSA-N 0 0 124.168 1.202 50 30 in-vitro ADEARN N#Cc1ccc(N)cc1Cl 155248 169122412 /nfs/dbraw/zinc/12/24/12/169122412.db2.gz ZFBKYGFPUCUYIF-UHFFFAOYSA-N 0 0 152.584 1.794 50 30 ADEARN N#Cc1ccc(Cl)nc1N 59841096 169122414 /nfs/dbraw/zinc/12/24/14/169122414.db2.gz DRPHIMYWMOWYFI-UHFFFAOYSA-N 0 0 153.572 1.189 50 30 in-vitro ADEARN N#Cc1ccc(NN)c(Cl)c1 165088 169122708 /nfs/dbraw/zinc/12/27/08/169122708.db2.gz SJFYEHDTFWHIBF-UHFFFAOYSA-N 0 0 167.599 1.497 50 30 ADEARN N#Cc1ccc(NN)c(F)c1F 40448992 169122713 /nfs/dbraw/zinc/12/27/13/169122713.db2.gz WFWZNVNPDQLDIT-UHFFFAOYSA-N 0 0 169.134 1.122 50 30 ADEARN N#Cc1ccc(NN)cc1Cl 61845501 169122868 /nfs/dbraw/zinc/12/28/68/169122868.db2.gz NRWOMMXRCHVLFK-UHFFFAOYSA-N 0 0 167.599 1.497 50 30 in-vitro ADEARN N#Cc1ccc(O)cc1 388759 169123015 /nfs/dbraw/zinc/12/30/15/169123015.db2.gz CVNOWLNNPYYEOH-UHFFFAOYSA-N 0 0 119.123 1.264 50 30 in-vivo ADEARN N#Cc1ccc2c(N)noc2c1 40448352 169123274 /nfs/dbraw/zinc/12/32/74/169123274.db2.gz OCJIURFDSUKEMM-UHFFFAOYSA-N 0 0 159.148 1.282 50 30 in-vitro ADEARN N#Cc1ccc2c(c1)CCC[C@@H]2O 91366431 169123297 /nfs/dbraw/zinc/12/32/97/169123297.db2.gz UAUIRUBQCCNAHN-NSHDSACASA-N 0 0 173.215 1.928 50 30 ADEARN N#Cc1ccc2c(c1)CCC(=O)N2 34514965 169123301 /nfs/dbraw/zinc/12/33/01/169123301.db2.gz JLJAWZROXAVJMK-UHFFFAOYSA-N 0 0 172.187 1.443 50 30 in-vitro ADEARN N#Cc1ccc2c(c1)C(=O)CO2 39136474 169123313 /nfs/dbraw/zinc/12/33/13/169123313.db2.gz FNZPUJQGNXXSME-UHFFFAOYSA-N 0 0 159.144 1.133 50 30 ADEARN N#Cc1ccc2c(c1)CC(=O)N2 2577870 169123320 /nfs/dbraw/zinc/12/33/20/169123320.db2.gz NZOSLRYUVHMXTQ-UHFFFAOYSA-N 0 0 158.160 1.053 50 30 in-vitro ADEARN N#Cc1ccc2c(c1)CC[C@H]2O 34307978 169123333 /nfs/dbraw/zinc/12/33/33/169123333.db2.gz XWJWSNVCZKWXST-SNVBAGLBSA-N 0 0 159.188 1.538 50 30 ADEARN N#Cc1ccc2c(c1)C(=O)CC2 2391869 169123338 /nfs/dbraw/zinc/12/33/38/169123338.db2.gz UJBIKXKXAWDYIB-UHFFFAOYSA-N 0 0 157.172 1.687 50 30 in-vitro ADEARN N#Cc1ccc2c(c1)C(=O)CCO2 34475806 169123349 /nfs/dbraw/zinc/12/33/49/169123349.db2.gz FVBMSIFHHAWXLT-UHFFFAOYSA-N 0 0 173.171 1.523 50 30 ADEARN N#Cc1ccc2c(c1)CC[NH2+]C2 35571313 169123352 /nfs/dbraw/zinc/12/33/52/169123352.db2.gz RKWNQODBLXZUES-UHFFFAOYSA-N 0 0 158.204 1.204 50 30 in-vitro ADEARN N#Cc1ccc2c(c1)C=CS2(=O)=O 75772025 169123372 /nfs/dbraw/zinc/12/33/72/169123372.db2.gz YXJNIKPFEFOXKV-UHFFFAOYSA-N 0 0 191.211 1.316 50 30 in-vitro ADEARN N#Cc1ccc2c(c1)CCCN2 36182133 169123380 /nfs/dbraw/zinc/12/33/80/169123380.db2.gz YPCHNZDCUARXNN-UHFFFAOYSA-N 0 0 158.204 1.916 50 30 in-vitro ADEARN N#Cc1ccc2c(c1)C(=O)OC2 2586018 169123393 /nfs/dbraw/zinc/12/33/93/169123393.db2.gz SHFPTPKYWROKQJ-UHFFFAOYSA-N 0 0 159.144 1.229 50 30 in-vitro ADEARN N#Cc1ccc2c(c1)C[NH2+]CC2 12647762 169123403 /nfs/dbraw/zinc/12/34/03/169123403.db2.gz LJFNUFCUPDECPC-UHFFFAOYSA-N 0 0 158.204 1.204 50 30 in-vitro ADEARN N#Cc1ccc2c(c1)C[NH2+]C2 44068853 169123442 /nfs/dbraw/zinc/12/34/42/169123442.db2.gz NHIKDNWKXUBYHV-UHFFFAOYSA-N 0 0 144.177 1.161 50 30 in-vitro ADEARN N#Cc1ccc2c(c1)CCO2 4253977 169123481 /nfs/dbraw/zinc/12/34/81/169123481.db2.gz QHTVULDSSWHXKV-UHFFFAOYSA-N 0 0 145.161 1.493 50 30 in-vitro ADEARN N#Cc1ccc2c(N)ccnc2c1 49582022 169123483 /nfs/dbraw/zinc/12/34/83/169123483.db2.gz ULOMPSGOQQSFAN-UHFFFAOYSA-N 0 0 169.187 1.689 50 30 ADEARN N#Cc1ccc2c(c1)CCC2=O 1757059 169123487 /nfs/dbraw/zinc/12/34/87/169123487.db2.gz CAJDYMAFIOUARK-UHFFFAOYSA-N 0 0 157.172 1.687 50 30 in-vitro ADEARN N#Cc1ccc2c(O)cccc2n1 88189769 169123494 /nfs/dbraw/zinc/12/34/94/169123494.db2.gz PBXWFTPUPUVGHW-UHFFFAOYSA-N 0 0 170.171 1.812 50 30 ADEARN N#Cc1ccc2c(c1)CCC[C@H]2O 90567709 169123503 /nfs/dbraw/zinc/12/35/03/169123503.db2.gz UAUIRUBQCCNAHN-LLVKDONJSA-N 0 0 173.215 1.928 50 30 ADEARN N#Cc1ccc2c(c1)CCN2 26894093 169123507 /nfs/dbraw/zinc/12/35/07/169123507.db2.gz KBNWGVBBEPQFIZ-UHFFFAOYSA-N 0 0 144.177 1.526 50 30 in-vitro ADEARN N#Cc1ccc2c(c1)CC[C@@H]2O 34307977 169123512 /nfs/dbraw/zinc/12/35/12/169123512.db2.gz XWJWSNVCZKWXST-JTQLQIEISA-N 0 0 159.188 1.538 50 30 ADEARN N#Cc1ccc2c(N)n[nH]c2c1 39133855 169123516 /nfs/dbraw/zinc/12/35/16/169123516.db2.gz ZTOXODDIVDMDIE-UHFFFAOYSA-N 0 0 158.164 1.017 50 30 in-vitro ADEARN N#Cc1cccc(F)c1F 409196 169123741 /nfs/dbraw/zinc/12/37/41/169123741.db2.gz GKPHNZYMLJPYJJ-UHFFFAOYSA-N 0 0 139.104 1.836 50 30 in-vitro ADEARN N#Cc1cccc([C@@H]([NH3+])CC(=O)[O-])c1 2526871 169123769 /nfs/dbraw/zinc/12/37/69/169123769.db2.gz RRUDIPCLABXNDE-VIFPVBQESA-N 0 0 190.202 1.033 50 30 in-vitro ADEARN N#Cc1cccc(C=O)c1 165270 169123780 /nfs/dbraw/zinc/12/37/80/169123780.db2.gz HGZJJKZPPMFIBU-UHFFFAOYSA-N 0 0 131.134 1.371 50 30 in-vitro ADEARN N#Cc1cccc(CS)c1 58240171 169123891 /nfs/dbraw/zinc/12/38/91/169123891.db2.gz JLVKKIGPBPSOPN-UHFFFAOYSA-N 0 0 149.218 1.988 50 30 ADEARN N#Cc1cccc(OC[C@@H]2CO2)c1 19264984 169123893 /nfs/dbraw/zinc/12/38/93/169123893.db2.gz FUOQXXYHUOKXCY-SNVBAGLBSA-N 0 0 175.187 1.336 50 30 ADEARN N#Cc1cccc(CO)c1 2379536 169123904 /nfs/dbraw/zinc/12/39/04/169123904.db2.gz PCOFIIVWHXIDGT-UHFFFAOYSA-N 0 0 133.150 1.051 50 30 in-vitro ADEARN N#Cc1cccc([C@H]([NH3+])CC(=O)[O-])c1 2597551 169123990 /nfs/dbraw/zinc/12/39/90/169123990.db2.gz RRUDIPCLABXNDE-SECBINFHSA-N 0 0 190.202 1.033 50 30 in-vitro ADEARN N#Cc1cccc([C@H](N)C#N)c1 22221407 169123994 /nfs/dbraw/zinc/12/39/94/169123994.db2.gz WXJVVUUVJNWYJU-SECBINFHSA-N 0 0 157.176 1.082 50 30 ADEARN N#Cc1cccc(C=O)c1[N+](=O)[O-] 98213429 169124004 /nfs/dbraw/zinc/12/40/04/169124004.db2.gz HUGYRUWVKNAJOH-UHFFFAOYSA-N 0 0 176.131 1.279 50 30 ADEARN N#Cc1cccc(F)c1N 16159792 169124012 /nfs/dbraw/zinc/12/40/12/169124012.db2.gz UNISSOLHERSZOW-UHFFFAOYSA-N 0 0 136.129 1.280 50 30 in-vitro ADEARN N#Cc1cccc(F)c1[N+](=O)[O-] 16158460 169124075 /nfs/dbraw/zinc/12/40/75/169124075.db2.gz QKPJBJJXAQKHSR-UHFFFAOYSA-N 0 0 166.111 1.606 50 30 in-vitro ADEARN N#Cc1cccc(F)n1 12359444 169124080 /nfs/dbraw/zinc/12/40/80/169124080.db2.gz NVOLTPVZQXTZCW-UHFFFAOYSA-N 0 0 122.102 1.092 50 30 in-vitro ADEARN N#Cc1cccc(Br)n1 14628891 169124089 /nfs/dbraw/zinc/12/40/89/169124089.db2.gz HNEBPTAKURBYRM-UHFFFAOYSA-N 0 0 183.008 1.716 50 30 in-vitro ADEARN N#Cc1cccc(C(=O)c2ncco2)c1 85651128 169124115 /nfs/dbraw/zinc/12/41/15/169124115.db2.gz BSLKKDUMCRMAIB-UHFFFAOYSA-N 0 0 198.181 1.777 50 30 ADEARN N#Cc1cccc(-n2cncn2)c1 68590126 169124184 /nfs/dbraw/zinc/12/41/84/169124184.db2.gz ARARITHHDLOSQH-UHFFFAOYSA-N 0 0 170.175 1.139 50 30 in-vitro ADEARN N#Cc1cccc(OC2CCC2)n1 81621768 169124210 /nfs/dbraw/zinc/12/42/10/169124210.db2.gz PDZKSTFLIKFGJJ-UHFFFAOYSA-N 0 0 174.203 1.885 50 30 ADEARN N#Cc1cccc(F)c1C#N 2510195 169124220 /nfs/dbraw/zinc/12/42/20/169124220.db2.gz SAPTYURANIHAPE-UHFFFAOYSA-N 0 0 146.124 1.569 50 30 in-vitro ADEARN N#Cc1cccc([N+](=O)[O-])c1C#N 281554 169124222 /nfs/dbraw/zinc/12/42/22/169124222.db2.gz UZJZIZFCQFZDHP-UHFFFAOYSA-N 0 0 173.131 1.338 50 30 in-vitro ADEARN N#Cc1cccc([C@@H](N)C#N)c1 22221405 169124240 /nfs/dbraw/zinc/12/42/40/169124240.db2.gz WXJVVUUVJNWYJU-VIFPVBQESA-N 0 0 157.176 1.082 50 30 ADEARN N#Cc1cccc(O)c1 388758 169124270 /nfs/dbraw/zinc/12/42/70/169124270.db2.gz SGHBRHKBCLLVCI-UHFFFAOYSA-N 0 0 119.123 1.264 50 30 in-vitro ADEARN N#Cc1cccc(C#N)c1C=O 38864800 169124276 /nfs/dbraw/zinc/12/42/76/169124276.db2.gz UYKUDVMGMZDHMR-UHFFFAOYSA-N 0 0 156.144 1.242 50 30 in-vitro ADEARN N#Cc1cccc(NC(=O)C2CC2)c1 512444 169124330 /nfs/dbraw/zinc/12/43/30/169124330.db2.gz BCHFMLACFKFMDN-UHFFFAOYSA-N 0 0 186.214 1.907 50 30 in-vitro ADEARN N#Cc1cccc(Cl)c1N 2580749 169124356 /nfs/dbraw/zinc/12/43/56/169124356.db2.gz FAHVRFGAGJMXHW-UHFFFAOYSA-N 0 0 152.584 1.794 50 30 in-vitro ADEARN N#Cc1cccc(N)c1Cl 91365373 169124398 /nfs/dbraw/zinc/12/43/98/169124398.db2.gz BVSNZALDJKNFPO-UHFFFAOYSA-N 0 0 152.584 1.794 50 30 ADEARN N#Cc1cccc(CNC2COC2)c1 82488116 169124404 /nfs/dbraw/zinc/12/44/04/169124404.db2.gz YWZVIYYWHRMUPQ-UHFFFAOYSA-N 0 0 188.230 1.047 50 30 ADEARN N#Cc1cccc(CCO)c1 34410525 169124433 /nfs/dbraw/zinc/12/44/33/169124433.db2.gz SDFBOAJVHGKEAO-UHFFFAOYSA-N 0 0 147.177 1.093 50 30 in-vitro ADEARN N#Cc1cccc(N2CCNC2=O)c1 86681082 169124451 /nfs/dbraw/zinc/12/44/51/169124451.db2.gz UXXIHDNWWGDWOT-UHFFFAOYSA-N 0 0 187.202 1.088 50 30 in-vitro ADEARN N#Cc1cccc(OC[C@H]2CO2)c1 19264986 169124461 /nfs/dbraw/zinc/12/44/61/169124461.db2.gz FUOQXXYHUOKXCY-JTQLQIEISA-N 0 0 175.187 1.336 50 30 ADEARN N#Cc1cccc(OC(F)F)n1 47203191 169124470 /nfs/dbraw/zinc/12/44/70/169124470.db2.gz OIEDVSBERKQKMB-UHFFFAOYSA-N 0 0 170.118 1.555 50 30 ADEARN N#Cc1cccc(C#N)c1 388279 169124484 /nfs/dbraw/zinc/12/44/84/169124484.db2.gz LAQPNDIUHRHNCV-UHFFFAOYSA-N 0 0 128.134 1.430 50 30 in-vitro ADEARN N#Cc1cccc(C2OCCO2)c1 38312366 169124506 /nfs/dbraw/zinc/12/45/06/169124506.db2.gz BYKDCLKZFBKIBQ-UHFFFAOYSA-N 0 0 175.187 1.604 50 30 ADEARN N#Cc1cccc(N)c1Br 83428713 169124512 /nfs/dbraw/zinc/12/45/12/169124512.db2.gz LZGRGCJYIIGEQV-UHFFFAOYSA-N 0 0 197.035 1.903 50 30 in-vitro ADEARN N#Cc1cccc([C@@H]2CO2)c1 39192751 169124523 /nfs/dbraw/zinc/12/45/23/169124523.db2.gz CIERCXRPGAPJGE-VIFPVBQESA-N 0 0 145.161 1.630 50 30 in-vitro ADEARN N#Cc1cccc(N2CCOC2=O)c1 2171554 169124525 /nfs/dbraw/zinc/12/45/25/169124525.db2.gz OXIRRKMUBOFATG-UHFFFAOYSA-N 0 0 188.186 1.515 50 30 in-vitro ADEARN N#Cc1cccc(OCC2CC2)n1 67802486 169124529 /nfs/dbraw/zinc/12/45/29/169124529.db2.gz OQSAPHYIPMOYKU-UHFFFAOYSA-N 0 0 174.203 1.742 50 30 ADEARN N#Cc1cccc(Cn2ccnc2)c1 12525125 169124543 /nfs/dbraw/zinc/12/45/43/169124543.db2.gz BTCQQQUDIZILEJ-UHFFFAOYSA-N 0 0 183.214 1.803 50 30 ADEARN N#Cc1cccc(C(=O)NC2CC2)c1 12900529 169124558 /nfs/dbraw/zinc/12/45/58/169124558.db2.gz NPAVDBHWRYPUMB-UHFFFAOYSA-N 0 0 186.214 1.450 50 30 ADEARN N#Cc1cccc(N)c1F 8700947 169124561 /nfs/dbraw/zinc/12/45/61/169124561.db2.gz BFGCKEHSFRPNRZ-UHFFFAOYSA-N 0 0 136.129 1.280 50 30 in-vitro ADEARN N#Cc1cccc(Cl)n1 6093447 169124585 /nfs/dbraw/zinc/12/45/85/169124585.db2.gz PGZHSVWXFKKCNR-UHFFFAOYSA-N 0 0 138.557 1.607 50 30 in-vitro ADEARN N#Cc1cccc(F)c1CO 97758348 169124623 /nfs/dbraw/zinc/12/46/23/169124623.db2.gz KICPVYAMZBCNJN-UHFFFAOYSA-N 0 0 151.140 1.190 50 30 in-vitro ADEARN N#Cc1cccc(Br)c1N 4054810 169124655 /nfs/dbraw/zinc/12/46/55/169124655.db2.gz RTIWACSVMFUEBF-UHFFFAOYSA-N 0 0 197.035 1.903 50 30 in-vitro ADEARN N#Cc1cccc(F)c1 407069 169124656 /nfs/dbraw/zinc/12/46/56/169124656.db2.gz JZTPKAROPNTQQV-UHFFFAOYSA-N 0 0 121.114 1.697 50 30 in-vitro ADEARN N#Cc1cccc(OCC(F)F)n1 88611719 169124667 /nfs/dbraw/zinc/12/46/67/169124667.db2.gz SSYANEDKQYPCCD-UHFFFAOYSA-N 0 0 184.145 1.597 50 30 ADEARN N#Cc1cccc(N)c1[N+](=O)[O-] 82046553 169124672 /nfs/dbraw/zinc/12/46/72/169124672.db2.gz VVLXEASYKMQILM-UHFFFAOYSA-N 0 0 163.136 1.049 50 30 ADEARN N#Cc1cccc([N+](=O)[O-])c1 164477 169124681 /nfs/dbraw/zinc/12/46/81/169124681.db2.gz RUSAWEHOGCWOPG-UHFFFAOYSA-N 0 0 148.121 1.466 50 30 in-vitro ADEARN N#Cc1cccc(CC=O)c1 82954682 169124710 /nfs/dbraw/zinc/12/47/10/169124710.db2.gz ADLIBSBJYAKITA-UHFFFAOYSA-N 0 0 145.161 1.300 50 30 ADEARN N#Cc1cccc(OCCCO)c1 34652565 169124753 /nfs/dbraw/zinc/12/47/53/169124753.db2.gz QDSIQSCWKHVQIX-UHFFFAOYSA-N 0 0 177.203 1.319 50 30 in-vitro ADEARN N#Cc1cccc(O)c1F 39953635 169124769 /nfs/dbraw/zinc/12/47/69/169124769.db2.gz CVJVSXKZGFQWJK-UHFFFAOYSA-N 0 0 137.113 1.403 50 30 in-vitro ADEARN N#Cc1cccc(N)c1 388409 169124816 /nfs/dbraw/zinc/12/48/16/169124816.db2.gz NJXPYZHXZZCTNI-UHFFFAOYSA-N 0 0 118.139 1.140 50 30 in-vitro ADEARN N#Cc1cccc(N2CCC2=O)c1 216635897 169124817 /nfs/dbraw/zinc/12/48/17/169124817.db2.gz SNHFRYHTLCJECZ-UHFFFAOYSA-N 0 0 172.187 1.295 50 30 ADEARN N#Cc1cccc(Cn2cncn2)c1 12370301 169124821 /nfs/dbraw/zinc/12/48/21/169124821.db2.gz ZYQNZNVPCHZDLT-UHFFFAOYSA-N 0 0 184.202 1.198 50 30 ADEARN N#Cc1cccc(CO)c1F 95917804 169124844 /nfs/dbraw/zinc/12/48/44/169124844.db2.gz HZGKGFUFZFPGSI-UHFFFAOYSA-N 0 0 151.140 1.190 50 30 ADEARN N#Cc1cccc(NC(N)=S)c1 2528128 169125015 /nfs/dbraw/zinc/12/50/15/169125015.db2.gz VNRXRPBDGKIBKS-UHFFFAOYSA-N 0 0 177.232 1.214 50 30 in-vitro ADEARN N#Cc1cccc([C@H]2CO2)c1 39192753 169125038 /nfs/dbraw/zinc/12/50/38/169125038.db2.gz CIERCXRPGAPJGE-SECBINFHSA-N 0 0 145.161 1.630 50 30 in-vitro ADEARN N#Cc1cccc(C(F)(F)F)n1 21985252 169125062 /nfs/dbraw/zinc/12/50/62/169125062.db2.gz LXNGKPOIZPTXDL-UHFFFAOYSA-N 0 0 172.109 1.972 50 30 ADEARN N#Cc1cccc(C=O)c1F 75926977 169125071 /nfs/dbraw/zinc/12/50/71/169125071.db2.gz VMYGFQMBUCLOCJ-UHFFFAOYSA-N 0 0 149.124 1.510 50 30 in-vitro ADEARN N#Cc1cccc(N2CCCC2=O)c1 19518718 169125099 /nfs/dbraw/zinc/12/50/99/169125099.db2.gz WYBNXZKAPWZJRJ-UHFFFAOYSA-N 0 0 186.214 1.685 50 30 in-vitro ADEARN N#Cc1cccc([N+](=O)[O-])c1N 34514087 169125298 /nfs/dbraw/zinc/12/52/98/169125298.db2.gz YWLQSBPRLUBYOR-UHFFFAOYSA-N 0 0 163.136 1.049 50 30 in-vitro ADEARN N#Cc1cccc2n[nH]cc12 14986020 169125322 /nfs/dbraw/zinc/12/53/22/169125322.db2.gz SBVHLMVTWNMOPU-UHFFFAOYSA-N 0 0 143.149 1.435 50 30 in-vitro ADEARN N#Cc1cccc2c(=O)[nH]cnc12 75249575 169125396 /nfs/dbraw/zinc/12/53/96/169125396.db2.gz BUQABABXGUUNKN-UHFFFAOYSA-N 0 0 171.159 1.207 50 30 in-vitro ADEARN N#Cc1ccccc1-n1ccnc1 166387 169125421 /nfs/dbraw/zinc/12/54/21/169125421.db2.gz MNKBJOSIVSQUBI-UHFFFAOYSA-N 0 0 169.187 1.744 50 30 in-vitro ADEARN N#Cc1cccc2c1CCN2 8699784 169125472 /nfs/dbraw/zinc/12/54/72/169125472.db2.gz QRRLRJLHVTVIEF-UHFFFAOYSA-N 0 0 144.177 1.526 50 30 in-vitro ADEARN N#Cc1cccc2[nH]nc(N)c12 82046794 169125485 /nfs/dbraw/zinc/12/54/85/169125485.db2.gz KVXRKRURRSOVSJ-UHFFFAOYSA-N 0 0 158.164 1.017 50 30 in-vitro ADEARN N#Cc1cccc2c1C(=O)CC2 39184723 169125493 /nfs/dbraw/zinc/12/54/93/169125493.db2.gz VBHKVONJPYQVJN-UHFFFAOYSA-N 0 0 157.172 1.687 50 30 in-vitro ADEARN N#Cc1cccc2c1CCCN2 8699728 169125512 /nfs/dbraw/zinc/12/55/12/169125512.db2.gz ZAEOGUPVWLRFEK-UHFFFAOYSA-N 0 0 158.204 1.916 50 30 ADEARN N#Cc1cccc2c[nH]nc12 40448957 169125517 /nfs/dbraw/zinc/12/55/17/169125517.db2.gz QXSXSDGUHOPEDJ-UHFFFAOYSA-N 0 0 143.149 1.435 50 30 in-vitro ADEARN N#Cc1cccc2c1NC(=O)C2 2577880 169125518 /nfs/dbraw/zinc/12/55/18/169125518.db2.gz SYZZMPZKZBRDNH-UHFFFAOYSA-N 0 0 158.160 1.053 50 30 in-vitro ADEARN N#Cc1ccccc1-c1cc[nH]n1 82854325 169125539 /nfs/dbraw/zinc/12/55/39/169125539.db2.gz KRAWAGMBRSAXDJ-UHFFFAOYSA-N 0 0 169.187 1.948 50 30 ADEARN N#Cc1ccccc1 899417 169125555 /nfs/dbraw/zinc/12/55/55/169125555.db2.gz JFDZBHWFFUWGJE-UHFFFAOYSA-N 0 0 103.124 1.558 50 30 in-vitro ADEARN N#Cc1cccc2cc(N)cnc12 39119782 169125579 /nfs/dbraw/zinc/12/55/79/169125579.db2.gz ZSTSAMJBZLEZOA-UHFFFAOYSA-N 0 0 169.187 1.689 50 30 ADEARN N#Cc1cccc2c1OCCO2 4277242 169125613 /nfs/dbraw/zinc/12/56/13/169125613.db2.gz WNNQCWLSQDNACP-UHFFFAOYSA-N 0 0 161.160 1.329 50 30 in-vitro ADEARN N#Cc1cccc2c(=O)cc[nH]c12 34364913 169125624 /nfs/dbraw/zinc/12/56/24/169125624.db2.gz VFERFNFGHIWLEM-UHFFFAOYSA-N 0 0 170.171 1.812 50 30 in-vitro ADEARN N#Cc1cccc2[nH]c(=O)ccc12 238666167 169125642 /nfs/dbraw/zinc/12/56/42/169125642.db2.gz XHYHIQQCVJMEBD-UHFFFAOYSA-N 0 0 170.171 1.812 50 30 ADEARN N#Cc1cccc2c1CCC2=O 3846890 169125671 /nfs/dbraw/zinc/12/56/71/169125671.db2.gz SCTBWJINDJVNDM-UHFFFAOYSA-N 0 0 157.172 1.687 50 30 in-vitro ADEARN N#Cc1cccc2c1NCC2 6756688 169125703 /nfs/dbraw/zinc/12/57/03/169125703.db2.gz YABRSQUYXZGQBW-UHFFFAOYSA-N 0 0 144.177 1.526 50 30 ADEARN N#Cc1ccccc1-n1cccn1 4277301 169125726 /nfs/dbraw/zinc/12/57/26/169125726.db2.gz FMURBLXVPMFBMG-UHFFFAOYSA-N 0 0 169.187 1.744 50 30 in-vitro ADEARN N#Cc1cccc2cc(O)cnc12 199340351 169125751 /nfs/dbraw/zinc/12/57/51/169125751.db2.gz BDIARZILFJGEDH-UHFFFAOYSA-N 0 0 170.171 1.812 50 30 ADEARN N#Cc1cccc2[nH]nc(C=O)c12 14986016 169125760 /nfs/dbraw/zinc/12/57/60/169125760.db2.gz KVSWGCCMZUFBAO-UHFFFAOYSA-N 0 0 171.159 1.247 50 30 in-vitro ADEARN N#Cc1cccc2nc(N)oc12 97757434 169125773 /nfs/dbraw/zinc/12/57/73/169125773.db2.gz GQZINAYLRIPBEQ-UHFFFAOYSA-N 0 0 159.148 1.282 50 30 ADEARN N#Cc1cccc2c(=O)[nH]ccc12 33358957 169125831 /nfs/dbraw/zinc/12/58/31/169125831.db2.gz KQUKHTDJZHDLBP-UHFFFAOYSA-N 0 0 170.171 1.400 50 30 in-vitro ADEARN N#Cc1cccc2c1CC(=O)N2 83269173 169125834 /nfs/dbraw/zinc/12/58/34/169125834.db2.gz YPDAXLREHSXDNR-UHFFFAOYSA-N 0 0 158.160 1.053 50 30 in-vitro ADEARN N#Cc1cccc2[nH]cc(C=O)c12 34200412 169125848 /nfs/dbraw/zinc/12/58/48/169125848.db2.gz UEKTZTWPXLKXBB-UHFFFAOYSA-N 0 0 170.171 1.852 50 30 ADEARN N#Cc1cccc2oc(N)nc12 97757407 169125852 /nfs/dbraw/zinc/12/58/52/169125852.db2.gz IYFPXVIQYSZWGH-UHFFFAOYSA-N 0 0 159.148 1.282 50 30 ADEARN N#Cc1cccc2ncncc12 95627678 169125862 /nfs/dbraw/zinc/12/58/62/169125862.db2.gz OPZNJYOCOUQAQL-UHFFFAOYSA-N 0 0 155.160 1.501 50 30 in-vitro ADEARN N#Cc1cccc2[nH]cnc12 39215012 169125869 /nfs/dbraw/zinc/12/58/69/169125869.db2.gz LJYFETXSAWJLNA-UHFFFAOYSA-N 0 0 143.149 1.435 50 30 in-vitro ADEARN N#Cc1ccccc1-c1ncc[nH]1 13546080 169125876 /nfs/dbraw/zinc/12/58/76/169125876.db2.gz UFUFDOWINMRDGT-UHFFFAOYSA-N 0 0 169.187 1.948 50 30 ADEARN N#Cc1cccc2c(N)n[nH]c12 82046795 169126029 /nfs/dbraw/zinc/12/60/29/169126029.db2.gz YXHCJGVHKGTEFH-UHFFFAOYSA-N 0 0 158.164 1.017 50 30 ADEARN N#Cc1cccc([N+](=O)[O-])c1F 85225034 169126072 /nfs/dbraw/zinc/12/60/72/169126072.db2.gz LHCVWZUYSBZIKE-UHFFFAOYSA-N 0 0 166.111 1.606 50 30 ADEARN N#Cc1cccc2c1NCCC2 34286714 169126105 /nfs/dbraw/zinc/12/61/05/169126105.db2.gz JUJMLCBLUFHZJG-UHFFFAOYSA-N 0 0 158.204 1.916 50 30 ADEARN N#Cc1cccc2c(C=O)c[nH]c12 35635612 169126223 /nfs/dbraw/zinc/12/62/23/169126223.db2.gz WFXZKENGRJYLOG-UHFFFAOYSA-N 0 0 170.171 1.852 50 30 in-vitro ADEARN N#Cc1ccn2ncnc(Cl)c12 66347425 169126338 /nfs/dbraw/zinc/12/63/38/169126338.db2.gz ZCOFQVBGPXFRSE-UHFFFAOYSA-N 0 0 178.582 1.254 50 30 ADEARN N#Cc1cccn1-c1nccs1 1390334 169126372 /nfs/dbraw/zinc/12/63/72/169126372.db2.gz VPAIWWAIPXYULB-UHFFFAOYSA-N 0 0 175.216 1.805 50 30 ADEARN N#Cc1ccnc(Cl)c1[N+](=O)[O-] 75772011 169126384 /nfs/dbraw/zinc/12/63/84/169126384.db2.gz ZLJPCCMBISZPJO-UHFFFAOYSA-N 0 0 183.554 1.515 50 30 ADEARN N#Cc1ccccc1[N+](=O)[O-] 164603 169126414 /nfs/dbraw/zinc/12/64/14/169126414.db2.gz SWBDKCMOLSUXRH-UHFFFAOYSA-N 0 0 148.121 1.466 50 30 in-vitro ADEARN N#Cc1ccnc(OC2CCC2)c1 50520423 169126417 /nfs/dbraw/zinc/12/64/17/169126417.db2.gz YQLVTPWCJRQMNQ-UHFFFAOYSA-N 0 0 174.203 1.885 50 30 in-vitro ADEARN N#Cc1ccnc(NC2CCC2)c1 52211474 169126434 /nfs/dbraw/zinc/12/64/34/169126434.db2.gz DCQFOEROXVJDFE-UHFFFAOYSA-N 0 0 173.219 1.918 50 30 ADEARN N#Cc1ccncc1Br 12359347 169126438 /nfs/dbraw/zinc/12/64/38/169126438.db2.gz VPDIXJCBBUZNPO-UHFFFAOYSA-N 0 0 183.008 1.716 50 30 in-vitro ADEARN N#Cc1ccn(Cc2ccccc2)c1N 12650258 169126461 /nfs/dbraw/zinc/12/64/61/169126461.db2.gz ZUAGKLCYHYSPSK-UHFFFAOYSA-N 0 0 197.241 1.990 50 30 in-vitro ADEARN N#Cc1ccco1 1668241 169126485 /nfs/dbraw/zinc/12/64/85/169126485.db2.gz YXDXXGXWFJCXEB-UHFFFAOYSA-N 0 0 93.085 1.151 50 30 in-vitro ADEARN N#Cc1ccnc(Br)n1 85224509 169126509 /nfs/dbraw/zinc/12/65/09/169126509.db2.gz RZYRDSCFCCTHJV-UHFFFAOYSA-N 0 0 183.996 1.111 50 30 in-vitro ADEARN N#Cc1ccnc(Cl)c1F 88611544 169126511 /nfs/dbraw/zinc/12/65/11/169126511.db2.gz QAOWEVASRZNFBJ-UHFFFAOYSA-N 0 0 156.547 1.746 50 30 in-vitro ADEARN N#Cc1cccnc1OCC(F)F 84358081 169126520 /nfs/dbraw/zinc/12/65/20/169126520.db2.gz UOLLSNJVROMVMN-UHFFFAOYSA-N 0 0 184.145 1.597 50 30 ADEARN N#Cc1ccnc(NC2CC2)c1 19502558 169126546 /nfs/dbraw/zinc/12/65/46/169126546.db2.gz GHJZSYNEMHNSQJ-UHFFFAOYSA-N 0 0 159.192 1.528 50 30 ADEARN N#Cc1ccn2c1CCCC2 24721583 169126552 /nfs/dbraw/zinc/12/65/52/169126552.db2.gz CUTDHMHDGHQIED-UHFFFAOYSA-N 0 0 146.193 1.696 50 30 ADEARN N#Cc1cccnc1-n1cccc1 4054869 169126564 /nfs/dbraw/zinc/12/65/64/169126564.db2.gz BCZSGPZAZWIPTE-UHFFFAOYSA-N 0 0 169.187 1.744 50 30 ADEARN N#Cc1ccnc(N2CCCC2)c1 19230106 169126602 /nfs/dbraw/zinc/12/66/02/169126602.db2.gz POKSKCURNRHWPZ-UHFFFAOYSA-N 0 0 173.219 1.553 50 30 in-vitro ADEARN N#Cc1ccnc(-n2cccn2)c1 12505511 169126629 /nfs/dbraw/zinc/12/66/29/169126629.db2.gz BDHHEXJBVPMLKU-UHFFFAOYSA-N 0 0 170.175 1.139 50 30 ADEARN N#Cc1ccnc2c(O)cccc12 83271400 169126632 /nfs/dbraw/zinc/12/66/32/169126632.db2.gz WAORTNIWGBNZHI-UHFFFAOYSA-N 0 0 170.171 1.812 50 30 ADEARN N#Cc1ccnc(Br)c1 12359368 169126659 /nfs/dbraw/zinc/12/66/59/169126659.db2.gz AWSJFEKOXQBDSL-UHFFFAOYSA-N 0 0 183.008 1.716 50 30 in-vitro ADEARN N#Cc1cccnc1Br 330868 169126677 /nfs/dbraw/zinc/12/66/77/169126677.db2.gz QIPXEPRGYVAQFI-UHFFFAOYSA-N 0 0 183.008 1.716 50 30 in-vitro ADEARN N#Cc1cccn1C(F)F 95496191 169126696 /nfs/dbraw/zinc/12/66/96/169126696.db2.gz AHAODOYDGQCJAQ-UHFFFAOYSA-N 0 0 142.108 1.755 50 30 in-vitro ADEARN N#Cc1ccnc(Cl)c1 154100 169126732 /nfs/dbraw/zinc/12/67/32/169126732.db2.gz QRXBTPFMCTXCRD-UHFFFAOYSA-N 0 0 138.557 1.607 50 30 in-vitro ADEARN N#Cc1ccn2ncc(C=O)c2c1 82400676 169126750 /nfs/dbraw/zinc/12/67/50/169126750.db2.gz AWKQMXSIHPOEGN-UHFFFAOYSA-N 0 0 171.159 1.018 50 30 in-vitro ADEARN N#Cc1ccnc(Cl)n1 1689926 169126835 /nfs/dbraw/zinc/12/68/35/169126835.db2.gz HXVQPZSXXYOZMP-UHFFFAOYSA-N 0 0 139.545 1.002 50 30 in-vitro ADEARN N#Cc1cccnc1F 2384012 169126865 /nfs/dbraw/zinc/12/68/65/169126865.db2.gz USIDQCCXMGJOJM-UHFFFAOYSA-N 0 0 122.102 1.092 50 30 in-vitro ADEARN N#Cc1cccnc1N1CCCC1 19200436 169126880 /nfs/dbraw/zinc/12/68/80/169126880.db2.gz BHRCNCKRRFUYAS-UHFFFAOYSA-N 0 0 173.219 1.553 50 30 in-vitro ADEARN N#Cc1cccnc1-n1ccnc1 19804544 169126902 /nfs/dbraw/zinc/12/69/02/169126902.db2.gz WTCYHIRTEOPQOQ-UHFFFAOYSA-N 0 0 170.175 1.139 50 30 in-vitro ADEARN N#Cc1ccnc2[nH]ccc12 8700498 169126949 /nfs/dbraw/zinc/12/69/49/169126949.db2.gz HAROKQXDLYCEQV-UHFFFAOYSA-N 0 0 143.149 1.435 50 30 in-vitro ADEARN N#Cc1cccnc1C(F)(F)F 16159961 169126951 /nfs/dbraw/zinc/12/69/51/169126951.db2.gz APSXEJUOOOHRGS-UHFFFAOYSA-N 0 0 172.109 1.972 50 30 ADEARN N#Cc1cccnc1NC1CCC1 52211485 169126991 /nfs/dbraw/zinc/12/69/91/169126991.db2.gz UWJAXOPMKUUYFO-UHFFFAOYSA-N 0 0 173.219 1.918 50 30 ADEARN N#Cc1cccn(C2CC2)c1=O 49804716 169126997 /nfs/dbraw/zinc/12/69/97/169126997.db2.gz ABJDCTFTNZTPKU-UHFFFAOYSA-N 0 0 160.176 1.055 50 30 ADEARN N#Cc1cccnc1C1CC1 17940037 169127005 /nfs/dbraw/zinc/12/70/05/169127005.db2.gz BXVQUHAHCVFATN-UHFFFAOYSA-N 0 0 144.177 1.831 50 30 in-vitro ADEARN N#Cc1ccn(-c2ccccc2)n1 14684058 169127026 /nfs/dbraw/zinc/12/70/26/169127026.db2.gz XKXLUPDANJWFIJ-UHFFFAOYSA-N 0 0 169.187 1.744 50 30 ADEARN N#Cc1cccn1C1CC1 67425151 169127032 /nfs/dbraw/zinc/12/70/32/169127032.db2.gz LOJPUCILSACLGK-UHFFFAOYSA-N 0 0 132.166 1.695 50 30 in-vitro ADEARN N#Cc1ccc[nH]c1=S 12504780 169127035 /nfs/dbraw/zinc/12/70/35/169127035.db2.gz VKEKYGNDJZUZTL-UHFFFAOYSA-N 0 0 136.179 1.242 50 30 ADEARN N#Cc1ccncc1Cl 2547813 169127052 /nfs/dbraw/zinc/12/70/52/169127052.db2.gz JLLJPPBGJVCFGG-UHFFFAOYSA-N 0 0 138.557 1.607 50 30 in-vitro ADEARN N#Cc1cc[nH]c(=S)c1 22170385 169127090 /nfs/dbraw/zinc/12/70/90/169127090.db2.gz JJUVMORPLVBMQL-UHFFFAOYSA-N 0 0 136.179 1.242 50 30 in-vitro ADEARN N#Cc1ccnc2cc[nH]c12 44713396 169127148 /nfs/dbraw/zinc/12/71/48/169127148.db2.gz YNULOEBPCADLPJ-UHFFFAOYSA-N 0 0 143.149 1.435 50 30 in-vitro ADEARN N#Cc1cccs1 388338 169127229 /nfs/dbraw/zinc/12/72/29/169127229.db2.gz CUPOOAWTRIURFT-UHFFFAOYSA-N 0 0 109.153 1.620 50 30 ADEARN N#Cc1cccn2ccnc12 70461083 169127311 /nfs/dbraw/zinc/12/73/11/169127311.db2.gz MYTKOOVOBCDRPN-UHFFFAOYSA-N 0 0 143.149 1.206 50 30 in-vitro ADEARN N#Cc1cccnc1-n1cccn1 19804543 169127319 /nfs/dbraw/zinc/12/73/19/169127319.db2.gz TXYIYGOHWGLULK-UHFFFAOYSA-N 0 0 170.175 1.139 50 30 in-vitro ADEARN N#Cc1ccnc(-n2ccnc2)c1 19426418 169127326 /nfs/dbraw/zinc/12/73/26/169127326.db2.gz CMVWKPYQUABASZ-UHFFFAOYSA-N 0 0 170.175 1.139 50 30 in-vitro ADEARN N#Cc1ccnc(C2CC2)c1 67802490 169127345 /nfs/dbraw/zinc/12/73/45/169127345.db2.gz NKYRSYFRCRGILM-UHFFFAOYSA-N 0 0 144.177 1.831 50 30 in-vitro ADEARN N#Cc1cccnc1NC1CC1 19476584 169127365 /nfs/dbraw/zinc/12/73/65/169127365.db2.gz NQVWMXLKPISDFN-UHFFFAOYSA-N 0 0 159.192 1.528 50 30 in-vitro ADEARN N#Cc1cccn1Cc1ccccc1N 1399594 169127372 /nfs/dbraw/zinc/12/73/72/169127372.db2.gz ZTMGGRNZVCPMAZ-UHFFFAOYSA-N 0 0 197.241 1.990 50 30 ADEARN N#Cc1ccn(C(F)F)n1 72338255 169127378 /nfs/dbraw/zinc/12/73/78/169127378.db2.gz VGVJQMZTVIRWQH-UHFFFAOYSA-N 0 0 143.096 1.150 50 30 ADEARN N#Cc1ccncc1F 35635702 169127387 /nfs/dbraw/zinc/12/73/87/169127387.db2.gz RFQHDTRSEWCXJP-UHFFFAOYSA-N 0 0 122.102 1.092 50 30 in-vitro ADEARN N#Cc1ccnc(OC(F)F)c1 47203195 169127392 /nfs/dbraw/zinc/12/73/92/169127392.db2.gz FTAIBGRHEXLHRZ-UHFFFAOYSA-N 0 0 170.118 1.555 50 30 in-vitro ADEARN N#Cc1ccncc1N1CCCC1 84443785 169127402 /nfs/dbraw/zinc/12/74/02/169127402.db2.gz OLDBHWJLWPEJMF-UHFFFAOYSA-N 0 0 173.219 1.553 50 30 in-vitro ADEARN N#Cc1cccnc1OCC1CC1 19870788 169127405 /nfs/dbraw/zinc/12/74/05/169127405.db2.gz TVSZEQWPVRJXIQ-UHFFFAOYSA-N 0 0 174.203 1.742 50 30 ADEARN N#Cc1ccncc1C(F)(F)F 140306981 169127411 /nfs/dbraw/zinc/12/74/11/169127411.db2.gz XDFMPLZEHJZSPJ-UHFFFAOYSA-N 0 0 172.109 1.972 50 30 ADEARN N#Cc1ccnc(Cl)c1N 34448484 169127532 /nfs/dbraw/zinc/12/75/32/169127532.db2.gz DNYPOTYQEONNNZ-UHFFFAOYSA-N 0 0 153.572 1.189 50 30 ADEARN N#Cc1ccn(Cc2ccccc2)n1 95725451 169127610 /nfs/dbraw/zinc/12/76/10/169127610.db2.gz JVLQVIPFAWLBCD-UHFFFAOYSA-N 0 0 183.214 1.803 50 30 in-vitro ADEARN N#Cc1ccnc(C(F)F)c1 91252249 169127646 /nfs/dbraw/zinc/12/76/46/169127646.db2.gz MHIVNBZOWUQBSC-UHFFFAOYSA-N 0 0 154.119 1.891 50 30 ADEARN N#Cc1ccnc(OCC2CC2)c1 19870786 169127674 /nfs/dbraw/zinc/12/76/74/169127674.db2.gz CLWFETDBOQWXTN-UHFFFAOYSA-N 0 0 174.203 1.742 50 30 in-vitro ADEARN N#Cc1cccnc1OC(F)F 47203192 169127685 /nfs/dbraw/zinc/12/76/85/169127685.db2.gz CLXJWFNKTDWPKP-UHFFFAOYSA-N 0 0 170.118 1.555 50 30 in-vitro ADEARN N#Cc1ccnc(C(F)(F)F)c1 40456557 169127688 /nfs/dbraw/zinc/12/76/88/169127688.db2.gz MLFFNKLBERSEPF-UHFFFAOYSA-N 0 0 172.109 1.972 50 30 in-vitro ADEARN N#Cc1ccnc(OCC(F)F)c1 84613376 169127723 /nfs/dbraw/zinc/12/77/23/169127723.db2.gz OQHZRPHVQQIVDZ-UHFFFAOYSA-N 0 0 184.145 1.597 50 30 ADEARN N#Cc1ccnc(F)c1 12359106 169127751 /nfs/dbraw/zinc/12/77/51/169127751.db2.gz DYQMGPSBUBTNJZ-UHFFFAOYSA-N 0 0 122.102 1.092 50 30 in-vitro ADEARN N#Cc1cccnc1Cl 91827 169127755 /nfs/dbraw/zinc/12/77/55/169127755.db2.gz JAUPUQRPBNDMDT-UHFFFAOYSA-N 0 0 138.557 1.607 50 30 in-vitro ADEARN N#Cc1ccn2ccnc2c1 72190674 169127795 /nfs/dbraw/zinc/12/77/95/169127795.db2.gz KIYOXVPZRXLLDR-UHFFFAOYSA-N 0 0 143.149 1.206 50 30 in-vitro ADEARN N#Cc1cnc2ccc(Cl)nn12 95705345 169128138 /nfs/dbraw/zinc/12/81/38/169128138.db2.gz FIXCBXPQEPYTNT-UHFFFAOYSA-N 0 0 178.582 1.254 50 30 ADEARN N#Cc1cnc(Cl)c(N)c1 95762502 169128200 /nfs/dbraw/zinc/12/82/00/169128200.db2.gz FAJCKRPVMJRUJX-UHFFFAOYSA-N 0 0 153.572 1.189 50 30 in-vitro ADEARN N#Cc1cnc2ccc(Cl)cn12 75568081 169128216 /nfs/dbraw/zinc/12/82/16/169128216.db2.gz PZIUWGQZDDJQMW-UHFFFAOYSA-N 0 0 177.594 1.859 50 30 in-vitro ADEARN N#Cc1cnc2cccnc2c1 66054315 169128250 /nfs/dbraw/zinc/12/82/50/169128250.db2.gz HVWXIFKFFMJTJB-UHFFFAOYSA-N 0 0 155.160 1.501 50 30 in-vitro ADEARN N#Cc1cnc(Br)nc1 79057827 169128327 /nfs/dbraw/zinc/12/83/27/169128327.db2.gz VTRPEZYOLUMRTH-UHFFFAOYSA-N 0 0 183.996 1.111 50 30 in-vitro ADEARN N#Cc1cnc2c(c1)CCCC2 4088966 169128331 /nfs/dbraw/zinc/12/83/31/169128331.db2.gz ZXYCBOPLSGUKHV-UHFFFAOYSA-N 0 0 158.204 1.832 50 30 ADEARN N#Cc1cnc(Cl)c(CO)c1 238715287 169128358 /nfs/dbraw/zinc/12/83/58/169128358.db2.gz VJSSQLIIMNMTJP-UHFFFAOYSA-N 0 0 168.583 1.099 50 30 ADEARN N#Cc1cnc(Cl)nc1 39053758 169128360 /nfs/dbraw/zinc/12/83/60/169128360.db2.gz FXQSUQZXESNFNH-UHFFFAOYSA-N 0 0 139.545 1.002 50 30 in-vitro ADEARN N#Cc1ccsc1N 159971 169128379 /nfs/dbraw/zinc/12/83/79/169128379.db2.gz XVGHZFWFGXDIOU-UHFFFAOYSA-N 0 0 124.168 1.202 50 30 ADEARN N#Cc1c[nH]nc1-c1ccc[nH]1 84427254 169128387 /nfs/dbraw/zinc/12/83/87/169128387.db2.gz FDEBXTOFBFDWSP-UHFFFAOYSA-N 0 0 158.164 1.276 50 30 ADEARN N#Cc1cnc2[nH]ccc2c1F 95919828 169128414 /nfs/dbraw/zinc/12/84/14/169128414.db2.gz GPTLURUDTJBJRN-UHFFFAOYSA-N 0 0 161.139 1.574 50 30 ADEARN N#Cc1cncc(Br)c1 161484 169128443 /nfs/dbraw/zinc/12/84/43/169128443.db2.gz FTFFHWWIPOQCBC-UHFFFAOYSA-N 0 0 183.008 1.716 50 30 in-vitro ADEARN N#Cc1cncc(Br)c1N 95929791 169128489 /nfs/dbraw/zinc/12/84/89/169128489.db2.gz SJJRLZADCIZUCS-UHFFFAOYSA-N 0 0 198.023 1.298 50 30 in-vitro ADEARN N#Cc1cnc(NCC(F)F)cn1 98209919 169128492 /nfs/dbraw/zinc/12/84/92/169128492.db2.gz LOLFCQMPYWFUEV-UHFFFAOYSA-N 0 0 184.149 1.025 50 30 in-vitro ADEARN N#Cc1cnc(N)c(Br)c1 20246651 169128494 /nfs/dbraw/zinc/12/84/94/169128494.db2.gz CKUQTHSGTPGGFK-UHFFFAOYSA-N 0 0 198.023 1.298 50 30 in-vitro ADEARN N#Cc1cncc(C2CC2)c1 91366422 169128603 /nfs/dbraw/zinc/12/86/03/169128603.db2.gz ZBLVMEMSRQONKZ-UHFFFAOYSA-N 0 0 144.177 1.831 50 30 ADEARN N#Cc1cncc(Br)n1 40448309 169128641 /nfs/dbraw/zinc/12/86/41/169128641.db2.gz QCDKRPNGGXLBOQ-UHFFFAOYSA-N 0 0 183.996 1.111 50 30 in-vitro ADEARN N#Cc1cnc(Cl)c([N+](=O)[O-])c1 95942435 169128673 /nfs/dbraw/zinc/12/86/73/169128673.db2.gz MOSUYPAVZUSBNE-UHFFFAOYSA-N 0 0 183.554 1.515 50 30 in-vitro ADEARN N#Cc1cnc(F)c(F)c1 146207123 169128681 /nfs/dbraw/zinc/12/86/81/169128681.db2.gz NGMVTQXCDCQVEQ-UHFFFAOYSA-N 0 0 140.092 1.231 50 30 in-vitro ADEARN N#Cc1cnc2c(c1)CCCC2=O 98209974 169128710 /nfs/dbraw/zinc/12/87/10/169128710.db2.gz WGTJAMHKBUZARV-UHFFFAOYSA-N 0 0 172.187 1.472 50 30 in-vitro ADEARN N#Cc1cnc2cc[nH]c2c1 14401082 169128807 /nfs/dbraw/zinc/12/88/07/169128807.db2.gz KKJCNVUFINZIBG-UHFFFAOYSA-N 0 0 143.149 1.435 50 30 in-vitro ADEARN N#Cc1cnc2ccoc2c1 39961368 169128848 /nfs/dbraw/zinc/12/88/48/169128848.db2.gz XPRRGDCJWVGTLS-UHFFFAOYSA-N 0 0 144.133 1.699 50 30 in-vitro ADEARN N#Cc1ccsc1NC(=O)C1CC1 2692889 169128853 /nfs/dbraw/zinc/12/88/53/169128853.db2.gz BUWMJAUJURFMOU-UHFFFAOYSA-N 0 0 192.243 1.968 50 30 ADEARN N#Cc1ccsc1C=O 75525500 169128864 /nfs/dbraw/zinc/12/88/64/169128864.db2.gz FDONRZJCFROGIC-UHFFFAOYSA-N 0 0 137.163 1.432 50 30 ADEARN N#Cc1cnc(F)cc1F 95830361 169128868 /nfs/dbraw/zinc/12/88/68/169128868.db2.gz WSUGGVITUAMXFC-UHFFFAOYSA-N 0 0 140.092 1.231 50 30 ADEARN N#Cc1cn2ccccc2n1 34278179 169128875 /nfs/dbraw/zinc/12/88/75/169128875.db2.gz RLPRLFSCQQQVAE-UHFFFAOYSA-N 0 0 143.149 1.206 50 30 in-vitro ADEARN N#Cc1ccnn1C(F)F 72209442 169128881 /nfs/dbraw/zinc/12/88/81/169128881.db2.gz ODFCCUHCWNRWEL-UHFFFAOYSA-N 0 0 143.096 1.150 50 30 ADEARN N#Cc1cncc(Cl)c1 2524724 169128906 /nfs/dbraw/zinc/12/89/06/169128906.db2.gz VHVCXRPJVSZARD-UHFFFAOYSA-N 0 0 138.557 1.607 50 30 in-vitro ADEARN N#Cc1cnc(C=O)cc1Cl 95761312 169128927 /nfs/dbraw/zinc/12/89/27/169128927.db2.gz GFJXZSFOAKDRDB-UHFFFAOYSA-N 0 0 166.567 1.419 50 30 ADEARN N#Cc1cnc(N)c(Cl)c1 20218632 169128941 /nfs/dbraw/zinc/12/89/41/169128941.db2.gz XDDIMILABMXHFG-UHFFFAOYSA-N 0 0 153.572 1.189 50 30 in-vitro ADEARN N#Cc1ccnnc1Cl 39215692 169128956 /nfs/dbraw/zinc/12/89/56/169128956.db2.gz GAQMHKPMJLFJPC-UHFFFAOYSA-N 0 0 139.545 1.002 50 30 in-vitro ADEARN N#Cc1cnc2ccccn12 24551576 169128965 /nfs/dbraw/zinc/12/89/65/169128965.db2.gz DREUPRFRJOSEAM-UHFFFAOYSA-N 0 0 143.149 1.206 50 30 in-vitro ADEARN N#Cc1cnc2[nH]ccc2c1 6643342 169128971 /nfs/dbraw/zinc/12/89/71/169128971.db2.gz DRAQIXNADYAISI-UHFFFAOYSA-N 0 0 143.149 1.435 50 30 in-vitro ADEARN N#Cc1cnc2ncccc2c1 115278415 169128978 /nfs/dbraw/zinc/12/89/78/169128978.db2.gz LKSJXDPHTNUEIJ-UHFFFAOYSA-N 0 0 155.160 1.501 50 30 in-vitro ADEARN N#Cc1cnc2ccc(F)cn12 89201945 169129034 /nfs/dbraw/zinc/12/90/34/169129034.db2.gz HTYMSLNVCBNCSJ-UHFFFAOYSA-N 0 0 161.139 1.345 50 30 ADEARN N#Cc1cnc2ccccn2c1=S 393523 169129049 /nfs/dbraw/zinc/12/90/49/169129049.db2.gz LGZXJZJEYLSHPV-UHFFFAOYSA-N 0 0 187.227 1.935 50 30 ADEARN N#Cc1cncc(C(F)(F)F)c1 19735881 169129057 /nfs/dbraw/zinc/12/90/57/169129057.db2.gz HAWFNLPVIMFXGB-UHFFFAOYSA-N 0 0 172.109 1.972 50 30 in-vitro ADEARN N#Cc1cnc(Br)cn1 30678090 169129074 /nfs/dbraw/zinc/12/90/74/169129074.db2.gz ZPBNABIKZKTQQH-UHFFFAOYSA-N 0 0 183.996 1.111 50 30 in-vitro ADEARN N#Cc1cnc(N)c2ncccc12 169726329 169129124 /nfs/dbraw/zinc/12/91/24/169129124.db2.gz AHAJNWJIBXEBCD-UHFFFAOYSA-N 0 0 170.175 1.084 50 30 ADEARN N#Cc1cnc2ccccc2c1N 32500777 169129133 /nfs/dbraw/zinc/12/91/33/169129133.db2.gz VBMNWPOIPHHUSC-UHFFFAOYSA-N 0 0 169.187 1.689 50 30 ADEARN N#Cc1cnc2ccc(F)cc2c1N 32500780 169129170 /nfs/dbraw/zinc/12/91/70/169129170.db2.gz DCZHVUMPLIHFPX-UHFFFAOYSA-N 0 0 187.177 1.828 50 30 ADEARN N#Cc1cn(Cc2ccccc2)nn1 51242 169129172 /nfs/dbraw/zinc/12/91/72/169129172.db2.gz LTZMLSUPKREZNQ-UHFFFAOYSA-N 0 0 184.202 1.198 50 30 in-vitro ADEARN N#Cc1ccsc1C#N 1734677 169129200 /nfs/dbraw/zinc/12/92/00/169129200.db2.gz FDLABKBUOMBKLS-UHFFFAOYSA-N 0 0 134.163 1.491 50 30 ADEARN N#Cc1cn(-c2ccccc2)nc1N 150128 169129209 /nfs/dbraw/zinc/12/92/09/169129209.db2.gz XJGWIJRMZFXAHM-UHFFFAOYSA-N 0 0 184.202 1.326 50 30 ADEARN N#Cc1cnc2n[nH]cc2c1Cl 238560738 169129235 /nfs/dbraw/zinc/12/92/35/169129235.db2.gz GKOZIGCGLGORPB-UHFFFAOYSA-N 0 0 178.582 1.483 50 30 ADEARN N#Cc1ccsc1 165405 169129254 /nfs/dbraw/zinc/12/92/54/169129254.db2.gz GSXCEVHRIVLFJV-UHFFFAOYSA-N 0 0 109.153 1.620 50 30 in-vitro ADEARN N#Cc1cn(C2CCCC2)nc1N 40448354 169129266 /nfs/dbraw/zinc/12/92/66/169129266.db2.gz JWFXBAXRJTXECX-UHFFFAOYSA-N 0 0 176.223 1.452 50 30 in-vitro ADEARN N#Cc1cnc(Cl)c(F)c1 38536925 169129269 /nfs/dbraw/zinc/12/92/69/169129269.db2.gz RDXGTBCVXXDZSO-UHFFFAOYSA-N 0 0 156.547 1.746 50 30 in-vitro ADEARN N#Cc1cnc(Br)s1 40448302 169129272 /nfs/dbraw/zinc/12/92/72/169129272.db2.gz RCVDPJMWWCIVJV-UHFFFAOYSA-N 0 0 189.037 1.777 50 30 in-vitro ADEARN N#Cc1ccsn1 66322923 169129285 /nfs/dbraw/zinc/12/92/85/169129285.db2.gz RKKGUHKROGFETL-UHFFFAOYSA-N 0 0 110.141 1.015 50 30 in-vitro ADEARN N#Cc1c[nH]nc1NCc1cccnc1 4343098 169129294 /nfs/dbraw/zinc/12/92/94/169129294.db2.gz NJRRRTBCGBWZOF-UHFFFAOYSA-N 0 0 199.217 1.288 50 30 ADEARN N#Cc1cnc(Cl)cn1 30678538 169129303 /nfs/dbraw/zinc/12/93/03/169129303.db2.gz GTYRFWMSDBGPTI-UHFFFAOYSA-N 0 0 139.545 1.002 50 30 in-vitro ADEARN N#Cc1cnc(Cl)s1 1399115 169129332 /nfs/dbraw/zinc/12/93/32/169129332.db2.gz BAFLVXULMMAKMM-UHFFFAOYSA-N 0 0 144.586 1.668 50 30 in-vitro ADEARN N#Cc1cnc2cc(N)ccc2c1 78404179 169129343 /nfs/dbraw/zinc/12/93/43/169129343.db2.gz DQWFUFLFXCXJPU-UHFFFAOYSA-N 0 0 169.187 1.689 50 30 ADEARN N#Cc1c[nH]nc1Br 212504273 169129351 /nfs/dbraw/zinc/12/93/51/169129351.db2.gz DGIXZUREPHIFMM-UHFFFAOYSA-N 0 0 171.985 1.044 50 30 ADEARN N#Cc1cnc2ccccc2n1 32192324 169129353 /nfs/dbraw/zinc/12/93/53/169129353.db2.gz IVYZWJPQNNZOHV-UHFFFAOYSA-N 0 0 155.160 1.501 50 30 in-vitro ADEARN N#Cc1cnc(C2CCCC2)nc1N 70060579 169129357 /nfs/dbraw/zinc/12/93/57/169129357.db2.gz KBUKHIRWVJHHTA-UHFFFAOYSA-N 0 0 188.234 1.588 50 30 in-vitro ADEARN N#Cc1cnc(Cl)c(C#N)c1 34588931 169129359 /nfs/dbraw/zinc/12/93/59/169129359.db2.gz WBJFCLLYTVUQHD-UHFFFAOYSA-N 0 0 163.567 1.478 50 30 in-vitro ADEARN N#Cc1ccoc1 1581465 169129434 /nfs/dbraw/zinc/12/94/34/169129434.db2.gz ZQFYJHMUAWCEBH-UHFFFAOYSA-N 0 0 93.085 1.151 50 30 in-vitro ADEARN N#Cc1cnc(Cl)nc1Cl 11919421 169129464 /nfs/dbraw/zinc/12/94/64/169129464.db2.gz KMHSUNDEGHRBNV-UHFFFAOYSA-N 0 0 173.990 1.655 50 30 in-vitro ADEARN N#Cc1cnc(-c2cccnc2)nc1 35323093 169129478 /nfs/dbraw/zinc/12/94/78/169129478.db2.gz BRUQDTPKOZAXAU-UHFFFAOYSA-N 0 0 182.186 1.410 50 30 in-vitro ADEARN N#Cc1cscc1C#N 1734689 169129771 /nfs/dbraw/zinc/12/97/71/169129771.db2.gz JSLBLMYJYPZTEB-UHFFFAOYSA-N 0 0 134.163 1.491 50 30 in-vitro ADEARN N#Cc1cncc2cc[nH]c12 89220888 169129775 /nfs/dbraw/zinc/12/97/75/169129775.db2.gz DLMJGXWYWCFTAW-UHFFFAOYSA-N 0 0 143.149 1.435 50 30 in-vitro ADEARN N#Cc1cnn2ccccc12 24728882 169129850 /nfs/dbraw/zinc/12/98/50/169129850.db2.gz QHYZFTNTVXUBOP-UHFFFAOYSA-N 0 0 143.149 1.206 50 30 in-vitro ADEARN N#Cc1cnnc2ccccc12 32192368 169129858 /nfs/dbraw/zinc/12/98/58/169129858.db2.gz SKALQBBFRXNOBD-UHFFFAOYSA-N 0 0 155.160 1.501 50 30 ADEARN N#Cc1csc(C=O)c1 39200411 169129951 /nfs/dbraw/zinc/12/99/51/169129951.db2.gz DLTDLUAJPULDBI-UHFFFAOYSA-N 0 0 137.163 1.432 50 30 in-vitro ADEARN N#Cc1cnn(-c2ccccc2)c1N 360882 169129957 /nfs/dbraw/zinc/12/99/57/169129957.db2.gz MAKQREKUUHPPIS-UHFFFAOYSA-N 0 0 184.202 1.326 50 30 in-vitro ADEARN N#Cc1cncnc1Cl 39401598 169129965 /nfs/dbraw/zinc/12/99/65/169129965.db2.gz ZVJJQADVZUHQTR-UHFFFAOYSA-N 0 0 139.545 1.002 50 30 in-vitro ADEARN N#Cc1csc(Br)n1 40448300 169130004 /nfs/dbraw/zinc/13/00/04/169130004.db2.gz HTVHRNHOLJNKNO-UHFFFAOYSA-N 0 0 189.037 1.777 50 30 in-vitro ADEARN N#Cc1cncc2c1NCCC2 40165652 169130017 /nfs/dbraw/zinc/13/00/17/169130017.db2.gz ALPNRWIFHMODOB-UHFFFAOYSA-N 0 0 159.192 1.311 50 30 in-vitro ADEARN N#Cc1cncnc1C(F)(F)F 83272038 169130069 /nfs/dbraw/zinc/13/00/69/169130069.db2.gz LNBMWLBOFNHPJJ-UHFFFAOYSA-N 0 0 173.097 1.367 50 30 in-vitro ADEARN N#Cc1coc(Br)n1 95938336 169130119 /nfs/dbraw/zinc/13/01/19/169130119.db2.gz QEIQYGCSLLAGBE-UHFFFAOYSA-N 0 0 172.969 1.309 50 30 in-vitro ADEARN N#Cc1cnn2c(C3CC3)ccnc12 1399429 169130129 /nfs/dbraw/zinc/13/01/29/169130129.db2.gz CNTLWKOXJAQYQO-UHFFFAOYSA-N 0 0 184.202 1.478 50 30 ADEARN N#Cc1cncc(Cl)n1 5784094 169130133 /nfs/dbraw/zinc/13/01/33/169130133.db2.gz CZPOFSDHJNNWQL-UHFFFAOYSA-N 0 0 139.545 1.002 50 30 in-vitro ADEARN N#Cc1cnccc1C(F)(F)F 163228 169130138 /nfs/dbraw/zinc/13/01/38/169130138.db2.gz DHIRCRHQLUNYDS-UHFFFAOYSA-N 0 0 172.109 1.972 50 30 in-vitro ADEARN N#Cc1cnccc1Cl 14628929 169130142 /nfs/dbraw/zinc/13/01/42/169130142.db2.gz QBKPXDUZFDINDV-UHFFFAOYSA-N 0 0 138.557 1.607 50 30 in-vitro ADEARN N#Cc1cnn(Cc2ccccc2)c1 34278394 169130145 /nfs/dbraw/zinc/13/01/45/169130145.db2.gz GCGFLGKRYHSMKU-UHFFFAOYSA-N 0 0 183.214 1.803 50 30 in-vitro ADEARN N#Cc1cnn(Cc2ccccc2)c1N 267080 169130163 /nfs/dbraw/zinc/13/01/63/169130163.db2.gz GAVXFBPVQOBHDS-UHFFFAOYSA-N 0 0 198.229 1.385 50 30 in-vitro ADEARN N#Cc1coc2ccccc2c1=O 57724 169130178 /nfs/dbraw/zinc/13/01/78/169130178.db2.gz SFWNPLLGXKJESA-UHFFFAOYSA-N 0 0 171.155 1.665 50 30 in-vitro ADEARN N#Cc1cnccc1Br 12359366 169130187 /nfs/dbraw/zinc/13/01/87/169130187.db2.gz DMQBJRMKGVMOHX-UHFFFAOYSA-N 0 0 183.008 1.716 50 30 in-vitro ADEARN N#Cc1coc2cc(F)ccc2c1=O 44672063 169130216 /nfs/dbraw/zinc/13/02/16/169130216.db2.gz KLAUVWFIZOLROQ-UHFFFAOYSA-N 0 0 189.145 1.804 50 30 in-vitro ADEARN N#Cc1csc([N+](=O)[O-])c1 143162 169130223 /nfs/dbraw/zinc/13/02/23/169130223.db2.gz NACMZLGGHMPMKQ-UHFFFAOYSA-N 0 0 154.150 1.528 50 30 in-vitro ADEARN N#Cc1cnn(C(F)F)c1 72338256 169130254 /nfs/dbraw/zinc/13/02/54/169130254.db2.gz BYUPGFOHOPAVGD-UHFFFAOYSA-N 0 0 143.096 1.150 50 30 ADEARN N#Cc1cncc(F)c1Cl 115568553 169130260 /nfs/dbraw/zinc/13/02/60/169130260.db2.gz ADWNZVMFRDVHBL-UHFFFAOYSA-N 0 0 156.547 1.746 50 30 ADEARN N#Cc1cnn2ccc(Cl)nc12 95093487 169130262 /nfs/dbraw/zinc/13/02/62/169130262.db2.gz OYGONYREIXSORZ-UHFFFAOYSA-N 0 0 178.582 1.254 50 30 in-vitro ADEARN N#Cc1cncc(Cl)c1F 165561975 169130267 /nfs/dbraw/zinc/13/02/67/169130267.db2.gz SAMAFQRWERWCTJ-UHFFFAOYSA-N 0 0 156.547 1.746 50 30 ADEARN N#Cc1coc(C2CC2)n1 44699996 169130270 /nfs/dbraw/zinc/13/02/70/169130270.db2.gz XDXIFUDKVUHENZ-UHFFFAOYSA-N 0 0 134.138 1.424 50 30 in-vitro ADEARN N#Cc1cncc(Cl)c1N 95929790 169130272 /nfs/dbraw/zinc/13/02/72/169130272.db2.gz IETAIDPTMBIJIK-UHFFFAOYSA-N 0 0 153.572 1.189 50 30 ADEARN N#Cc1coc(C2CCC2)n1 44699998 169130275 /nfs/dbraw/zinc/13/02/75/169130275.db2.gz PPTIBEWTHCSDKA-UHFFFAOYSA-N 0 0 148.165 1.814 50 30 in-vitro ADEARN N#Cc1cnn(CC(F)(F)F)c1 40544239 169130289 /nfs/dbraw/zinc/13/02/89/169130289.db2.gz LLAPTZUNRCHLCW-UHFFFAOYSA-N 0 0 175.113 1.317 50 30 in-vitro ADEARN N#Cc1cscc1C=O 75525502 169130329 /nfs/dbraw/zinc/13/03/29/169130329.db2.gz CASZDPMYYAXNTB-UHFFFAOYSA-N 0 0 137.163 1.432 50 30 ADEARN N#Cc1cnn(C2CCCC2)c1N 40927489 169130356 /nfs/dbraw/zinc/13/03/56/169130356.db2.gz SSDLXWBYRZAWIP-UHFFFAOYSA-N 0 0 176.223 1.452 50 30 in-vitro ADEARN N#Cc1cnn(C2CCCCC2)c1N 59901 169130496 /nfs/dbraw/zinc/13/04/96/169130496.db2.gz PTAATKSPVKTECF-UHFFFAOYSA-N 0 0 190.250 1.842 50 30 ADEARN N#Cc1cnsc1 1618092 169130531 /nfs/dbraw/zinc/13/05/31/169130531.db2.gz OCYPFRDEUKBLNI-UHFFFAOYSA-N 0 0 110.141 1.015 50 30 in-vitro ADEARN N#Cc1cnn2c(Cl)ccnc12 79031713 169130546 /nfs/dbraw/zinc/13/05/46/169130546.db2.gz XXUKSBBIJKPEOT-UHFFFAOYSA-N 0 0 178.582 1.254 50 30 ADEARN N#Cc1cncc2[nH]ccc12 21020316 169130553 /nfs/dbraw/zinc/13/05/53/169130553.db2.gz YXRXDHOADGVRRL-UHFFFAOYSA-N 0 0 143.149 1.435 50 30 in-vitro ADEARN N#Cc1coc2ccc(F)cc2c1=O 404050 169130570 /nfs/dbraw/zinc/13/05/70/169130570.db2.gz FUKHLJHJAQNLJO-UHFFFAOYSA-N 0 0 189.145 1.804 50 30 in-vitro ADEARN N#Cc1c[nH]ccc1=S 84305293 169130595 /nfs/dbraw/zinc/13/05/95/169130595.db2.gz WIYHACNEAYWGCM-UHFFFAOYSA-N 0 0 136.179 1.242 50 30 ADEARN N#Cc1cnnc(Cl)c1 142129516 169130611 /nfs/dbraw/zinc/13/06/11/169130611.db2.gz NSQPONCZGYQHKH-UHFFFAOYSA-N 0 0 139.545 1.002 50 30 ADEARN N#Cc1cncs1 35322848 169130623 /nfs/dbraw/zinc/13/06/23/169130623.db2.gz XWXPRCDFFCVMNT-UHFFFAOYSA-N 0 0 110.141 1.015 50 30 in-vitro ADEARN N#Cc1cnn2c1[nH]c1ccccc12 45238363 169130672 /nfs/dbraw/zinc/13/06/72/169130672.db2.gz LQXMCNHGWFYOTL-UHFFFAOYSA-N 0 0 182.186 1.687 50 30 ADEARN N#Cc1cncc(F)c1 12471972 169130711 /nfs/dbraw/zinc/13/07/11/169130711.db2.gz LQJWCPZRNHAVJD-UHFFFAOYSA-N 0 0 122.102 1.092 50 30 in-vitro ADEARN N#Cc1csc(Cl)n1 39134470 169130728 /nfs/dbraw/zinc/13/07/28/169130728.db2.gz FCILLILKWVXPDW-UHFFFAOYSA-N 0 0 144.586 1.668 50 30 ADEARN N#Cc1cnn(-c2ccccc2)c1 20397322 169130784 /nfs/dbraw/zinc/13/07/84/169130784.db2.gz QXUOMWCBAUSGQT-UHFFFAOYSA-N 0 0 169.187 1.744 50 30 in-vitro ADEARN N#Cc1cnn(-c2ccccc2)n1 5604639 169130800 /nfs/dbraw/zinc/13/08/00/169130800.db2.gz YDVBGXDSHUNXFK-UHFFFAOYSA-N 0 0 170.175 1.139 50 30 ADEARN N#Cc1cscn1 2039551 169130841 /nfs/dbraw/zinc/13/08/41/169130841.db2.gz PNAFRZGWUVQUKH-UHFFFAOYSA-N 0 0 110.141 1.015 50 30 in-vitro ADEARN N#Cc1nc(Cl)cs1 95627667 169130954 /nfs/dbraw/zinc/13/09/54/169130954.db2.gz JCXNQDRYFDQOSZ-UHFFFAOYSA-N 0 0 144.586 1.668 50 30 in-vitro ADEARN N#Cc1nc(Cl)ccc1[N+](=O)[O-] 14982436 169130970 /nfs/dbraw/zinc/13/09/70/169130970.db2.gz XVIHGTRTKQZJAC-UHFFFAOYSA-N 0 0 183.554 1.515 50 30 in-vitro ADEARN N#Cc1nc(N2CCCC2)ccc1N 40447835 169130976 /nfs/dbraw/zinc/13/09/76/169130976.db2.gz OKUHPBWKPBSDSF-UHFFFAOYSA-N 0 0 188.234 1.136 50 30 ADEARN N#Cc1nc(Cl)ccc1N 20357585 169130984 /nfs/dbraw/zinc/13/09/84/169130984.db2.gz GGQNLFCQZACXET-UHFFFAOYSA-N 0 0 153.572 1.189 50 30 ADEARN N#Cc1nc(Cl)cc(Cl)n1 96032758 169130985 /nfs/dbraw/zinc/13/09/85/169130985.db2.gz CWTRWPGRAQQDOY-UHFFFAOYSA-N 0 0 173.990 1.655 50 30 ADEARN N#Cc1nc(Cl)c(Cl)nc1C#N 2556819 169131037 /nfs/dbraw/zinc/13/10/37/169131037.db2.gz QUFXYBKGILUJHS-UHFFFAOYSA-N 0 0 199.000 1.527 50 30 in-vitro ADEARN N#Cc1nc(Cl)cnc1Cl 77011400 169131041 /nfs/dbraw/zinc/13/10/41/169131041.db2.gz UZHXXRRBFJSFCV-UHFFFAOYSA-N 0 0 173.990 1.655 50 30 in-vitro ADEARN N#Cc1nc(Cl)cc2nc[nH]c12 45820694 169131045 /nfs/dbraw/zinc/13/10/45/169131045.db2.gz ZDENKPYKHHGLOM-UHFFFAOYSA-N 0 0 178.582 1.483 50 30 in-vitro ADEARN N#Cc1nc(Cc2ccccc2)oc1N 1650097 169131053 /nfs/dbraw/zinc/13/10/53/169131053.db2.gz DCUCOAMWPAFMQZ-UHFFFAOYSA-N 0 0 199.213 1.719 50 30 in-vitro ADEARN N#Cc1nc(N)ccc1Br 66054787 169131062 /nfs/dbraw/zinc/13/10/62/169131062.db2.gz FCGPVQQWFHMKPO-UHFFFAOYSA-N 0 0 198.023 1.298 50 30 in-vitro ADEARN N#Cc1nc(Cl)ccc1F 95762351 169131073 /nfs/dbraw/zinc/13/10/73/169131073.db2.gz BUTQNABZNJWPLR-UHFFFAOYSA-N 0 0 156.547 1.746 50 30 ADEARN N#Cc1nnc(Cl)s1 39140426 169131187 /nfs/dbraw/zinc/13/11/87/169131187.db2.gz CNSGTVFPDJGHOG-UHFFFAOYSA-N 0 0 145.574 1.063 50 30 ADEARN N#Cc1ncncc1Cl 39052612 169131197 /nfs/dbraw/zinc/13/11/97/169131197.db2.gz QNVCKHQLUNJYAU-UHFFFAOYSA-N 0 0 139.545 1.002 50 30 ADEARN N#Cc1nnc(-c2ccccc2)o1 75560770 169131461 /nfs/dbraw/zinc/13/14/61/169131461.db2.gz KYRNWWWBJSHFJL-UHFFFAOYSA-N 0 0 171.159 1.608 50 30 in-vitro ADEARN N#Cc1ncncc1Br 34171742 169131494 /nfs/dbraw/zinc/13/14/94/169131494.db2.gz NVDDWOVFQZUEGS-UHFFFAOYSA-N 0 0 183.996 1.111 50 30 in-vitro ADEARN N#Cc1ncnc2ccccc12 32192323 169131648 /nfs/dbraw/zinc/13/16/48/169131648.db2.gz VBCVBVXRDBPFIL-UHFFFAOYSA-N 0 0 155.160 1.501 50 30 ADEARN N#Cc1nnc2ccccc2c1N 13219353 169131846 /nfs/dbraw/zinc/13/18/46/169131846.db2.gz KHULBBOZCOBYHE-UHFFFAOYSA-N 0 0 170.175 1.084 50 30 in-vitro ADEARN N#Cc1nccs1 14982559 169131874 /nfs/dbraw/zinc/13/18/74/169131874.db2.gz ZIRGWUZHKJDYKT-UHFFFAOYSA-N 0 0 110.141 1.015 50 30 in-vitro ADEARN N#Cc1ncn(CCC2CCCC2)n1 300717882 169131896 /nfs/dbraw/zinc/13/18/96/169131896.db2.gz YSSHKTOUCHDXLY-UHFFFAOYSA-N 0 0 190.250 1.730 50 30 ADEARN N/C(=N\O)C1=Cc2ccccc2OC1 38817418 169132028 /nfs/dbraw/zinc/13/20/28/169132028.db2.gz QKPLWEBVHQGZKF-UHFFFAOYSA-N 0 0 190.202 1.209 50 30 in-vitro ADEARN N/C(Cc1ccc(Cl)cc1)=N\O 16082778 169132128 /nfs/dbraw/zinc/13/21/28/169132128.db2.gz MLNLOCIMTRRCHX-UHFFFAOYSA-N 0 0 184.626 1.629 50 30 in-vitro ADEARN N/C(CCOCc1ccccc1)=N\O 19424199 169132267 /nfs/dbraw/zinc/13/22/67/169132267.db2.gz ULIWHNAKNAODDO-UHFFFAOYSA-N 0 0 194.234 1.340 50 30 ADEARN NC(=S)N=NCc1ccccc1 17949002 169132376 /nfs/dbraw/zinc/13/23/76/169132376.db2.gz UYHCMAZIKNVDSX-UXBLZVDNSA-N 0 0 179.248 1.265 50 30 ADEARN N/C(=N\O)c1ccc(Cl)s1 34961494 169132483 /nfs/dbraw/zinc/13/24/83/169132483.db2.gz STLHSGZNZQBVKX-UHFFFAOYSA-N 0 0 176.628 1.496 50 30 ADEARN N/C(Cc1ccsc1)=N/O 2547398 169132508 /nfs/dbraw/zinc/13/25/08/169132508.db2.gz LGPSLLXIJLFLIW-UHFFFAOYSA-N 0 0 156.210 1.037 50 30 in-vitro ADEARN N/C(=N\O)C1CCCCCC1 82164210 169132551 /nfs/dbraw/zinc/13/25/51/169132551.db2.gz SRMWOIMUMQVLNN-UHFFFAOYSA-N 0 0 156.229 1.703 50 30 in-vitro ADEARN N/C(=N\O)C12CC3CC(CC(C3)C1)C2 4218823 169132588 /nfs/dbraw/zinc/13/25/88/169132588.db2.gz ISVFJWIOFPUALW-UHFFFAOYSA-N 0 0 194.278 1.949 50 30 in-vitro ADEARN N/C(Cc1cc(F)cc(F)c1)=N/O 49347709 169132782 /nfs/dbraw/zinc/13/27/82/169132782.db2.gz WVORWZYZWLADGY-UHFFFAOYSA-N 0 0 186.161 1.254 50 30 ADEARN N/C(=N\O)c1cc2ccccc2o1 4154798 169132868 /nfs/dbraw/zinc/13/28/68/169132868.db2.gz JOYCUYGTHHIMSZ-UHFFFAOYSA-N 0 0 176.175 1.527 50 30 ADEARN N/C(Cc1c(F)cccc1F)=N\O 6453052 169132878 /nfs/dbraw/zinc/13/28/78/169132878.db2.gz BQXGBLWXGGQQBB-UHFFFAOYSA-N 0 0 186.161 1.254 50 30 ADEARN N/C(=N\O)c1ccc2ccccc2n1 2547416 169132886 /nfs/dbraw/zinc/13/28/86/169132886.db2.gz DEQWPCQMOAQNTF-UHFFFAOYSA-N 0 0 187.202 1.329 50 30 ADEARN N/C(=N\O)c1ccc(F)c(Cl)c1 6505373 169132897 /nfs/dbraw/zinc/13/28/97/169132897.db2.gz VUXYXVRUXXJOIY-UHFFFAOYSA-N 0 0 188.589 1.574 50 30 ADEARN N/C(=N\O)c1cccc(Cl)c1 4206837 169132955 /nfs/dbraw/zinc/13/29/55/169132955.db2.gz WYAJMVHDMUWQQA-UHFFFAOYSA-N 0 0 170.599 1.435 50 30 in-vitro ADEARN N/C(=N\O)c1cc(Cl)ccc1N 14807956 169133009 /nfs/dbraw/zinc/13/30/09/169133009.db2.gz WNJARKRSGJAYGB-UHFFFAOYSA-N 0 0 185.614 1.017 50 30 ADEARN N/C(Cc1ccccc1F)=N\O 16082806 169133044 /nfs/dbraw/zinc/13/30/44/169133044.db2.gz RBOFWRSUZSOXOE-UHFFFAOYSA-N 0 0 168.171 1.115 50 30 ADEARN N/C(=N\Cl)C(Cl)(Cl)Cl 4582769 169133129 /nfs/dbraw/zinc/13/31/29/169133129.db2.gz KUECWKYCHVOFEE-UHFFFAOYSA-N 0 0 195.864 1.868 50 30 ADEARN N/C(Cc1ccccc1Cl)=N\O 19269155 169133147 /nfs/dbraw/zinc/13/31/47/169133147.db2.gz OEHLAWFHUYIZSH-UHFFFAOYSA-N 0 0 184.626 1.629 50 30 in-vitro ADEARN N/C(Cc1cccs1)=N\O 13469916 169133162 /nfs/dbraw/zinc/13/31/62/169133162.db2.gz LHSWRTYGIVUVHO-UHFFFAOYSA-N 0 0 156.210 1.037 50 30 in-vitro ADEARN N/C(=N\O)C1(c2ccccc2)CCC1 43769335 169133167 /nfs/dbraw/zinc/13/31/67/169133167.db2.gz JQAXUFHJYKIVLP-UHFFFAOYSA-N 0 0 190.246 1.855 50 30 ADEARN N/C(=N\O)c1cc(Cl)ccc1F 75848032 169133178 /nfs/dbraw/zinc/13/31/78/169133178.db2.gz HRWCNKCZOHIVSA-UHFFFAOYSA-N 0 0 188.589 1.574 50 30 ADEARN N/C(Cc1cccc(Cl)c1)=N/O 12395516 169133289 /nfs/dbraw/zinc/13/32/89/169133289.db2.gz JUTJREHZYDXQBH-UHFFFAOYSA-N 0 0 184.626 1.629 50 30 in-vitro ADEARN N/C(=N\O)c1ccccc1Cl 12504600 169133551 /nfs/dbraw/zinc/13/35/51/169133551.db2.gz QTFXBVGIXZOOAY-UHFFFAOYSA-N 0 0 170.599 1.435 50 30 in-vitro ADEARN N/C(CCNc1ccccc1)=N\O 12376741 169133599 /nfs/dbraw/zinc/13/35/99/169133599.db2.gz HHLIUUYYYZDKEU-UHFFFAOYSA-N 0 0 179.223 1.235 50 30 ADEARN NC=C1Cc2ccccc2C1=O 30690911 169133864 /nfs/dbraw/zinc/13/38/64/169133864.db2.gz HJOUSWJOPKLCGA-SOFGYWHQSA-N 0 0 159.188 1.268 50 30 in-man ADEARN NNC(=S)N=Cc1ccc(F)cc1 3176788 169134003 /nfs/dbraw/zinc/13/40/03/169134003.db2.gz NLWDPMWFHWEAFX-VZUCSPMQSA-N 0 0 197.238 1.404 50 30 ADEARN N/N=C/c1ccc(Br)cc1 5512986 169134311 /nfs/dbraw/zinc/13/43/11/169134311.db2.gz BAJBVTWTYVBTIL-BJMVGYQFSA-N 0 0 199.051 1.742 50 30 ADEARN N/N=C(/c1ccccc1)c1ccncc1 1677166 169134448 /nfs/dbraw/zinc/13/44/48/169134448.db2.gz VUPUTOGGTDBQIW-QINSGFPZSA-N 0 0 197.241 1.793 50 30 ADEARN N/N=C/c1cc2ccccc2cc1O 501436 169134559 /nfs/dbraw/zinc/13/45/59/169134559.db2.gz PTQHDMHDANBFQB-NTUHNPAUSA-N 0 0 186.214 1.838 50 30 ADEARN NNC(=S)Nc1ccccc1 16739945 169135249 /nfs/dbraw/zinc/13/52/49/169135249.db2.gz KKIGUVBJOHCXSP-UHFFFAOYSA-N 0 0 167.237 1.258 50 30 in-vitro ADEARN N=NC1=NN=CC2=CCC=C[C@H]21 100019110 169135348 /nfs/dbraw/zinc/13/53/48/169135348.db2.gz WPBPIIQLGGMJCS-SSWSSYNGSA-N 0 0 160.180 1.351 50 30 in-vitro ADEARN N/N=C1\N=NC=C2C=CC=C[C@@H]21 100019113 169135354 /nfs/dbraw/zinc/13/53/54/169135354.db2.gz WPBPIIQLGGMJCS-RPORLEBXSA-N 0 0 160.180 1.351 50 30 in-vitro ADEARN N/N=C/c1cc(F)ccc1F 95494802 169135426 /nfs/dbraw/zinc/13/54/26/169135426.db2.gz OFIJRHPCOCLTSC-NYYWCZLTSA-N 0 0 156.135 1.257 50 30 ADEARN NN=C1CCCc2ccccc21 35385706 169135430 /nfs/dbraw/zinc/13/54/30/169135430.db2.gz XUIWRUSAFDIJBA-BENRWUELSA-N 0 0 160.220 1.686 50 30 ADEARN NNC(=S)NC1CCCCC1 13683791 169135514 /nfs/dbraw/zinc/13/55/14/169135514.db2.gz LVEUHPMMNLURRJ-UHFFFAOYSA-N 0 0 173.285 1.068 50 30 ADEARN NC(=O)C#Cc1ccc(Cl)cc1 39279295 169146489 /nfs/dbraw/zinc/14/64/89/169146489.db2.gz NCOLGLKJDBTXEB-UHFFFAOYSA-N 0 0 179.606 1.177 50 30 in-vitro ADEARN NC(=S)NN=C1CCCCC1 5413245 169166596 /nfs/dbraw/zinc/16/65/96/169166596.db2.gz GYRDZVHNPFBIST-UHFFFAOYSA-N 0 0 171.269 1.140 50 30 in-vivo ADEARN NOC(=O)c1ccc(Cl)cc1 95100059 169239937 /nfs/dbraw/zinc/23/99/37/169239937.db2.gz KZZSHJUUEFFXJQ-UHFFFAOYSA-N 0 0 171.583 1.371 50 30 in-vitro ADEARN Nc1cccc(C=NO)c1 257355519 169296776 /nfs/dbraw/zinc/29/67/76/169296776.db2.gz BAIFPWUZMRFFFX-UHFFFAOYSA-N 0 0 136.154 1.077 50 30 ADEARN Nc1nonc1N=NC1CCCCC1 499976 169312273 /nfs/dbraw/zinc/31/22/73/169312273.db2.gz VFYWLVNRQKDHHQ-UHFFFAOYSA-N 0 0 195.226 1.384 50 30 ADEARN O/N=C1/CCCc2occc21 100212004 169313522 /nfs/dbraw/zinc/31/35/22/169313522.db2.gz XLJSELFTFQSTNL-CLFYSBASSA-N 0 0 151.165 1.794 50 30 ADEARN O/N=C/c1ccccc1F 2163529 169313538 /nfs/dbraw/zinc/31/35/38/169313538.db2.gz YPVOCNRPBFPDLO-WEVVVXLNSA-N 0 0 139.129 1.634 50 30 ADEARN O/N=C/c1ccc(O)cc1 4578804 169313588 /nfs/dbraw/zinc/31/35/88/169313588.db2.gz LJEARAFLOCEYHX-VMPITWQZSA-N 0 0 137.138 1.200 50 30 ADEARN O/N=C1/CCCc2cccnc21 101934231 169313591 /nfs/dbraw/zinc/31/35/91/169313591.db2.gz CDBBPOISMDNVNQ-FLIBITNWSA-N 0 0 162.192 1.596 50 30 ADEARN O/N=C/c1ccc(-n2cncn2)cc1 20280868 169313603 /nfs/dbraw/zinc/31/36/03/169313603.db2.gz IXQFSTIIAGMVKE-LFYBBSHMSA-N 0 0 188.190 1.075 50 30 in-vitro ADEARN O/N=C/c1c(F)cccc1F 75251 169313615 /nfs/dbraw/zinc/31/36/15/169313615.db2.gz PGWOZJHFLGQGDU-ONNFQVAWSA-N 0 0 157.119 1.773 50 30 in-vitro ADEARN O/N=C/c1cnn(-c2ccccc2)c1 5685262 169313638 /nfs/dbraw/zinc/31/36/38/169313638.db2.gz AHIWIYDSUFYRND-KPKJPENVSA-N 0 0 187.202 1.680 50 30 ADEARN O/N=C/c1ccc(/C=N/O)cc1 95470206 169313642 /nfs/dbraw/zinc/31/36/42/169313642.db2.gz UFJKQCPYFKAUEO-NXZHAISVSA-N 0 0 164.164 1.303 50 30 ADEARN O/N=C/c1ccc2[nH]ccc2c1 32070881 169313656 /nfs/dbraw/zinc/31/36/56/169313656.db2.gz HKNZDPSSEHCJLI-IZZDOVSWSA-N 0 0 160.176 1.976 50 30 ADEARN O/N=C/c1cnc2ccccc2n1 2582757 169313659 /nfs/dbraw/zinc/31/36/59/169313659.db2.gz HVEUVILQUUKSFP-IZZDOVSWSA-N 0 0 173.175 1.438 50 30 ADEARN O/N=C1/CCCc2ncccc21 100943011 169313740 /nfs/dbraw/zinc/31/37/40/169313740.db2.gz WIFANAAJMOTDRF-LUAWRHEFSA-N 0 0 162.192 1.596 50 30 ADEARN O/N=C/c1cccc(F)c1 4582791 169313749 /nfs/dbraw/zinc/31/37/49/169313749.db2.gz ZFFMHBULJWGCKI-WEVVVXLNSA-N 0 0 139.129 1.634 50 30 in-vitro ADEARN O/N=C1/CCc2ccccc2/C1=N\O 100967626 169313761 /nfs/dbraw/zinc/31/37/61/169313761.db2.gz SEQLOHNTZITNBC-DSOJMZEYSA-N 0 0 190.202 1.641 50 30 ADEARN O/N=C/c1cc(F)cc(F)c1 100477605 169313804 /nfs/dbraw/zinc/31/38/04/169313804.db2.gz NINQBDWXDZJNJQ-ONNFQVAWSA-N 0 0 157.119 1.773 50 30 in-vitro ADEARN O/N=C1/CCc2ccccc21 100237436 169313814 /nfs/dbraw/zinc/31/38/14/169313814.db2.gz ATEGUFMEFAGONB-KTKRTIGZSA-N 0 0 147.177 1.811 50 30 in-vitro ADEARN O/N=C/c1ccoc1 15219920 169313828 /nfs/dbraw/zinc/31/38/28/169313828.db2.gz QJNJBSOMPGENRN-ZZXKWVIFSA-N 0 0 111.100 1.088 50 30 in-vitro ADEARN ON=Cc1c[nH]nc1-c1cccs1 95221221 169313838 /nfs/dbraw/zinc/31/38/38/169313838.db2.gz HMGLVUYIQYANLK-BJMVGYQFSA-N 0 0 193.231 1.946 50 30 ADEARN O/N=C/c1ccc(-n2cccn2)cc1 12505742 169313860 /nfs/dbraw/zinc/31/38/60/169313860.db2.gz HKBDXDPAXSDIBA-XYOKQWHBSA-N 0 0 187.202 1.680 50 30 in-vitro ADEARN O/N=C/Cc1ccccc1 95628042 169313869 /nfs/dbraw/zinc/31/38/69/169313869.db2.gz CXISHLWVCSLKOJ-VQHVLOKHSA-N 0 0 135.166 1.689 50 30 in-vitro ADEARN O/N=C/c1cnc2cccnc2c1 100002386 169313921 /nfs/dbraw/zinc/31/39/21/169313921.db2.gz FMZOILUSDDPPFA-WUXMJOGZSA-N 0 0 173.175 1.438 50 30 ADEARN O/N=C/c1c[nH]nc1-c1ccccc1 100468526 169313922 /nfs/dbraw/zinc/31/39/22/169313922.db2.gz DUCBDCRCLNKCRK-KPKJPENVSA-N 0 0 187.202 1.885 50 30 ADEARN O/N=C/c1ccc(F)cc1 153662 169313939 /nfs/dbraw/zinc/31/39/39/169313939.db2.gz FSKSLWXDUJVTHE-WEVVVXLNSA-N 0 0 139.129 1.634 50 30 in-vitro ADEARN O/N=C/c1ccc2c(c1)OCO2 100021321 169313941 /nfs/dbraw/zinc/31/39/41/169313941.db2.gz VDAJDWUTRXNYMU-RUDMXATFSA-N 0 0 165.148 1.223 50 30 in-vitro ADEARN O/N=C/c1cncc(F)c1 95940658 169313952 /nfs/dbraw/zinc/31/39/52/169313952.db2.gz XUFPVTMDAAHZQP-YCRREMRBSA-N 0 0 140.117 1.029 50 30 ADEARN O/N=C/c1ccc2c(c1)OCCO2 100025321 169313964 /nfs/dbraw/zinc/31/39/64/169313964.db2.gz MQTBKHWWMQAHAF-UXBLZVDNSA-N 0 0 179.175 1.266 50 30 in-vitro ADEARN O/N=C1/CCCCC[C@H]1NO 17248943 169314159 /nfs/dbraw/zinc/31/41/59/169314159.db2.gz KLLYZCXVMQVVFP-JKUJOVPDSA-N 0 0 158.201 1.128 50 30 ADEARN O/N=C/c1cnc2c(c1)CCCO2 66054473 169314191 /nfs/dbraw/zinc/31/41/91/169314191.db2.gz MLSAKDWDZKTYJU-IZZDOVSWSA-N 0 0 178.191 1.215 50 30 in-vitro ADEARN O/N=C1\C=C/C(=N\O)c2ncccc21 71774135 169314217 /nfs/dbraw/zinc/31/42/17/169314217.db2.gz SXQRHGCUOZOOAF-MKICQXMISA-N 0 0 189.174 1.008 50 30 ADEARN O/N=C1/CCCC/C1=N/O 100014472 169314237 /nfs/dbraw/zinc/31/42/37/169314237.db2.gz CUNNCKOPAWXYDX-SFECMWDFSA-N 0 0 142.158 1.221 50 30 ADEARN O/N=C1/CCc2ccccc2/C1=N/O 13661580 169314270 /nfs/dbraw/zinc/31/42/70/169314270.db2.gz SEQLOHNTZITNBC-HWAYABPNSA-N 0 0 190.202 1.641 50 30 ADEARN O/N=C/c1cccs1 4582794 169314288 /nfs/dbraw/zinc/31/42/88/169314288.db2.gz GASLBPLHYRZLLT-GQCTYLIASA-N 0 0 127.168 1.556 50 30 in-vitro ADEARN O/N=C/c1ccc2cc[nH]c2c1 100027420 169314307 /nfs/dbraw/zinc/31/43/07/169314307.db2.gz KSVPBLUWVAYFSN-IZZDOVSWSA-N 0 0 160.176 1.976 50 30 ADEARN O/N=C/c1ccccc1-n1cccn1 100126709 169314309 /nfs/dbraw/zinc/31/43/09/169314309.db2.gz MWWOVHKZIWVRCY-XYOKQWHBSA-N 0 0 187.202 1.680 50 30 ADEARN O/N=C/c1cccc(-n2cccn2)c1 100126705 169314311 /nfs/dbraw/zinc/31/43/11/169314311.db2.gz HKDKCFOJVTVDLF-XYOKQWHBSA-N 0 0 187.202 1.680 50 30 ADEARN O/N=C/c1cccnc1Cl 100150979 169314318 /nfs/dbraw/zinc/31/43/18/169314318.db2.gz LBOKKAFTDCGWBJ-RUDMXATFSA-N 0 0 156.572 1.543 50 30 ADEARN O/N=C/c1cn(-c2ccccc2)nn1 15987485 169314320 /nfs/dbraw/zinc/31/43/20/169314320.db2.gz ACCGKTIQIFVNGB-UXBLZVDNSA-N 0 0 188.190 1.075 50 30 ADEARN O/N=C/c1cnc2ccccn12 100084307 169314328 /nfs/dbraw/zinc/31/43/28/169314328.db2.gz DCWZJRTZWBDVHB-UXBLZVDNSA-N 0 0 161.164 1.142 50 30 in-vitro ADEARN O/N=C/C=C/c1ccco1 3200730 169314336 /nfs/dbraw/zinc/31/43/36/169314336.db2.gz GCQQNIZGZHEFKI-JOEIGAFWSA-N 0 0 137.138 1.753 50 30 ADEARN O/N=C/c1ccc2c(c1)CCO2 168093 169314350 /nfs/dbraw/zinc/31/43/50/169314350.db2.gz KZPPLHLNEOMCIV-UXBLZVDNSA-N 0 0 163.176 1.430 50 30 in-vitro ADEARN O/N=C/c1ccccc1O 6661419 169314355 /nfs/dbraw/zinc/31/43/55/169314355.db2.gz ORIHZIZPTZTNCU-VMPITWQZSA-N 0 0 137.138 1.200 50 30 in-vitro ADEARN O/N=C/C1=Cc2ccccc2OC1 41156079 169314361 /nfs/dbraw/zinc/31/43/61/169314361.db2.gz MLOQEXIGUOFGHF-IZZDOVSWSA-N 0 0 175.187 1.922 50 30 ADEARN O/N=C/c1ccsc1 157006 169314378 /nfs/dbraw/zinc/31/43/78/169314378.db2.gz CPCZUXSHORSJIZ-ZZXKWVIFSA-N 0 0 127.168 1.556 50 30 ADEARN O/N=C/c1cccc(O)c1 100010430 169314381 /nfs/dbraw/zinc/31/43/81/169314381.db2.gz IIEZCGOWIADGFY-VMPITWQZSA-N 0 0 137.138 1.200 50 30 in-vitro ADEARN O/N=C/c1ccc(-n2ccnc2)cc1 12505698 169314391 /nfs/dbraw/zinc/31/43/91/169314391.db2.gz 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195.174 1.563 50 30 ADEARN O=CCc1ccccc1 895323 169397310 /nfs/dbraw/zinc/39/73/10/169397310.db2.gz DTUQWGWMVIHBKE-UHFFFAOYSA-N 0 0 120.151 1.428 50 30 endogenous,in-man ADEARN O=CCOCc1ccccc1 2556950 169397382 /nfs/dbraw/zinc/39/73/82/169397382.db2.gz NFNOAHXEQXMCGT-UHFFFAOYSA-N 0 0 150.177 1.402 50 30 in-vitro ADEARN O=CC[C@H]1CCCCC12OCCO2 96300457 169397388 /nfs/dbraw/zinc/39/73/88/169397388.db2.gz WTZKMSMIJHDHIV-SECBINFHSA-N 0 0 184.235 1.509 50 30 in-vitro ADEARN O=CCc1ccc(F)c(F)c1 2581083 169397402 /nfs/dbraw/zinc/39/74/02/169397402.db2.gz PCHWWIIMNHDKDC-UHFFFAOYSA-N 0 0 156.131 1.706 50 30 ADEARN O=CCc1ccc([N+](=O)[O-])cc1 4798955 169397427 /nfs/dbraw/zinc/39/74/27/169397427.db2.gz NDXLKCBBPVHYSO-UHFFFAOYSA-N 0 0 165.148 1.336 50 30 in-vitro ADEARN O=CC[C@@H]1CCCOC1 78676400 169397430 /nfs/dbraw/zinc/39/74/30/169397430.db2.gz AFVRMQAWHRPFBQ-ZETCQYMHSA-N 0 0 128.171 1.002 50 30 in-vitro ADEARN O=CC[C@@H]1CCCCC12OCCO2 96300456 169397470 /nfs/dbraw/zinc/39/74/70/169397470.db2.gz 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169478360 /nfs/dbraw/zinc/47/83/60/169478360.db2.gz AWMVMTVKBNGEAK-QMMMGPOBSA-N 0 0 120.151 1.758 50 30 biogenic,in-vivo ADEARN c1ccn(CC[C@H]2CO2)c1 113604502 169480985 /nfs/dbraw/zinc/48/09/85/169480985.db2.gz OUGXXVWBSDOMMD-QMMMGPOBSA-N 0 0 137.182 1.277 50 30 in-vitro ADEARN c1csc(NC2=NCCC2)n1 2660024 169485299 /nfs/dbraw/zinc/48/52/99/169485299.db2.gz GQDNRIONCIWNRA-UHFFFAOYSA-N 0 0 167.237 1.557 50 30 ADEARN c1coc(COC[C@@H]2CO2)c1 586612 169485700 /nfs/dbraw/zinc/48/57/00/169485700.db2.gz RUGWIVARLJMKDM-MRVPVSSYSA-N 0 0 154.165 1.195 50 30 in-vitro ADEARN c1csc(COC[C@@H]2CO2)c1 4200085 169486711 /nfs/dbraw/zinc/48/67/11/169486711.db2.gz HHAXOENJRXKJRX-SSDOTTSWSA-N 0 0 170.233 1.664 50 30 ADEARN OC1(C[C@H]2CO2)CCCCC1 137038276 343983334 /nfs/dbraw/zinc/98/33/34/343983334.db2.gz WLBSIGOAHDUAQJ-QMMMGPOBSA-N 0 0 156.225 1.471 50 30 ADEARN OC1(C[C@H]2CO2)CCCC1 144260254 344025514 /nfs/dbraw/zinc/02/55/14/344025514.db2.gz QEUWFBDCPGCTJZ-ZETCQYMHSA-N 0 0 142.198 1.080 50 30 ADEARN N#Cc1ccccc1NC(=O)C1CC1 70359 170990513 /nfs/dbraw/zinc/99/05/13/170990513.db2.gz GFEUMLAOXFFPOS-UHFFFAOYSA-N 0 0 186.214 1.907 50 30 in-vitro ADEARN CC(=O)/C=C/c1ccc(O)c(O)c1 5614 170990655 /nfs/dbraw/zinc/99/06/55/170990655.db2.gz YIFZKRGUGKLILR-NSCUHMNNSA-N 0 0 178.187 1.700 50 30 biogenic,in-vitro ADEARN N#CC(C#N)=NNc1ccccc1 39770 170990843 /nfs/dbraw/zinc/99/08/43/170990843.db2.gz MENUYOGJCXAFFU-UHFFFAOYSA-N 0 0 170.175 1.502 50 30 in-vitro ADEARN N#Cc1ccc([N+](=O)[O-])s1 76192 170991606 /nfs/dbraw/zinc/99/16/06/170991606.db2.gz FLYONFCGDKAMIH-UHFFFAOYSA-N 0 0 154.150 1.528 50 30 ADEARN N#Cc1nc(-c2ccccc2)cnc1N 113301 170991700 /nfs/dbraw/zinc/99/17/00/170991700.db2.gz RQDOXXBRLVPOOD-UHFFFAOYSA-N 0 0 196.213 1.597 50 30 in-vitro ADEARN N#CCC(=O)Nc1ccccc1 91628 170991756 /nfs/dbraw/zinc/99/17/56/170991756.db2.gz XCTQPMCULSZKLT-UHFFFAOYSA-N 0 0 160.176 1.539 50 30 ADEARN C=C(C)OC(C)=O 154688 170992204 /nfs/dbraw/zinc/99/22/04/170992204.db2.gz HETCEOQFVDFGSY-UHFFFAOYSA-N 0 0 100.117 1.083 50 30 endogenous,in-man ADEARN N#CCC(=O)Nc1ccc(F)cc1F 167765 170992729 /nfs/dbraw/zinc/99/27/29/170992729.db2.gz HRYUCAHUDHPLDZ-UHFFFAOYSA-N 0 0 196.156 1.817 50 30 ADEARN CC(=O)Nc1cccc(C#N)c1 165256 170992783 /nfs/dbraw/zinc/99/27/83/170992783.db2.gz KXBIARKNAZXRGC-UHFFFAOYSA-N 0 0 160.176 1.517 50 30 in-vitro ADEARN N#Cc1ccc(OC[C@@H]2CO2)cc1 170086 170992958 /nfs/dbraw/zinc/99/29/58/170992958.db2.gz WREXVDPOLDOXJL-SNVBAGLBSA-N 0 0 175.187 1.336 50 30 in-vitro ADEARN N#Cc1ncc(Cl)cn1 336445 170994007 /nfs/dbraw/zinc/99/40/07/170994007.db2.gz XCZYVEHAGNDPGY-UHFFFAOYSA-N 0 0 139.545 1.002 50 30 in-vitro ADEARN CC(=O)Nc1ccccc1C#N 334314 170994194 /nfs/dbraw/zinc/99/41/94/170994194.db2.gz RTGPZUVDPPNGNR-UHFFFAOYSA-N 0 0 160.176 1.517 50 30 in-vitro ADEARN N#Cc1ccc2sc(N)nc2c1 337930 170994386 /nfs/dbraw/zinc/99/43/86/170994386.db2.gz ZYDVWUVIXJDLIV-UHFFFAOYSA-N 0 0 175.216 1.750 50 30 ADEARN N#Cc1c(F)c(F)nc(F)c1F 389641 170994653 /nfs/dbraw/zinc/99/46/53/170994653.db2.gz JXISJBVJNUKKBK-UHFFFAOYSA-N 0 0 176.072 1.510 50 30 in-vitro ADEARN CC(=O)OC1(C#N)CCCCC1 394541 170994959 /nfs/dbraw/zinc/99/49/59/170994959.db2.gz KHJVAMGRTUVBMB-UHFFFAOYSA-N 0 0 167.208 1.776 50 30 ADEARN CC#CC(OCC)OCC 407083 170995210 /nfs/dbraw/zinc/99/52/10/170995210.db2.gz FKKVKKSEVMQYER-UHFFFAOYSA-N 0 0 142.198 1.409 50 30 ADEARN N#CCCOC(=O)c1ccccc1 1555376 170997420 /nfs/dbraw/zinc/99/74/20/170997420.db2.gz HABHYLALRAEBKY-UHFFFAOYSA-N 0 0 175.187 1.757 50 30 in-vitro ADEARN N#CCCOC[C@H]1CCCO1 1666591 170999765 /nfs/dbraw/zinc/99/97/65/170999765.db2.gz SXCCMCCJGSXUML-MRVPVSSYSA-N 0 0 155.197 1.096 50 30 ADEARN N#CCCN(CCO)c1ccccc1 1688228 171000098 /nfs/dbraw/zinc/00/00/98/171000098.db2.gz WZJJWQVBLSPALW-UHFFFAOYSA-N 0 0 190.246 1.399 50 30 in-vitro ADEARN COc1ccccc1CCC=O 1686550 171000114 /nfs/dbraw/zinc/00/01/14/171000114.db2.gz FIMNMFRUQUMXEV-UHFFFAOYSA-N 0 0 164.204 1.827 50 30 in-vitro ADEARN C#Cc1ccccc1 1680639 171000242 /nfs/dbraw/zinc/00/02/42/171000242.db2.gz UEXCJVNBTNXOEH-UHFFFAOYSA-N 0 0 102.136 1.668 50 30 in-vitro ADEARN N#Cc1ccc([N+](=O)[O-])cc1 1680884 171000355 /nfs/dbraw/zinc/00/03/55/171000355.db2.gz NKJIFDNZPGLLSH-UHFFFAOYSA-N 0 0 148.121 1.466 50 30 in-vitro ADEARN N#CCNC(=O)OCc1ccccc1 1685312 171000380 /nfs/dbraw/zinc/00/03/80/171000380.db2.gz DVUXKEFDAGQPQU-UHFFFAOYSA-N 0 0 190.202 1.436 50 30 in-vitro ADEARN CC(C)CC#N 1683104 171000481 /nfs/dbraw/zinc/00/04/81/171000481.db2.gz QHDRKFYEGYYIIK-UHFFFAOYSA-N 0 0 83.134 1.556 50 30 ADEARN CC(=O)/C=C/c1ccc([N+](=O)[O-])o1 1688936 171000740 /nfs/dbraw/zinc/00/07/40/171000740.db2.gz AYSGEAZAKMPTSE-NSCUHMNNSA-N 0 0 181.147 1.790 50 30 ADEARN C=CCOC(=O)Cc1ccccc1 1693643 171000774 /nfs/dbraw/zinc/00/07/74/171000774.db2.gz ZCDYAMJXVAUTIM-UHFFFAOYSA-N 0 0 176.215 1.958 50 30 endogenous,in-man ADEARN CCOC(=O)Cc1ccc(C#N)cc1 1717773 171001232 /nfs/dbraw/zinc/00/12/32/171001232.db2.gz DFEWKWBIPMKGFG-UHFFFAOYSA-N 0 0 189.214 1.664 50 30 in-vitro ADEARN O=C1C=C(N2CCCC2)CC1 1708625 171001275 /nfs/dbraw/zinc/00/12/75/171001275.db2.gz LDMCLZNXRXIYEY-UHFFFAOYSA-N 0 0 151.209 1.329 50 30 ADEARN COc1ccccc1CC=O 1702974 171001385 /nfs/dbraw/zinc/00/13/85/171001385.db2.gz VKQKGJHUFQGOIX-UHFFFAOYSA-N 0 0 150.177 1.437 50 30 in-vitro ADEARN COc1ccccc1OC[C@H]1CO1 1703517 171001535 /nfs/dbraw/zinc/00/15/35/171001535.db2.gz RJNVSQLNEALZLC-MRVPVSSYSA-N 0 0 180.203 1.473 50 30 in-vitro ADEARN N#CC/C=C/CC#N 1718503 171001618 /nfs/dbraw/zinc/00/16/18/171001618.db2.gz BSVZXPLUMFUWHW-OWOJBTEDSA-N 0 0 106.128 1.370 50 30 in-vitro ADEARN Cc1ccccc1OC[C@H]1CO1 1718403 171001683 /nfs/dbraw/zinc/00/16/83/171001683.db2.gz KFUSXMDYOPXKKT-SECBINFHSA-N 0 0 164.204 1.773 50 30 ADEARN N#CC1(c2ccc3c(c2)OCO3)CC1 1721078 171002094 /nfs/dbraw/zinc/00/20/94/171002094.db2.gz VWWFPPDVEFZZCF-UHFFFAOYSA-N 0 0 187.198 1.970 50 30 in-vitro ADEARN ClC(Cl)(Cl)[C@@H]1CO1 1722615 171002254 /nfs/dbraw/zinc/00/22/54/171002254.db2.gz VFEXYZINKMLLAK-REOHCLBHSA-N 0 0 161.415 1.755 50 30 in-vitro ADEARN N#Cc1ncc(Cl)cc1[N+](=O)[O-] 1726153 171002379 /nfs/dbraw/zinc/00/23/79/171002379.db2.gz UFTRTPYMNGYVGO-UHFFFAOYSA-N 0 0 183.554 1.515 50 30 in-vitro ADEARN N#CCCC(=O)c1cccnc1 1731969 171002400 /nfs/dbraw/zinc/00/24/00/171002400.db2.gz RKXWIKVGGKZDJY-UHFFFAOYSA-N 0 0 160.176 1.568 50 30 in-vitro ADEARN C=CCCCC=O 1845730 171002985 /nfs/dbraw/zinc/00/29/85/171002985.db2.gz USLRUYZDOLMIRJ-UHFFFAOYSA-N 0 0 98.145 1.542 50 30 in-vitro ADEARN N#CCCCOc1cccc(N)c1 1750929 171003139 /nfs/dbraw/zinc/00/31/39/171003139.db2.gz YCURMYBAXCTAFM-UHFFFAOYSA-N 0 0 176.219 1.951 50 30 in-vitro ADEARN N#Cc1ccc2[nH]cc(C=O)c2c1 2018028 171003239 /nfs/dbraw/zinc/00/32/39/171003239.db2.gz NVBCFOQYDFKXJJ-UHFFFAOYSA-N 0 0 170.171 1.852 50 30 in-vitro ADEARN O=C1C=C(Cl)CC1 2004732 171003426 /nfs/dbraw/zinc/00/34/26/171003426.db2.gz KGKOCLPNPRMNSQ-UHFFFAOYSA-N 0 0 116.547 1.472 50 30 in-vitro ADEARN CC#CCCC 1850930 171003505 /nfs/dbraw/zinc/00/35/05/171003505.db2.gz MELUCTCJOARQQG-UHFFFAOYSA-N 0 0 82.146 1.810 50 30 in-vitro ADEARN C=C[C@@H](C)C#N 2018408 171003519 /nfs/dbraw/zinc/00/35/19/171003519.db2.gz WBAXCOMEMKANRN-RXMQYKEDSA-N 0 0 81.118 1.332 50 30 ADEARN C=CCCC(=O)OCC 1995085 171003570 /nfs/dbraw/zinc/00/35/70/171003570.db2.gz PTVSRINJXWDIKP-UHFFFAOYSA-N 0 0 128.171 1.516 50 30 endogenous,in-man ADEARN N#Cc1ccc([C@@H]2CO2)cc1 2004914 171003654 /nfs/dbraw/zinc/00/36/54/171003654.db2.gz WLNIRLBZLAAEAQ-VIFPVBQESA-N 0 0 145.161 1.630 50 30 in-vitro ADEARN N#Cc1ccc([C@H]2CO2)cc1 2004912 171003721 /nfs/dbraw/zinc/00/37/21/171003721.db2.gz WLNIRLBZLAAEAQ-SECBINFHSA-N 0 0 145.161 1.630 50 30 in-vitro ADEARN Cc1ccccc1CC=O 2015869 171003744 /nfs/dbraw/zinc/00/37/44/171003744.db2.gz ACHWKVVBZRANAV-UHFFFAOYSA-N 0 0 134.178 1.736 50 30 ADEARN CO[C@@H](C#N)c1ccccc1 2030713 171003969 /nfs/dbraw/zinc/00/39/69/171003969.db2.gz HYXJXCNHNYUWAZ-VIFPVBQESA-N 0 0 147.177 1.898 50 30 ADEARN C=CC(=O)CCC 2039390 171004176 /nfs/dbraw/zinc/00/41/76/171004176.db2.gz JTHNLKXLWOXOQK-UHFFFAOYSA-N 0 0 98.145 1.542 50 30 biogenic ADEARN CC#CCC 2031637 171004183 /nfs/dbraw/zinc/00/41/83/171004183.db2.gz NKTDTMONXHODTI-UHFFFAOYSA-N 0 0 68.119 1.420 50 30 in-vitro ADEARN C[C@@H]1OC1(C)C 2037440 171004189 /nfs/dbraw/zinc/00/41/89/171004189.db2.gz QPBYBLZYMNWGMO-BYPYZUCNSA-N 0 0 86.134 1.184 50 30 ADEARN C=CCCC#N 2034589 171004288 /nfs/dbraw/zinc/00/42/88/171004288.db2.gz CFEYBLWMNFZOPB-UHFFFAOYSA-N 0 0 81.118 1.476 50 30 ADEARN C/C=C/CC#N 2037705 171004332 /nfs/dbraw/zinc/00/43/32/171004332.db2.gz UVKXJAUUKPDDNW-NSCUHMNNSA-N 0 0 81.118 1.476 50 30 ADEARN CC1(C)OC1(C)C 2037439 171004356 /nfs/dbraw/zinc/00/43/56/171004356.db2.gz SYQIWVMFOAHDMK-UHFFFAOYSA-N 0 0 100.161 1.574 50 30 ADEARN C=CCCC=O 2038899 171004396 /nfs/dbraw/zinc/00/43/96/171004396.db2.gz QUMSUJWRUHPEEJ-UHFFFAOYSA-N 0 0 84.118 1.152 50 30 endogenous,in-man ADEARN Cc1ccccc1OC[C@@H]1CO1 2038788 171004440 /nfs/dbraw/zinc/00/44/40/171004440.db2.gz KFUSXMDYOPXKKT-VIFPVBQESA-N 0 0 164.204 1.773 50 30 ADEARN CC(=O)/C=C/c1ccccc1O 2028945 171004446 /nfs/dbraw/zinc/00/44/46/171004446.db2.gz OIKUPYQBJLSNAS-VOTSOKGWSA-N 0 0 162.188 1.994 50 30 biogenic ADEARN N#C[C@@H]1CC1(Cl)Cl 2145212 171004657 /nfs/dbraw/zinc/00/46/57/171004657.db2.gz IJLYMTQCOCSZAM-VKHMYHEASA-N 0 0 135.981 1.704 50 30 ADEARN N#C[C@@H]1CC(F)(F)C1(F)F 2168358 171004677 /nfs/dbraw/zinc/00/46/77/171004677.db2.gz GSOKLACBKZQEAW-VKHMYHEASA-N 0 0 153.078 1.800 50 30 in-vitro ADEARN N#CC(C#N)=NNc1ccccc1F 2168607 171004878 /nfs/dbraw/zinc/00/48/78/171004878.db2.gz SDNFYXHVPYJZNC-UHFFFAOYSA-N 0 0 188.165 1.641 50 30 ADEARN N#Cc1c(F)cc([O-])cc1F 2243358 171004883 /nfs/dbraw/zinc/00/48/83/171004883.db2.gz KEIYYIGMDPTAPL-UHFFFAOYSA-N 0 0 155.103 1.542 50 30 in-vitro ADEARN N#CCCNCc1cccs1 2381185 171005260 /nfs/dbraw/zinc/00/52/60/171005260.db2.gz PLMFMEXOLTWXRA-UHFFFAOYSA-N 0 0 166.249 1.751 50 30 ADEARN CC1(C)C[C@@H]1C#N 2379585 171005264 /nfs/dbraw/zinc/00/52/64/171005264.db2.gz CZPCJHBAFHCDRE-RXMQYKEDSA-N 0 0 95.145 1.556 50 30 in-vitro ADEARN CCCCCCC#CCO 2390307 171005357 /nfs/dbraw/zinc/00/53/57/171005357.db2.gz XERDOEKKHDALKJ-UHFFFAOYSA-N 0 0 140.226 1.953 50 30 ADEARN COc1ccccc1OCC#N 2383551 171005409 /nfs/dbraw/zinc/00/54/09/171005409.db2.gz RUUDKUXGUIMMAB-UHFFFAOYSA-N 0 0 163.176 1.598 50 30 in-vitro ADEARN N#Cc1ccccc1OC[C@@H]1CO1 2382846 171005526 /nfs/dbraw/zinc/00/55/26/171005526.db2.gz BIJYXIOVXFBJEP-VIFPVBQESA-N 0 0 175.187 1.336 50 30 in-vitro ADEARN CC(=O)C(=Cc1ccco1)C(C)=O 2380396 171005556 /nfs/dbraw/zinc/00/55/56/171005556.db2.gz LYUYRWISWALFBB-UHFFFAOYSA-N 0 0 178.187 1.841 50 30 ADEARN CCC#CC[C@@H](C)O 2390323 171005624 /nfs/dbraw/zinc/00/56/24/171005624.db2.gz CXVIEBMEWKSONY-SSDOTTSWSA-N 0 0 112.172 1.171 50 30 in-vitro ADEARN N#Cc1c(N)sc(C=O)c1Cl 2510650 171005954 /nfs/dbraw/zinc/00/59/54/171005954.db2.gz XIZSUYSWKGAOCN-UHFFFAOYSA-N 0 0 186.623 1.668 50 30 in-vitro ADEARN N#Cc1ncc(F)cc1F 2510830 171005980 /nfs/dbraw/zinc/00/59/80/171005980.db2.gz WLBIFECTHKFYKV-UHFFFAOYSA-N 0 0 140.092 1.231 50 30 in-vitro ADEARN N#Cc1ccc([N+](=O)[O-])cc1F 2525423 171006182 /nfs/dbraw/zinc/00/61/82/171006182.db2.gz UXBIHGQYRYAMFN-UHFFFAOYSA-N 0 0 166.111 1.606 50 30 in-vitro ADEARN Cc1ccc(C#N)cc1N 2526462 171006249 /nfs/dbraw/zinc/00/62/49/171006249.db2.gz IEWMNQUBZPVSSV-UHFFFAOYSA-N 0 0 132.166 1.449 50 30 in-vitro ADEARN CC(=O)/C=C/c1ccc[nH]1 2518984 171006395 /nfs/dbraw/zinc/00/63/95/171006395.db2.gz ZCIZMFXGAJSYAJ-SNAWJCMRSA-N 0 0 135.166 1.617 50 30 ADEARN C#Cc1cccc(OC)c1 2531040 171006825 /nfs/dbraw/zinc/00/68/25/171006825.db2.gz ZASXCTCNZKFDTP-UHFFFAOYSA-N 0 0 132.162 1.677 50 30 in-vitro ADEARN N#Cc1ccc([N+](=O)[O-])c(F)c1 2540647 171006853 /nfs/dbraw/zinc/00/68/53/171006853.db2.gz OZXCOGPRBUSXLE-UHFFFAOYSA-N 0 0 166.111 1.606 50 30 in-vitro ADEARN N#CCC1CCOCC1 2541315 171006899 /nfs/dbraw/zinc/00/68/99/171006899.db2.gz IOWDVKYQRLPOLY-UHFFFAOYSA-N 0 0 125.171 1.327 50 30 in-vitro ADEARN CC(C)C(=O)CC#N 2548145 171006930 /nfs/dbraw/zinc/00/69/30/171006930.db2.gz VKZGTORDNRVMIN-UHFFFAOYSA-N 0 0 111.144 1.125 50 30 in-vitro ADEARN N#C[C@@H](F)C(F)(F)F 2539795 171006942 /nfs/dbraw/zinc/00/69/42/171006942.db2.gz CFPAMJZAMYOJER-UWTATZPHSA-N 0 0 127.040 1.410 50 30 in-vitro ADEARN N#CCC(=O)c1cccc([N+](=O)[O-])c1 2539749 171006943 /nfs/dbraw/zinc/00/69/43/171006943.db2.gz OTZUXMACTFIJAZ-UHFFFAOYSA-N 0 0 190.158 1.691 50 30 in-vitro ADEARN N#Cc1ccc([N+](=O)[O-])cc1N 2529162 171006996 /nfs/dbraw/zinc/00/69/96/171006996.db2.gz WLKYODIBWNIWDK-UHFFFAOYSA-N 0 0 163.136 1.049 50 30 in-vitro ADEARN CC(=O)CCCC#N 2539383 171007019 /nfs/dbraw/zinc/00/70/19/171007019.db2.gz AEVMBQIIZGKQRB-UHFFFAOYSA-N 0 0 111.144 1.269 50 30 in-vitro ADEARN C=CCCCC#N 2539655 171007064 /nfs/dbraw/zinc/00/70/64/171007064.db2.gz UNAQSRLBVVDYGP-UHFFFAOYSA-N 0 0 95.145 1.866 50 30 in-vitro ADEARN COC1=CC(=O)c2ccccc2C1=O 2566243 171007252 /nfs/dbraw/zinc/00/72/52/171007252.db2.gz OBGBGHKYJAOXRR-UHFFFAOYSA-N 0 0 188.182 1.596 50 30 biogenic,in-vivo ADEARN N#Cc1c(Br)[nH]ccc1=O 2557570 171007321 /nfs/dbraw/zinc/00/73/21/171007321.db2.gz PSCVYEBXCLQANK-UHFFFAOYSA-N 0 0 199.007 1.421 50 30 ADEARN N#Cc1nc2ccc(O)cc2s1 2565191 171007360 /nfs/dbraw/zinc/00/73/60/171007360.db2.gz SQAVNBZDECKYOT-UHFFFAOYSA-N 0 0 176.200 1.874 50 30 in-vitro ADEARN C#CCOS(=O)(=O)c1ccccc1 2560381 171007363 /nfs/dbraw/zinc/00/73/63/171007363.db2.gz RAGBYXLIHQFIPK-UHFFFAOYSA-N 0 0 196.227 1.025 50 30 ADEARN CNc1ccc(C#N)cc1 2565984 171007391 /nfs/dbraw/zinc/00/73/91/171007391.db2.gz JEDXDYXIRZOEKG-UHFFFAOYSA-N 0 0 132.166 1.600 50 30 in-vitro ADEARN N#Cc1ccc2c(c1)OC(F)(F)O2 2569257 171007407 /nfs/dbraw/zinc/00/74/07/171007407.db2.gz VMJNTFXCTXAXTC-UHFFFAOYSA-N 0 0 183.113 1.880 50 30 in-vitro ADEARN CCO/C=C/C(=O)C(F)(F)F 2557016 171007418 /nfs/dbraw/zinc/00/74/18/171007418.db2.gz YKYIFUROKBDHCY-ONEGZZNKSA-N 0 0 168.114 1.668 50 30 ADEARN C=C(C)OCC 2563426 171007425 /nfs/dbraw/zinc/00/74/25/171007425.db2.gz FSGHEPDRMHVUCQ-UHFFFAOYSA-N 0 0 86.134 1.557 50 30 ADEARN N#CCCNCc1ccco1 2559209 171007553 /nfs/dbraw/zinc/00/75/53/171007553.db2.gz HGGLROFYOVWSRZ-UHFFFAOYSA-N 0 0 150.181 1.283 50 30 in-vitro ADEARN N#CCC(=O)c1ccc(F)cc1 2566993 171007646 /nfs/dbraw/zinc/00/76/46/171007646.db2.gz LOJBBLDAJBJVBZ-UHFFFAOYSA-N 0 0 163.151 1.922 50 30 in-vitro ADEARN CC#CCOCC 2563434 171007710 /nfs/dbraw/zinc/00/77/10/171007710.db2.gz BNJNNJOSXKNGCQ-UHFFFAOYSA-N 0 0 98.145 1.046 50 30 ADEARN C#Cc1cccs1 2576039 171007820 /nfs/dbraw/zinc/00/78/20/171007820.db2.gz LWISLHRIEATKTM-UHFFFAOYSA-N 0 0 108.165 1.729 50 30 in-vitro ADEARN COc1ccc(O)c(C#N)c1 2581331 171007823 /nfs/dbraw/zinc/00/78/23/171007823.db2.gz ZFKRGDMEHBTPFN-UHFFFAOYSA-N 0 0 149.149 1.272 50 30 in-vitro ADEARN N#Cc1ccc2c(c1)NC(=O)C2 2577875 171007872 /nfs/dbraw/zinc/00/78/72/171007872.db2.gz NDVUETYYXRFYKO-UHFFFAOYSA-N 0 0 158.160 1.053 50 30 in-vitro ADEARN C=CCOC(=O)COCCC(C)C 2573510 171007933 /nfs/dbraw/zinc/00/79/33/171007933.db2.gz XCWPXUNHSPOFGV-UHFFFAOYSA-N 0 0 186.251 1.778 50 30 in-vitro ADEARN N#CCCC(F)(F)F 2578109 171007957 /nfs/dbraw/zinc/00/79/57/171007957.db2.gz LDONGICLORXRIB-UHFFFAOYSA-N 0 0 123.077 1.852 50 30 in-vitro ADEARN C#Cc1cccnc1 2577202 171008081 /nfs/dbraw/zinc/00/80/81/171008081.db2.gz CLRPXACRDTXENY-UHFFFAOYSA-N 0 0 103.124 1.063 50 30 in-vitro ADEARN COc1ccccc1C(=O)CC#N 2576177 171008133 /nfs/dbraw/zinc/00/81/33/171008133.db2.gz VJOMMMVJTFRJAT-UHFFFAOYSA-N 0 0 175.187 1.792 50 30 biogenic,in-vitro ADEARN N#CCC(=O)c1ccccc1F 2579797 171008148 /nfs/dbraw/zinc/00/81/48/171008148.db2.gz WNDLOBWBYQHDQY-UHFFFAOYSA-N 0 0 163.151 1.922 50 30 in-vitro ADEARN N#CCC(=O)c1cccc(F)c1 2579774 171008181 /nfs/dbraw/zinc/00/81/81/171008181.db2.gz UNGFCWRGMBVFAS-UHFFFAOYSA-N 0 0 163.151 1.922 50 30 in-vitro ADEARN Cc1ccc(C#N)c(O)c1 2581337 171008233 /nfs/dbraw/zinc/00/82/33/171008233.db2.gz WAFLXCCXXVMUKI-UHFFFAOYSA-N 0 0 133.150 1.572 50 30 in-vitro ADEARN CC1(C)COC(CCCC=O)OC1 2583433 171008246 /nfs/dbraw/zinc/00/82/46/171008246.db2.gz KSKRSPYEXSAZRE-UHFFFAOYSA-N 0 0 186.251 1.755 50 30 ADEARN Cc1ccnc(C#N)c1 2582041 171008336 /nfs/dbraw/zinc/00/83/36/171008336.db2.gz LQAWSWUFSHYCHP-UHFFFAOYSA-N 0 0 118.139 1.262 50 30 in-vitro ADEARN N#CCC1CC1 2579208 171008395 /nfs/dbraw/zinc/00/83/95/171008395.db2.gz FAUQRRGKJKMEIW-UHFFFAOYSA-N 0 0 81.118 1.310 50 30 in-vitro ADEARN N#CCCC(=O)c1ccco1 2619065 171008541 /nfs/dbraw/zinc/00/85/41/171008541.db2.gz LRONFAVNHGEYPX-UHFFFAOYSA-N 0 0 149.149 1.766 50 30 in-vitro ADEARN C#Cc1ccccc1C 2585383 171008626 /nfs/dbraw/zinc/00/86/26/171008626.db2.gz MYBSUWNEMXUTAX-UHFFFAOYSA-N 0 0 116.163 1.976 50 30 in-vitro ADEARN CC1(C(=O)CC#N)CC1 2599140 171008681 /nfs/dbraw/zinc/00/86/81/171008681.db2.gz GSPAKADVCIANQO-UHFFFAOYSA-N 0 0 123.155 1.269 50 30 in-vitro ADEARN N#Cc1oc2ccccc2c1N 2648380 171008708 /nfs/dbraw/zinc/00/87/08/171008708.db2.gz KPLPXBCQZSGRGU-UHFFFAOYSA-N 0 0 158.160 1.887 50 30 ADEARN COc1ccccc1OCCC#N 2685694 171008741 /nfs/dbraw/zinc/00/87/41/171008741.db2.gz ZHOBJDTXXGTSDQ-UHFFFAOYSA-N 0 0 177.203 1.988 50 30 ADEARN N#Cc1ccc2nc(N)sc2c1 3676523 171008997 /nfs/dbraw/zinc/00/89/97/171008997.db2.gz GDFCZZHSWGWCHP-UHFFFAOYSA-N 0 0 175.216 1.750 50 30 in-vitro ADEARN COc1ccccc1COC[C@@H]1CO1 3389572 171009292 /nfs/dbraw/zinc/00/92/92/171009292.db2.gz FADQCEBBTITJBI-SNVBAGLBSA-N 0 0 194.230 1.611 50 30 in-vitro ADEARN C#C[C@@H](O)C1CCCCC1 3642292 171009458 /nfs/dbraw/zinc/00/94/58/171009458.db2.gz CMJHRFATHWISFN-SECBINFHSA-N 0 0 138.210 1.561 50 30 in-vitro ADEARN COc1ccccc1COC[C@H]1CO1 3389569 171009766 /nfs/dbraw/zinc/00/97/66/171009766.db2.gz FADQCEBBTITJBI-JTQLQIEISA-N 0 0 194.230 1.611 50 30 in-vitro ADEARN O=C1CCCC(=O)C1 3860300 171010028 /nfs/dbraw/zinc/01/00/28/171010028.db2.gz FXYSLMWUJOJBBA-UHFFFAOYSA-N 0 0 112.128 1.181 50 30 ADEARN N#C/C(=N\[O-])c1nc2ccccc2[nH]1 3866060 171010139 /nfs/dbraw/zinc/01/01/39/171010139.db2.gz ISXHVGIAEHZKKT-MDWZMJQESA-N 0 0 186.174 1.265 50 30 ADEARN N#Cc1ccc2nccn2c1 3880849 171010173 /nfs/dbraw/zinc/01/01/73/171010173.db2.gz LRJOKNYELSECDZ-UHFFFAOYSA-N 0 0 143.149 1.206 50 30 ADEARN N#Cc1c(N)sc2c1CCC2 3885433 171010193 /nfs/dbraw/zinc/01/01/93/171010193.db2.gz RILAXFOADRDGPQ-UHFFFAOYSA-N 0 0 164.233 1.691 50 30 in-vitro ADEARN SCCCCS 3860245 171010446 /nfs/dbraw/zinc/01/04/46/171010446.db2.gz SMTOKHQOVJRXLK-UHFFFAOYSA-N 0 0 122.258 1.626 50 30 in-vitro ADEARN N#Cc1ncccc1F 3880143 171010476 /nfs/dbraw/zinc/01/04/76/171010476.db2.gz VZFPSCNTFBJZHB-UHFFFAOYSA-N 0 0 122.102 1.092 50 30 in-vitro ADEARN CCNc1ccc(C#N)cc1[N+](=O)[O-] 4048183 171010775 /nfs/dbraw/zinc/01/07/75/171010775.db2.gz QIOBDXXEMGRNQX-UHFFFAOYSA-N 0 0 191.190 1.898 50 30 in-vitro ADEARN Cc1ccccc1C(=O)NCC#N 4151043 171010786 /nfs/dbraw/zinc/01/07/86/171010786.db2.gz HQKXJMVGJKGPNV-UHFFFAOYSA-N 0 0 174.203 1.248 50 30 ADEARN CC(=O)Nc1[nH]cc(C)c1C#N 4050286 171011015 /nfs/dbraw/zinc/01/10/15/171011015.db2.gz GOFQCDYQERPCAW-UHFFFAOYSA-N 0 0 163.180 1.153 50 30 ADEARN CC(=O)Nc1[nH]c(C)c(C)c1C#N 4113381 171011252 /nfs/dbraw/zinc/01/12/52/171011252.db2.gz YUQQEKSAOOLWLK-UHFFFAOYSA-N 0 0 177.207 1.462 50 30 ADEARN N#Cc1ccc([C@H]([NH3+])CC(=O)[O-])cc1 4085630 171011400 /nfs/dbraw/zinc/01/14/00/171011400.db2.gz JFPLLJRLBHIJPS-SECBINFHSA-N 0 0 190.202 1.033 50 30 in-vitro ADEARN N#CCNC(=O)c1ccc(F)cc1 4151111 171011447 /nfs/dbraw/zinc/01/14/47/171011447.db2.gz AGNARNRHXPDUFZ-UHFFFAOYSA-N 0 0 178.166 1.079 50 30 ADEARN N#Cc1ccc2c(c1)OCCO2 4289517 171011935 /nfs/dbraw/zinc/01/19/35/171011935.db2.gz JGSRMKGBXNXODT-UHFFFAOYSA-N 0 0 161.160 1.329 50 30 in-vitro ADEARN N#Cc1cccc(-n2cccn2)c1 4277345 171011961 /nfs/dbraw/zinc/01/19/61/171011961.db2.gz KLZKYUMVLIQOFX-UHFFFAOYSA-N 0 0 169.187 1.744 50 30 in-vitro ADEARN N#Cc1cccc(-n2ccnc2)c1 4262676 171012209 /nfs/dbraw/zinc/01/22/09/171012209.db2.gz WTSYEEOMLMUPSN-UHFFFAOYSA-N 0 0 169.187 1.744 50 30 in-vitro ADEARN CCCCOC(=O)CCS 4271692 171012282 /nfs/dbraw/zinc/01/22/82/171012282.db2.gz MGFFVSDRCRVHLC-UHFFFAOYSA-N 0 0 162.254 1.650 50 30 ADEARN CC(=O)C(=CN1CCCC1)C(C)=O 4267332 171012317 /nfs/dbraw/zinc/01/23/17/171012317.db2.gz UCNYOYHRUJORSR-UHFFFAOYSA-N 0 0 181.235 1.144 50 30 ADEARN Cc1ccc(C#N)c(N)c1 4272117 171012355 /nfs/dbraw/zinc/01/23/55/171012355.db2.gz LGNVAEIITHYWCG-UHFFFAOYSA-N 0 0 132.166 1.449 50 30 in-vitro ADEARN N#C[C@H](F)C(F)(F)F 4290068 171012361 /nfs/dbraw/zinc/01/23/61/171012361.db2.gz CFPAMJZAMYOJER-REOHCLBHSA-N 0 0 127.040 1.410 50 30 in-vitro ADEARN NC1=CC(=O)C[C@@H](c2ccccc2)C1 4398551 171012606 /nfs/dbraw/zinc/01/26/06/171012606.db2.gz VMMNLWBJTKNPSZ-JTQLQIEISA-N 0 0 187.242 1.976 50 30 in-vitro ADEARN C=CCCCC[C@@H](O)CO 4529143 171012657 /nfs/dbraw/zinc/01/26/57/171012657.db2.gz UXGHWJFURBQKCJ-MRVPVSSYSA-N 0 0 144.214 1.086 50 30 in-vitro ADEARN SCCc1ccccn1 4522277 171012672 /nfs/dbraw/zinc/01/26/72/171012672.db2.gz NJUDGWVAKJCALG-UHFFFAOYSA-N 0 0 139.223 1.554 50 30 in-vitro ADEARN N/C(=N/O)c1ccc(F)cc1F 4365212 171012680 /nfs/dbraw/zinc/01/26/80/171012680.db2.gz WFNFKOIWDXLTJB-UHFFFAOYSA-N 0 0 172.134 1.059 50 30 in-vitro ADEARN SCCOc1ccccc1 4522230 171012787 /nfs/dbraw/zinc/01/27/87/171012787.db2.gz WGZWXVFLOUVQLH-UHFFFAOYSA-N 0 0 154.234 1.995 50 30 in-vitro ADEARN N#Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1 4342477 171012832 /nfs/dbraw/zinc/01/28/32/171012832.db2.gz QXFXDEHCVXHEBX-UHFFFAOYSA-N 0 0 193.118 1.375 50 30 ADEARN N#Cc1ccc2[nH]cnc2c1 4353499 171012917 /nfs/dbraw/zinc/01/29/17/171012917.db2.gz NICYTXJGZRYCEQ-UHFFFAOYSA-N 0 0 143.149 1.435 50 30 in-vitro ADEARN N#C[C@@H]1CC=CCC1 4411093 171012933 /nfs/dbraw/zinc/01/29/33/171012933.db2.gz GYBNBQFUPDFFQX-SSDOTTSWSA-N 0 0 107.156 1.866 50 30 in-vitro ADEARN SC1CCCC1 4501358 171012979 /nfs/dbraw/zinc/01/29/79/171012979.db2.gz WVDYBOADDMMFIY-UHFFFAOYSA-N 0 0 102.202 1.859 50 30 endogenous,in-man ADEARN N#CCNC(=O)c1ccc(Cl)cc1 4382687 171013111 /nfs/dbraw/zinc/01/31/11/171013111.db2.gz PUWBYORMPOABDI-UHFFFAOYSA-N 0 0 194.621 1.593 50 30 ADEARN SCCc1ccncc1 4522278 171013233 /nfs/dbraw/zinc/01/32/33/171013233.db2.gz VBAOEVKQBLGWTH-UHFFFAOYSA-N 0 0 139.223 1.554 50 30 in-vitro ADEARN SCCSCCS 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N#C[C@@H]1C(=O)Cc2ccccc21 4826464 171014861 /nfs/dbraw/zinc/01/48/61/171014861.db2.gz IPDOJTSJVRBTJJ-VIFPVBQESA-N 0 0 157.172 1.419 50 30 in-vitro ADEARN ClC(Cl)(Cl)[C@H]1CO1 4983177 171015001 /nfs/dbraw/zinc/01/50/01/171015001.db2.gz VFEXYZINKMLLAK-UWTATZPHSA-N 0 0 161.415 1.755 50 30 in-vitro ADEARN C[S+](C)c1ccc([O-])cc1 4804497 171015076 /nfs/dbraw/zinc/01/50/76/171015076.db2.gz QAEDNLDMOUKNMI-UHFFFAOYSA-O 0 0 155.242 1.629 50 30 ADEARN N#Cc1scc2c1OCCO2 5177775 171015288 /nfs/dbraw/zinc/01/52/88/171015288.db2.gz HSQAPDOVCIFQCU-UHFFFAOYSA-N 0 0 167.189 1.391 50 30 in-vitro ADEARN CC(C)(C)C(O)=CC=O 5114240 171015664 /nfs/dbraw/zinc/01/56/64/171015664.db2.gz VLJKEQYDVMCGHW-UHFFFAOYSA-N 0 0 128.171 1.191 50 30 in-vitro ADEARN N#Cc1ccc2c[nH]nc2c1 5086226 171015882 /nfs/dbraw/zinc/01/58/82/171015882.db2.gz QVGRVWCYOJDNQK-UHFFFAOYSA-N 0 0 143.149 1.435 50 30 in-vitro ADEARN C/C=C/C(C)=O 5227717 171016350 /nfs/dbraw/zinc/01/63/50/171016350.db2.gz LABTWGUMFABVFG-ONEGZZNKSA-N 0 0 84.118 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1.637 50 30 in-vitro ADEARN N#CCC(=O)Nc1ccc(F)c(F)c1 6329930 171019560 /nfs/dbraw/zinc/01/95/60/171019560.db2.gz NNNLNPCGSUYAKL-UHFFFAOYSA-N 0 0 196.156 1.817 50 30 in-vitro ADEARN Cc1ccccc1C/C(N)=N/O 6207872 171019818 /nfs/dbraw/zinc/01/98/18/171019818.db2.gz POIXBAUXYDAIDL-UHFFFAOYSA-N 0 0 164.208 1.284 50 30 in-vitro ADEARN N/C(=N/O)c1cccc(F)c1F 6234852 171020044 /nfs/dbraw/zinc/02/00/44/171020044.db2.gz IZZMBAKXUPIVQG-UHFFFAOYSA-N 0 0 172.134 1.059 50 30 ADEARN N#Cc1c(F)ccc(N)c1F 6658048 171020541 /nfs/dbraw/zinc/02/05/41/171020541.db2.gz RXLFDOQOCRNACG-UHFFFAOYSA-N 0 0 154.119 1.419 50 30 in-vitro ADEARN CNc1ccc(C#N)cc1[N+](=O)[O-] 6714498 171020576 /nfs/dbraw/zinc/02/05/76/171020576.db2.gz KTWMUUHEGDUZCG-UHFFFAOYSA-N 0 0 177.163 1.508 50 30 in-vitro ADEARN N#CCC(=O)Nc1sccc1C#N 6537073 171020688 /nfs/dbraw/zinc/02/06/88/171020688.db2.gz SAOFQTLYFSBJSB-UHFFFAOYSA-N 0 0 191.215 1.472 50 30 in-vitro ADEARN N/C(=N/O)c1cc(F)ccc1F 6453252 171020731 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N#Cc1ccc(OCC2CC2)nc1 19870787 171036993 /nfs/dbraw/zinc/03/69/93/171036993.db2.gz ILPGCKPRZSRZTE-UHFFFAOYSA-N 0 0 174.203 1.742 50 30 in-vitro ADEARN N#C[C@H](N)c1cccs1 19984869 171037154 /nfs/dbraw/zinc/03/71/54/171037154.db2.gz NNJQHPAPVHHYEJ-YFKPBYRVSA-N 0 0 138.195 1.271 50 30 in-vitro ADEARN Cc1ccccc1[C@@H](N)C#N 19987085 171037165 /nfs/dbraw/zinc/03/71/65/171037165.db2.gz KYCSNYWAEPNUDO-VIFPVBQESA-N 0 0 146.193 1.518 50 30 in-vitro ADEARN N#C[C@H](N)c1ccccc1F 19988349 171037259 /nfs/dbraw/zinc/03/72/59/171037259.db2.gz AWQQPJKXDFSSBQ-QMMMGPOBSA-N 0 0 150.156 1.349 50 30 in-vitro ADEARN Cc1ccccc1[C@H](N)C#N 19987089 171037271 /nfs/dbraw/zinc/03/72/71/171037271.db2.gz KYCSNYWAEPNUDO-SECBINFHSA-N 0 0 146.193 1.518 50 30 in-vitro ADEARN N#C[C@@H](N)c1ccccc1F 19988352 171037285 /nfs/dbraw/zinc/03/72/85/171037285.db2.gz AWQQPJKXDFSSBQ-MRVPVSSYSA-N 0 0 150.156 1.349 50 30 in-vitro ADEARN N#C[C@@H](N)c1cccs1 19984872 171037305 /nfs/dbraw/zinc/03/73/05/171037305.db2.gz NNJQHPAPVHHYEJ-RXMQYKEDSA-N 0 0 138.195 1.271 50 30 in-vitro ADEARN CN(C)[C@@H](C#N)c1cccn1C 20218521 171037735 /nfs/dbraw/zinc/03/77/35/171037735.db2.gz JVCIARZKPVHKKX-VIFPVBQESA-N 0 0 163.224 1.151 50 30 ADEARN N#C[C@@H](N)c1ccc(Cl)cc1 20174087 171037884 /nfs/dbraw/zinc/03/78/84/171037884.db2.gz JAUKOLRHHAJVST-MRVPVSSYSA-N 0 0 166.611 1.863 50 30 in-vitro ADEARN N#Cc1ccc2c(c1)nnn2C1CC1 20159921 171037931 /nfs/dbraw/zinc/03/79/31/171037931.db2.gz OEOUDRUWIKVGIO-UHFFFAOYSA-N 0 0 184.202 1.638 50 30 ADEARN O=C1C=C(Cl)CCC1 20160223 171037971 /nfs/dbraw/zinc/03/79/71/171037971.db2.gz HGTXPEOKLIDWIK-UHFFFAOYSA-N 0 0 130.574 1.862 50 30 in-vitro ADEARN N#C[C@@H](N)c1cccc(Cl)c1 20173839 171038016 /nfs/dbraw/zinc/03/80/16/171038016.db2.gz MHUPYXJSGAMNFY-MRVPVSSYSA-N 0 0 166.611 1.863 50 30 in-vitro ADEARN N#C[C@H](N)c1cccc(Cl)c1 20173836 171038042 /nfs/dbraw/zinc/03/80/42/171038042.db2.gz MHUPYXJSGAMNFY-QMMMGPOBSA-N 0 0 166.611 1.863 50 30 in-vitro ADEARN N#C[C@H](N)c1ccccc1Cl 20173603 171038062 /nfs/dbraw/zinc/03/80/62/171038062.db2.gz IGXPRXSVKCDOSK-QMMMGPOBSA-N 0 0 166.611 1.863 50 30 ADEARN N#CCCNCc1ccccn1 20200002 171038088 /nfs/dbraw/zinc/03/80/88/171038088.db2.gz OJFRFZXFVWLMNA-UHFFFAOYSA-N 0 0 161.208 1.085 50 30 in-vitro ADEARN N#C[C@@H](N)c1ccccc1Cl 20173605 171038099 /nfs/dbraw/zinc/03/80/99/171038099.db2.gz IGXPRXSVKCDOSK-MRVPVSSYSA-N 0 0 166.611 1.863 50 30 ADEARN N#C[C@H](N)c1ccc(Cl)cc1 20174085 171038101 /nfs/dbraw/zinc/03/81/01/171038101.db2.gz JAUKOLRHHAJVST-QMMMGPOBSA-N 0 0 166.611 1.863 50 30 in-vitro ADEARN N#CC1(N)CCCCCCC1 20282772 171038316 /nfs/dbraw/zinc/03/83/16/171038316.db2.gz OIDFXMAGNWNQPL-UHFFFAOYSA-N 0 0 152.241 1.952 50 30 ADEARN CC(C)CC(=O)CC#N 20385336 171038396 /nfs/dbraw/zinc/03/83/96/171038396.db2.gz MWTCJTAGNBZWSO-UHFFFAOYSA-N 0 0 125.171 1.515 50 30 in-vitro ADEARN CC[C@@H](C)C(=O)CC#N 20385325 171038449 /nfs/dbraw/zinc/03/84/49/171038449.db2.gz XWIHHAWAPXYFOX-ZCFIWIBFSA-N 0 0 125.171 1.515 50 30 ADEARN N#C[C@@H](N)C1CCCCC1 20282167 171038486 /nfs/dbraw/zinc/03/84/86/171038486.db2.gz CBRUYTAKOYULDK-MRVPVSSYSA-N 0 0 138.214 1.418 50 30 in-vitro ADEARN N#Cc1sc(N)nc1N1CCCC1 20275161 171038506 /nfs/dbraw/zinc/03/85/06/171038506.db2.gz VJRQLXWGDMVSMZ-UHFFFAOYSA-N 0 0 194.263 1.197 50 30 ADEARN N#C[C@H](N)C1CCCCC1 20282163 171038511 /nfs/dbraw/zinc/03/85/11/171038511.db2.gz CBRUYTAKOYULDK-QMMMGPOBSA-N 0 0 138.214 1.418 50 30 in-vitro ADEARN N#Cc1ncccc1C(F)(F)F 20286574 171038581 /nfs/dbraw/zinc/03/85/81/171038581.db2.gz RDEFTHKSTLWCEU-UHFFFAOYSA-N 0 0 172.109 1.972 50 30 in-vitro ADEARN N#C[C@@H](N)Cc1ccccc1 20282705 171038590 /nfs/dbraw/zinc/03/85/90/171038590.db2.gz AVXNAHRDJXOJHT-VIFPVBQESA-N 0 0 146.193 1.080 50 30 in-vitro ADEARN N#C[C@H](N)Cc1ccccc1 20282709 171038633 /nfs/dbraw/zinc/03/86/33/171038633.db2.gz AVXNAHRDJXOJHT-SECBINFHSA-N 0 0 146.193 1.080 50 30 in-vitro ADEARN N#CC1(N)CCCCCC1 20282497 171038675 /nfs/dbraw/zinc/03/86/75/171038675.db2.gz DLMLXRYNXPKPII-UHFFFAOYSA-N 0 0 138.214 1.562 50 30 ADEARN N#CCC(=O)NCc1cccc(F)c1 20473702 171039267 /nfs/dbraw/zinc/03/92/67/171039267.db2.gz XOWWTVMFRJBSHO-UHFFFAOYSA-N 0 0 192.193 1.356 50 30 in-vitro ADEARN COc1ccccc1C1(C=O)CC1 20418052 171039473 /nfs/dbraw/zinc/03/94/73/171039473.db2.gz WBQJOMDQEGZEPN-UHFFFAOYSA-N 0 0 176.215 1.926 50 30 ADEARN N#Cc1c(F)cccc1[N+](=O)[O-] 21304548 171040202 /nfs/dbraw/zinc/04/02/02/171040202.db2.gz DOHMTOMVCPKOEE-UHFFFAOYSA-N 0 0 166.111 1.606 50 30 ADEARN N#C[C@@H](N)c1cccc(F)c1 21949040 171041126 /nfs/dbraw/zinc/04/11/26/171041126.db2.gz MEMUVHAYYFDVIW-MRVPVSSYSA-N 0 0 150.156 1.349 50 30 in-vitro ADEARN CCc1[nH]c(=O)c(C#N)cc1C 21987693 171041187 /nfs/dbraw/zinc/04/11/87/171041187.db2.gz CSVWRICIKRDFBO-UHFFFAOYSA-N 0 0 162.192 1.117 50 30 ADEARN Cc1ccnc(Cl)c1C#N 21982050 171041219 /nfs/dbraw/zinc/04/12/19/171041219.db2.gz BXUFVXSRHLSIMN-UHFFFAOYSA-N 0 0 152.584 1.915 50 30 in-vitro ADEARN N#C[C@@H](N)c1ccc(F)cc1F 21948861 171041281 /nfs/dbraw/zinc/04/12/81/171041281.db2.gz FKLPIKQXWNNKSV-MRVPVSSYSA-N 0 0 168.146 1.488 50 30 in-vitro ADEARN N#Cc1n[nH]nc1-c1ccccc1 22004872 171041289 /nfs/dbraw/zinc/04/12/89/171041289.db2.gz KXACXWLKMFKIHQ-UHFFFAOYSA-N 0 0 170.175 1.343 50 30 ADEARN N#C[C@H](N)c1c(F)cccc1F 21950352 171041331 /nfs/dbraw/zinc/04/13/31/171041331.db2.gz FZQNEGUURRQULT-ZETCQYMHSA-N 0 0 168.146 1.488 50 30 ADEARN N#C[C@@H](N)c1ccsc1 21950033 171041346 /nfs/dbraw/zinc/04/13/46/171041346.db2.gz JGVBAZCHRMIVLP-ZCFIWIBFSA-N 0 0 138.195 1.271 50 30 in-vitro ADEARN N#Cc1c(F)cc(C=O)cc1F 21982565 171041356 /nfs/dbraw/zinc/04/13/56/171041356.db2.gz TUOLCSUKMUVDOE-UHFFFAOYSA-N 0 0 167.114 1.649 50 30 in-vitro ADEARN N#C[C@H](N)c1ccsc1 21950032 171041363 /nfs/dbraw/zinc/04/13/63/171041363.db2.gz JGVBAZCHRMIVLP-LURJTMIESA-N 0 0 138.195 1.271 50 30 in-vitro ADEARN N#C[C@H](N)c1cccc(F)c1 21949038 171041377 /nfs/dbraw/zinc/04/13/77/171041377.db2.gz MEMUVHAYYFDVIW-QMMMGPOBSA-N 0 0 150.156 1.349 50 30 in-vitro ADEARN N#C[C@H](N)c1ccc(F)cc1F 21948860 171041406 /nfs/dbraw/zinc/04/14/06/171041406.db2.gz FKLPIKQXWNNKSV-QMMMGPOBSA-N 0 0 168.146 1.488 50 30 in-vitro ADEARN N#C[C@@H](N)c1c(F)cccc1F 21950354 171041463 /nfs/dbraw/zinc/04/14/63/171041463.db2.gz FZQNEGUURRQULT-SSDOTTSWSA-N 0 0 168.146 1.488 50 30 ADEARN N#C[C@@H](N)c1ccc(F)c(F)c1 22217889 171041700 /nfs/dbraw/zinc/04/17/00/171041700.db2.gz ZGIGPLHROHZCPO-MRVPVSSYSA-N 0 0 168.146 1.488 50 30 in-vitro ADEARN N#C[C@H](N)c1ccc(F)c(F)c1 22217886 171041717 /nfs/dbraw/zinc/04/17/17/171041717.db2.gz ZGIGPLHROHZCPO-QMMMGPOBSA-N 0 0 168.146 1.488 50 30 in-vitro ADEARN NC1=CC(=O)C[C@H](c2ccco2)C1 22126783 171041733 /nfs/dbraw/zinc/04/17/33/171041733.db2.gz GCCVDWMQBDFSNA-SSDOTTSWSA-N 0 0 177.203 1.569 50 30 ADEARN NC1=CC(=O)C[C@@H](c2ccco2)C1 22126780 171041775 /nfs/dbraw/zinc/04/17/75/171041775.db2.gz GCCVDWMQBDFSNA-ZETCQYMHSA-N 0 0 177.203 1.569 50 30 ADEARN Cc1ccc(C#N)cc1O 22114923 171041979 /nfs/dbraw/zinc/04/19/79/171041979.db2.gz UXNPMDKLHYMKBZ-UHFFFAOYSA-N 0 0 133.150 1.572 50 30 in-vitro ADEARN N#Cc1ccc([C@H](N)C#N)cc1 22221324 171042080 /nfs/dbraw/zinc/04/20/80/171042080.db2.gz LPNCFEYGENCIMT-SECBINFHSA-N 0 0 157.176 1.082 50 30 ADEARN N#Cc1ccc([C@@H](N)C#N)cc1 22221322 171042127 /nfs/dbraw/zinc/04/21/27/171042127.db2.gz LPNCFEYGENCIMT-VIFPVBQESA-N 0 0 157.176 1.082 50 30 ADEARN N#Cc1n[nH]c2c1CCCC2 24732293 171044023 /nfs/dbraw/zinc/04/40/23/171044023.db2.gz VJSJHHQOFGODAH-UHFFFAOYSA-N 0 0 147.181 1.160 50 30 in-vitro ADEARN O=C1C=Cc2ccccc21 25941723 171044135 /nfs/dbraw/zinc/04/41/35/171044135.db2.gz SNWQUNCRDLUDEX-UHFFFAOYSA-N 0 0 130.146 1.896 50 30 in-vitro ADEARN N#Cc1c(N)sc2c1CCCC2=O 26545039 171044850 /nfs/dbraw/zinc/04/48/50/171044850.db2.gz XMZNDMVUUNFZEB-UHFFFAOYSA-N 0 0 192.243 1.721 50 30 ADEARN N#Cc1ccc2oc(=O)[nH]c2c1 26742571 171045875 /nfs/dbraw/zinc/04/58/75/171045875.db2.gz HGIWVOWYATXMHJ-UHFFFAOYSA-N 0 0 160.132 1.405 50 30 in-vitro ADEARN N#Cc1ccc2c(C=O)c[nH]c2c1 26894165 171046148 /nfs/dbraw/zinc/04/61/48/171046148.db2.gz KCNWLZZKKCXGOC-UHFFFAOYSA-N 0 0 170.171 1.852 50 30 in-vitro ADEARN N#Cc1c(N)cn2ccccc12 28047615 171047398 /nfs/dbraw/zinc/04/73/98/171047398.db2.gz XXPJGCRDTIPKJP-UHFFFAOYSA-N 0 0 157.176 1.393 50 30 in-vitro ADEARN CC#C[C@H](O)Cc1ccccc1 3091478 171047766 /nfs/dbraw/zinc/04/77/66/171047766.db2.gz HNWQOTRIICUPFW-NSHDSACASA-N 0 0 160.216 1.613 50 30 ADEARN CC#C[C@@H](O)Cc1ccccc1 3091479 171047818 /nfs/dbraw/zinc/04/78/18/171047818.db2.gz HNWQOTRIICUPFW-LLVKDONJSA-N 0 0 160.216 1.613 50 30 ADEARN CO[C@@H](C)CCOC(=O)CCS 31392992 171048345 /nfs/dbraw/zinc/04/83/45/171048345.db2.gz APWBGRBFKMJPLW-ZETCQYMHSA-N 0 0 192.280 1.275 50 30 in-vitro ADEARN N#Cc1sc2ncccc2c1N 30822744 171048346 /nfs/dbraw/zinc/04/83/46/171048346.db2.gz ZQNCIBNZNGNNOL-UHFFFAOYSA-N 0 0 175.216 1.750 50 30 ADEARN CC#Cc1cc(C)n(C)n1 67630926 171048363 /nfs/dbraw/zinc/04/83/63/171048363.db2.gz SMIPKHYHNAXDSM-UHFFFAOYSA-N 0 0 134.182 1.100 50 30 ADEARN N#Cc1ccc(-c2cccnc2)[n-]c1=O 30822741 171048381 /nfs/dbraw/zinc/04/83/81/171048381.db2.gz AIQNTPHAHIXCJG-QMMMGPOBSA-N 0 0 197.197 1.107 50 30 ADEARN N#CCCN(CCC#N)CCC#N 31308671 171048511 /nfs/dbraw/zinc/04/85/11/171048511.db2.gz FYYPYNRGACGNNN-UHFFFAOYSA-N 0 0 176.223 1.029 50 30 ADEARN COc1ccc2[nH]cc(/C=N/O)c2c1 32095825 171049676 /nfs/dbraw/zinc/04/96/76/171049676.db2.gz XSKYWVMEHIFNCR-WUXMJOGZSA-N 0 0 190.202 1.985 50 30 ADEARN O[C@@H](CS)c1ccccc1 32625175 171050289 /nfs/dbraw/zinc/05/02/89/171050289.db2.gz GADYZKYNBSDWMQ-QMMMGPOBSA-N 0 0 154.234 1.650 50 30 in-vitro ADEARN N#Cc1ccc2cc[nH]c(=O)c2c1 33358950 171050317 /nfs/dbraw/zinc/05/03/17/171050317.db2.gz HGGJDPGZCATJNC-UHFFFAOYSA-N 0 0 170.171 1.400 50 30 ADEARN N#Cc1cccc(-c2nnco2)c1 32625170 171050445 /nfs/dbraw/zinc/05/04/45/171050445.db2.gz MPMGZKCEZMMXMY-UHFFFAOYSA-N 0 0 171.159 1.608 50 30 ADEARN N#Cc1ccc2c(=O)[nH]ccc2c1 33358965 171050518 /nfs/dbraw/zinc/05/05/18/171050518.db2.gz CYMWXJNXVVCPRZ-UHFFFAOYSA-N 0 0 170.171 1.400 50 30 in-vitro ADEARN N#Cc1c(N)sc2c1CCSC2 32233585 171050533 /nfs/dbraw/zinc/05/05/33/171050533.db2.gz FIVRDZOZCYROTQ-UHFFFAOYSA-N 0 0 196.300 1.991 50 30 ADEARN CC1(C)OCC[C@@H]1C=O 33369647 171050702 /nfs/dbraw/zinc/05/07/02/171050702.db2.gz QQQAKNMUMVKEMS-ZCFIWIBFSA-N 0 0 128.171 1.000 50 30 ADEARN N#CCCNc1ccccc1[N+](=O)[O-] 33432820 171051252 /nfs/dbraw/zinc/05/12/52/171051252.db2.gz ZQKFBSKOWZERDS-UHFFFAOYSA-N 0 0 191.190 1.920 50 30 in-vitro ADEARN C=CC(=O)C(C)(C)C 33505710 171051324 /nfs/dbraw/zinc/05/13/24/171051324.db2.gz MUOKXXOKLLKNIE-UHFFFAOYSA-N 0 0 112.172 1.788 50 30 in-vitro ADEARN N#CCC(=O)c1ccncc1 33414753 171051776 /nfs/dbraw/zinc/05/17/76/171051776.db2.gz PPBAZOANEQPCKG-UHFFFAOYSA-N 0 0 146.149 1.178 50 30 in-vitro ADEARN CC(=O)OCC[C@H](C)S 33952584 171052294 /nfs/dbraw/zinc/05/22/94/171052294.db2.gz GMXSGLCDVHHWIB-YFKPBYRVSA-N 0 0 148.227 1.258 50 30 ADEARN N#Cc1c(N)cccc1Br 33966277 171052321 /nfs/dbraw/zinc/05/23/21/171052321.db2.gz ZKZYTSGUONPOPF-UHFFFAOYSA-N 0 0 197.035 1.903 50 30 in-vitro ADEARN N#Cc1ccc2oc(=O)ccc2c1 33952309 171052366 /nfs/dbraw/zinc/05/23/66/171052366.db2.gz MCSNBULGQKALQK-UHFFFAOYSA-N 0 0 171.155 1.665 50 30 ADEARN CCOC(=O)C[C@@H](C)S 33975162 171052386 /nfs/dbraw/zinc/05/23/86/171052386.db2.gz FPBCNQQYLDBWMH-RXMQYKEDSA-N 0 0 148.227 1.258 50 30 endogenous,in-man ADEARN CC(=O)OCC[C@@H](C)S 33952585 171052528 /nfs/dbraw/zinc/05/25/28/171052528.db2.gz GMXSGLCDVHHWIB-RXMQYKEDSA-N 0 0 148.227 1.258 50 30 ADEARN C=C[C@@H](C#N)O[C@@H](C)OCC 34111957 171052771 /nfs/dbraw/zinc/05/27/71/171052771.db2.gz DKWKABSGUBNNFI-YUMQZZPRSA-N 0 0 155.197 1.464 50 30 ADEARN N#Cc1ccc2cc(CO)[nH]c2c1 34091271 171052858 /nfs/dbraw/zinc/05/28/58/171052858.db2.gz ICEFKSYRAATNAU-UHFFFAOYSA-N 0 0 172.187 1.532 50 30 ADEARN N/C(=N/O)c1cccc2ccccc12 34122252 171052921 /nfs/dbraw/zinc/05/29/21/171052921.db2.gz XCCXRWMQIFDSFC-UHFFFAOYSA-N 0 0 186.214 1.934 50 30 in-vitro ADEARN C=C[C@@H](C#N)O[C@H](C)OCC 34111956 171053002 /nfs/dbraw/zinc/05/30/02/171053002.db2.gz DKWKABSGUBNNFI-SFYZADRCSA-N 0 0 155.197 1.464 50 30 ADEARN C[C@H]1CC[C@@H](C#N)C1 34128194 171053087 /nfs/dbraw/zinc/05/30/87/171053087.db2.gz KJGOFSOLQOWBSX-NKWVEPMBSA-N 0 0 109.172 1.946 50 30 in-vitro ADEARN N#Cc1ccccc1CO 34109289 171053101 /nfs/dbraw/zinc/05/31/01/171053101.db2.gz NWRXEGKWQXAEHC-UHFFFAOYSA-N 0 0 133.150 1.051 50 30 in-vitro ADEARN N#Cc1ncc(N)cc1C(F)(F)F 34080370 171053137 /nfs/dbraw/zinc/05/31/37/171053137.db2.gz WLMSCOVORZUSNW-UHFFFAOYSA-N 0 0 187.124 1.554 50 30 ADEARN N#CC1(c2ccc(N)cc2)CC1 34164078 171053201 /nfs/dbraw/zinc/05/32/01/171053201.db2.gz JTMAWZMLYUMWKL-UHFFFAOYSA-N 0 0 158.204 1.824 50 30 in-vitro ADEARN CC1(C#N)CCC(=O)CC1 34253095 171053881 /nfs/dbraw/zinc/05/38/81/171053881.db2.gz DDSBNJVJUCCGNO-UHFFFAOYSA-N 0 0 137.182 1.659 50 30 in-vitro ADEARN N#Cc1nc2ccc(N)cc2s1 34239041 171054174 /nfs/dbraw/zinc/05/41/74/171054174.db2.gz ZOHSEULTWOYIMS-UHFFFAOYSA-N 0 0 175.216 1.750 50 30 in-vitro ADEARN Cc1ccc(C#N)cc1C#N 34179311 171054197 /nfs/dbraw/zinc/05/41/97/171054197.db2.gz KWSRDTCYJMRAAD-UHFFFAOYSA-N 0 0 142.161 1.738 50 30 ADEARN C#Cc1cccnc1C 34310315 171054615 /nfs/dbraw/zinc/05/46/15/171054615.db2.gz QWIFZJLXMLPGCA-UHFFFAOYSA-N 0 0 117.151 1.371 50 30 ADEARN N#CC1(N)Cc2ccccc2C1 34423358 171054917 /nfs/dbraw/zinc/05/49/17/171054917.db2.gz NLFJADHOLXACJJ-UHFFFAOYSA-N 0 0 158.204 1.006 50 30 ADEARN N#Cc1sccc1N 34539633 171055563 /nfs/dbraw/zinc/05/55/63/171055563.db2.gz MCAYHCFAVOLZLO-UHFFFAOYSA-N 0 0 124.168 1.202 50 30 in-vitro ADEARN N#Cc1ccc([C@H]2[NH2+]CCS2)cc1 34484657 171056009 /nfs/dbraw/zinc/05/60/09/171056009.db2.gz BSLYORCAGNIGOR-JTQLQIEISA-N 0 0 190.271 1.893 50 30 in-vitro ADEARN N#Cc1ccc([C@@H]2[NH2+]CCS2)cc1 34484656 171056026 /nfs/dbraw/zinc/05/60/26/171056026.db2.gz BSLYORCAGNIGOR-SNVBAGLBSA-N 0 0 190.271 1.893 50 30 in-vitro ADEARN N#CC1(CO)CCCCC1 34588653 171056296 /nfs/dbraw/zinc/05/62/96/171056296.db2.gz OTFFQLYIFZDRRJ-UHFFFAOYSA-N 0 0 139.198 1.453 50 30 in-vitro ADEARN C=CC(=O)C=C(C)C 34573247 171056740 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C#CCCNC(=O)Nc1ccccc1 69792003 171058270 /nfs/dbraw/zinc/05/82/70/171058270.db2.gz FONOIVYXYJGRCA-UHFFFAOYSA-N 0 0 188.230 1.831 50 30 ADEARN C#CCCNC(=O)CCC=C 69791893 171058295 /nfs/dbraw/zinc/05/82/95/171058295.db2.gz SVFKATVYEIQTKV-UHFFFAOYSA-N 0 0 151.209 1.092 50 30 ADEARN C#CCCNC(=O)/C=C/c1ccco1 69791877 171058371 /nfs/dbraw/zinc/05/83/71/171058371.db2.gz RLIVMOOVDCPDKU-VOTSOKGWSA-N 0 0 189.214 1.432 50 30 ADEARN N#CCCC1CCOCC1 35322920 171058984 /nfs/dbraw/zinc/05/89/84/171058984.db2.gz XYLUJUUYJXUWEW-UHFFFAOYSA-N 0 0 139.198 1.717 50 30 in-vitro ADEARN CC(=O)Nc1cccc(F)c1C#N 36139128 171060129 /nfs/dbraw/zinc/06/01/29/171060129.db2.gz YFVFTRGWSNJEMC-UHFFFAOYSA-N 0 0 178.166 1.656 50 30 ADEARN CC(=O)Nc1cc(C)nn1CCC#N 36378519 171060530 /nfs/dbraw/zinc/06/05/30/171060530.db2.gz IETHPFHBAVOFJD-UHFFFAOYSA-N 0 0 192.222 1.064 50 30 in-vitro ADEARN C#CCCNC(=O)/C=C/c1ccccc1 70247121 171060725 /nfs/dbraw/zinc/06/07/25/171060725.db2.gz YUIQVKCDEDAXDO-MDZDMXLPSA-N 0 0 199.253 1.839 50 30 ADEARN N#Cc1c(F)cccc1OCCO 36306436 171060866 /nfs/dbraw/zinc/06/08/66/171060866.db2.gz VEQGVQZNTJZLGE-UHFFFAOYSA-N 0 0 181.166 1.068 50 30 ADEARN SC1CCOCC1 36306301 171060957 /nfs/dbraw/zinc/06/09/57/171060957.db2.gz HDEOKHIQTDMWTQ-UHFFFAOYSA-N 0 0 118.201 1.095 50 30 in-vitro ADEARN COC1(C#N)CCCCC1 36455627 171061414 /nfs/dbraw/zinc/06/14/14/171061414.db2.gz SOQLZFRLDXMIES-UHFFFAOYSA-N 0 0 139.198 1.859 50 30 in-vitro ADEARN C#Cc1ccccc1CC#N 36533565 171061711 /nfs/dbraw/zinc/06/17/11/171061711.db2.gz VDVFSYRSXPIWFX-UHFFFAOYSA-N 0 0 141.173 1.734 50 30 ADEARN N#Cc1ccccc1OCCCO 36922945 171062309 /nfs/dbraw/zinc/06/23/09/171062309.db2.gz KKTVUJBNEWTVQK-UHFFFAOYSA-N 0 0 177.203 1.319 50 30 in-vitro ADEARN CN(C)c1ccc(C#N)cc1F 36886598 171062538 /nfs/dbraw/zinc/06/25/38/171062538.db2.gz UOHZUGYMWIKXBN-UHFFFAOYSA-N 0 0 164.183 1.763 50 30 in-vitro ADEARN N#C[C@H](N)c1cc(F)ccc1F 37225756 171062937 /nfs/dbraw/zinc/06/29/37/171062937.db2.gz KHFQZWKSHNKHJN-QMMMGPOBSA-N 0 0 168.146 1.488 50 30 ADEARN C#CCCNC(=O)Nc1cccs1 70640788 171063230 /nfs/dbraw/zinc/06/32/30/171063230.db2.gz VWIQTSHPKUXBEG-UHFFFAOYSA-N 0 0 194.259 1.893 50 30 ADEARN C#CCCNC(=O)CCCC 70534837 171063292 /nfs/dbraw/zinc/06/32/92/171063292.db2.gz VLZZJXOSSAEATF-UHFFFAOYSA-N 0 0 153.225 1.316 50 30 ADEARN N#C[C@@H](N)c1cc(F)ccc1F 37225755 171063295 /nfs/dbraw/zinc/06/32/95/171063295.db2.gz KHFQZWKSHNKHJN-MRVPVSSYSA-N 0 0 168.146 1.488 50 30 ADEARN C#CCCNC(=O)NC(CC)CC 70640795 171063325 /nfs/dbraw/zinc/06/33/25/171063325.db2.gz RKHCMBRNGODWPA-UHFFFAOYSA-N 0 0 182.267 1.498 50 30 ADEARN CNc1ccc(C#N)cc1F 37412526 171063778 /nfs/dbraw/zinc/06/37/78/171063778.db2.gz SNOXQSJLHWBCBF-UHFFFAOYSA-N 0 0 150.156 1.739 50 30 in-vitro ADEARN N#CC1(N2CCCC2)CCOCC1 37355559 171064328 /nfs/dbraw/zinc/06/43/28/171064328.db2.gz HCBNNXSNPDALJJ-UHFFFAOYSA-N 0 0 180.251 1.155 50 30 in-vitro ADEARN N#CC1(NC2CC2)CCC1 37466222 171064330 /nfs/dbraw/zinc/06/43/30/171064330.db2.gz AYBHVGVDTBYZRR-UHFFFAOYSA-N 0 0 136.198 1.185 50 30 in-vitro ADEARN C#Cc1ccnc(Cl)c1 37593997 171064802 /nfs/dbraw/zinc/06/48/02/171064802.db2.gz DLEWWBKXDRBGRF-UHFFFAOYSA-N 0 0 137.569 1.716 50 30 in-vitro ADEARN N#Cc1ccc([N+](=O)[O-])c(N)c1 37593970 171065111 /nfs/dbraw/zinc/06/51/11/171065111.db2.gz VKQPDHKSUIHUDF-UHFFFAOYSA-N 0 0 163.136 1.049 50 30 ADEARN N#Cc1ccc2c(c1)OCCCO2 37674864 171065442 /nfs/dbraw/zinc/06/54/42/171065442.db2.gz LBBHMAIGNHBFAL-UHFFFAOYSA-N 0 0 175.187 1.720 50 30 ADEARN CC(=O)OC(C)(C)CCC=O 71602805 171065574 /nfs/dbraw/zinc/06/55/74/171065574.db2.gz CCVZQYSFWDNPSH-UHFFFAOYSA-N 0 0 158.197 1.307 50 30 in-vitro ADEARN Cc1ccccc1SC/C(N)=N/O 37665790 171065892 /nfs/dbraw/zinc/06/58/92/171065892.db2.gz OKKLCKGQAJFDFO-UHFFFAOYSA-N 0 0 196.275 1.834 50 30 ADEARN N#CC12CCCN1CCC2 75525312 171067117 /nfs/dbraw/zinc/06/71/17/171067117.db2.gz DZPUBMXGEQJERB-UHFFFAOYSA-N 0 0 136.198 1.138 50 30 in-vitro ADEARN N#Cc1nccc2c1CCCC2 75543799 171067248 /nfs/dbraw/zinc/06/72/48/171067248.db2.gz CZPYOWGKJLSDSO-UHFFFAOYSA-N 0 0 158.204 1.832 50 30 ADEARN N#Cc1c(N)oc2c1C(=O)CCC2 76193927 171067960 /nfs/dbraw/zinc/06/79/60/171067960.db2.gz KMWCOOUJHILMAK-UHFFFAOYSA-N 0 0 176.175 1.252 50 30 ADEARN N#CCC1CCC2(CC1)OCCO2 38416208 171069096 /nfs/dbraw/zinc/06/90/96/171069096.db2.gz BLIRGGYUBXDIHJ-UHFFFAOYSA-N 0 0 181.235 1.833 50 30 in-vitro ADEARN CCOC(=O)Cc1cccc(C#N)c1 38350595 171069109 /nfs/dbraw/zinc/06/91/09/171069109.db2.gz TVYAQKQOSLTGQB-UHFFFAOYSA-N 0 0 189.214 1.664 50 30 in-vitro ADEARN CC(=O)/C=C/c1ccccn1 38312175 171069279 /nfs/dbraw/zinc/06/92/79/171069279.db2.gz JUISYXGZHYDPNI-AATRIKPKSA-N 0 0 147.177 1.684 50 30 in-vitro ADEARN CC(=O)C#Cc1ccccc1C 196354819 171069314 /nfs/dbraw/zinc/06/93/14/171069314.db2.gz FIBAEXNHTRTQQW-UHFFFAOYSA-N 0 0 158.200 1.936 50 30 ADEARN N#Cc1nc2ccccc2o1 38301449 171069385 /nfs/dbraw/zinc/06/93/85/171069385.db2.gz WELHBLLMEXKKEH-UHFFFAOYSA-N 0 0 144.133 1.699 50 30 in-vitro ADEARN Cc1ccc(C#N)c(N2CCCC2)n1 38342417 171069406 /nfs/dbraw/zinc/06/94/06/171069406.db2.gz GABFCISJCPSYJX-UHFFFAOYSA-N 0 0 187.246 1.862 50 30 in-vitro ADEARN CS/C(=N/C#N)N1CCCCC1 38434434 171069465 /nfs/dbraw/zinc/06/94/65/171069465.db2.gz KLOSDVJYAKSLIZ-CSKARUKUSA-N 0 0 183.280 1.672 50 30 ADEARN N#Cc1c(N)cccc1[N+](=O)[O-] 38540047 171069942 /nfs/dbraw/zinc/06/99/42/171069942.db2.gz FEEQTCIVZQOKMJ-UHFFFAOYSA-N 0 0 163.136 1.049 50 30 in-vitro ADEARN N#Cc1c(F)c(N)cc(F)c1F 38523179 171069991 /nfs/dbraw/zinc/06/99/91/171069991.db2.gz MYXZQXUTVGQSLG-UHFFFAOYSA-N 0 0 172.109 1.558 50 30 ADEARN C1COC2(CCC3(CC2)CO3)O1 38846183 171070594 /nfs/dbraw/zinc/07/05/94/171070594.db2.gz XZFZQFOSWXYHDU-UHFFFAOYSA-N 0 0 170.208 1.073 50 30 ADEARN N#CCC1CCC(=O)CC1 38915877 171070784 /nfs/dbraw/zinc/07/07/84/171070784.db2.gz YFHHJMBGGMKSSE-UHFFFAOYSA-N 0 0 137.182 1.659 50 30 in-vitro ADEARN N#CC1(c2ccncc2)CC1 39050633 171071263 /nfs/dbraw/zinc/07/12/63/171071263.db2.gz RKEQZTDFYYFHNZ-UHFFFAOYSA-N 0 0 144.177 1.637 50 30 in-vitro ADEARN N#CC1(c2ccccn2)CC1 39051193 171071422 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N#CCCNC(=O)c1ccc(O)cc1 54156735 171098563 /nfs/dbraw/zinc/09/85/63/171098563.db2.gz AKQMWBVMAPIGSL-UHFFFAOYSA-N 0 0 190.202 1.036 50 30 ADEARN N#Cc1nccnc1Br 54378496 171099399 /nfs/dbraw/zinc/09/93/99/171099399.db2.gz NAPIQNUAYLKBHM-UHFFFAOYSA-N 0 0 183.996 1.111 50 30 ADEARN N#Cc1ccc2ocnc2c1 57218478 171099798 /nfs/dbraw/zinc/09/97/98/171099798.db2.gz XQDAKZJVIKDSCF-UHFFFAOYSA-N 0 0 144.133 1.699 50 30 in-vitro ADEARN N#CC1(C(F)(F)F)CC1 57218876 171100166 /nfs/dbraw/zinc/10/01/66/171100166.db2.gz VZQMRRQNVCBXHM-UHFFFAOYSA-N 0 0 135.088 1.852 50 30 ADEARN Cc1ccc(C#N)[nH]1 59270626 171101529 /nfs/dbraw/zinc/10/15/29/171101529.db2.gz LHTWORABVYVKEC-UHFFFAOYSA-N 0 0 106.128 1.195 50 30 in-vitro ADEARN N#CCCNCCC(F)(F)F 59313313 171101534 /nfs/dbraw/zinc/10/15/34/171101534.db2.gz CPCMSNMGEMRMFF-UHFFFAOYSA-N 0 0 166.146 1.442 50 30 in-vitro ADEARN N#CC(=O)c1ccccc1 59212891 171101886 /nfs/dbraw/zinc/10/18/86/171101886.db2.gz GJQBHOAJJGIPRH-UHFFFAOYSA-N 0 0 131.134 1.393 50 30 in-vitro ADEARN N#Cc1ccc2oc(N)nc2c1 59750463 171102109 /nfs/dbraw/zinc/10/21/09/171102109.db2.gz VJOPQWZOQSYBLS-UHFFFAOYSA-N 0 0 159.148 1.282 50 30 ADEARN N#Cc1c(F)cccc1-n1cccn1 62567387 171102739 /nfs/dbraw/zinc/10/27/39/171102739.db2.gz KNFPQQIDCFANMW-UHFFFAOYSA-N 0 0 187.177 1.883 50 30 ADEARN C=CCCCCC[C@H]([NH3+])C(=O)[O-] 61957887 171102818 /nfs/dbraw/zinc/10/28/18/171102818.db2.gz LKMSSWRWDBZUFC-QMMMGPOBSA-N 0 0 171.240 1.535 50 30 ADEARN C[S@@](=O)CCCCC#N 62238300 171103049 /nfs/dbraw/zinc/10/30/49/171103049.db2.gz FGYQUFZANKOISC-VIFPVBQESA-N 0 0 145.227 1.059 50 30 ADEARN SCCCNc1ncccn1 62151952 171103074 /nfs/dbraw/zinc/10/30/74/171103074.db2.gz ZHKFYGOHFHQWSI-UHFFFAOYSA-N 0 0 169.253 1.208 50 30 ADEARN N#Cc1ccc2nccnc2c1 62351308 171103221 /nfs/dbraw/zinc/10/32/21/171103221.db2.gz IFIJAECRUMYOAH-UHFFFAOYSA-N 0 0 155.160 1.501 50 30 in-vitro ADEARN N#C[C@@H](CO)Cc1ccccc1 63064072 171103478 /nfs/dbraw/zinc/10/34/78/171103478.db2.gz SHUVNTUSGZCKAQ-JTQLQIEISA-N 0 0 161.204 1.361 50 30 ADEARN 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179.129 1.713 50 30 in-vitro ADEARN N#Cc1ccc2ncc(C=O)n2c1 68575099 171104925 /nfs/dbraw/zinc/10/49/25/171104925.db2.gz YSLAWDMCNJBCGA-UHFFFAOYSA-N 0 0 171.159 1.018 50 30 in-vitro ADEARN N#Cc1cccc(-n2cccn2)n1 68576293 171104962 /nfs/dbraw/zinc/10/49/62/171104962.db2.gz BLXJHROZIGSIQS-UHFFFAOYSA-N 0 0 170.175 1.139 50 30 in-vitro ADEARN O=C1C=C(N2CC2)C(=O)c2ccccc21 3122305 171105045 /nfs/dbraw/zinc/10/50/45/171105045.db2.gz LJQJTPSKVRNQSI-UHFFFAOYSA-N 0 0 199.209 1.265 50 30 ADEARN N#Cc1cccc(-n2ccnc2)n1 68577208 171105100 /nfs/dbraw/zinc/10/51/00/171105100.db2.gz LXSRFQHOHPCJDC-UHFFFAOYSA-N 0 0 170.175 1.139 50 30 in-vitro ADEARN N#CCCCOc1ccccn1 68576473 171105313 /nfs/dbraw/zinc/10/53/13/171105313.db2.gz GJZRKLRIRZHNCQ-UHFFFAOYSA-N 0 0 162.192 1.764 50 30 in-vitro ADEARN CCO/C=C/C(C)=O 70159884 171105479 /nfs/dbraw/zinc/10/54/79/171105479.db2.gz ZUSVCKYTCMDOOP-SNAWJCMRSA-N 0 0 114.144 1.126 50 30 ADEARN N#C[C@@H]1CC(=O)N(CC2CCC2)C1 70051579 171105525 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in-vitro ADEARN N#CCCCc1cn[nH]c1 72209614 171110269 /nfs/dbraw/zinc/11/02/69/171110269.db2.gz KHHKEMLYAJSQJT-UHFFFAOYSA-N 0 0 135.170 1.256 50 30 ADEARN CO[C@@H](C#N)c1ccc([N+](=O)[O-])cc1 72312139 171110654 /nfs/dbraw/zinc/11/06/54/171110654.db2.gz QNSXWUOFERDYRW-VIFPVBQESA-N 0 0 192.174 1.806 50 30 in-vitro ADEARN N#CCCOCC(F)F 72265862 171110677 /nfs/dbraw/zinc/11/06/77/171110677.db2.gz ILHGGPWCYULXAZ-UHFFFAOYSA-N 0 0 135.113 1.182 50 30 in-vitro ADEARN N#Cc1nc(-c2ccncc2)[nH]c1C#N 72284275 171110727 /nfs/dbraw/zinc/11/07/27/171110727.db2.gz XCXUKZHRUZJBCO-UHFFFAOYSA-N 0 0 195.185 1.215 50 30 ADEARN CN(C)[C@@H](C#N)c1cc[nH]c1 72284438 171111207 /nfs/dbraw/zinc/11/12/07/171111207.db2.gz IIJVWWMUVFDXAH-QMMMGPOBSA-N 0 0 149.197 1.141 50 30 in-vitro ADEARN N#CC1(c2ccccc2)CC(=O)C1 72232837 171111297 /nfs/dbraw/zinc/11/12/97/171111297.db2.gz KGKZWWPKRDPAHQ-UHFFFAOYSA-N 0 0 171.199 1.811 50 30 in-vitro ADEARN CS/C(=N\C#N)N1CCCC1 73738463 171111539 /nfs/dbraw/zinc/11/15/39/171111539.db2.gz 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in-vitro ADEARN N#Cc1cccc(-c2c[nH]nn2)c1 85210733 171131417 /nfs/dbraw/zinc/13/14/17/171131417.db2.gz WTEOJKCYXGSBQC-UHFFFAOYSA-N 0 0 170.175 1.343 50 30 ADEARN CN(C)c1cnccc1C#N 84426514 171131422 /nfs/dbraw/zinc/13/14/22/171131422.db2.gz HEIJVRLSSWPBDG-UHFFFAOYSA-N 0 0 147.181 1.019 50 30 in-vitro ADEARN CO[C@@H](C#N)C(C)C 85090966 171131450 /nfs/dbraw/zinc/13/14/50/171131450.db2.gz GCSRYTQWKGSJBT-LURJTMIESA-N 0 0 113.160 1.181 50 30 in-vitro ADEARN N#Cc1ccc2ncccc2n1 85224834 171131507 /nfs/dbraw/zinc/13/15/07/171131507.db2.gz DCTWMSNLQFUZPF-UHFFFAOYSA-N 0 0 155.160 1.501 50 30 ADEARN COC1(C#N)CCCC1 85090807 171131527 /nfs/dbraw/zinc/13/15/27/171131527.db2.gz AIQQWPIHPKNKDO-UHFFFAOYSA-N 0 0 125.171 1.469 50 30 in-vitro ADEARN CC1(C#N)CCC(O)CC1 84426133 171131597 /nfs/dbraw/zinc/13/15/97/171131597.db2.gz FMNOPHVZUCKHFN-UHFFFAOYSA-N 0 0 139.198 1.451 50 30 in-vitro ADEARN CO[C@@H](C#N)Cc1ccccc1 85091015 171131639 /nfs/dbraw/zinc/13/16/39/171131639.db2.gz GGUDJFPKTKWDDA-SNVBAGLBSA-N 0 0 161.204 1.768 50 30 ADEARN N#Cc1ccc(OCC(F)F)nc1 84425414 171131680 /nfs/dbraw/zinc/13/16/80/171131680.db2.gz OZYSXUHCBUCOJY-UHFFFAOYSA-N 0 0 184.145 1.597 50 30 ADEARN N#Cc1ccc2c(c1)OCCN2 84766738 171131778 /nfs/dbraw/zinc/13/17/78/171131778.db2.gz KUAQDDWUSDXYKD-UHFFFAOYSA-N 0 0 160.176 1.363 50 30 in-vitro ADEARN CC(C)CC(=O)C#N 86051863 171132162 /nfs/dbraw/zinc/13/21/62/171132162.db2.gz UYCTVHPXUZNWSQ-UHFFFAOYSA-N 0 0 111.144 1.125 50 30 ADEARN N#CC1(c2ccncc2)CCOCC1 85652893 171132183 /nfs/dbraw/zinc/13/21/83/171132183.db2.gz DKZGCZXGMCNGIX-UHFFFAOYSA-N 0 0 188.230 1.653 50 30 ADEARN CC(=O)/C=C/c1ccc(C)cn1 88135431 171133341 /nfs/dbraw/zinc/13/33/41/171133341.db2.gz PMWPKZKKSLTHPE-GQCTYLIASA-N 0 0 161.204 1.992 50 30 ADEARN N#Cc1ccc2c(n1)CCCC2 88613825 171133351 /nfs/dbraw/zinc/13/33/51/171133351.db2.gz HWVIKBAAKYHVHW-UHFFFAOYSA-N 0 0 158.204 1.832 50 30 in-vitro ADEARN O=C1C=Cc2ccccc2OC1 90648178 171134342 /nfs/dbraw/zinc/13/43/42/171134342.db2.gz AUXWDVCAVGNSQH-UHFFFAOYSA-N 0 0 160.172 1.661 50 30 in-vitro ADEARN N#Cc1ccc2c(c1)OCCC2=O 91305614 171134354 /nfs/dbraw/zinc/13/43/54/171134354.db2.gz XLPCNXPFUOBSES-UHFFFAOYSA-N 0 0 173.171 1.523 50 30 in-vitro ADEARN N#Cc1ccc2nc(Cl)cn2c1 91692200 171134387 /nfs/dbraw/zinc/13/43/87/171134387.db2.gz UIMAAJCAUDUELE-UHFFFAOYSA-N 0 0 177.594 1.859 50 30 in-vitro ADEARN NC1=CC(=O)CC2(CCC2)C1 91691809 171134642 /nfs/dbraw/zinc/13/46/42/171134642.db2.gz SABZYAFPBOUXLP-UHFFFAOYSA-N 0 0 151.209 1.362 50 30 ADEARN N#Cc1ncc(Cl)cc1N 90568382 171134767 /nfs/dbraw/zinc/13/47/67/171134767.db2.gz MIPHUHMTGIOLGI-UHFFFAOYSA-N 0 0 153.572 1.189 50 30 in-vitro ADEARN C#CC(=O)Cc1ccccc1 34551941 171135326 /nfs/dbraw/zinc/13/53/26/171135326.db2.gz WUZGMAXWGIRPRC-UHFFFAOYSA-N 0 0 144.173 1.431 50 30 in-vitro ADEARN C=CCOC(=O)C1=C(O)CCC1 34599195 171135584 /nfs/dbraw/zinc/13/55/84/171135584.db2.gz JBVYBVWYOSXHFO-SSDOTTSWSA-N 0 0 168.192 1.085 50 30 ADEARN C#C[C@@H](O)c1cccc(F)c1 34539974 171135703 /nfs/dbraw/zinc/13/57/03/171135703.db2.gz 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/nfs/dbraw/zinc/13/63/39/171136339.db2.gz IWRBDUUCHRYGBF-UHFFFAOYSA-N 0 0 159.188 1.478 50 30 ADEARN N#Cc1ccc2c(c1)NC(=O)CCC2 95080208 171136372 /nfs/dbraw/zinc/13/63/72/171136372.db2.gz FQVZGVGNHKZDED-UHFFFAOYSA-N 0 0 186.214 1.833 50 30 in-vitro ADEARN N#Cc1c(O)cnc2ccccc12 95630941 171136654 /nfs/dbraw/zinc/13/66/54/171136654.db2.gz HCVZROBIXCHBQQ-UHFFFAOYSA-N 0 0 170.171 1.812 50 30 in-vitro ADEARN N#CC(=O)c1cccs1 95676878 171136895 /nfs/dbraw/zinc/13/68/95/171136895.db2.gz IAKIUSDGUNAGEL-UHFFFAOYSA-N 0 0 137.163 1.454 50 30 ADEARN COc1ccc(O)cc1C#N 95722397 171137594 /nfs/dbraw/zinc/13/75/94/171137594.db2.gz DELKLBKHSGNEJN-UHFFFAOYSA-N 0 0 149.149 1.272 50 30 in-vitro ADEARN CCCCCCCC(=O)NO 95740180 171138592 /nfs/dbraw/zinc/13/85/92/171138592.db2.gz RGUVUPQQFXCJFC-UHFFFAOYSA-N 0 0 159.229 1.852 50 30 in-vitro ADEARN N#Cc1nc(Br)c[nH]1 95830121 171139910 /nfs/dbraw/zinc/13/99/10/171139910.db2.gz DXZFZIQXGDJVCL-UHFFFAOYSA-N 0 0 171.985 1.044 50 30 in-vitro ADEARN C[C@H]1CCO[C@@H]([C@H]2OC2(C)C)C1 96034509 171140870 /nfs/dbraw/zinc/14/08/70/171140870.db2.gz WJXPSIYAXOVSRJ-DJLDLDEBSA-N 0 0 170.252 1.979 50 30 ADEARN C[C@H]1CCO[C@@H]([C@@H]2OC2(C)C)C1 96034511 171140928 /nfs/dbraw/zinc/14/09/28/171140928.db2.gz WJXPSIYAXOVSRJ-YIZRAAEISA-N 0 0 170.252 1.979 50 30 ADEARN C=C[C@H]1OC(C)(C)O[C@H]1C(C)=O 95938221 171140944 /nfs/dbraw/zinc/14/09/44/171140944.db2.gz HVAZTGRTNBWWAM-SFYZADRCSA-N 0 0 170.208 1.282 50 30 in-vitro ADEARN CC#CCN1CCCC[C@@H]1C(=O)OC 95964133 171141067 /nfs/dbraw/zinc/14/10/67/171141067.db2.gz GZSBCBXXDNFPHG-SNVBAGLBSA-N 0 0 195.262 1.037 50 30 ADEARN C[C@H]1CCO[C@H]([C@H]2OC2(C)C)C1 96034508 171141192 /nfs/dbraw/zinc/14/11/92/171141192.db2.gz WJXPSIYAXOVSRJ-XHNCKOQMSA-N 0 0 170.252 1.979 50 30 ADEARN CC(=O)/C=C/N1CCCCCC1 96180990 171141270 /nfs/dbraw/zinc/14/12/70/171141270.db2.gz HCSNZKJQDOFMQG-RMKNXTFCSA-N 0 0 167.252 1.965 50 30 ADEARN C[C@H]1CCO[C@H]([C@@H]2OC2(C)C)C1 96034510 171141382 /nfs/dbraw/zinc/14/13/82/171141382.db2.gz WJXPSIYAXOVSRJ-CIUDSAMLSA-N 0 0 170.252 1.979 50 30 ADEARN CCOC(=O)Cc1cc(C#N)c(C)[nH]1 96193978 171141450 /nfs/dbraw/zinc/14/14/50/171141450.db2.gz WFPOMTFGKVRDEX-UHFFFAOYSA-N 0 0 192.218 1.300 50 30 ADEARN C#CCOCCC(=O)OC(C)(C)C 96503427 171142038 /nfs/dbraw/zinc/14/20/38/171142038.db2.gz VDHVLESCKRSEAF-UHFFFAOYSA-N 0 0 184.235 1.368 50 30 in-vitro ADEARN N#Cc1c(F)cccc1C=O 96868722 171142328 /nfs/dbraw/zinc/14/23/28/171142328.db2.gz PDDGTQCMSDSHFX-UHFFFAOYSA-N 0 0 149.124 1.510 50 30 in-vitro ADEARN N#Cc1c(F)ccc2nc(N)oc12 97757421 171142349 /nfs/dbraw/zinc/14/23/49/171142349.db2.gz LDSZGZAGYPKKCQ-UHFFFAOYSA-N 0 0 177.138 1.421 50 30 ADEARN N#CC(=O)c1cccc(F)c1 97957348 171142411 /nfs/dbraw/zinc/14/24/11/171142411.db2.gz FWGBEQPOWGEMSB-UHFFFAOYSA-N 0 0 149.124 1.532 50 30 in-vitro ADEARN C#Cc1cccc2n[nH]cc12 143481986 171142413 /nfs/dbraw/zinc/14/24/13/171142413.db2.gz VMCKZKKJPWCQIR-UHFFFAOYSA-N 0 0 142.161 1.544 50 30 ADEARN N#Cc1ccc2nc(N)oc2c1 97757406 171142419 /nfs/dbraw/zinc/14/24/19/171142419.db2.gz DKVFUVHAXZPHRG-UHFFFAOYSA-N 0 0 159.148 1.282 50 30 ADEARN N#CC1(Br)CCC1 98096544 171142471 /nfs/dbraw/zinc/14/24/71/171142471.db2.gz QZXIMWRBRVXDOY-UHFFFAOYSA-N 0 0 160.014 1.828 50 30 in-vitro ADEARN CCO/C=N/c1ccncc1 97054066 171142518 /nfs/dbraw/zinc/14/25/18/171142518.db2.gz LJAHNXHWRYCELC-JXMROGBWSA-N 0 0 150.181 1.778 50 30 in-vitro ADEARN N#CC(=O)Cc1ccc(Cl)cc1 97957346 171142629 /nfs/dbraw/zinc/14/26/29/171142629.db2.gz NBGUJKMGQRRXFN-UHFFFAOYSA-N 0 0 179.606 1.975 50 30 ADEARN N#Cc1c(F)ccc([N+](=O)[O-])c1N 97447161 171142828 /nfs/dbraw/zinc/14/28/28/171142828.db2.gz OLVYIQOIYHAYDU-UHFFFAOYSA-N 0 0 181.126 1.188 50 30 in-vitro ADEARN CCC/C=N/O 100006435 171142975 /nfs/dbraw/zinc/14/29/75/171142975.db2.gz KGGVGTQEGGOZRN-SNAWJCMRSA-N 0 0 87.122 1.247 50 30 in-vitro ADEARN N#Cc1c(F)ccnc1Cl 98179555 171143004 /nfs/dbraw/zinc/14/30/04/171143004.db2.gz XMUFUJWMNQTQML-UHFFFAOYSA-N 0 0 156.547 1.746 50 30 in-vitro ADEARN CC(C)/N=C1/CCCC1=O 98210502 171143150 /nfs/dbraw/zinc/14/31/50/171143150.db2.gz RCTQOIQHWIINLX-CLFYSBASSA-N 0 0 139.198 1.589 50 30 ADEARN N#Cc1ncccc1-n1cccn1 98210136 171143189 /nfs/dbraw/zinc/14/31/89/171143189.db2.gz QVWRVMCOMFGWFN-UHFFFAOYSA-N 0 0 170.175 1.139 50 30 ADEARN CC(=O)/C=C(\C)N1CCCC1 100022293 171143354 /nfs/dbraw/zinc/14/33/54/171143354.db2.gz CWUMGRRVCLAYKC-BQYQJAHWSA-N 0 0 153.225 1.575 50 30 ADEARN N#CC=C1NCCc2ccccc21 100025305 171143382 /nfs/dbraw/zinc/14/33/82/171143382.db2.gz WXAPQORJZZXZJE-UHFFFAOYSA-N 0 0 170.215 1.945 50 30 ADEARN CC(=O)/C=C/C(C)C 100018180 171143403 /nfs/dbraw/zinc/14/34/03/171143403.db2.gz IYMKNYVCXUEFJE-SNAWJCMRSA-N 0 0 112.172 1.788 50 30 biogenic ADEARN CC(O)=CC(=O)C(F)(F)F 100027516 171143410 /nfs/dbraw/zinc/14/34/10/171143410.db2.gz HZWABPCDJWBJSC-RQOWECAXSA-N 0 0 154.087 1.580 50 30 ADEARN N#CC(=O)c1ccc(F)cc1 100100285 171143576 /nfs/dbraw/zinc/14/35/76/171143576.db2.gz RYUDHPAOIWMELX-UHFFFAOYSA-N 0 0 149.124 1.532 50 30 in-vitro ADEARN O=C1CC(=O)C(Cl)=C1Cl 100488753 171144830 /nfs/dbraw/zinc/14/48/30/171144830.db2.gz ZMDBOAVLPMABSU-UHFFFAOYSA-N 0 0 164.975 1.218 50 30 ADEARN O=C1C=Cc2ccccc2/C1=N\O 100480167 171144852 /nfs/dbraw/zinc/14/48/52/171144852.db2.gz CAQHPYSDQFDJAL-ZHACJKMWSA-N 0 0 173.171 1.461 50 30 ADEARN CC(=O)Nc1ccc(/C(C)=N\O)cc1 100469267 171144854 /nfs/dbraw/zinc/14/48/54/171144854.db2.gz BAOCUIANZAYIPH-GHXNOFRVSA-N 0 0 192.218 1.843 50 30 ADEARN COc1ccc(OC)c(/C(C)=N\O)c1 100480944 171144875 /nfs/dbraw/zinc/14/48/75/171144875.db2.gz JDEJVZRCMSXTBW-XFFZJAGNSA-N 0 0 195.218 1.902 50 30 ADEARN CC(=O)C(C(C)=O)=C(C(C)=O)C(C)O 100431595 171145064 /nfs/dbraw/zinc/14/50/64/171145064.db2.gz XOBLUENFVWOWQV-IQHOYWBLSA-N 0 0 198.218 1.828 50 30 ADEARN CS/C(=N/C#N)N1CCC(C)CC1 100782482 171145536 /nfs/dbraw/zinc/14/55/36/171145536.db2.gz ZUWJRIZCPGFKJF-PKNBQFBNSA-N 0 0 197.307 1.918 50 30 ADEARN NC(=C1CCCCC1=O)C(F)(F)F 103625258 171147507 /nfs/dbraw/zinc/14/75/07/171147507.db2.gz QDXHGGARXIFAPK-ALCCZGGFSA-N 0 0 193.168 1.905 50 30 ADEARN Cc1ccccc1C(C=O)=CO 104464858 171148054 /nfs/dbraw/zinc/14/80/54/171148054.db2.gz CBVRRABIGUKDLX-UHFFFAOYSA-N 0 0 162.188 1.476 50 30 ADEARN N#CC1(Br)CC1 104826985 171148092 /nfs/dbraw/zinc/14/80/92/171148092.db2.gz ZJLUXBWDBMMBMZ-UHFFFAOYSA-N 0 0 145.987 1.437 50 30 in-vitro ADEARN Cc1ccccc1C#CCO 37470427 171150941 /nfs/dbraw/zinc/15/09/41/171150941.db2.gz XLUBFUZUMYWJSH-UHFFFAOYSA-N 0 0 146.189 1.339 50 30 ADEARN C=CCCC(=O)NCC1(O)CCCC1 49522171 171153775 /nfs/dbraw/zinc/15/37/75/171153775.db2.gz UNKQHWHWOKZRCS-UHFFFAOYSA-N 0 0 197.278 1.374 50 30 ADEARN N#C[C@@H]1CC(Br)=NO1 115629034 171154859 /nfs/dbraw/zinc/15/48/59/171154859.db2.gz OGAVYSBGTQNEPW-VKHMYHEASA-N 0 0 174.985 1.007 50 30 ADEARN N#CC(=O)Nc1ccccc1Cl 101021495 171155097 /nfs/dbraw/zinc/15/50/97/171155097.db2.gz LKFVXTZICUWCLD-UHFFFAOYSA-N 0 0 180.594 1.802 50 30 ADEARN COc1ccccc1NC(=O)C#N 101021493 171155265 /nfs/dbraw/zinc/15/52/65/171155265.db2.gz MUQMCCNBEKGYDC-UHFFFAOYSA-N 0 0 176.175 1.157 50 30 ADEARN N#CCC1CC(F)(F)C1 118601989 171155579 /nfs/dbraw/zinc/15/55/79/171155579.db2.gz GCUBKZXHAKEOKP-UHFFFAOYSA-N 0 0 131.125 1.945 50 30 in-vitro ADEARN C#Cc1ccccc1C=O 2526550 171155954 /nfs/dbraw/zinc/15/59/54/171155954.db2.gz ZEDSAJWVTKUHHK-UHFFFAOYSA-N 0 0 130.146 1.480 50 30 in-vitro ADEARN C#Cc1ccccc1N 2534489 171156690 /nfs/dbraw/zinc/15/66/90/171156690.db2.gz ALQPJHSFIXARGX-UHFFFAOYSA-N 0 0 117.151 1.250 50 30 in-vitro ADEARN C=CCOC(=O)NC1CCC(=O)CC1 2578114 171156749 /nfs/dbraw/zinc/15/67/49/171156749.db2.gz MCVZPKPRFKNTRZ-UHFFFAOYSA-N 0 0 197.234 1.410 50 30 ADEARN C#C[C@@H](O)[C@H](C)CCC 2579214 171156962 /nfs/dbraw/zinc/15/69/62/171156962.db2.gz WONUPNLSAKXVSN-HTQZYQBOSA-N 0 0 126.199 1.417 50 30 ADEARN C#Cc1ccccc1OC 2513049 171157009 /nfs/dbraw/zinc/15/70/09/171157009.db2.gz UFOVULIWACVAAC-UHFFFAOYSA-N 0 0 132.162 1.677 50 30 in-vitro ADEARN N#Cc1c(N)oc2c1CCCC2 35016 171159124 /nfs/dbraw/zinc/15/91/24/171159124.db2.gz YOZTUVGTXWSPCM-UHFFFAOYSA-N 0 0 162.192 1.612 50 30 ADEARN C=CC(=O)C1=CCCC1 139239776 171159570 /nfs/dbraw/zinc/15/95/70/171159570.db2.gz MRFMRFANMOYJOL-UHFFFAOYSA-N 0 0 122.167 1.852 50 30 in-vitro ADEARN C=CCCCCOC(C)=O 2528274 171159577 /nfs/dbraw/zinc/15/95/77/171159577.db2.gz MPLWNENKBSBMFN-UHFFFAOYSA-N 0 0 142.198 1.906 50 30 in-vitro ADEARN C=CCOC(=O)OCC 2564164 171159729 /nfs/dbraw/zinc/15/97/29/171159729.db2.gz BGSFCOHRQUBESL-UHFFFAOYSA-N 0 0 130.143 1.346 50 30 in-vitro ADEARN C=CCCCC(=O)OC 2567301 171159853 /nfs/dbraw/zinc/15/98/53/171159853.db2.gz ASKDFGVMJZMYEM-UHFFFAOYSA-N 0 0 128.171 1.516 50 30 in-vitro ADEARN C#C[C@@H](C)OC(C)(C)C 2556982 171159925 /nfs/dbraw/zinc/15/99/25/171159925.db2.gz FIQFHOBKZSUGLM-SSDOTTSWSA-N 0 0 126.199 1.823 50 30 ADEARN N#CC(C#N)=NNc1cccc(C#N)c1 54672 171162507 /nfs/dbraw/zinc/16/25/07/171162507.db2.gz HVDCLCJLDCAEQC-UHFFFAOYSA-N 0 0 195.185 1.373 50 30 ADEARN COc1ccccc1C(=O)C#N 100057073 171162525 /nfs/dbraw/zinc/16/25/25/171162525.db2.gz IYHWLEGZZRUPSK-UHFFFAOYSA-N 0 0 161.160 1.401 50 30 in-vitro ADEARN C=CCCC(=O)CC(=O)OCC 1691298 171162823 /nfs/dbraw/zinc/16/28/23/171162823.db2.gz BKXPKNYXXNYCBX-UHFFFAOYSA-N 0 0 170.208 1.475 50 30 in-vitro ADEARN CC(C)=CC(=O)C[C@@H](O)C(C)C 2173609 171163343 /nfs/dbraw/zinc/16/33/43/171163343.db2.gz JOXVWSAAABTPGF-SNVBAGLBSA-N 0 0 170.252 1.929 50 30 ADEARN CC1(C)[C@H]2C/C(=N\O)[C@@](C)(NO)C[C@H]21 229922258 171163386 /nfs/dbraw/zinc/16/33/86/171163386.db2.gz PQTBPHBYWMYLHI-JWJWVFOWSA-N 0 0 198.266 1.620 50 30 ADEARN C=C(C)[C@@H](O)CC[C@H](O)C(=C)C 3132386 171163593 /nfs/dbraw/zinc/16/35/93/171163593.db2.gz WHADXGQXPFQETJ-UWVGGRQHSA-N 0 0 170.252 1.641 50 30 ADEARN CCOC(=O)C[C@@H]1CCC/C1=N/O 102318503 171163730 /nfs/dbraw/zinc/16/37/30/171163730.db2.gz RWIXTKZVZZNCCU-SGXDDJEGSA-N 0 0 185.223 1.570 50 30 ADEARN CC(C)=CC(=O)C[C@H](O)C(C)C 2173610 171163823 /nfs/dbraw/zinc/16/38/23/171163823.db2.gz JOXVWSAAABTPGF-JTQLQIEISA-N 0 0 170.252 1.929 50 30 ADEARN C=C(C)[C@@H](O)CC[C@@H](O)C(=C)C 3132385 171163875 /nfs/dbraw/zinc/16/38/75/171163875.db2.gz WHADXGQXPFQETJ-AOOOYVTPSA-N 0 0 170.252 1.641 50 30 ADEARN N#CCCN(C(N)=O)C1CCCCC1 4758751 171164291 /nfs/dbraw/zinc/16/42/91/171164291.db2.gz IVACNLAJPODRBE-UHFFFAOYSA-N 0 0 195.266 1.613 50 30 ADEARN CC(=O)OC/C=C(\C)CCC=O 4570172 171164435 /nfs/dbraw/zinc/16/44/35/171164435.db2.gz RGAIVGKJOJFCTG-VMPITWQZSA-N 0 0 170.208 1.475 50 30 ADEARN N#Cc1ccc2c(=O)ccoc2c1 166904148 171165447 /nfs/dbraw/zinc/16/54/47/171165447.db2.gz JSMFLJPIYHCDPN-UHFFFAOYSA-N 0 0 171.155 1.665 50 30 ADEARN CC(=O)C#C[Si](C)(C)C 169747612 171165765 /nfs/dbraw/zinc/16/57/65/171165765.db2.gz NQEZDDPEJMKMOS-UHFFFAOYSA-N 0 0 140.258 1.456 50 30 ADEARN CNc1ccc(C#N)c(C(=O)OC)c1 169801086 171165769 /nfs/dbraw/zinc/16/57/69/171165769.db2.gz ZMQQURBJEPIVPX-UHFFFAOYSA-N 0 0 190.202 1.387 50 30 ADEARN C[Si](C)(C)C#Cc1ncc[nH]1 169984803 171165798 /nfs/dbraw/zinc/16/57/98/171165798.db2.gz GSYZFRVWOYGHBL-UHFFFAOYSA-N 0 0 164.284 1.639 50 30 ADEARN N#Cc1cccc(-c2ccc[nH]2)n1 170622906 171166046 /nfs/dbraw/zinc/16/60/46/171166046.db2.gz PBUHHPOPTVGGMY-UHFFFAOYSA-N 0 0 169.187 1.948 50 30 ADEARN C[Si](C)(C)C#Cc1c[nH]cn1 169984801 171166088 /nfs/dbraw/zinc/16/60/88/171166088.db2.gz WMQAMDJZVHRXLE-UHFFFAOYSA-N 0 0 164.284 1.639 50 30 ADEARN CC(=O)Nc1cc(C#N)cnc1C 169748250 171166170 /nfs/dbraw/zinc/16/61/70/171166170.db2.gz UZDRNZWIJYQWBB-UHFFFAOYSA-N 0 0 175.191 1.220 50 30 ADEARN COc1ccccc1OCCC=O 11569654 171166584 /nfs/dbraw/zinc/16/65/84/171166584.db2.gz AEPRZNOOGRRPFB-UHFFFAOYSA-N 0 0 180.203 1.663 50 30 ADEARN CC(=O)Nc1ccc(/C(C)=N/O)cc1 12679679 171166632 /nfs/dbraw/zinc/16/66/32/171166632.db2.gz BAOCUIANZAYIPH-KPKJPENVSA-N 0 0 192.218 1.843 50 30 in-vitro ADEARN N#Cc1ncc(Cl)c(N)c1Cl 19791605 171168545 /nfs/dbraw/zinc/16/85/45/171168545.db2.gz CXVYNIRNLBDQKH-UHFFFAOYSA-N 0 0 188.017 1.842 50 30 ADEARN N#CCCCOc1ccc(CO)cc1 20031248 171168990 /nfs/dbraw/zinc/16/89/90/171168990.db2.gz WAEZZCAFZLZKKH-UHFFFAOYSA-N 0 0 191.230 1.861 50 30 ADEARN NC(=S)N/N=C/Cc1ccccc1 4582701 171169505 /nfs/dbraw/zinc/16/95/05/171169505.db2.gz JQXRKGPSYZEZTO-YRNVUSSQSA-N 0 0 193.275 1.048 50 30 ADEARN C[N+](C)(CC(=O)[O-])C[Si](C)(C)C 195776775 171170103 /nfs/dbraw/zinc/17/01/03/171170103.db2.gz AOTSWFZJLSIDON-UHFFFAOYSA-O 0 0 190.339 1.025 50 30 ADEARN C[Si](C)(C)CS 195755320 171170514 /nfs/dbraw/zinc/17/05/14/171170514.db2.gz IIYTXTQVIDHSSL-UHFFFAOYSA-N 0 0 120.293 1.794 50 30 ADEARN N#Cc1nc(-c2ccccc2)no1 82400677 171170911 /nfs/dbraw/zinc/17/09/11/171170911.db2.gz HVJAGCDLCIKAHC-UHFFFAOYSA-N 0 0 171.159 1.608 50 30 ADEARN CCOC(=O)Cc1ccccc1C#N 19872652 171171432 /nfs/dbraw/zinc/17/14/32/171171432.db2.gz GEZPMJQZYHFPFE-UHFFFAOYSA-N 0 0 189.214 1.664 50 30 in-vitro ADEARN N#CCCOCC(F)(F)C(F)F 20518177 171171592 /nfs/dbraw/zinc/17/15/92/171171592.db2.gz YCTOYAGSGMHUBL-UHFFFAOYSA-N 0 0 185.120 1.817 50 30 ADEARN N#CC#Cc1ccccc1 1696957 171173108 /nfs/dbraw/zinc/17/31/08/171173108.db2.gz IYXVSRXFGYDNEV-UHFFFAOYSA-N 0 0 127.146 1.562 50 30 in-vitro ADEARN C#CCNC(=O)OCc1ccccc1 38292953 171173807 /nfs/dbraw/zinc/17/38/07/171173807.db2.gz SVBHWCDDVMKYTN-UHFFFAOYSA-N 0 0 189.214 1.546 50 30 in-vitro ADEARN CCOC#CC1(O)CCCC1 38915994 171174077 /nfs/dbraw/zinc/17/40/77/171174077.db2.gz KMJASHPACNLBOD-UHFFFAOYSA-N 0 0 154.209 1.289 50 30 ADEARN C=C[C@@](C)(O)C(C)C 38613868 171174696 /nfs/dbraw/zinc/17/46/96/171174696.db2.gz PGFSFOKKOCLHFQ-SSDOTTSWSA-N 0 0 114.188 1.579 50 30 ADEARN N#CC(=O)Nc1ccc(Cl)cc1 100063025 171174867 /nfs/dbraw/zinc/17/48/67/171174867.db2.gz XOQKTYVULZMONL-UHFFFAOYSA-N 0 0 180.594 1.802 50 30 ADEARN N#Cc1nc(C2CC2)c[nH]1 206027910 171174869 /nfs/dbraw/zinc/17/48/69/171174869.db2.gz RUKADWYKAGIPAF-UHFFFAOYSA-N 0 0 133.154 1.159 50 30 ADEARN C#C[C@@H](O)CCc1ccccc1 38665442 171175071 /nfs/dbraw/zinc/17/50/71/171175071.db2.gz RGYWMXFWIZGWSF-LLVKDONJSA-N 0 0 160.216 1.613 50 30 ADEARN C=CCOC(=O)C1=CCCC1 39087752 171175518 /nfs/dbraw/zinc/17/55/18/171175518.db2.gz CIDHHOFKKVBARY-UHFFFAOYSA-N 0 0 152.193 1.826 50 30 ADEARN C#C[C@@H](O)c1ccc(F)cc1 39088418 171176218 /nfs/dbraw/zinc/17/62/18/171176218.db2.gz JZJFKHHTWIWOOH-SECBINFHSA-N 0 0 150.152 1.492 50 30 in-vitro ADEARN C#Cc1ccsc1C=O 39049200 171177380 /nfs/dbraw/zinc/17/73/80/171177380.db2.gz HYCZIFAHGJJTGL-UHFFFAOYSA-N 0 0 136.175 1.542 50 30 ADEARN N#CCCOCc1ccco1 19474580 171183511 /nfs/dbraw/zinc/18/35/11/171183511.db2.gz CPCXJCALJSWDQW-UHFFFAOYSA-N 0 0 151.165 1.710 50 30 ADEARN N#CCC1(C#N)CCOCC1 33359281 171184485 /nfs/dbraw/zinc/18/44/85/171184485.db2.gz QBNGKWDKDHYYHE-UHFFFAOYSA-N 0 0 150.181 1.220 50 30 in-vitro ADEARN Cc1ccccc1[C@@H](C)/C(N)=N\O 227155506 171184898 /nfs/dbraw/zinc/18/48/98/171184898.db2.gz IJEIWWDXZPUDFJ-MRVPVSSYSA-N 0 0 178.235 1.845 50 30 ADEARN Cc1ccccc1[C@H](C)/C(N)=N\O 227155514 171185253 /nfs/dbraw/zinc/18/52/53/171185253.db2.gz IJEIWWDXZPUDFJ-QMMMGPOBSA-N 0 0 178.235 1.845 50 30 ADEARN N#CC1(c2ccc(O)c(O)c2)CC1 96029643 171185701 /nfs/dbraw/zinc/18/57/01/171185701.db2.gz BKSLBBGDPLEUNH-UHFFFAOYSA-N 0 0 175.187 1.653 50 30 ADEARN C#Cc1cccc(OC)n1 39049085 171185718 /nfs/dbraw/zinc/18/57/18/171185718.db2.gz JKYLJFFXJQWGTL-UHFFFAOYSA-N 0 0 133.150 1.072 50 30 in-vitro ADEARN C=CCCC(=O)NCCc1ccoc1 96119249 171186054 /nfs/dbraw/zinc/18/60/54/171186054.db2.gz MGFTVLREJONEPW-UHFFFAOYSA-N 0 0 193.246 1.905 50 30 ADEARN N#CC1([C@@H]2CCCC2=O)CCOCC1 238853538 171186292 /nfs/dbraw/zinc/18/62/92/171186292.db2.gz JXMFSUZVVYKUCC-SECBINFHSA-N 0 0 193.246 1.676 50 30 ADEARN N#Cc1nc(C(F)(F)F)ccc1[O-] 238713407 171186471 /nfs/dbraw/zinc/18/64/71/171186471.db2.gz QSJNPLKRDNYVKW-UHFFFAOYSA-N 0 0 188.108 1.678 50 30 ADEARN N#Cc1c(N)ccc(F)c1F 238595365 171186612 /nfs/dbraw/zinc/18/66/12/171186612.db2.gz JUQWDMPPFGZLIY-UHFFFAOYSA-N 0 0 154.119 1.419 50 30 in-vitro ADEARN CN(C)c1nc(Cl)c(C#N)s1 238853391 171186686 /nfs/dbraw/zinc/18/66/86/171186686.db2.gz JOVYHFPHLNRTJI-UHFFFAOYSA-N 0 0 187.655 1.734 50 30 in-vitro ADEARN N#CC1([C@H]2CCCC2=O)CCOCC1 238853539 171186743 /nfs/dbraw/zinc/18/67/43/171186743.db2.gz JXMFSUZVVYKUCC-VIFPVBQESA-N 0 0 193.246 1.676 50 30 ADEARN COC(=O)[C@H]1CC[C@H](C=O)CC1 242548046 171187085 /nfs/dbraw/zinc/18/70/85/171187085.db2.gz LARSGJZNVQJRMD-ZKCHVHJHSA-N 0 0 170.208 1.165 50 30 ADEARN C#Cc1ccnc(Cl)n1 39053293 171187222 /nfs/dbraw/zinc/18/72/22/171187222.db2.gz VXDNUKMWRNCQLT-UHFFFAOYSA-N 0 0 138.557 1.111 50 30 ADEARN COc1ccccc1C=NO 252364408 171187370 /nfs/dbraw/zinc/18/73/70/171187370.db2.gz CBQNSTKQBGIAEL-UHFFFAOYSA-N 0 0 151.165 1.503 50 30 ADEARN CNc1ccc(C#N)c(Cl)n1 242464100 171187507 /nfs/dbraw/zinc/18/75/07/171187507.db2.gz DVXWALNXBTWSND-UHFFFAOYSA-N 0 0 167.599 1.648 50 30 ADEARN C=C(C)CC 1698512 171188300 /nfs/dbraw/zinc/18/83/00/171188300.db2.gz MHNNAWXXUZQSNM-UHFFFAOYSA-N 0 0 70.135 1.973 50 30 in-vitro ADEARN Cc1ccc(C#N)cc1 1696575 171188382 /nfs/dbraw/zinc/18/83/82/171188382.db2.gz VCZNNAKNUVJVGX-UHFFFAOYSA-N 0 0 117.151 1.867 50 30 ADEARN N#Cc1nnc2cc[nH]c(Cl)c1-2 261507606 171188451 /nfs/dbraw/zinc/18/84/51/171188451.db2.gz KEBCIBPEOZSYQL-UHFFFAOYSA-N 0 0 178.582 1.483 50 30 ADEARN C=CCCC(=O)[C@H]1CCCO1 39270481 171188748 /nfs/dbraw/zinc/18/87/48/171188748.db2.gz RZVGXTRRMBCUFC-SECBINFHSA-N 0 0 154.209 1.701 50 30 ADEARN C=CCCC(=O)[C@@H]1CCCO1 39270480 171188937 /nfs/dbraw/zinc/18/89/37/171188937.db2.gz RZVGXTRRMBCUFC-VIFPVBQESA-N 0 0 154.209 1.701 50 30 ADEARN C=C(C[C@@H](O)C(C)C)[C@@H](C)O 43199116 171189292 /nfs/dbraw/zinc/18/92/92/171189292.db2.gz WFVBEHIZUTYQBV-RKDXNWHRSA-N 0 0 158.241 1.330 50 30 ADEARN C#CCNC(=O)Cc1ccccc1F 40162174 171189364 /nfs/dbraw/zinc/18/93/64/171189364.db2.gz QWJYAUSKUMFLQC-UHFFFAOYSA-N 0 0 191.205 1.118 50 30 ADEARN C#Cc1cccc2c[nH]nc12 40846358 171189373 /nfs/dbraw/zinc/18/93/73/171189373.db2.gz RZRGQMHAEDLRBS-UHFFFAOYSA-N 0 0 142.161 1.544 50 30 ADEARN C#CCNC(=O)Cc1cccc(F)c1 41634890 171189392 /nfs/dbraw/zinc/18/93/92/171189392.db2.gz CWZKTWQGQQCVLC-UHFFFAOYSA-N 0 0 191.205 1.118 50 30 ADEARN C#CCNC(=O)/C=C/c1ccc(C)o1 40162177 171189421 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C#C/C(C)=C/CO[C@H](C)OCC 40435201 171189779 /nfs/dbraw/zinc/18/97/79/171189779.db2.gz JTRZVLCJKKJLNN-TTZKWOQHSA-N 0 0 168.236 1.965 50 30 ADEARN CC[C@@H](C)C#CC(=O)OC 44559764 171190066 /nfs/dbraw/zinc/19/00/66/171190066.db2.gz QGJBPDARCSCDGO-SSDOTTSWSA-N 0 0 140.182 1.209 50 30 ADEARN CC(=O)OCCCCCCC=O 44143672 171190096 /nfs/dbraw/zinc/19/00/96/171190096.db2.gz XQZFZMLSXDDOGF-UHFFFAOYSA-N 0 0 172.224 1.699 50 30 ADEARN C#C/C(C)=C\CO[C@H](C)OCC 44126314 171190152 /nfs/dbraw/zinc/19/01/52/171190152.db2.gz JTRZVLCJKKJLNN-UJICNMFASA-N 0 0 168.236 1.965 50 30 ADEARN C=CCC#CC(C)(C)O 44127151 171190154 /nfs/dbraw/zinc/19/01/54/171190154.db2.gz OCIGNFUSKHCDHV-UHFFFAOYSA-N 0 0 124.183 1.337 50 30 ADEARN C=C(CO)CC(C)C 44082578 171190265 /nfs/dbraw/zinc/19/02/65/171190265.db2.gz BCCGLFNYAVNCOM-UHFFFAOYSA-N 0 0 114.188 1.581 50 30 ADEARN CC#CCCCCCO 44143675 171190309 /nfs/dbraw/zinc/19/03/09/171190309.db2.gz HRZGTGSWOKCUIG-UHFFFAOYSA-N 0 0 126.199 1.562 50 30 ADEARN C#C/C(C)=C\CO[C@@H](C)OCC 44126318 171190518 /nfs/dbraw/zinc/19/05/18/171190518.db2.gz JTRZVLCJKKJLNN-RNKPRXRFSA-N 0 0 168.236 1.965 50 30 ADEARN N#CC1(C2(O)CCCCC2)CC1 45071748 171190631 /nfs/dbraw/zinc/19/06/31/171190631.db2.gz BYTWYUZOSWPIJZ-UHFFFAOYSA-N 0 0 165.236 1.985 50 30 ADEARN CC(=O)OC1=CC(=O)CC(C)(C)C1 44143648 171190647 /nfs/dbraw/zinc/19/06/47/171190647.db2.gz WGGDGBXWGGLQAW-UHFFFAOYSA-N 0 0 182.219 1.823 50 30 ADEARN N#CC(C#N)c1ccccc1 1712444 171213500 /nfs/dbraw/zinc/21/35/00/171213500.db2.gz OFCTVAYVCDCQDA-UHFFFAOYSA-N 0 0 142.161 1.817 50 30 ADEARN C=C[C@@]1(C)[C@@H](O)[C@@H]2CC=C[C@@H]21 71786456 171194818 /nfs/dbraw/zinc/19/48/18/171194818.db2.gz ILYJSVSMGVCFJN-XFWSIPNHSA-N 0 0 150.221 1.746 50 30 ADEARN C#C[C@@H](C)OC(=O)c1ccc(C#N)cc1 71921493 171194847 /nfs/dbraw/zinc/19/48/47/171194847.db2.gz KMCDUAPMROLCOC-SECBINFHSA-N 0 0 199.209 1.737 50 30 ADEARN C#Cc1ccnc(C)c1 72230806 171194914 /nfs/dbraw/zinc/19/49/14/171194914.db2.gz IBKIVAAQROPWIF-UHFFFAOYSA-N 0 0 117.151 1.371 50 30 in-vitro ADEARN C#Cc1cccnc1F 72230826 171194924 /nfs/dbraw/zinc/19/49/24/171194924.db2.gz JMAMDLBURXEYSM-UHFFFAOYSA-N 0 0 121.114 1.202 50 30 ADEARN C#Cc1ccncc1Cl 72265846 171195021 /nfs/dbraw/zinc/19/50/21/171195021.db2.gz HBIXKYZHQNPYGN-UHFFFAOYSA-N 0 0 137.569 1.716 50 30 in-vitro ADEARN C=C[C@@]1(C)C(=O)[C@@H]2CC=C[C@@H]21 71786879 171195067 /nfs/dbraw/zinc/19/50/67/171195067.db2.gz GRXGSOKNXDSODY-KHQFGBGNSA-N 0 0 148.205 1.954 50 30 ADEARN COC1=CC(=O)C[C@]2(C)CCC(=O)[C@H]12 71786172 171195205 /nfs/dbraw/zinc/19/52/05/171195205.db2.gz JKDHYAYBGUCIAJ-MNOVXSKESA-N 0 0 194.230 1.475 50 30 ADEARN C#C/C=C/CO[C@H]1CCCCO1 71773689 171195211 /nfs/dbraw/zinc/19/52/11/171195211.db2.gz NJXUAHIAILUDOY-RXNUUUNCSA-N 0 0 166.220 1.719 50 30 ADEARN C#C/C=C/CO[C@@H]1CCCCO1 71773688 171195296 /nfs/dbraw/zinc/19/52/96/171195296.db2.gz NJXUAHIAILUDOY-GFAPAMAISA-N 0 0 166.220 1.719 50 30 ADEARN C#Cc1cccnc1OC 72265970 171195331 /nfs/dbraw/zinc/19/53/31/171195331.db2.gz NGVYZIIHZNTDSJ-UHFFFAOYSA-N 0 0 133.150 1.072 50 30 ADEARN CC#CCn1c([N+](=O)[O-])cnc1C 71921939 171195356 /nfs/dbraw/zinc/19/53/56/171195356.db2.gz VNMUHWGAVBZBSQ-UHFFFAOYSA-N 0 0 179.179 1.123 50 30 ADEARN C#Cc1cccc2c1OCC2 132585702 171196694 /nfs/dbraw/zinc/19/66/94/171196694.db2.gz CQVQJEYDMZWKRL-UHFFFAOYSA-N 0 0 144.173 1.603 50 30 ADEARN N#CCCC(C#N)CCC#N 1673317 171196740 /nfs/dbraw/zinc/19/67/40/171196740.db2.gz RXIMZKYZCDNHPG-UHFFFAOYSA-N 0 0 147.181 1.734 50 30 in-vitro ADEARN C=CCOC(=O)[C@@H](N)CC(C)C 59227951 171197054 /nfs/dbraw/zinc/19/70/54/171197054.db2.gz QJLFJEIEFSDWQA-QMMMGPOBSA-N 0 0 171.240 1.089 50 30 in-vitro ADEARN C=CCCC/C=C/CO 2015051 171197117 /nfs/dbraw/zinc/19/71/17/171197117.db2.gz YHYGSIBXYYKYFB-VOTSOKGWSA-N 0 0 126.199 1.891 50 30 in-vitro ADEARN C#Cc1cccnc1Cl 59438220 171197118 /nfs/dbraw/zinc/19/71/18/171197118.db2.gz QDXBYAHLSUVKHT-UHFFFAOYSA-N 0 0 137.569 1.716 50 30 in-vitro ADEARN BrC#CC1CC1 90469897 171197174 /nfs/dbraw/zinc/19/71/74/171197174.db2.gz OENOXKYUOKUMQB-UHFFFAOYSA-N 0 0 144.999 1.752 50 30 ADEARN CCCCCCC(=O)NO 5420156 171197552 /nfs/dbraw/zinc/19/75/52/171197552.db2.gz QLMPWDWLVIWORW-UHFFFAOYSA-N 0 0 145.202 1.462 50 30 ADEARN C#CCOC(=O)c1ccncc1CC 95466529 171198159 /nfs/dbraw/zinc/19/81/59/171198159.db2.gz XZRGUZYADHKYIH-UHFFFAOYSA-N 0 0 189.214 1.434 50 30 ADEARN C#Cc1cccc(S(C)(=O)=O)c1 95761592 171198207 /nfs/dbraw/zinc/19/82/07/171198207.db2.gz SEEUKVKQSSSVLL-UHFFFAOYSA-N 0 0 180.228 1.071 50 30 in-vitro ADEARN C#Cc1ccccc1S(C)(=O)=O 95630898 171198264 /nfs/dbraw/zinc/19/82/64/171198264.db2.gz WMGPXZHQPZJXOZ-UHFFFAOYSA-N 0 0 180.228 1.071 50 30 ADEARN CCOC#C[C@@H](O)C1CCCC1 95628891 171198278 /nfs/dbraw/zinc/19/82/78/171198278.db2.gz ACJBVSWZVNBTFS-SNVBAGLBSA-N 0 0 168.236 1.535 50 30 ADEARN C#CCOC(C)C 95631255 171198290 /nfs/dbraw/zinc/19/82/90/171198290.db2.gz ILSBQHAPINGYIJ-UHFFFAOYSA-N 0 0 98.145 1.045 50 30 ADEARN C#Cc1cnc(Br)nc1 95725626 171198345 /nfs/dbraw/zinc/19/83/45/171198345.db2.gz PDYDYVSGJWJTSU-UHFFFAOYSA-N 0 0 183.008 1.220 50 30 in-vitro ADEARN CCOC#C[C@H](O)C1CCCC1 95628890 171198356 /nfs/dbraw/zinc/19/83/56/171198356.db2.gz ACJBVSWZVNBTFS-JTQLQIEISA-N 0 0 168.236 1.535 50 30 ADEARN C=C[C@@](C)(CO)CCOC 95942450 171198438 /nfs/dbraw/zinc/19/84/38/171198438.db2.gz DCIMOTPSHCDASC-MRVPVSSYSA-N 0 0 144.214 1.208 50 30 in-vitro ADEARN C#Cc1ccncc1F 95761572 171198440 /nfs/dbraw/zinc/19/84/40/171198440.db2.gz KKRSELMJVNTLBB-UHFFFAOYSA-N 0 0 121.114 1.202 50 30 ADEARN C#Cc1cccc2c1OC(F)(F)O2 95743394 171198535 /nfs/dbraw/zinc/19/85/35/171198535.db2.gz QLFBMXCCYXMPFZ-UHFFFAOYSA-N 0 0 182.125 1.989 50 30 ADEARN C=C[C@](C)(CO)CCOC 95942451 171198645 /nfs/dbraw/zinc/19/86/45/171198645.db2.gz DCIMOTPSHCDASC-QMMMGPOBSA-N 0 0 144.214 1.208 50 30 in-vitro ADEARN C#CCNC(=O)N1C[C@H](C)CC[C@@H]1C 97010156 171198762 /nfs/dbraw/zinc/19/87/62/171198762.db2.gz UDEIDNDUILORBQ-ZJUUUORDSA-N 0 0 194.278 1.450 50 30 ADEARN C=C[C@@](C)(CC)CO 96034460 171198772 /nfs/dbraw/zinc/19/87/72/171198772.db2.gz LDUFZYPBRHVUPU-ZETCQYMHSA-N 0 0 114.188 1.581 50 30 in-vitro ADEARN CC#Cc1ccc(CO)cc1 96300724 171198797 /nfs/dbraw/zinc/19/87/97/171198797.db2.gz NWFNSGJGQYFTFA-UHFFFAOYSA-N 0 0 146.189 1.550 50 30 in-vitro ADEARN CC#Cc1cc(C)[nH]n1 96191825 171198824 /nfs/dbraw/zinc/19/88/24/171198824.db2.gz GNTFHRYRLKJUDB-UHFFFAOYSA-N 0 0 120.155 1.090 50 30 ADEARN C#C[C@@H](CC)Oc1ccc(CO)cc1 96300675 171198864 /nfs/dbraw/zinc/19/88/64/171198864.db2.gz CWORSBWWXCQBSJ-NSHDSACASA-N 0 0 190.242 1.970 50 30 in-vitro ADEARN C#CCNC(=O)N1C[C@@H](C)CC[C@H]1C 97010165 171198899 /nfs/dbraw/zinc/19/88/99/171198899.db2.gz UDEIDNDUILORBQ-VHSXEESVSA-N 0 0 194.278 1.450 50 30 ADEARN C#CCNC(=O)N1C[C@H](C)CC[C@H]1C 97010162 171198977 /nfs/dbraw/zinc/19/89/77/171198977.db2.gz UDEIDNDUILORBQ-NXEZZACHSA-N 0 0 194.278 1.450 50 30 ADEARN C#CCNC(=O)N1C[C@@H](C)CC[C@@H]1C 97010160 171199232 /nfs/dbraw/zinc/19/92/32/171199232.db2.gz UDEIDNDUILORBQ-UWVGGRQHSA-N 0 0 194.278 1.450 50 30 ADEARN C#C[C@@H](C)Oc1ccc(CO)cc1 96300669 171199296 /nfs/dbraw/zinc/19/92/96/171199296.db2.gz QNQCTTCIVXSJLP-SECBINFHSA-N 0 0 176.215 1.579 50 30 in-vitro ADEARN N#Cc1ccc2c(c1)NCCO2 8699804 171199366 /nfs/dbraw/zinc/19/93/66/171199366.db2.gz CLEDRPFTOHBJSE-UHFFFAOYSA-N 0 0 160.176 1.363 50 30 in-vitro ADEARN C#CCN1Cc2ccccc2C1 97048988 171199379 /nfs/dbraw/zinc/19/93/79/171199379.db2.gz KFASFIUMEUPOOS-UHFFFAOYSA-N 0 0 157.216 1.635 50 30 in-vitro ADEARN C=C[C@](C)(CC)CO 96034461 171199387 /nfs/dbraw/zinc/19/93/87/171199387.db2.gz LDUFZYPBRHVUPU-SSDOTTSWSA-N 0 0 114.188 1.581 50 30 in-vitro ADEARN C=CCCCCO[C@H](C)C(=O)OC 97756706 171199431 /nfs/dbraw/zinc/19/94/31/171199431.db2.gz YXOCLJIRCCOIHH-SECBINFHSA-N 0 0 186.251 1.921 50 30 ADEARN C#CCOC1CCC(CO)CC1 98095763 171199464 /nfs/dbraw/zinc/19/94/64/171199464.db2.gz JFJNULVYUNJHIH-UHFFFAOYSA-N 0 0 168.236 1.187 50 30 in-vitro ADEARN C#Cc1cccc(O)c1O 96334675 171199489 /nfs/dbraw/zinc/19/94/89/171199489.db2.gz IJEMGCWZZODBKB-UHFFFAOYSA-N 0 0 134.134 1.079 50 30 ADEARN C#C[C@@H](O)c1cccc([N+](=O)[O-])c1 5409815 171204572 /nfs/dbraw/zinc/20/45/72/171204572.db2.gz WACRSIOBIWTUMX-SECBINFHSA-N 0 0 177.159 1.261 50 30 ADEARN C=C(C)[C@@H](C)C(C)=O 101013136 171204646 /nfs/dbraw/zinc/20/46/46/171204646.db2.gz OMLNXIAGTIURON-ZCFIWIBFSA-N 0 0 112.172 1.788 50 30 ADEARN CCC#C[C@H](O)CC(C)C 5227633 171204685 /nfs/dbraw/zinc/20/46/85/171204685.db2.gz YBGQRUFRRPFNKW-VIFPVBQESA-N 0 0 140.226 1.807 50 30 ADEARN CC(=O)C[C@@H](C)C(C#N)C#N 101134166 171204771 /nfs/dbraw/zinc/20/47/71/171204771.db2.gz OFTBXIWIPBMBKA-BTJAISLDSA-N 0 0 150.181 1.748 50 30 ADEARN C=C(CO)c1ccccc1 5192551 171204881 /nfs/dbraw/zinc/20/48/81/171204881.db2.gz BSZGXCFUKRLAAN-UHFFFAOYSA-N 0 0 134.178 1.692 50 30 in-vitro ADEARN N#CC(=O)c1ccc([N+](=O)[O-])cc1 101021999 171204969 /nfs/dbraw/zinc/20/49/69/171204969.db2.gz ISCNNJLEFDUJKH-UHFFFAOYSA-N 0 0 176.131 1.301 50 30 ADEARN C#CCOCc1ccccc1 4291231 171205035 /nfs/dbraw/zinc/20/50/35/171205035.db2.gz PAQVEXAFKDWGOT-UHFFFAOYSA-N 0 0 146.189 1.836 50 30 in-vitro ADEARN C#CCOC(C)(C)C 4291232 171205092 /nfs/dbraw/zinc/20/50/92/171205092.db2.gz QIGSPXPODKLGRK-UHFFFAOYSA-N 0 0 112.172 1.435 50 30 in-vitro ADEARN CC(=O)C[C@H](C)C(C#N)C#N 101134169 171205104 /nfs/dbraw/zinc/20/51/04/171205104.db2.gz OFTBXIWIPBMBKA-CFYVXFRNSA-N 0 0 150.181 1.748 50 30 ADEARN C#CCO[C@H]1CCCCO1 4529398 171205204 /nfs/dbraw/zinc/20/52/04/171205204.db2.gz HQAXHIGPGBPPFU-MRVPVSSYSA-N 0 0 140.182 1.163 50 30 in-vitro ADEARN C#CCNC(=O)NC1CCCCC1 5938959 171205352 /nfs/dbraw/zinc/20/53/52/171205352.db2.gz SDJHNXGRYSHAAC-UHFFFAOYSA-N 0 0 180.251 1.252 50 30 ADEARN C#CCNC(=O)Nc1ccc(C)cc1 5934136 171205382 /nfs/dbraw/zinc/20/53/82/171205382.db2.gz OHSOAMYXSOABOR-UHFFFAOYSA-N 0 0 188.230 1.750 50 30 in-vitro ADEARN CC#CCN1C(=O)c2ccccc2C1=O 6731791 171205386 /nfs/dbraw/zinc/20/53/86/171205386.db2.gz COPWPECHFWIYSP-UHFFFAOYSA-N 0 0 199.209 1.306 50 30 ADEARN C#C[C@@H](O)c1ccc(OC)cc1 5733462 171205434 /nfs/dbraw/zinc/20/54/34/171205434.db2.gz NJWJWMOLQUOFJR-SNVBAGLBSA-N 0 0 162.188 1.362 50 30 in-vitro ADEARN CCCC#CC[C@@H]1CCC(=O)O1 102941999 171205448 /nfs/dbraw/zinc/20/54/48/171205448.db2.gz LNUHHJBOQMXWQP-SECBINFHSA-N 0 0 166.220 1.886 50 30 biogenic ADEARN C=C[C@@](C)(O)CC(C)C 5759875 171205462 /nfs/dbraw/zinc/20/54/62/171205462.db2.gz AOOGNPSUQVRFMF-MRVPVSSYSA-N 0 0 128.215 1.970 50 30 ADEARN CCCC#CC[C@H]1CCC(=O)O1 102942001 171205469 /nfs/dbraw/zinc/20/54/69/171205469.db2.gz LNUHHJBOQMXWQP-VIFPVBQESA-N 0 0 166.220 1.886 50 30 biogenic ADEARN CC#C[C@@](C)(O)CCCC 5821948 171205476 /nfs/dbraw/zinc/20/54/76/171205476.db2.gz HWVNLGPDLREHJB-SECBINFHSA-N 0 0 140.226 1.951 50 30 ADEARN CCC#C[C@](C)(O)CC 12418179 171205653 /nfs/dbraw/zinc/20/56/53/171205653.db2.gz RPXNDOUSGSHEJE-MRVPVSSYSA-N 0 0 126.199 1.561 50 30 ADEARN C#C[C@@H](O)[C@@H](C)CCC 12419276 171205868 /nfs/dbraw/zinc/20/58/68/171205868.db2.gz WONUPNLSAKXVSN-JGVFFNPUSA-N 0 0 126.199 1.417 50 30 ADEARN C=CCOC(=O)/C=C\C 8612885 171205872 /nfs/dbraw/zinc/20/58/72/171205872.db2.gz WNJBUWVXSNLWEQ-HYXAFXHYSA-N 0 0 126.155 1.292 50 30 endogenous,in-man ADEARN C#Cc1ccccc1CO 12955499 171205887 /nfs/dbraw/zinc/20/58/87/171205887.db2.gz ZKCWIJQOZHADEM-UHFFFAOYSA-N 0 0 132.162 1.160 50 30 ADEARN C#CCNC(=O)[C@H]1CC=CCC1 12976148 171205952 /nfs/dbraw/zinc/20/59/52/171205952.db2.gz ZFNNWNAUHKNSSN-VIFPVBQESA-N 0 0 163.220 1.092 50 30 ADEARN C#CCNC(=O)OC(C)(C)C 8614785 171205954 /nfs/dbraw/zinc/20/59/54/171205954.db2.gz DSPYCWLYGXGJNJ-UHFFFAOYSA-N 0 0 155.197 1.144 50 30 in-vitro ADEARN C#CCNC(=O)[C@@H]1CC=CCC1 12976149 171205980 /nfs/dbraw/zinc/20/59/80/171205980.db2.gz ZFNNWNAUHKNSSN-SECBINFHSA-N 0 0 163.220 1.092 50 30 ADEARN C#CCNC(=O)NCc1ccccc1 8708769 171206009 /nfs/dbraw/zinc/20/60/09/171206009.db2.gz FHCYSUZKPOUSDP-UHFFFAOYSA-N 0 0 188.230 1.119 50 30 ADEARN C#CCNC(=O)Nc1cccc(C)c1 9219277 171206055 /nfs/dbraw/zinc/20/60/55/171206055.db2.gz UPHDZYSYJAJJMP-UHFFFAOYSA-N 0 0 188.230 1.750 50 30 in-vitro ADEARN C#C[C@@H](O)C(C)(C)C 8557060 171206147 /nfs/dbraw/zinc/20/61/47/171206147.db2.gz ILPLTEOGHOQFHJ-ZCFIWIBFSA-N 0 0 112.172 1.027 50 30 ADEARN C#C[C@@H](O)COc1cccc(Cl)c1 12359070 171206245 /nfs/dbraw/zinc/20/62/45/171206245.db2.gz CEZMXOXWZYDVOU-SECBINFHSA-N 0 0 196.633 1.713 50 30 ADEARN N#CC1(NO)CCCCC1 397572 171206585 /nfs/dbraw/zinc/20/65/85/171206585.db2.gz IJPWQVLCMYLVHW-UHFFFAOYSA-N 0 0 140.186 1.192 50 30 ADEARN N#Cc1ccccc1O 388252 171206642 /nfs/dbraw/zinc/20/66/42/171206642.db2.gz CHZCERSEMVWNHL-UHFFFAOYSA-N 0 0 119.123 1.264 50 30 in-vitro ADEARN CN(C)C(=O)C#Cc1ccccc1 502560 171206748 /nfs/dbraw/zinc/20/67/48/171206748.db2.gz JMXMVKLWRIOQGG-UHFFFAOYSA-N 0 0 173.215 1.126 50 30 ADEARN C#Cc1cccc([N+](=O)[O-])c1 1433326 171206758 /nfs/dbraw/zinc/20/67/58/171206758.db2.gz JOUOQPWPDONKKS-UHFFFAOYSA-N 0 0 147.133 1.576 50 30 ADEARN C=C(CCO)c1ccncc1 15782035 171206795 /nfs/dbraw/zinc/20/67/95/171206795.db2.gz IXBCGNVZZUDZKF-UHFFFAOYSA-N 0 0 149.193 1.477 50 30 ADEARN C#CC(=C)C 1238570 171206821 /nfs/dbraw/zinc/20/68/21/171206821.db2.gz BOFLDKIFLIFLJA-UHFFFAOYSA-N 0 0 66.103 1.196 50 30 ADEARN Cc1ccccc1NC(=O)C#N 13950916 171206824 /nfs/dbraw/zinc/20/68/24/171206824.db2.gz QJPIFJBLNIIPIJ-UHFFFAOYSA-N 0 0 160.176 1.457 50 30 ADEARN C=C[C@@](C)(O)C/C=C/C(C)(C)O 15120347 171206842 /nfs/dbraw/zinc/20/68/42/171206842.db2.gz QEOHJVNDENHRCH-VQCYPWCPSA-N 0 0 170.252 1.641 50 30 endogenous,in-man ADEARN C#CCO[C@@H]1CCCCO1 1560155 171206870 /nfs/dbraw/zinc/20/68/70/171206870.db2.gz HQAXHIGPGBPPFU-QMMMGPOBSA-N 0 0 140.182 1.163 50 30 in-vitro ADEARN C=C(C)C#CC(C)(C)O 1075981 171206909 /nfs/dbraw/zinc/20/69/09/171206909.db2.gz SJZSEHKYVTZQSS-UHFFFAOYSA-N 0 0 124.183 1.337 50 30 ADEARN C#Cc1ccccc1C#N 15022009 171206925 /nfs/dbraw/zinc/20/69/25/171206925.db2.gz LZSDQLUEGYXDCW-UHFFFAOYSA-N 0 0 127.146 1.540 50 30 in-vitro ADEARN C#Cc1ccccc1[N+](=O)[O-] 1410225 171206986 /nfs/dbraw/zinc/20/69/86/171206986.db2.gz FWAGYANFBMIHFQ-UHFFFAOYSA-N 0 0 147.133 1.576 50 30 ADEARN C=CCOC(=O)C(F)(F)F 1577260 171207211 /nfs/dbraw/zinc/20/72/11/171207211.db2.gz XIVPVSIDXBTZLM-UHFFFAOYSA-N 0 0 154.087 1.278 50 30 in-vitro ADEARN C=C[C@@H](C)C(C)(C)O 1592395 171207231 /nfs/dbraw/zinc/20/72/31/171207231.db2.gz UXQHFIZCRSFVOJ-ZCFIWIBFSA-N 0 0 114.188 1.579 50 30 ADEARN C=CCOC(=O)CC 1683670 171207240 /nfs/dbraw/zinc/20/72/40/171207240.db2.gz XRFWKHVQMACVTA-UHFFFAOYSA-N 0 0 114.144 1.126 50 30 endogenous,in-man ADEARN CCCC#CC(=O)OCC 1732421 171207255 /nfs/dbraw/zinc/20/72/55/171207255.db2.gz ZFMNCZDBAHELNX-UHFFFAOYSA-N 0 0 140.182 1.353 50 30 ADEARN CC#CC[NH+](CC)CC 1666130 171207260 /nfs/dbraw/zinc/20/72/60/171207260.db2.gz GZDWCJZYZWTVCL-UHFFFAOYSA-N 0 0 125.215 1.352 50 30 ADEARN CCCC#C/C=C1/C=CC(=O)O1 1674393 171207279 /nfs/dbraw/zinc/20/72/79/171207279.db2.gz PHUPYFCPQIPDNQ-TWGQIWQCSA-N 0 0 162.188 1.787 50 30 biogenic,in-vitro ADEARN C=C(CO)CC(C)(C)C 1679557 171207347 /nfs/dbraw/zinc/20/73/47/171207347.db2.gz SSTMSMYLTOSLSY-UHFFFAOYSA-N 0 0 128.215 1.971 50 30 in-vitro ADEARN C#C[C@@H](O)c1ccccc1 1673125 171207352 /nfs/dbraw/zinc/20/73/52/171207352.db2.gz UIGLAZDLBZDVBL-SECBINFHSA-N 0 0 132.162 1.353 50 30 in-vitro ADEARN C=CCOC(=O)CC(C)C 1561524 171207434 /nfs/dbraw/zinc/20/74/34/171207434.db2.gz HOMAGVUCNZNWBC-UHFFFAOYSA-N 0 0 142.198 1.762 50 30 endogenous,in-man ADEARN C=CC(=C)C 1699876 171207451 /nfs/dbraw/zinc/20/74/51/171207451.db2.gz RRHGJUQNOFWUDK-UHFFFAOYSA-N 0 0 68.119 1.749 50 30 endogenous,in-man ADEARN C=CCOC(=O)OCC=C 1562404 171207471 /nfs/dbraw/zinc/20/74/71/171207471.db2.gz JKJWYKGYGWOAHT-UHFFFAOYSA-N 0 0 142.154 1.512 50 30 ADEARN C=CCOC(=O)CCC 1561518 171207514 /nfs/dbraw/zinc/20/75/14/171207514.db2.gz RMZIOVJHUJAAEY-UHFFFAOYSA-N 0 0 128.171 1.516 50 30 endogenous,in-man ADEARN C=CCOC(=O)/C=C/C 1561516 171207554 /nfs/dbraw/zinc/20/75/54/171207554.db2.gz WNJBUWVXSNLWEQ-HWKANZROSA-N 0 0 126.155 1.292 50 30 in-vitro ADEARN C=CCOC(=O)C(=C)C 1561515 171207589 /nfs/dbraw/zinc/20/75/89/171207589.db2.gz FBCQUCJYYPMKRO-UHFFFAOYSA-N 0 0 126.155 1.292 50 30 ADEARN C=CCOC(=O)CCC(=O)OCC=C 1577278 171207615 /nfs/dbraw/zinc/20/76/15/171207615.db2.gz HABAXTXIECRCKH-UHFFFAOYSA-N 0 0 198.218 1.225 50 30 in-vitro ADEARN C#CCOC(=O)c1ccc(OC)cc1 1590124 171207636 /nfs/dbraw/zinc/20/76/36/171207636.db2.gz LYTIBVJBIRGRAK-UHFFFAOYSA-N 0 0 190.198 1.485 50 30 ADEARN C#CCOC(=O)c1ccccc1 1581468 171207664 /nfs/dbraw/zinc/20/76/64/171207664.db2.gz NBDHEMWCIUHARG-UHFFFAOYSA-N 0 0 160.172 1.477 50 30 ADEARN C#CCOC(=O)Nc1ccccc1 1867044 171207791 /nfs/dbraw/zinc/20/77/91/171207791.db2.gz YSZCDDOREQFOHK-UHFFFAOYSA-N 0 0 175.187 1.868 50 30 ADEARN CC#CC(C)C 2390350 171207793 /nfs/dbraw/zinc/20/77/93/171207793.db2.gz SLMFWJQZLPEDDU-UHFFFAOYSA-N 0 0 82.146 1.666 50 30 in-vitro ADEARN CC#C[C@](C)(O)CCCC 2390314 171207817 /nfs/dbraw/zinc/20/78/17/171207817.db2.gz HWVNLGPDLREHJB-VIFPVBQESA-N 0 0 140.226 1.951 50 30 ADEARN C=C(C)OC 2041033 171207825 /nfs/dbraw/zinc/20/78/25/171207825.db2.gz YOWQWFMSQCOSBA-UHFFFAOYSA-N 0 0 72.107 1.166 50 30 ADEARN C=C[C@@](C)(O)CC 2040196 171207826 /nfs/dbraw/zinc/20/78/26/171207826.db2.gz HFYAEUXHCMTPOL-ZCFIWIBFSA-N 0 0 100.161 1.333 50 30 ADEARN CC[NH+](CC)CC#C[C@H](C)OC(C)=O 2466329 171207835 /nfs/dbraw/zinc/20/78/35/171207835.db2.gz DISFHTUZPFPOHZ-JTQLQIEISA-N 0 0 197.278 1.283 50 30 ADEARN CC[NH+](CC)CC#C[C@@H](C)OC(C)=O 2466328 171207840 /nfs/dbraw/zinc/20/78/40/171207840.db2.gz DISFHTUZPFPOHZ-SNVBAGLBSA-N 0 0 197.278 1.283 50 30 ADEARN CCC#C[C@@](C)(O)CC 2508038 171207842 /nfs/dbraw/zinc/20/78/42/171207842.db2.gz RPXNDOUSGSHEJE-QMMMGPOBSA-N 0 0 126.199 1.561 50 30 ADEARN C=CCCC(C)=O 1867148 171207844 /nfs/dbraw/zinc/20/78/44/171207844.db2.gz RNDVGJZUHCKENF-UHFFFAOYSA-N 0 0 98.145 1.542 50 30 in-vitro ADEARN C=C[C@@](C)(O)CCC 2002840 171207896 /nfs/dbraw/zinc/20/78/96/171207896.db2.gz JNLMZYGDTPRAMM-SSDOTTSWSA-N 0 0 114.188 1.724 50 30 ADEARN C=C(C)C#CCC 2390369 171207906 /nfs/dbraw/zinc/20/79/06/171207906.db2.gz IXPWKHNDQICVPZ-UHFFFAOYSA-N 0 0 94.157 1.976 50 30 ADEARN C=C(C)C#CC[C@H](O)CC 2390329 171207911 /nfs/dbraw/zinc/20/79/11/171207911.db2.gz NKMIXYCYQYWHMC-SECBINFHSA-N 0 0 138.210 1.727 50 30 ADEARN C#C[C@@H](O)CC(C)C 2390339 171207919 /nfs/dbraw/zinc/20/79/19/171207919.db2.gz NTNUBJHPRAMQPC-SSDOTTSWSA-N 0 0 112.172 1.027 50 30 in-vitro ADEARN C#C[C@@H](O)CCCC 2390332 171207936 /nfs/dbraw/zinc/20/79/36/171207936.db2.gz SHSFXAVQBIEYMK-SSDOTTSWSA-N 0 0 112.172 1.171 50 30 in-vitro ADEARN C#Cc1ccccn1 2390334 171207961 /nfs/dbraw/zinc/20/79/61/171207961.db2.gz NHUBNHMFXQNNMV-UHFFFAOYSA-N 0 0 103.124 1.063 50 30 in-vitro ADEARN CCC#CC1(O)CCCC1 2390300 171207987 /nfs/dbraw/zinc/20/79/87/171207987.db2.gz MUYNZFHFJRJANX-UHFFFAOYSA-N 0 0 138.210 1.705 50 30 ADEARN OCC/N=C/c1ccc(Cl)cc1 2166021 171208031 /nfs/dbraw/zinc/20/80/31/171208031.db2.gz KUDPDQIFBVYNGF-YRNVUSSQSA-N 0 0 183.638 1.751 50 30 ADEARN CC(=O)C#Cc1ccccc1 1995142 171208034 /nfs/dbraw/zinc/20/80/34/171208034.db2.gz UPEUQDJSUFHFQP-UHFFFAOYSA-N 0 0 144.173 1.627 50 30 in-vitro ADEARN CCC#CCC 2012820 171208061 /nfs/dbraw/zinc/20/80/61/171208061.db2.gz DQQNMIPXXNPGCV-UHFFFAOYSA-N 0 0 82.146 1.810 50 30 in-vitro ADEARN C#CCO[C@@H](C)OCC 2169934 171208074 /nfs/dbraw/zinc/20/80/74/171208074.db2.gz QKBBTQJLUGADEG-ZETCQYMHSA-N 0 0 128.171 1.019 50 30 ADEARN C#C[C@@H](O)CCCCC 2030988 171208114 /nfs/dbraw/zinc/20/81/14/171208114.db2.gz VUGRNZHKYVHZSN-MRVPVSSYSA-N 0 0 126.199 1.561 50 30 in-vitro ADEARN C#CCO[C@H](C)OCC 2169932 171208148 /nfs/dbraw/zinc/20/81/48/171208148.db2.gz QKBBTQJLUGADEG-SSDOTTSWSA-N 0 0 128.171 1.019 50 30 ADEARN C=CCOC(=O)/C(C)=C/C 1850805 171208166 /nfs/dbraw/zinc/20/81/66/171208166.db2.gz ODOZNBUSHKFCSH-FNORWQNLSA-N 0 0 140.182 1.682 50 30 ADEARN C#CCCO[C@@H]1CCCCO1 2031880 171208183 /nfs/dbraw/zinc/20/81/83/171208183.db2.gz ZQZSNKJFOFAJQX-VIFPVBQESA-N 0 0 154.209 1.553 50 30 ADEARN CCCCC#CC(=O)OCC 1732418 171208260 /nfs/dbraw/zinc/20/82/60/171208260.db2.gz GDCQMGYMFGPMCX-UHFFFAOYSA-N 0 0 154.209 1.743 50 30 ADEARN C#Cc1cccc(O)c1 2149788 171208272 /nfs/dbraw/zinc/20/82/72/171208272.db2.gz AODMJIOEGCBUQL-UHFFFAOYSA-N 0 0 118.135 1.374 50 30 in-vitro ADEARN CCC#CC(C)(C)O 2508036 171208493 /nfs/dbraw/zinc/20/84/93/171208493.db2.gz SPLYFWRRAFIWQH-UHFFFAOYSA-N 0 0 112.172 1.171 50 30 in-vitro ADEARN C#CCCN1C(=O)c2ccccc2C1=O 2509473 171209067 /nfs/dbraw/zinc/20/90/67/171209067.db2.gz YIMNQWSIQLKYOZ-UHFFFAOYSA-N 0 0 199.209 1.306 50 30 in-vitro ADEARN CS/C(=N/C#N)N1CCCC1 100782463 171211149 /nfs/dbraw/zinc/21/11/49/171211149.db2.gz FZDKIENKOSTPOW-VQHVLOKHSA-N 0 0 169.253 1.282 50 30 ADEARN C=C(Br)CN1CCCC1 20123727 171211385 /nfs/dbraw/zinc/21/13/85/171211385.db2.gz MKXIEWUWYKGNNB-UHFFFAOYSA-N 0 0 190.084 1.991 50 30 ADEARN O=Cc1ccc(C#CCCO)cc1 19088330 171211403 /nfs/dbraw/zinc/21/14/03/171211403.db2.gz JNMGWHGSRGUHJY-UHFFFAOYSA-N 0 0 174.199 1.233 50 30 in-vitro ADEARN N#Cc1ccc2[nH]c(=O)ccc2c1 21987143 171211973 /nfs/dbraw/zinc/21/19/73/171211973.db2.gz WXORYMJWFSZLIB-UHFFFAOYSA-N 0 0 170.171 1.400 50 30 in-vitro ADEARN C#C[C@@H](O)Cc1ccccc1 21998486 171212032 /nfs/dbraw/zinc/21/20/32/171212032.db2.gz OCGGBKUCKYBJSC-SNVBAGLBSA-N 0 0 146.189 1.223 50 30 in-vitro ADEARN C#CCN1CCCCCC1=O 34374503 171212426 /nfs/dbraw/zinc/21/24/26/171212426.db2.gz UWVBIUDCJKPZAV-UHFFFAOYSA-N 0 0 151.209 1.022 50 30 ADEARN C#CC(=O)CCc1ccccc1 34408147 171212493 /nfs/dbraw/zinc/21/24/93/171212493.db2.gz JIWISSMZWUSRFY-UHFFFAOYSA-N 0 0 158.200 1.822 50 30 in-vitro ADEARN C#CCCNC(=O)OC(C)(C)C 34413435 171212513 /nfs/dbraw/zinc/21/25/13/171212513.db2.gz BWNQTGRBVMERHU-UHFFFAOYSA-N 0 0 169.224 1.534 50 30 in-vitro ADEARN CCC#CCOCC 34514700 171212602 /nfs/dbraw/zinc/21/26/02/171212602.db2.gz CZJRAKLNHAXUMW-UHFFFAOYSA-N 0 0 112.172 1.436 50 30 ADEARN C=C(Br)CCCO 34621870 171212605 /nfs/dbraw/zinc/21/26/05/171212605.db2.gz FDTDLMYTGDRZHM-UHFFFAOYSA-N 0 0 165.030 1.668 50 30 ADEARN C#C[C@@H](C)NC(=O)OC(C)(C)C 34413433 171212656 /nfs/dbraw/zinc/21/26/56/171212656.db2.gz AMWSEGBTTPQUKW-SSDOTTSWSA-N 0 0 169.224 1.533 50 30 in-vitro ADEARN C/C=C/C(=O)CCCC#N 34545589 171212661 /nfs/dbraw/zinc/21/26/61/171212661.db2.gz NGUVRPAKDQEBHZ-GORDUTHDSA-N 0 0 137.182 1.825 50 30 ADEARN C#CCOCc1ccc(C#N)cc1 34958363 171212764 /nfs/dbraw/zinc/21/27/64/171212764.db2.gz GVQOTZVZHMIRQR-UHFFFAOYSA-N 0 0 171.199 1.708 50 30 ADEARN C=C(C[NH+]1CCCCC1)C(=O)[O-] 34179577 171212783 /nfs/dbraw/zinc/21/27/83/171212783.db2.gz VSSPIZRPHCYIAT-UHFFFAOYSA-N 0 0 169.224 1.113 50 30 ADEARN CC#CCCCCO 34060318 171212878 /nfs/dbraw/zinc/21/28/78/171212878.db2.gz NVDRTKDQNXWZSY-UHFFFAOYSA-N 0 0 112.172 1.172 50 30 in-vitro ADEARN C=C(CF)CF 114155180 171212892 /nfs/dbraw/zinc/21/28/92/171212892.db2.gz AKAQDSCODRVUDP-UHFFFAOYSA-N 0 0 92.088 1.482 50 30 ADEARN C#Cc1ccnc(F)c1 113822733 171212905 /nfs/dbraw/zinc/21/29/05/171212905.db2.gz ILBPOVDTQFWVJC-UHFFFAOYSA-N 0 0 121.114 1.202 50 30 in-vitro ADEARN N#CCCOCCc1ccccn1 15781966 171213344 /nfs/dbraw/zinc/21/33/44/171213344.db2.gz IYQGGWZFPLXHEE-UHFFFAOYSA-N 0 0 176.219 1.554 50 30 ADEARN C#CCOC(=O)NCCCC 35635759 171213429 /nfs/dbraw/zinc/21/34/29/171213429.db2.gz JTDBXHIIVZZXDH-UHFFFAOYSA-N 0 0 155.197 1.146 50 30 ADEARN C[Si](C)(C)C#CN1CCOCC1 169877107 171213908 /nfs/dbraw/zinc/21/39/08/171213908.db2.gz IZXPPXICNCVEFE-UHFFFAOYSA-N 0 0 183.327 1.157 50 30 ADEARN C#Cc1ccnc(Cl)c1F 169799079 171213916 /nfs/dbraw/zinc/21/39/16/171213916.db2.gz FNHBITWNOOBSAT-UHFFFAOYSA-N 0 0 155.559 1.855 50 30 ADEARN C[Si](C)(C)C#Cc1ncccc1N 169794094 171214181 /nfs/dbraw/zinc/21/41/81/171214181.db2.gz OUVCGGQBMJGLDX-UHFFFAOYSA-N 0 0 190.322 1.893 50 30 ADEARN C[Si](C)(C)C#CCCCO 169743342 171214275 /nfs/dbraw/zinc/21/42/75/171214275.db2.gz LIHAMNSEAAPIRM-UHFFFAOYSA-N 0 0 156.301 1.640 50 30 ADEARN C[Si](C)(C)C#Cc1cncnc1 169745578 171214342 /nfs/dbraw/zinc/21/43/42/171214342.db2.gz BESYUGWNHQDZIK-UHFFFAOYSA-N 0 0 176.295 1.706 50 30 ADEARN C[Si](C)(C)C#Cc1ncccn1 169804578 171214599 /nfs/dbraw/zinc/21/45/99/171214599.db2.gz ZMZRIHWNMOJBLC-UHFFFAOYSA-N 0 0 176.295 1.706 50 30 ADEARN C=C(CCO)[Si](C)(C)C 169828688 171214609 /nfs/dbraw/zinc/21/46/09/171214609.db2.gz JWMMCBVHDRHEDT-UHFFFAOYSA-N 0 0 144.290 1.802 50 30 ADEARN C[Si](C)(C)C#C[C@H](O)C1CC1 169893715 171214611 /nfs/dbraw/zinc/21/46/11/171214611.db2.gz CKDDJLLDFFRJLV-VIFPVBQESA-N 0 0 168.312 1.638 50 30 ADEARN CC(=O)/C=C/c1ccc(O)cc1 12341464 171214834 /nfs/dbraw/zinc/21/48/34/171214834.db2.gz OCNIKEFATSKIBE-NSCUHMNNSA-N 0 0 162.188 1.994 50 30 in-vitro ADEARN CCCCCCCC(N)=O 1686988 171214851 /nfs/dbraw/zinc/21/48/51/171214851.db2.gz LTHCSWBWNVGEFE-UHFFFAOYSA-N 0 0 143.230 1.832 50 30 in-vitro ADEARN C=CCOC(=O)C(C)C 5440339 171214937 /nfs/dbraw/zinc/21/49/37/171214937.db2.gz QNBDJTKBKITRJI-UHFFFAOYSA-N 0 0 128.171 1.372 50 30 in-vitro ADEARN C=CC(=O)C(C)C 1995273 171215003 /nfs/dbraw/zinc/21/50/03/171215003.db2.gz SNOYUTZWILESAI-UHFFFAOYSA-N 0 0 98.145 1.398 50 30 ADEARN N#CCCCCC#N 1683668 171215204 /nfs/dbraw/zinc/21/52/04/171215204.db2.gz BTGRAWJCKBQKAO-UHFFFAOYSA-N 0 0 108.144 1.594 50 30 in-vitro ADEARN CC(=O)Nc1ccc(C#N)cc1 127805 171215225 /nfs/dbraw/zinc/21/52/25/171215225.db2.gz UFKRTEWFEYWIHD-UHFFFAOYSA-N 0 0 160.176 1.517 50 30 in-vitro ADEARN N#CCCCCCC#N 1680886 171215259 /nfs/dbraw/zinc/21/52/59/171215259.db2.gz LLEVMYXEJUDBTA-UHFFFAOYSA-N 0 0 122.171 1.984 50 30 ADEARN Cc1ccccc1C#N 1693950 171215284 /nfs/dbraw/zinc/21/52/84/171215284.db2.gz NWPNXBQSRGKSJB-UHFFFAOYSA-N 0 0 117.151 1.867 50 30 ADEARN C=CCCCCO 1845660 171215377 /nfs/dbraw/zinc/21/53/77/171215377.db2.gz UIZVMOZAXAMASY-UHFFFAOYSA-N 0 0 100.161 1.335 50 30 ADEARN C/C=C/C(=O)CC 100011250 171216030 /nfs/dbraw/zinc/21/60/30/171216030.db2.gz FEWIGMWODIRUJM-HWKANZROSA-N 0 0 98.145 1.542 50 30 endogenous,in-man ADEARN CC(C)/C=N/O 100009367 171216179 /nfs/dbraw/zinc/21/61/79/171216179.db2.gz SYJPAKDNFZLSMV-HWKANZROSA-N 0 0 87.122 1.102 50 30 in-vitro ADEARN N#Cc1ncc(F)cc1[N+](=O)[O-] 35569481 171216687 /nfs/dbraw/zinc/21/66/87/171216687.db2.gz MRYPOWLVSCEADY-UHFFFAOYSA-N 0 0 167.099 1.001 50 30 in-vitro ADEARN CN(C)C(=O)C1(C#N)CCCCC1 44386722 171217683 /nfs/dbraw/zinc/21/76/83/171217683.db2.gz YTFHSUOWDGVVGC-UHFFFAOYSA-N 0 0 180.251 1.549 50 30 ADEARN N#CC1(C(=O)NC2CC2)CCCC1 40001099 171217774 /nfs/dbraw/zinc/21/77/74/171217774.db2.gz SRXBACJLBMMNKX-UHFFFAOYSA-N 0 0 178.235 1.349 50 30 ADEARN N#Cc1nc2cc(O)ccc2s1 45238079 171218413 /nfs/dbraw/zinc/21/84/13/171218413.db2.gz DTXINWSDUBHXMK-UHFFFAOYSA-N 0 0 176.200 1.874 50 30 in-vitro ADEARN CC1(C)OCC[C@@H]1C#N 75521449 171218857 /nfs/dbraw/zinc/21/88/57/171218857.db2.gz IORXUWLOWHNYMD-ZCFIWIBFSA-N 0 0 125.171 1.325 50 30 ADEARN Cc1ccnc(C#N)c1C 72231349 171218931 /nfs/dbraw/zinc/21/89/31/171218931.db2.gz OPNUUWMXUITYNB-UHFFFAOYSA-N 0 0 132.166 1.570 50 30 ADEARN CC(=O)Nc1ccc(C#N)cc1F 75568194 171219728 /nfs/dbraw/zinc/21/97/28/171219728.db2.gz RJQKBNJSMFICEY-UHFFFAOYSA-N 0 0 178.166 1.656 50 30 ADEARN N#Cc1n[nH]c2nccc(Cl)c12 261508966 171220431 /nfs/dbraw/zinc/22/04/31/171220431.db2.gz YRPLCRHBVJLMTF-UHFFFAOYSA-N 0 0 178.582 1.483 50 30 ADEARN C=CCCC(=O)C1CC1 82164385 171222478 /nfs/dbraw/zinc/22/24/78/171222478.db2.gz OIDXUJYURMOPIR-UHFFFAOYSA-N 0 0 124.183 1.932 50 30 in-vitro ADEARN C#CCCNCC(F)(F)F 82496831 171222670 /nfs/dbraw/zinc/22/26/70/171222670.db2.gz XJXSSYBIBFKTHZ-UHFFFAOYSA-N 0 0 151.131 1.162 50 30 in-vitro ADEARN CC#CCNc1cc(Cl)nc(N)n1 89914020 171224212 /nfs/dbraw/zinc/22/42/12/171224212.db2.gz XGMVENRTIHNQHF-UHFFFAOYSA-N 0 0 196.641 1.147 50 30 ADEARN C#C[C@@H](C)O[C@H]1CCCCO1 32230332 171225574 /nfs/dbraw/zinc/22/55/74/171225574.db2.gz NCRMIONWUHXVIT-BDAKNGLRSA-N 0 0 154.209 1.551 50 30 ADEARN N#Cc1c(N)ncc2c1CCCC2 31343410 171225725 /nfs/dbraw/zinc/22/57/25/171225725.db2.gz KBLVALNQDHHHHA-UHFFFAOYSA-N 0 0 173.219 1.414 50 30 ADEARN C#C[C@@H](C)O[C@@H]1CCCCO1 32230328 171225744 /nfs/dbraw/zinc/22/57/44/171225744.db2.gz NCRMIONWUHXVIT-RKDXNWHRSA-N 0 0 154.209 1.551 50 30 ADEARN C=CCCC 2013500 171213655 /nfs/dbraw/zinc/21/36/55/171213655.db2.gz YWAKXRMUMFPDSH-UHFFFAOYSA-N 0 0 70.135 1.973 50 30 in-vitro ADEARN Cc1cc(F)cc(/C(N)=N/O)c1 162463510 344209113 /nfs/dbraw/zinc/20/91/13/344209113.db2.gz VKHMLWOVWNULNP-UHFFFAOYSA-N 0 0 168.171 1.229 50 30 ADEARN CC(=O)CC1(C#N)CCOCC1 197845347 344360099 /nfs/dbraw/zinc/36/00/99/344360099.db2.gz QFZZQHDYGCTPCG-UHFFFAOYSA-N 0 0 167.208 1.286 50 30 ADEARN CC[C@H](C)[C@H](C=O)OC 202639429 344367271 /nfs/dbraw/zinc/36/72/71/344367271.db2.gz RGNLXKQOCWDZPK-BQBZGAKWSA-N 0 0 130.187 1.246 50 30 ADEARN CC[C@@H](C)[C@@H](C=O)OC 202639371 344367272 /nfs/dbraw/zinc/36/72/72/344367272.db2.gz RGNLXKQOCWDZPK-RNFRBKRXSA-N 0 0 130.187 1.246 50 30 ADEARN CC[C@@H](C)[C@H](C=O)OC 202639405 344367340 /nfs/dbraw/zinc/36/73/40/344367340.db2.gz RGNLXKQOCWDZPK-RQJHMYQMSA-N 0 0 130.187 1.246 50 30 ADEARN O=C1CCCN1C#Cc1ccccc1 218097988 344409917 /nfs/dbraw/zinc/40/99/17/344409917.db2.gz HTTSVXZDXSLAOJ-UHFFFAOYSA-N 0 0 185.226 1.618 50 30 ADEARN C[C@]1(C#N)CCC(=O)N1C1CC1 218776429 344416280 /nfs/dbraw/zinc/41/62/80/344416280.db2.gz RKNCOTNZYOLTHI-SECBINFHSA-N 0 0 164.208 1.053 50 30 ADEARN CC(C)(C=O)[C@@H]1CCCCO1 219235747 344421481 /nfs/dbraw/zinc/42/14/81/344421481.db2.gz OQHQZHQRAAQJMN-QMMMGPOBSA-N 0 0 156.225 1.781 50 30 in-vitro ADEARN C#CC[C@](C)(O)c1cccnc1 235716511 344764284 /nfs/dbraw/zinc/76/42/84/344764284.db2.gz FYQPOOSNURAQBR-JTQLQIEISA-N 0 0 161.204 1.312 50 30 ADEARN C#C[C@@H](C)N1C(=O)c2ccccc2C1=O 32222593 190610522 /nfs/dbraw/zinc/61/05/22/190610522.db2.gz SOGVFRFVTCHCLD-MRVPVSSYSA-N 0 0 199.209 1.304 50 30 in-vitro ADEARN C=CCCCCC(=O)OC 32223283 190610620 /nfs/dbraw/zinc/61/06/20/190610620.db2.gz RCMPWMPPJYBDKR-UHFFFAOYSA-N 0 0 142.198 1.906 50 30 ADEARN N#CC(=O)Nc1ccccc1F 100852840 190612267 /nfs/dbraw/zinc/61/22/67/190612267.db2.gz RZXUKVMIWQZNQP-UHFFFAOYSA-N 0 0 164.139 1.288 50 30 ADEARN CC(C)(C)OC(=O)N1CC[C@@H]1C#N 147883830 190613502 /nfs/dbraw/zinc/61/35/02/190613502.db2.gz WUFVFANOTQZHBP-SSDOTTSWSA-N 0 0 182.223 1.519 50 30 ADEARN C#Cc1ccc(OC(F)(F)F)cn1 238533385 344811325 /nfs/dbraw/zinc/81/13/25/344811325.db2.gz VTUCMJIHSSICFC-UHFFFAOYSA-N 0 0 187.120 1.962 50 30 ADEARN N#CCCNc1ccc(C#N)nc1 306577263 345454932 /nfs/dbraw/zinc/45/49/32/345454932.db2.gz UZXZFPYRSOMVNE-UHFFFAOYSA-N 0 0 172.191 1.279 50 30 ADEARN Cc1ccccc1OCC#N 3122411 204019742 /nfs/dbraw/zinc/01/97/42/204019742.db2.gz PLUADOZOKWWDIF-UHFFFAOYSA-N 0 0 147.177 1.897 50 30 in-vitro ADEARN N#CC(Cl)(Cl)Cl 3860796 204019807 /nfs/dbraw/zinc/01/98/07/204019807.db2.gz DRUIESSIVFYOMK-UHFFFAOYSA-N 0 0 144.388 1.880 50 30 in-vitro ADEARN C#C[C@@H](O)c1ccc(C)cc1 21998414 204020160 /nfs/dbraw/zinc/02/01/60/204020160.db2.gz QNRVVPCYHOFMFO-SNVBAGLBSA-N 0 0 146.189 1.662 50 30 ADEARN CN(C)c1ccc(C#N)cc1[N+](=O)[O-] 5393762 207351193 /nfs/dbraw/zinc/35/11/93/207351193.db2.gz ROVUKLFPIVOWOP-UHFFFAOYSA-N 0 0 191.190 1.532 50 30 ADEARN N#Cc1c(F)cncc1F 40566662 207352434 /nfs/dbraw/zinc/35/24/34/207352434.db2.gz QZUIHNOMVCGTEY-UHFFFAOYSA-N 0 0 140.092 1.231 50 30 in-vitro ADEARN Cc1ccccc1C(=O)C#N 100048126 207354721 /nfs/dbraw/zinc/35/47/21/207354721.db2.gz WYXWANVHOUGOBI-UHFFFAOYSA-N 0 0 145.161 1.701 50 30 in-vitro ADEARN C[C@@]1(c2ccccc2F)O[C@H]1C#N 307677871 346177817 /nfs/dbraw/zinc/17/78/17/346177817.db2.gz MRWVAIIDQIPNLV-UWVGGRQHSA-N 0 0 177.178 1.963 50 30 ADEARN N#Cc1cc(N2CCC3(CC3)C2)ccn1 400463447 346601370 /nfs/dbraw/zinc/60/13/70/346601370.db2.gz TVMDWAFWGPKGEU-UHFFFAOYSA-N 0 0 199.257 1.944 50 30 ADEARN O=CC1([C@H]2CCCCO2)CCC1 584880085 346747125 /nfs/dbraw/zinc/74/71/25/346747125.db2.gz KUINUQYYAOFCER-SECBINFHSA-N 0 0 168.236 1.925 50 30 ADEARN CC(C)CCC=O 1529424 351286399 /nfs/dbraw/zinc/28/63/99/351286399.db2.gz JGEGJYXHCFUMJF-UHFFFAOYSA-N 0 0 100.161 1.622 50 30 endogenous,in-man ADEARN O=C[C@H]1C[C@H]2C=C[C@@H]1C2 1561943 351287232 /nfs/dbraw/zinc/28/72/32/351287232.db2.gz AJIBZRIAUXVGQJ-XLPZGREQSA-N 0 0 122.167 1.398 50 30 ADEARN C[C@@]1(C#N)CCC(=O)C1 34621560 351444398 /nfs/dbraw/zinc/44/43/98/351444398.db2.gz OOGKBJYFGKSSNR-SSDOTTSWSA-N 0 0 123.155 1.269 50 30 ADEARN c1ccc2c(OC[C@@H]3CO3)noc2c1 35287455 351448856 /nfs/dbraw/zinc/44/88/56/351448856.db2.gz VDKDXDWRTWABCC-ZETCQYMHSA-N 0 0 191.186 1.605 50 30 in-vitro ADEARN O=c1cc(CS)nc2ccccn12 19415295 351389603 /nfs/dbraw/zinc/38/96/03/351389603.db2.gz KUFCXHYHIPEVSK-UHFFFAOYSA-N 0 0 192.243 1.124 50 30 in-vitro ADEARN CCOc1ccc(C(C=O)=CO)cc1 100000533 351686089 /nfs/dbraw/zinc/68/60/89/351686089.db2.gz UMVPEMMGDFYAMW-UHFFFAOYSA-N 0 0 192.214 1.567 50 30 in-vitro ADEARN N#CC1(CO)CCCC1 49804394 229143949 /nfs/dbraw/zinc/14/39/49/229143949.db2.gz XIONVAIUILQBNZ-UHFFFAOYSA-N 0 0 125.171 1.063 50 30 in-vitro ADEARN CCC(=O)O[C@@H]1CCC[C@@H]1C#N 212223352 409512032 /nfs/dbraw/zinc/51/20/32/409512032.db2.gz OQFIEFZZPYTTCS-HTQZYQBOSA-N 0 0 167.208 1.632 50 30 ADEARN N#Cc1nccc2[nH]ccc12 14401194 263604192 /nfs/dbraw/zinc/60/41/92/263604192.db2.gz KURHSTXYMIMHKH-UHFFFAOYSA-N 0 0 143.149 1.435 50 30 in-vitro ADEARN N#Cc1c(F)cnc2[nH]ccc12 14401154 263604405 /nfs/dbraw/zinc/60/44/05/263604405.db2.gz OUAZJINPTDHOAR-UHFFFAOYSA-N 0 0 161.139 1.574 50 30 in-vitro ADEARN Cc1cc(F)cc(C#N)c1[N+](=O)[O-] 306639183 267328833 /nfs/dbraw/zinc/32/88/33/267328833.db2.gz HIJILWAYUPCNPE-UHFFFAOYSA-N 0 0 180.138 1.914 50 30 ADEARN N#Cc1ccncc1OCC(F)F 130630208 268301661 /nfs/dbraw/zinc/30/16/61/268301661.db2.gz SXJYHUISGIWGSW-UHFFFAOYSA-N 0 0 184.145 1.597 50 30 ADEARN Cc1nc(Cl)c(C#N)cc1[N+](=O)[O-] 39432402 269924213 /nfs/dbraw/zinc/92/42/13/269924213.db2.gz FVZWFEILQHGLRN-UHFFFAOYSA-N 0 0 197.581 1.823 50 30 ADEARN N#Cc1nc[nH]c1C(F)(F)F 259882950 269947392 /nfs/dbraw/zinc/94/73/92/269947392.db2.gz VMARNLNIJSDAQF-UHFFFAOYSA-N 0 0 161.086 1.300 50 30 ADEARN N#Cc1coc(C(F)(F)F)n1 238580796 269979882 /nfs/dbraw/zinc/97/98/82/269979882.db2.gz INEHIDGQRZPCGC-UHFFFAOYSA-N 0 0 162.070 1.565 50 30 ADEARN C=CCO/N=C\c1ccncc1C 33866934 325598809 /nfs/dbraw/zinc/59/88/09/325598809.db2.gz CWVWILIKKMHQDN-WQLSENKSSA-N 0 0 176.219 1.927 50 30 ADEARN C=CCCCC[C@H](O)C(=C)C(=O)OC 43198576 325602219 /nfs/dbraw/zinc/60/22/19/325602219.db2.gz HNKKEJBZCBZFPX-JTQLQIEISA-N 0 0 198.262 1.823 50 30 ADEARN C=C(C[C@@H](O)C(C)C)[C@H](C)CO 43199115 325602223 /nfs/dbraw/zinc/60/22/23/325602223.db2.gz RIGJQFNHPBZSPU-NXEZZACHSA-N 0 0 172.268 1.578 50 30 ADEARN C=CCCC[C@H](O)C(=C)C(=O)OC 43198569 325602225 /nfs/dbraw/zinc/60/22/25/325602225.db2.gz RQGCWAMIBNPZPV-VIFPVBQESA-N 0 0 184.235 1.433 50 30 ADEARN C[C@H]1CC[C@H](C#N)O1 88142963 325611748 /nfs/dbraw/zinc/61/17/48/325611748.db2.gz UEAOJAJQUMKISH-NTSWFWBYSA-N 0 0 111.144 1.077 50 30 ADEARN COC(=O)[C@H]1CCC[C@H](C=O)C1 147046473 325624552 /nfs/dbraw/zinc/62/45/52/325624552.db2.gz OSEJUCOTKIRRNR-YUMQZZPRSA-N 0 0 170.208 1.165 50 30 in-vitro ADEARN CC(C)(C)C#N 1587676 325595452 /nfs/dbraw/zinc/59/54/52/325595452.db2.gz JAMNHZBIQDNHMM-UHFFFAOYSA-N 0 0 83.134 1.556 50 30 in-vitro ADEARN CCCC#N 1586661 325595322 /nfs/dbraw/zinc/59/53/22/325595322.db2.gz KVNRLNFWIYMESJ-UHFFFAOYSA-N 0 0 69.107 1.310 50 30 in-vitro ADEARN C=CCCC(=O)CC(=O)OC 1623933 325595636 /nfs/dbraw/zinc/59/56/36/325595636.db2.gz 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/nfs/dbraw/zinc/92/69/07/342926907.db2.gz JZGHSXBVKSMAKH-VMPITWQZSA-N 0 0 176.219 1.340 50 30 in-vitro ADEARN CN(C)/C=C/C(=O)c1ccccn1 109815 342926930 /nfs/dbraw/zinc/92/69/30/342926930.db2.gz BWERGHWJEBQNQV-SOFGYWHQSA-N 0 0 176.219 1.340 50 30 in-vitro ADEARN Cc1c(C#N)sc(C(N)=O)c1C 139338 342927664 /nfs/dbraw/zinc/92/76/64/342927664.db2.gz OQOIWRFVVMDMOK-UHFFFAOYSA-N 0 0 180.232 1.336 50 30 ADEARN N#CCC(=O)NCc1cccs1 139310 342927684 /nfs/dbraw/zinc/92/76/84/342927684.db2.gz GNUSPUIOGRNHSX-UHFFFAOYSA-N 0 0 180.232 1.278 50 30 ADEARN O=C1C=C(Cl)C(=O)C=C1Cl 135776 342927688 /nfs/dbraw/zinc/92/76/88/342927688.db2.gz LNXVNZRYYHFMEY-UHFFFAOYSA-N 0 0 176.986 1.384 50 30 in-vitro ADEARN CN(C)/C=C/C(=O)c1ccccc1 142382 342928094 /nfs/dbraw/zinc/92/80/94/342928094.db2.gz HUTKDPINCSJXAA-CMDGGOBGSA-N 0 0 175.231 1.945 50 30 in-vitro ADEARN C[C@]12CCC(=O)C=C1NC(=O)CC2 142569 342928128 /nfs/dbraw/zinc/92/81/28/342928128.db2.gz IDCSGJHJVCJEBO-SNVBAGLBSA-N 0 0 179.219 1.150 50 30 ADEARN C[C@@]12CCC(=O)C=C1NC(=O)CC2 142570 342928146 /nfs/dbraw/zinc/92/81/46/342928146.db2.gz IDCSGJHJVCJEBO-JTQLQIEISA-N 0 0 179.219 1.150 50 30 ADEARN CCC(=O)Nc1ccc(C#N)cc1 143199 342928296 /nfs/dbraw/zinc/92/82/96/342928296.db2.gz VFDJCIHJJXJTPQ-UHFFFAOYSA-N 0 0 174.203 1.907 50 30 in-vitro ADEARN CC(=O)/C=C/c1ccco1 154592 342928612 /nfs/dbraw/zinc/92/86/12/342928612.db2.gz GBKGJMYPQZODMI-SNAWJCMRSA-N 0 0 136.150 1.882 50 30 biogenic,in-vitro ADEARN O=C1C=C(Cl)C(=O)C(Cl)=C1 155115 342928956 /nfs/dbraw/zinc/92/89/56/342928956.db2.gz JCARTGJGWCGSSU-UHFFFAOYSA-N 0 0 176.986 1.384 50 30 in-vitro ADEARN N#Cc1ccc2cccc(O)c2n1 156915 342929338 /nfs/dbraw/zinc/92/93/38/342929338.db2.gz KUQKKIBQVSFDHX-UHFFFAOYSA-N 0 0 170.171 1.812 50 30 in-vitro ADEARN N#Cc1ccc([N+](=O)[O-])o1 156982 342929365 /nfs/dbraw/zinc/92/93/65/342929365.db2.gz DUJNJLFQOODDNJ-UHFFFAOYSA-N 0 0 138.082 1.059 50 30 in-vitro ADEARN N#Cc1ccccc1N 157544 342929422 /nfs/dbraw/zinc/92/94/22/342929422.db2.gz HLCPWBZNUKCSBN-UHFFFAOYSA-N 0 0 118.139 1.140 50 30 in-vitro ADEARN N#Cc1nccnc1Cl 161160 342930013 /nfs/dbraw/zinc/93/00/13/342930013.db2.gz SDLFAEGTVBPHBK-UHFFFAOYSA-N 0 0 139.545 1.002 50 30 in-vitro ADEARN C[C@@]1(c2ccccc2)O[C@H]1C#N 162231 342930016 /nfs/dbraw/zinc/93/00/16/342930016.db2.gz QCAMDQRKWIVWKA-UWVGGRQHSA-N 0 0 159.188 1.824 50 30 ADEARN N#Cc1ccc2nonc2c1 161282 342930020 /nfs/dbraw/zinc/93/00/20/342930020.db2.gz KTYXSXUKPAXKOW-UHFFFAOYSA-N 0 0 145.121 1.094 50 30 ADEARN Cc1cc(O)cc(C)c1C#N 162654 342930088 /nfs/dbraw/zinc/93/00/88/342930088.db2.gz KZEJTKHRBQWACL-UHFFFAOYSA-N 0 0 147.177 1.881 50 30 in-vitro ADEARN CN(C)/N=C/c1cc(Cl)ccc1O 162757 342930131 /nfs/dbraw/zinc/93/01/31/342930131.db2.gz AQTCJZXPKUPBKW-IZZDOVSWSA-N 0 0 198.653 1.941 50 30 ADEARN N#Cc1c(F)cccc1F 164372 342930317 /nfs/dbraw/zinc/93/03/17/342930317.db2.gz BNBRIFIJRKJGEI-UHFFFAOYSA-N 0 0 139.104 1.836 50 30 in-vitro ADEARN C[C@@]12CCC(=O)C=C1CCC2=O 162728 342930141 /nfs/dbraw/zinc/93/01/41/342930141.db2.gz FNYAZSZTENLTRT-SNVBAGLBSA-N 0 0 164.204 1.645 50 30 in-vitro ADEARN CCC(CC)=NO 160693 342930165 /nfs/dbraw/zinc/93/01/65/342930165.db2.gz NAQQTJZRCYNBRX-UHFFFAOYSA-N 0 0 101.149 1.637 50 30 in-vitro ADEARN CNc1ccc(C#N)cc1N 161891 342930208 /nfs/dbraw/zinc/93/02/08/342930208.db2.gz ZZVVQSAUJWSQBV-UHFFFAOYSA-N 0 0 147.181 1.182 50 30 in-vitro ADEARN N#Cc1ccccc1F 164450 342930436 /nfs/dbraw/zinc/93/04/36/342930436.db2.gz GDHXJNRAJRCGMX-UHFFFAOYSA-N 0 0 121.114 1.697 50 30 in-vitro ADEARN Cc1csc(CC#N)n1 164976 342930453 /nfs/dbraw/zinc/93/04/53/342930453.db2.gz XSRRCOBFMZWKJR-UHFFFAOYSA-N 0 0 138.195 1.518 50 30 in-vitro ADEARN N#Cc1c(N)c(F)c(C#N)c(F)c1F 163696 342930481 /nfs/dbraw/zinc/93/04/81/342930481.db2.gz JJQQOCSLHWPLLT-UHFFFAOYSA-N 0 0 197.119 1.429 50 30 ADEARN CC1=CC(=O)C(C(C)C)=CC1=O 164367 342930548 /nfs/dbraw/zinc/93/05/48/342930548.db2.gz KEQHJBNSCLWCAE-UHFFFAOYSA-N 0 0 164.204 1.667 50 30 endogenous,in-man ADEARN N#Cc1c(F)cc(F)cc1F 164883 342930578 /nfs/dbraw/zinc/93/05/78/342930578.db2.gz HTKFGTCCOJIUIK-UHFFFAOYSA-N 0 0 157.094 1.976 50 30 in-vitro ADEARN Cc1ccc(C#N)c(Cl)n1 166495 342930722 /nfs/dbraw/zinc/93/07/22/342930722.db2.gz YSBNBAYNISAUIT-UHFFFAOYSA-N 0 0 152.584 1.915 50 30 ADEARN N#C[C@@H](C=O)c1ccccc1 166005 342930724 /nfs/dbraw/zinc/93/07/24/342930724.db2.gz MGDKAIHGKFPFTO-VIFPVBQESA-N 0 0 145.161 1.493 50 30 in-vitro ADEARN Cc1cc(C)n2ncc(C#N)c2n1 165942 342930738 /nfs/dbraw/zinc/93/07/38/342930738.db2.gz KKTGTASECSGJJD-UHFFFAOYSA-N 0 0 172.191 1.218 50 30 ADEARN N#Cc1ccccc1NC(N)=S 166314 342930760 /nfs/dbraw/zinc/93/07/60/342930760.db2.gz JNKLQFHXYCVOQX-UHFFFAOYSA-N 0 0 177.232 1.214 50 30 ADEARN Cc1c(C#N)cccc1C#N 170164 342930877 /nfs/dbraw/zinc/93/08/77/342930877.db2.gz SVQCNROYIFLAMR-UHFFFAOYSA-N 0 0 142.161 1.738 50 30 in-vitro ADEARN Cc1ccc(C#N)c([N+](=O)[O-])c1 167229 342930837 /nfs/dbraw/zinc/93/08/37/342930837.db2.gz QGBSLPHQCUIZKK-UHFFFAOYSA-N 0 0 162.148 1.775 50 30 in-vitro ADEARN N#Cc1ccc(OC[C@H]2CO2)cc1 170083 342930842 /nfs/dbraw/zinc/93/08/42/342930842.db2.gz WREXVDPOLDOXJL-JTQLQIEISA-N 0 0 175.187 1.336 50 30 in-vitro ADEARN Cc1ccc(/C=N\O)o1 169291 342930847 /nfs/dbraw/zinc/93/08/47/342930847.db2.gz VJBRLHBYLMMWER-DAXSKMNVSA-N 0 0 125.127 1.396 50 30 ADEARN Cc1nc(C#N)cs1 166074 342930900 /nfs/dbraw/zinc/93/09/00/342930900.db2.gz YYRJTQRYMNMUCR-UHFFFAOYSA-N 0 0 124.168 1.323 50 30 in-vitro ADEARN N#Cc1c(N)sc2c1CCOC2 168879 342930906 /nfs/dbraw/zinc/93/09/06/342930906.db2.gz XCCSOSJCWRZLPA-UHFFFAOYSA-N 0 0 180.232 1.275 50 30 in-vitro ADEARN CC1(C)Nc2ccccc2C(=O)N1O 196129 342931593 /nfs/dbraw/zinc/93/15/93/342931593.db2.gz BWBLXIQMQNYKRY-UHFFFAOYSA-N 0 0 192.218 1.680 50 30 ADEARN Cc1ccc(/C=N/n2cnnc2)cc1 244657 342932090 /nfs/dbraw/zinc/93/20/90/342932090.db2.gz LDUDOXLNNOIDQQ-AWNIVKPZSA-N 0 0 186.218 1.469 50 30 ADEARN CC[C@@](C#N)(C(N)=O)c1ccccc1 262710 342932377 /nfs/dbraw/zinc/93/23/77/342932377.db2.gz QKSRTQXCXWMMLG-NSHDSACASA-N 0 0 188.230 1.343 50 30 in-vitro ADEARN N#Cc1ccccc1NCn1cncn1 270473 342932459 /nfs/dbraw/zinc/93/24/59/342932459.db2.gz ZAAHCPBCBIYZPG-UHFFFAOYSA-N 0 0 199.217 1.219 50 30 ADEARN Cc1ccc(/C=N/n2cnnc2)o1 255726 342932494 /nfs/dbraw/zinc/93/24/94/342932494.db2.gz LQNDVNAARCNXJP-NYYWCZLTSA-N 0 0 176.179 1.062 50 30 ADEARN Cc1ccsc1/C=N/n1cnnc1 255796 342932501 /nfs/dbraw/zinc/93/25/01/342932501.db2.gz RHWLAJGSMALZQE-NYYWCZLTSA-N 0 0 192.247 1.530 50 30 ADEARN N#CCC(=O)NCc1ccc(F)cc1 258202 342932554 /nfs/dbraw/zinc/93/25/54/342932554.db2.gz JMWIYDKCDJIKLV-UHFFFAOYSA-N 0 0 192.193 1.356 50 30 in-vitro ADEARN CCC1(C)C(C#N)(C#N)C1(C#N)C#N 294589 342932816 /nfs/dbraw/zinc/93/28/16/342932816.db2.gz RCQUCCNRYJPYCP-UHFFFAOYSA-N 0 0 184.202 1.483 50 30 ADEARN O[C@@H](C#CC1CC1)c1ccco1 281094 342932818 /nfs/dbraw/zinc/93/28/18/342932818.db2.gz MSZRWYGWFXUTSC-VIFPVBQESA-N 0 0 162.188 1.726 50 30 ADEARN C[C@](O)(CC#N)c1ccccc1 294711 342932913 /nfs/dbraw/zinc/93/29/13/342932913.db2.gz FOVDKSJKIUPIQK-JTQLQIEISA-N 0 0 161.204 1.808 50 30 ADEARN N#CCC(=O)c1ccc(N)cc1 294994 342932943 /nfs/dbraw/zinc/93/29/43/342932943.db2.gz BEWGVKVWWKCFHO-UHFFFAOYSA-N 0 0 160.176 1.365 50 30 ADEARN Cc1cccnc1C#N 335976 342933976 /nfs/dbraw/zinc/93/39/76/342933976.db2.gz WBXZCDIZXWDPBL-UHFFFAOYSA-N 0 0 118.139 1.262 50 30 in-vitro ADEARN Cc1c(C#N)sc(N)c1C#N 335260 342934018 /nfs/dbraw/zinc/93/40/18/342934018.db2.gz GCSCENSWKWQJQG-UHFFFAOYSA-N 0 0 163.205 1.382 50 30 ADEARN Cc1cccc(C#N)n1 335261 342934052 /nfs/dbraw/zinc/93/40/52/342934052.db2.gz CMADFEQMYFNYCF-UHFFFAOYSA-N 0 0 118.139 1.262 50 30 in-vitro ADEARN Cc1ccc(/C=N/O)s1 334142 342934147 /nfs/dbraw/zinc/93/41/47/342934147.db2.gz XRUDLQMYHUIYOJ-QPJJXVBHSA-N 0 0 141.195 1.865 50 30 ADEARN N#Cc1ccc2c(c1)COC2=O 337934 342934267 /nfs/dbraw/zinc/93/42/67/342934267.db2.gz XEEGWTLAFIZLSF-UHFFFAOYSA-N 0 0 159.144 1.229 50 30 in-vitro ADEARN N#Cc1nc(-c2ccccc2)[nH]c1C#N 337548 342934418 /nfs/dbraw/zinc/93/44/18/342934418.db2.gz PGSHQANDAMACEF-UHFFFAOYSA-N 0 0 194.197 1.820 50 30 in-vitro ADEARN N#CC(C#N)=NNc1ccc(C#N)cc1 358140 342934676 /nfs/dbraw/zinc/93/46/76/342934676.db2.gz FMYMDEPLLXDYGC-UHFFFAOYSA-N 0 0 195.185 1.373 50 30 ADEARN N#CC(C#N)=NNc1ccc(F)cc1 358054 342934766 /nfs/dbraw/zinc/93/47/66/342934766.db2.gz DOIGJTLRJDPQLN-UHFFFAOYSA-N 0 0 188.165 1.641 50 30 ADEARN Cc1c(/C=C/C(=O)C2CC2)cnn1C 373629 342935204 /nfs/dbraw/zinc/93/52/04/342935204.db2.gz POGCZOLQZSMYQK-AATRIKPKSA-N 0 0 190.246 1.721 50 30 ADEARN N#Cc1ccccc1C#N 388436 342935936 /nfs/dbraw/zinc/93/59/36/342935936.db2.gz XQZYPMVTSDWCCE-UHFFFAOYSA-N 0 0 128.134 1.430 50 30 in-vitro ADEARN CC(=O)O[C@@H](C#N)c1ccco1 394179 342937188 /nfs/dbraw/zinc/93/71/88/342937188.db2.gz CGGSYJJOFDQNJX-QMMMGPOBSA-N 0 0 165.148 1.407 50 30 in-vitro ADEARN CC(=O)O[C@@H](C#N)c1ccccc1 395616 342937448 /nfs/dbraw/zinc/93/74/48/342937448.db2.gz MUXDFYRMYMEGCM-JTQLQIEISA-N 0 0 175.187 1.814 50 30 in-vitro ADEARN N#CCC(=O)OC1CCCCC1 396257 342937809 /nfs/dbraw/zinc/93/78/09/342937809.db2.gz YESQLMJPTKPRSK-UHFFFAOYSA-N 0 0 167.208 1.776 50 30 in-vitro ADEARN CC(=O)Nc1ccc(C#N)c(C)c1 404119 342938644 /nfs/dbraw/zinc/93/86/44/342938644.db2.gz SRCREJLHAPEANJ-UHFFFAOYSA-N 0 0 174.203 1.825 50 30 ADEARN Cc1ccc(C#N)o1 403421 342938716 /nfs/dbraw/zinc/93/87/16/342938716.db2.gz XGCRBVWSFYTMEC-UHFFFAOYSA-N 0 0 107.112 1.460 50 30 in-vitro ADEARN COc1ccccc1C#N 407057 342938899 /nfs/dbraw/zinc/93/88/99/342938899.db2.gz FSTPMFASNVISBU-UHFFFAOYSA-N 0 0 133.150 1.567 50 30 in-vitro ADEARN COc1ccccc1CC#N 406907 342938996 /nfs/dbraw/zinc/93/89/96/342938996.db2.gz DWJKILXTMUGXOU-UHFFFAOYSA-N 0 0 147.177 1.761 50 30 in-vitro ADEARN C#C[C@@H](O)c1ccc(OC)c(OC)c1 409574 342939140 /nfs/dbraw/zinc/93/91/40/342939140.db2.gz QSTWINSINQGTDH-SECBINFHSA-N 0 0 192.214 1.370 50 30 ADEARN COc1ccc(OC)c(C#N)c1C#N 481571 342939580 /nfs/dbraw/zinc/93/95/80/342939580.db2.gz RBECBXIJJTWGFS-UHFFFAOYSA-N 0 0 188.186 1.447 50 30 ADEARN Cc1cc(=O)n(CC#N)c2ccccc12 480227 342939748 /nfs/dbraw/zinc/93/97/48/342939748.db2.gz GZWLNRLWVGFZRI-UHFFFAOYSA-N 0 0 198.225 1.834 50 30 ADEARN CCC(=O)Nc1cccc(C#N)c1 493228 342939991 /nfs/dbraw/zinc/93/99/91/342939991.db2.gz GPQZNTIOOWYTON-UHFFFAOYSA-N 0 0 174.203 1.907 50 30 in-vitro ADEARN N#CCC(=O)Nc1cccc(F)c1 484481 342940030 /nfs/dbraw/zinc/94/00/30/342940030.db2.gz RUDCQQISSGIFRX-UHFFFAOYSA-N 0 0 178.166 1.678 50 30 in-vitro ADEARN Cc1ccc(CNC(=O)CC#N)cc1 483462 342940035 /nfs/dbraw/zinc/94/00/35/342940035.db2.gz ICLYDXJODBRAID-UHFFFAOYSA-N 0 0 188.230 1.525 50 30 in-vitro ADEARN COc1ccccc1[C@@H](O)CC#N 501203 342940422 /nfs/dbraw/zinc/94/04/22/342940422.db2.gz CIDAGKOSEVZIMA-VIFPVBQESA-N 0 0 177.203 1.642 50 30 ADEARN Cc1ccc2[nH]c(CC#N)nc2c1 513956 342940453 /nfs/dbraw/zinc/94/04/53/342940453.db2.gz PDULDINSGIRDOX-UHFFFAOYSA-N 0 0 171.203 1.937 50 30 ADEARN CCC(=O)Nc1ccccc1C#N 513758 342940472 /nfs/dbraw/zinc/94/04/72/342940472.db2.gz PIBKRHDFKULILH-UHFFFAOYSA-N 0 0 174.203 1.907 50 30 ADEARN Cc1ccc(C#N)c(=S)[nH]1 523731 342940811 /nfs/dbraw/zinc/94/08/11/342940811.db2.gz AYJDNDNJGGAULS-UHFFFAOYSA-N 0 0 150.206 1.924 50 30 ADEARN Cc1ccccc1/C=N/n1cnnc1 520726 342940921 /nfs/dbraw/zinc/94/09/21/342940921.db2.gz WFXHZDHDHXPXMP-AWNIVKPZSA-N 0 0 186.218 1.469 50 30 ADEARN O=c1c(/C=N/O)coc2ccccc12 522918 342940924 /nfs/dbraw/zinc/94/09/24/342940924.db2.gz MMIBNGDNUPBZNT-VZUCSPMQSA-N 0 0 189.170 1.601 50 30 in-vitro ADEARN CC1=CC(=O)C(C)=C(C)C1=O 572112 342941069 /nfs/dbraw/zinc/94/10/69/342941069.db2.gz QIXDHVDGPXBRRD-UHFFFAOYSA-N 0 0 150.177 1.421 50 30 ADEARN CCc1cc(C#N)c(O)cn1 850338 342941488 /nfs/dbraw/zinc/94/14/88/342941488.db2.gz SJNRYGDBUCMEOA-UHFFFAOYSA-N 0 0 148.165 1.221 50 30 ADEARN CC(C)C#N 901364 342942080 /nfs/dbraw/zinc/94/20/80/342942080.db2.gz LRDFRRGEGBBSRN-UHFFFAOYSA-N 0 0 69.107 1.166 50 30 in-vitro ADEARN CC(C)S 897493 342942133 /nfs/dbraw/zinc/94/21/33/342942133.db2.gz KJRCEJOSASVSRA-UHFFFAOYSA-N 0 0 76.164 1.325 50 30 endogenous,in-man ADEARN N#Cc1c(N)ssc1=S 967187 342942382 /nfs/dbraw/zinc/94/23/82/342942382.db2.gz IXPKEXWZTKXQBC-UHFFFAOYSA-N 0 0 174.275 1.993 50 30 in-vitro ADEARN CC1(C)NOC(=O)c2ccccc2N1 1016477 342942550 /nfs/dbraw/zinc/94/25/50/342942550.db2.gz DNGYJDTYIZRYML-UHFFFAOYSA-N 0 0 192.218 1.510 50 30 ADEARN Cc1ccnc(NC(=O)CC#N)c1 995245 342942827 /nfs/dbraw/zinc/94/28/27/342942827.db2.gz VBWZRNAQFLUSLN-UHFFFAOYSA-N 0 0 175.191 1.242 50 30 in-vitro ADEARN C#C[C@@](C)(O)[C@@H]1C[C@H]2C=C[C@@H]1C2 1072500 342943178 /nfs/dbraw/zinc/94/31/78/342943178.db2.gz FNQWHJAPJGOWMA-LNFKQOIKSA-N 0 0 162.232 1.583 50 30 ADEARN Cc1nn(-c2ccccc2)c(N)c1C#N 1022285 342943182 /nfs/dbraw/zinc/94/31/82/342943182.db2.gz VWOYPUVIGCTVSC-UHFFFAOYSA-N 0 0 198.229 1.635 50 30 in-vitro ADEARN Cc1[nH]c(C#N)c(C)c1C=O 1075938 342943290 /nfs/dbraw/zinc/94/32/90/342943290.db2.gz VIKAOEYUWJYWRC-UHFFFAOYSA-N 0 0 148.165 1.316 50 30 ADEARN CN(C)C=CC(O)=C1CCCCC1=O 1384448 342944427 /nfs/dbraw/zinc/94/44/27/342944427.db2.gz IFEPKNQVEZGKNV-FCZSHJHJSA-N 0 0 195.262 1.390 50 30 ADEARN CN(C)C=CC(O)=C1CCCCC1=O 1384446 342944457 /nfs/dbraw/zinc/94/44/57/342944457.db2.gz IFEPKNQVEZGKNV-FLOXNTQESA-N 0 0 195.262 1.390 50 30 ADEARN CN(C)/C=C/C(=O)c1ccoc1 1386456 342944660 /nfs/dbraw/zinc/94/46/60/342944660.db2.gz JYNBBGZIKXUJAK-HWKANZROSA-N 0 0 165.192 1.538 50 30 ADEARN CC1=CC(=O)[C@]23C[C@]12C(=O)C=C3C 1400262 342944961 /nfs/dbraw/zinc/94/49/61/342944961.db2.gz UTUNACIZHNSADK-GHMZBOCLSA-N 0 0 174.199 1.421 50 30 ADEARN Cc1cc(C)n2c(C#N)c(C#N)nc2n1 1403421 342944989 /nfs/dbraw/zinc/94/49/89/342944989.db2.gz ARVGAYMACPIYRJ-UHFFFAOYSA-N 0 0 197.201 1.090 50 30 ADEARN Cc1cc(C)n2cnc(C#N)c2n1 1403422 342945029 /nfs/dbraw/zinc/94/50/29/342945029.db2.gz BJPHEIVTTKIMHF-UHFFFAOYSA-N 0 0 172.191 1.218 50 30 ADEARN N#Cc1cccc(-c2ccnc(N)n2)c1 1395709 342945055 /nfs/dbraw/zinc/94/50/55/342945055.db2.gz MEFJORIEWAGXCL-UHFFFAOYSA-N 0 0 196.213 1.597 50 30 in-vitro ADEARN N#C[C@@H]1CC(c2ccc(O)cc2)=NO1 1425868 342945302 /nfs/dbraw/zinc/94/53/02/342945302.db2.gz MOXGVFSXCKCHIF-VIFPVBQESA-N 0 0 188.186 1.409 50 30 ADEARN N#Cc1c(N)ccc2ncccc12 1427003 342945352 /nfs/dbraw/zinc/94/53/52/342945352.db2.gz PYCIBXGKTGBHHF-UHFFFAOYSA-N 0 0 169.187 1.689 50 30 ADEARN N#Cc1c(F)c(N)c(F)c(F)c1C#N 1507036 342946161 /nfs/dbraw/zinc/94/61/61/342946161.db2.gz DWSBLPOJFMENII-UHFFFAOYSA-N 0 0 197.119 1.429 50 30 ADEARN C=C(C)Br 1562138 342947502 /nfs/dbraw/zinc/94/75/02/342947502.db2.gz PHMRPWPDDRGGGF-UHFFFAOYSA-N 0 0 120.977 1.915 50 30 ADEARN CCCCCOS(C)(=O)=O 1571165 342948191 /nfs/dbraw/zinc/94/81/91/342948191.db2.gz GZQUFIUZBLOTMM-UHFFFAOYSA-N 0 0 166.242 1.153 50 30 ADEARN CN(C)/C=N/c1nccs1 1575694 342948386 /nfs/dbraw/zinc/94/83/86/342948386.db2.gz ZELZXDZNESXMHQ-VMPITWQZSA-N 0 0 155.226 1.365 50 30 ADEARN Cc1nnc(Cl)c(C#N)c1C 1577995 342948801 /nfs/dbraw/zinc/94/88/01/342948801.db2.gz AOOOVEFJANVAOL-UHFFFAOYSA-N 0 0 167.599 1.619 50 30 in-vitro ADEARN CC[C@@](C)(O)C#C[C@](C)(O)CC 1587777 342949441 /nfs/dbraw/zinc/94/94/41/342949441.db2.gz NUYADIDKTLPDGG-NXEZZACHSA-N 0 0 170.252 1.312 50 30 ADEARN CC1(C)C[C@H]1C#N 1598140 342950903 /nfs/dbraw/zinc/95/09/03/342950903.db2.gz CZPCJHBAFHCDRE-YFKPBYRVSA-N 0 0 95.145 1.556 50 30 in-vitro ADEARN CCCCCCCCS(N)(=O)=O 1602583 342951301 /nfs/dbraw/zinc/95/13/01/342951301.db2.gz QWOKKHXWFDAJCZ-UHFFFAOYSA-N 0 0 193.312 1.635 50 30 ADEARN CCCCCCCCC(=O)NCO 1600474 342951315 /nfs/dbraw/zinc/95/13/15/342951315.db2.gz NDENIKIKWXFRDN-UHFFFAOYSA-N 0 0 187.283 1.803 50 30 ADEARN Cc1nc(Cl)nc(Cl)c1C#N 1605017 342951591 /nfs/dbraw/zinc/95/15/91/342951591.db2.gz YQBPLKJZELWYDH-UHFFFAOYSA-N 0 0 188.017 1.964 50 30 in-vitro ADEARN Cc1cnc(C#N)c(Cl)n1 1605887 342951598 /nfs/dbraw/zinc/95/15/98/342951598.db2.gz SMGGFRMRMZFJEV-UHFFFAOYSA-N 0 0 153.572 1.310 50 30 in-vitro ADEARN CN(C)/N=C/c1ccccc1 1604463 342951619 /nfs/dbraw/zinc/95/16/19/342951619.db2.gz IXEGSTUUYSHYCN-CSKARUKUSA-N 0 0 148.209 1.582 50 30 ADEARN CCCCOC(=O)CC#N 1609011 342951884 /nfs/dbraw/zinc/95/18/84/342951884.db2.gz DJACTCNGCHPGOI-UHFFFAOYSA-N 0 0 141.170 1.243 50 30 ADEARN Cc1cccc(=O)n1CCC#N 1610511 342951992 /nfs/dbraw/zinc/95/19/92/342951992.db2.gz HFQWOKTZAHKVGT-UHFFFAOYSA-N 0 0 162.192 1.070 50 30 ADEARN CC#CC1(O)CCCCC1 1620945 342952725 /nfs/dbraw/zinc/95/27/25/342952725.db2.gz UTISCLIDFORRJP-UHFFFAOYSA-N 0 0 138.210 1.705 50 30 ADEARN C=CCC#N 1641012 342953795 /nfs/dbraw/zinc/95/37/95/342953795.db2.gz SJNALLRHIVGIBI-UHFFFAOYSA-N 0 0 67.091 1.086 50 30 endogenous,in-man ADEARN CC[C@@H](C)C#N 1648961 342954061 /nfs/dbraw/zinc/95/40/61/342954061.db2.gz RCEJCSULJQNRQQ-RXMQYKEDSA-N 0 0 83.134 1.556 50 30 in-vitro ADEARN CCCC1C(C#N)(C#N)C1(C#N)C#N 1643761 342954181 /nfs/dbraw/zinc/95/41/81/342954181.db2.gz JRUVRPIGBHDROS-UHFFFAOYSA-N 0 0 184.202 1.483 50 30 ADEARN N#Cc1nc(C2CC2)oc1N 1649649 342954318 /nfs/dbraw/zinc/95/43/18/342954318.db2.gz MTHZIZXCFVBICT-UHFFFAOYSA-N 0 0 149.153 1.006 50 30 ADEARN C[N@@H+]1CCc2c(sc(N)c2C#N)C1 1654180 342954321 /nfs/dbraw/zinc/95/43/21/342954321.db2.gz WVPOJZUKIIRHOQ-UHFFFAOYSA-N 0 0 193.275 1.190 50 30 in-vitro ADEARN CCCC[C@@H](C(=O)OCC)[N+](=O)[O-] 1666928 342955616 /nfs/dbraw/zinc/95/56/16/342955616.db2.gz BOMJMFPCSAPKAO-ZETCQYMHSA-N 0 0 189.211 1.385 50 30 ADEARN CCCCC=O 1667603 342955691 /nfs/dbraw/zinc/95/56/91/342955691.db2.gz HGBOYTHUEUWSSQ-UHFFFAOYSA-N 0 0 86.134 1.376 50 30 endogenous,in-man ADEARN Cc1nc(C)c(CC#N)s1 1671165 342956405 /nfs/dbraw/zinc/95/64/05/342956405.db2.gz SIYOYGXOPJUZAG-UHFFFAOYSA-N 0 0 152.222 1.826 50 30 ADEARN N#CCCCC#N 1672862 342956504 /nfs/dbraw/zinc/95/65/04/342956504.db2.gz ZTOMUSMDRMJOTH-UHFFFAOYSA-N 0 0 94.117 1.204 50 30 in-vitro ADEARN CCCCCCC[C@@H](O)CO 1679538 342957606 /nfs/dbraw/zinc/95/76/06/342957606.db2.gz LJZULWUXNKDPCG-SECBINFHSA-N 0 0 160.257 1.700 50 30 in-vitro ADEARN CCCCCCC[NH2+]CC(=O)[O-] 1687626 342958612 /nfs/dbraw/zinc/95/86/12/342958612.db2.gz ZHABVKVHMOPJPW-UHFFFAOYSA-N 0 0 173.256 1.631 50 30 in-vitro ADEARN CC[C@](C)(O)C#CC#C[C@@](C)(O)CC 1689821 342958820 /nfs/dbraw/zinc/95/88/20/342958820.db2.gz GLWDRGVPXZBLDS-RYUDHWBXSA-N 0 0 194.274 1.315 50 30 in-vitro ADEARN CC[C@@](C)(O)C#CC#C[C@](C)(O)CC 1689820 342958842 /nfs/dbraw/zinc/95/88/42/342958842.db2.gz GLWDRGVPXZBLDS-VXGBXAGGSA-N 0 0 194.274 1.315 50 30 in-vitro ADEARN Cc1nc(Cl)c(C#N)c(C)c1N 1690940 342958948 /nfs/dbraw/zinc/95/89/48/342958948.db2.gz RPRGFOOFJMWOOI-UHFFFAOYSA-N 0 0 181.626 1.806 50 30 ADEARN CCCC[C@H](C#N)C(=O)OCC 1694852 342959676 /nfs/dbraw/zinc/95/96/76/342959676.db2.gz YMUSKLAPOQSFAH-MRVPVSSYSA-N 0 0 169.224 1.879 50 30 ADEARN CCCCCC#CC(=O)OC 1698307 342960107 /nfs/dbraw/zinc/96/01/07/342960107.db2.gz FRLZQXRXIKQFNS-UHFFFAOYSA-N 0 0 154.209 1.743 50 30 endogenous,in-man ADEARN CC1=CC[C@@H]2C(=O)C=CC(=O)[C@H]2C1 1702721 342960722 /nfs/dbraw/zinc/96/07/22/342960722.db2.gz NHJJSOMKTLLJIX-IUCAKERBSA-N 0 0 176.215 1.667 50 30 ADEARN Cc1ccc(OC[C@H]2CO2)cc1 1703516 342960567 /nfs/dbraw/zinc/96/05/67/342960567.db2.gz CUFXMPWHOWYNSO-JTQLQIEISA-N 0 0 164.204 1.773 50 30 ADEARN CC1=CC(=O)C(C)=CC1=O 1706874 342961066 /nfs/dbraw/zinc/96/10/66/342961066.db2.gz MYKLQMNSFPAPLZ-UHFFFAOYSA-N 0 0 136.150 1.031 50 30 ADEARN Cc1cc(C#N)cc(C)c1N 1717250 342961646 /nfs/dbraw/zinc/96/16/46/342961646.db2.gz HRWCKMHTQMYUSL-UHFFFAOYSA-N 0 0 146.193 1.757 50 30 ADEARN CN(C)c1ccc(N=C(C#N)C#N)cc1 1715078 342961672 /nfs/dbraw/zinc/96/16/72/342961672.db2.gz CGFUEZZMAIIESZ-UHFFFAOYSA-N 0 0 198.229 1.872 50 30 ADEARN C[C@]12CCCC[C@H]1O2 1724634 342962340 /nfs/dbraw/zinc/96/23/40/342962340.db2.gz FIEKVYPYFQSFTP-RQJHMYQMSA-N 0 0 112.172 1.718 50 30 in-vitro ADEARN Cc1c(N)cccc1C#N 1724139 342962389 /nfs/dbraw/zinc/96/23/89/342962389.db2.gz BSMSSOYMWIEQKH-UHFFFAOYSA-N 0 0 132.166 1.449 50 30 in-vitro ADEARN CCCCOC[C@@H]1CO1 1730916 342963077 /nfs/dbraw/zinc/96/30/77/342963077.db2.gz YSUQLAYJZDEMOT-SSDOTTSWSA-N 0 0 130.187 1.202 50 30 in-vitro ADEARN CCCCCC#CCO 1737432 342963359 /nfs/dbraw/zinc/96/33/59/342963359.db2.gz TTWYFVOMGMBZCF-UHFFFAOYSA-N 0 0 126.199 1.562 50 30 ADEARN Cc1cc(O)ccc1C#N 1746320 342963398 /nfs/dbraw/zinc/96/33/98/342963398.db2.gz PNQUZYVEQUGPPO-UHFFFAOYSA-N 0 0 133.150 1.572 50 30 in-vitro ADEARN CN(C)c1ccccc1C#N 1740547 342963476 /nfs/dbraw/zinc/96/34/76/342963476.db2.gz OEULOFHGYOFYEC-UHFFFAOYSA-N 0 0 146.193 1.624 50 30 in-vitro ADEARN CN(C)C(=O)Nc1ccc(C#N)cc1 1736439 342963544 /nfs/dbraw/zinc/96/35/44/342963544.db2.gz RUQIHUKZFGRXLO-UHFFFAOYSA-N 0 0 189.218 1.652 50 30 in-vitro ADEARN Cc1ccc(CCC=O)o1 1762800 342964173 /nfs/dbraw/zinc/96/41/73/342964173.db2.gz WPBUABKBDHGOAJ-UHFFFAOYSA-N 0 0 138.166 1.720 50 30 in-vitro ADEARN CC1=CC(=O)C=C(C)C1=O 1758822 342964230 /nfs/dbraw/zinc/96/42/30/342964230.db2.gz SENUUPBBLQWHMF-UHFFFAOYSA-N 0 0 136.150 1.031 50 30 biogenic,in-vitro ADEARN CCCC[C@@H]1CO1 1766635 342964457 /nfs/dbraw/zinc/96/44/57/342964457.db2.gz WHNBDXQTMPYBAT-ZCFIWIBFSA-N 0 0 100.161 1.575 50 30 in-vitro ADEARN C[C@H]1C[C@H]1C#N 1766054 342964529 /nfs/dbraw/zinc/96/45/29/342964529.db2.gz MWIZMXFPLVYCEB-WHFBIAKZSA-N 0 0 81.118 1.166 50 30 ADEARN CCC(C#N)CC 1845959 342964745 /nfs/dbraw/zinc/96/47/45/342964745.db2.gz QARLTYSAFQGMMB-UHFFFAOYSA-N 0 0 97.161 1.946 50 30 ADEARN N#CCCCCF 1847531 342964771 /nfs/dbraw/zinc/96/47/71/342964771.db2.gz TZKGRFZSJHYEOY-UHFFFAOYSA-N 0 0 101.124 1.650 50 30 ADEARN CCC1(CC)C(=O)NC=C(C)C1=O 1846202 342964817 /nfs/dbraw/zinc/96/48/17/342964817.db2.gz WELBEQNHUMMKEL-UHFFFAOYSA-N 0 0 181.235 1.396 50 30 in-man ADEARN CCC(=O)OC1=C(C)CCC1=O 1848624 342964909 /nfs/dbraw/zinc/96/49/09/342964909.db2.gz NKRMCRMCMGRKHS-UHFFFAOYSA-N 0 0 168.192 1.577 50 30 in-vitro ADEARN CN(CCC#N)c1ccc(C=O)cc1 1848488 342964936 /nfs/dbraw/zinc/96/49/36/342964936.db2.gz DNRTTXXWWAKULZ-UHFFFAOYSA-N 0 0 188.230 1.849 50 30 in-vitro ADEARN CCCCC#CC(=O)OC 1870203 342965476 /nfs/dbraw/zinc/96/54/76/342965476.db2.gz IATZLNCRIIUXJM-UHFFFAOYSA-N 0 0 140.182 1.353 50 30 ADEARN Cc1ccc(NCC#N)cc1 1867042 342965651 /nfs/dbraw/zinc/96/56/51/342965651.db2.gz YDENRXHJQSFQKP-UHFFFAOYSA-N 0 0 146.193 1.931 50 30 ADEARN CCCCO[C@H](C)OCC#N 2000357 342965894 /nfs/dbraw/zinc/96/58/94/342965894.db2.gz OKBJRKOUQCYMFY-QMMMGPOBSA-N 0 0 157.213 1.689 50 30 ADEARN CCCCCC#CC=O 1995132 342965914 /nfs/dbraw/zinc/96/59/14/342965914.db2.gz DUUGWLGPIZCNLM-UHFFFAOYSA-N 0 0 124.183 1.769 50 30 ADEARN CCCCO[C@@H](C)OCC#N 2000356 342965962 /nfs/dbraw/zinc/96/59/62/342965962.db2.gz OKBJRKOUQCYMFY-MRVPVSSYSA-N 0 0 157.213 1.689 50 30 ADEARN CC(C)OS(=O)(=O)OC(C)C 2033125 342967441 /nfs/dbraw/zinc/96/74/41/342967441.db2.gz HWBLTYHIEYOAOL-UHFFFAOYSA-N 0 0 182.241 1.081 50 30 in-vitro ADEARN CCCCCCC[C@@H]([NH3+])C(=O)[O-] 2035158 342967781 /nfs/dbraw/zinc/96/77/81/342967781.db2.gz JVPFOKXICYJJSC-MRVPVSSYSA-N 0 0 173.256 1.759 50 30 biogenic ADEARN Cc1cccc(OC[C@@H]2CO2)c1 2035180 342967870 /nfs/dbraw/zinc/96/78/70/342967870.db2.gz WYAFQPYCJBLWAS-SNVBAGLBSA-N 0 0 164.204 1.773 50 30 in-vitro ADEARN C[C@H]1OC1(C)C 2037441 342968259 /nfs/dbraw/zinc/96/82/59/342968259.db2.gz QPBYBLZYMNWGMO-SCSAIBSYSA-N 0 0 86.134 1.184 50 30 ADEARN CCC(C#N)C#N 2038488 342968279 /nfs/dbraw/zinc/96/82/79/342968279.db2.gz PLKGLZXMDLCSLY-UHFFFAOYSA-N 0 0 94.117 1.060 50 30 ADEARN Cc1ccc(OC[C@@H]2CO2)cc1 2038803 342968341 /nfs/dbraw/zinc/96/83/41/342968341.db2.gz CUFXMPWHOWYNSO-SNVBAGLBSA-N 0 0 164.204 1.773 50 30 ADEARN CCCC[C@@H](C#N)C(=O)OCC 2043524 342968929 /nfs/dbraw/zinc/96/89/29/342968929.db2.gz YMUSKLAPOQSFAH-QMMMGPOBSA-N 0 0 169.224 1.879 50 30 ADEARN CCCCC[C@@H]1CO1 2045801 342969184 /nfs/dbraw/zinc/96/91/84/342969184.db2.gz NMOFYYYCFRVWBK-SSDOTTSWSA-N 0 0 114.188 1.966 50 30 in-vitro ADEARN CCCCCCC[C@H](O)CO 2044932 342969223 /nfs/dbraw/zinc/96/92/23/342969223.db2.gz LJZULWUXNKDPCG-VIFPVBQESA-N 0 0 160.257 1.700 50 30 in-vitro ADEARN C=C[C@](C)(O)C(=O)OCC(C)C 2470949 342972417 /nfs/dbraw/zinc/97/24/17/342972417.db2.gz CSBPGCNNCFKIHE-VIFPVBQESA-N 0 0 172.224 1.123 50 30 ADEARN C[C@@]1(O)C(=O)C=Cc2ccccc21 2143343 342969794 /nfs/dbraw/zinc/96/97/94/342969794.db2.gz BIFHWLQPOGDRGR-NSHDSACASA-N 0 0 174.199 1.490 50 30 ADEARN CCCCCOC(=O)CC#N 2163491 342969964 /nfs/dbraw/zinc/96/99/64/342969964.db2.gz OCJMNSVWIYIHRK-UHFFFAOYSA-N 0 0 155.197 1.633 50 30 ADEARN CN(C)/N=C/c1ccco1 2167033 342970486 /nfs/dbraw/zinc/97/04/86/342970486.db2.gz DURWBNUASAZMSN-SOFGYWHQSA-N 0 0 138.170 1.175 50 30 ADEARN CC[C@](C)(CCC#N)[N+](=O)[O-] 2170710 342970776 /nfs/dbraw/zinc/97/07/76/342970776.db2.gz DEXWSEITJNBBOJ-SSDOTTSWSA-N 0 0 156.185 1.736 50 30 ADEARN Cc1ccc(OCC#N)cc1 2170125 342970861 /nfs/dbraw/zinc/97/08/61/342970861.db2.gz GOCOKJDTFHEYKP-UHFFFAOYSA-N 0 0 147.177 1.897 50 30 in-vitro ADEARN CN(C)/N=C/c1cccc([N+](=O)[O-])c1 2172970 342970897 /nfs/dbraw/zinc/97/08/97/342970897.db2.gz DWRUVQSAQYOWIR-JXMROGBWSA-N 0 0 193.206 1.490 50 30 ADEARN CCCCCC#CCCO 2242703 342971149 /nfs/dbraw/zinc/97/11/49/342971149.db2.gz TZZVRLFUTNYDEG-UHFFFAOYSA-N 0 0 140.226 1.953 50 30 in-vitro ADEARN Cc1ccc(C2=CC(=O)C(=O)O2)cc1 2279406 342971373 /nfs/dbraw/zinc/97/13/73/342971373.db2.gz QVBIZZYJVDREKG-UHFFFAOYSA-N 0 0 188.182 1.462 50 30 ADEARN CN(C)c1ccc(C=O)cc1C#N 2243859 342971411 /nfs/dbraw/zinc/97/14/11/342971411.db2.gz QFGBDJDMBCDTFM-UHFFFAOYSA-N 0 0 174.203 1.437 50 30 ADEARN Cc1nc(F)ccc1C#N 2384027 342971757 /nfs/dbraw/zinc/97/17/57/342971757.db2.gz QHANDBDQIAZNHP-UHFFFAOYSA-N 0 0 136.129 1.401 50 30 in-vitro ADEARN Cc1cc(C#N)cnc1F 2384025 342971767 /nfs/dbraw/zinc/97/17/67/342971767.db2.gz ODAVABJWORVQDH-UHFFFAOYSA-N 0 0 136.129 1.401 50 30 in-vitro ADEARN Cc1cc([N+](=O)[O-])ccc1C#N 2384149 342971880 /nfs/dbraw/zinc/97/18/80/342971880.db2.gz RNTFKDBRMXYEPR-UHFFFAOYSA-N 0 0 162.148 1.775 50 30 ADEARN CN(C)/C=[NH+]/c1ccc([O-])cc1 2386941 342971896 /nfs/dbraw/zinc/97/18/96/342971896.db2.gz YXTSZBNGJXQOIM-JXMROGBWSA-N 0 0 164.208 1.614 50 30 ADEARN Cc1cc(C#N)ccc1N 2389408 342971944 /nfs/dbraw/zinc/97/19/44/342971944.db2.gz MBZDCUMFFPWLTJ-UHFFFAOYSA-N 0 0 132.166 1.449 50 30 in-vitro ADEARN Cc1ccnn1CCC#N 2396049 342972158 /nfs/dbraw/zinc/97/21/58/342972158.db2.gz QIKFKQJVFSUKBL-UHFFFAOYSA-N 0 0 135.170 1.105 50 30 ADEARN C[C@H](O)CC#CC[NH+]1CCCCC1 2474308 342972310 /nfs/dbraw/zinc/97/23/10/342972310.db2.gz JQYAPGFXCMTGEH-NSHDSACASA-N 0 0 181.279 1.247 50 30 ADEARN Cc1cc(C#N)c(C#N)c(Cl)n1 2444651 342972389 /nfs/dbraw/zinc/97/23/89/342972389.db2.gz KVMHGGZZGFBXBZ-UHFFFAOYSA-N 0 0 177.594 1.787 50 30 ADEARN C=C[C@@](C)(O)C(=O)OCC(C)C 2470947 342972408 /nfs/dbraw/zinc/97/24/08/342972408.db2.gz CSBPGCNNCFKIHE-SECBINFHSA-N 0 0 172.224 1.123 50 30 ADEARN CC#CC#CC 2390352 342972416 /nfs/dbraw/zinc/97/24/16/342972416.db2.gz PCTCNWZFDASPLA-UHFFFAOYSA-N 0 0 78.114 1.033 50 30 in-vitro ADEARN C#Cc1ccncc1 2506783 342973040 /nfs/dbraw/zinc/97/30/40/342973040.db2.gz FDEDJRHULYIJOR-UHFFFAOYSA-N 0 0 103.124 1.063 50 30 in-vitro ADEARN C#C[C@](C)(O)[C@@H]1C[C@H]2C=C[C@@H]1C2 2508351 342973091 /nfs/dbraw/zinc/97/30/91/342973091.db2.gz FNQWHJAPJGOWMA-ZDCRXTMVSA-N 0 0 162.232 1.583 50 30 ADEARN CN(C)c1ccc(C=O)c(F)c1C#N 2510229 342973412 /nfs/dbraw/zinc/97/34/12/342973412.db2.gz ZGQREXNGDAXSQI-UHFFFAOYSA-N 0 0 192.193 1.576 50 30 ADEARN Cc1cc(C)n(C(=O)CC#N)n1 2510150 342973444 /nfs/dbraw/zinc/97/34/44/342973444.db2.gz DDWZYWSLHBDVGR-UHFFFAOYSA-N 0 0 163.180 1.054 50 30 ADEARN Cc1c(C#N)[nH]c(C=O)c1C 2518958 342973629 /nfs/dbraw/zinc/97/36/29/342973629.db2.gz ALOZEWIRSWYPOU-UHFFFAOYSA-N 0 0 148.165 1.316 50 30 ADEARN Cc1c(C=O)c2ccccn2c1C#N 2522276 342973857 /nfs/dbraw/zinc/97/38/57/342973857.db2.gz GCDATXRCOUTHMK-UHFFFAOYSA-N 0 0 184.198 1.932 50 30 ADEARN CCC(C)(C)C=O 2516102 342973930 /nfs/dbraw/zinc/97/39/30/342973930.db2.gz QYPLKDUOPJZROX-UHFFFAOYSA-N 0 0 100.161 1.622 50 30 ADEARN Cc1cnn(CCC#N)c1 2526608 342974217 /nfs/dbraw/zinc/97/42/17/342974217.db2.gz NNNKVMLNDZRJME-UHFFFAOYSA-N 0 0 135.170 1.105 50 30 in-vitro ADEARN CCn1ncc(C#N)c1C 2526622 342974306 /nfs/dbraw/zinc/97/43/06/342974306.db2.gz UUXMDCWZGXWAHL-UHFFFAOYSA-N 0 0 135.170 1.083 50 30 in-vitro ADEARN CCCCCCCNC(N)=S 2528140 342974806 /nfs/dbraw/zinc/97/48/06/342974806.db2.gz WNIKJRCOHYDZLL-UHFFFAOYSA-N 0 0 174.313 1.790 50 30 in-vitro ADEARN Cc1nn(CCC#N)c(C)c1[N+](=O)[O-] 2534803 342974997 /nfs/dbraw/zinc/97/49/97/342974997.db2.gz BUUJWGBLSFNDPS-UHFFFAOYSA-N 0 0 194.194 1.322 50 30 ADEARN CCn1nccc1C(=O)/C=C/N(C)C 2537001 342975112 /nfs/dbraw/zinc/97/51/12/342975112.db2.gz KYSGYYQHUDSGOA-SOFGYWHQSA-N 0 0 193.250 1.161 50 30 ADEARN Cc1ccc(F)c(/C(N)=N/O)c1 2547290 342975688 /nfs/dbraw/zinc/97/56/88/342975688.db2.gz JJVMZGRFBWOPFV-UHFFFAOYSA-N 0 0 168.171 1.229 50 30 ADEARN Cc1ccc(C/C(N)=N\O)cc1C 2547200 342975693 /nfs/dbraw/zinc/97/56/93/342975693.db2.gz MVLKLXBWBVCXKV-UHFFFAOYSA-N 0 0 178.235 1.592 50 30 ADEARN Cc1ccc(/C(N)=N/O)c(Cl)n1 2547140 342975807 /nfs/dbraw/zinc/97/58/07/342975807.db2.gz IGVLGMMSJQKPKN-UHFFFAOYSA-N 0 0 185.614 1.138 50 30 ADEARN Cc1ccc(/C(N)=N/O)cc1Cl 2547135 342975854 /nfs/dbraw/zinc/97/58/54/342975854.db2.gz NHKXIPZPDSEYIQ-UHFFFAOYSA-N 0 0 184.626 1.743 50 30 in-vitro ADEARN CC1=CC(=O)C(Cl)=CC1=O 2556343 342976194 /nfs/dbraw/zinc/97/61/94/342976194.db2.gz BIUBEGIHROOPTQ-UHFFFAOYSA-N 0 0 156.568 1.207 50 30 in-vitro ADEARN C[C@H]1O[C@@H]1C(F)(F)F 2560333 342976951 /nfs/dbraw/zinc/97/69/51/342976951.db2.gz CHQUINRDKAWANM-GBXIJSLDSA-N 0 0 126.077 1.336 50 30 ADEARN Cc1ccc([N+](=O)[O-])cc1C#N 2566095 342977371 /nfs/dbraw/zinc/97/73/71/342977371.db2.gz XOSDYLFXPMFRGF-UHFFFAOYSA-N 0 0 162.148 1.775 50 30 in-vitro ADEARN CCCCCCOS(C)(=O)=O 2568363 342977845 /nfs/dbraw/zinc/97/78/45/342977845.db2.gz URIRDRHUUFRHAS-UHFFFAOYSA-N 0 0 180.269 1.543 50 30 in-vitro ADEARN Cc1ccccc1/C=N/O 2573583 342978100 /nfs/dbraw/zinc/97/81/00/342978100.db2.gz ARLLNMVPNCXCIM-RMKNXTFCSA-N 0 0 135.166 1.803 50 30 in-vitro ADEARN Cc1ccc(C#N)cc1[N+](=O)[O-] 2571429 342978144 /nfs/dbraw/zinc/97/81/44/342978144.db2.gz KOFBNBCOGKLUOM-UHFFFAOYSA-N 0 0 162.148 1.775 50 30 in-vitro ADEARN CCCCC#CCO 2579171 342978390 /nfs/dbraw/zinc/97/83/90/342978390.db2.gz OGDYROFIIXDTQK-UHFFFAOYSA-N 0 0 112.172 1.172 50 30 in-vitro ADEARN Cc1cccc(CC=O)c1 2581185 342978636 /nfs/dbraw/zinc/97/86/36/342978636.db2.gz YGHDVPXYUQDBER-UHFFFAOYSA-N 0 0 134.178 1.736 50 30 ADEARN Cc1cccc(O)c1C#N 2581336 342978800 /nfs/dbraw/zinc/97/88/00/342978800.db2.gz YQVKRULJRQDXJA-UHFFFAOYSA-N 0 0 133.150 1.572 50 30 in-vitro ADEARN Cc1ccn(CCC#N)n1 2584642 342979089 /nfs/dbraw/zinc/97/90/89/342979089.db2.gz SEWXMNYWIRHFGL-UHFFFAOYSA-N 0 0 135.170 1.105 50 30 ADEARN Cc1c(O)cccc1C#N 2583411 342979103 /nfs/dbraw/zinc/97/91/03/342979103.db2.gz BQAMEYNBQIHQPO-UHFFFAOYSA-N 0 0 133.150 1.572 50 30 in-vitro ADEARN Cc1nnc(NC2=NCCCCC2)o1 2659788 342979637 /nfs/dbraw/zinc/97/96/37/342979637.db2.gz UCABFENGVDXUKW-UHFFFAOYSA-N 0 0 194.238 1.572 50 30 ADEARN Cc1nnc(NC2=NCCC2)s1 2659506 342979698 /nfs/dbraw/zinc/97/96/98/342979698.db2.gz GEXJSJUGQAGQMH-UHFFFAOYSA-N 0 0 182.252 1.260 50 30 ADEARN Cc1ccc(C(=O)/C=C/N(C)C)o1 3110946 342980484 /nfs/dbraw/zinc/98/04/84/342980484.db2.gz XWBWCQRTMKRLQZ-VOTSOKGWSA-N 0 0 179.219 1.846 50 30 ADEARN Cc1nc(C#N)c(N2CCCCC2)o1 3109739 342980705 /nfs/dbraw/zinc/98/07/05/342980705.db2.gz HIMMHVRRXMLVHY-UHFFFAOYSA-N 0 0 191.234 1.845 50 30 ADEARN Cc1cc(C)c(/C=N/O)cc1/C=N/O 3124041 342981043 /nfs/dbraw/zinc/98/10/43/342981043.db2.gz GWIRCMRLMVSFRM-YDWXAUTNSA-N 0 0 192.218 1.920 50 30 ADEARN C[C@](C#N)(Cc1ccccc1)C(N)=O 3132956 342981050 /nfs/dbraw/zinc/98/10/50/342981050.db2.gz KYMSWABNHRDGDX-LLVKDONJSA-N 0 0 188.230 1.244 50 30 ADEARN CCOS(=O)(=O)CC(C)C 3163263 342981435 /nfs/dbraw/zinc/98/14/35/342981435.db2.gz CFLIPSQYOYMWTI-UHFFFAOYSA-N 0 0 166.242 1.009 50 30 ADEARN Cc1cc(C)n(-c2ncc(C#N)cn2)n1 3125213 342981118 /nfs/dbraw/zinc/98/11/18/342981118.db2.gz SZFYVLYHQDPXNO-UHFFFAOYSA-N 0 0 199.217 1.151 50 30 ADEARN Cc1cc(C)nc(SCC#N)n1 3177838 342981531 /nfs/dbraw/zinc/98/15/31/342981531.db2.gz CENXWKRLKCMQQN-UHFFFAOYSA-N 0 0 179.248 1.709 50 30 ADEARN C[C@H]1CCCC[C@H]1NC(=O)CC#N 3263952 342981737 /nfs/dbraw/zinc/98/17/37/342981737.db2.gz XPUYGCBMIJLBQJ-DTWKUNHWSA-N 0 0 180.251 1.595 50 30 in-vitro ADEARN CN(C)c1cc[nH]c(=S)c1C#N 3182533 342981732 /nfs/dbraw/zinc/98/17/32/342981732.db2.gz CUOPYTHMNLDSCL-UHFFFAOYSA-N 0 0 179.248 1.682 50 30 ADEARN Cc1cc(C)c(C#N)c(=N)o1 3252533 342981735 /nfs/dbraw/zinc/98/17/35/342981735.db2.gz AWQLIMXWHWWNKQ-UHFFFAOYSA-N 0 0 148.165 1.248 50 30 ADEARN Cc1c(C=O)cc(C#N)n1C 3268135 342981762 /nfs/dbraw/zinc/98/17/62/342981762.db2.gz PYZIGRRQXKNNIR-UHFFFAOYSA-N 0 0 148.165 1.018 50 30 in-vitro ADEARN CN(C)/C=C/C(=O)C(F)(F)Cl 3223649 342981882 /nfs/dbraw/zinc/98/18/82/342981882.db2.gz GXXXAEWLVVIIEC-ONEGZZNKSA-N 0 0 183.585 1.462 50 30 ADEARN C[C@H]1CCCC[C@@H]1NC(=O)CC#N 3263955 342981925 /nfs/dbraw/zinc/98/19/25/342981925.db2.gz XPUYGCBMIJLBQJ-IUCAKERBSA-N 0 0 180.251 1.595 50 30 in-vitro ADEARN CN=C(SC)SC 3199813 342981999 /nfs/dbraw/zinc/98/19/99/342981999.db2.gz YUYOKNUOMDVHTO-UHFFFAOYSA-N 0 0 135.257 1.698 50 30 ADEARN Cc1cnc(CC#N)s1 3348992 342982278 /nfs/dbraw/zinc/98/22/78/342982278.db2.gz CNIRMFUPEBAYEQ-UHFFFAOYSA-N 0 0 138.195 1.518 50 30 ADEARN Cc1cc(=O)n2ccccc2c1C#N 3310801 342982465 /nfs/dbraw/zinc/98/24/65/342982465.db2.gz SCJCLTCLYYYMGS-UHFFFAOYSA-N 0 0 184.198 1.480 50 30 ADEARN CC1=CC(=O)CCC1 3860608 342985392 /nfs/dbraw/zinc/98/53/92/342985392.db2.gz IITQJMYAYSNIMI-UHFFFAOYSA-N 0 0 110.156 1.686 50 30 endogenous,in-man ADEARN CC1=CC(=O)C[C@H](C)C1 3860410 342985399 /nfs/dbraw/zinc/98/53/99/342985399.db2.gz NOQKKFBBAODEHN-SSDOTTSWSA-N 0 0 124.183 1.932 50 30 in-vitro ADEARN C[C@H](O)C#Cc1ccccc1 3882637 342985834 /nfs/dbraw/zinc/98/58/34/342985834.db2.gz JYOZFNMFSVAZAW-VIFPVBQESA-N 0 0 146.189 1.419 50 30 ADEARN CC1(C)CC(=O)C(CCC#N)C(=O)C1 3998416 342986507 /nfs/dbraw/zinc/98/65/07/342986507.db2.gz HJRMUFGRZMVPIN-UHFFFAOYSA-N 0 0 193.246 1.865 50 30 ADEARN C[C@H]1CC(=O)[C@@](C)(CCC#N)CN1C 4020085 342986509 /nfs/dbraw/zinc/98/65/09/342986509.db2.gz JLDXYVIMLUBETE-ONGXEEELSA-N 0 0 194.278 1.590 50 30 ADEARN CC1=CC(=O)C2CC1C(C)=CC2=O 4024507 342986515 /nfs/dbraw/zinc/98/65/15/342986515.db2.gz LPQBNPGFILVZFQ-UHFFFAOYSA-N 0 0 176.215 1.667 50 30 ADEARN CCc1c(C)[nH]c(NC(C)=O)c1C#N 4015330 342986518 /nfs/dbraw/zinc/98/65/18/342986518.db2.gz QAPUFGPWNRAQHH-UHFFFAOYSA-N 0 0 191.234 1.716 50 30 ADEARN CCCCc1nc(C#N)c(C#N)[nH]1 4002665 342986670 /nfs/dbraw/zinc/98/66/70/342986670.db2.gz OUWKJJQNRUVCPN-UHFFFAOYSA-N 0 0 174.207 1.496 50 30 in-vitro ADEARN CCc1c(C)nn(C(=O)CC#N)c1C 4060764 342986975 /nfs/dbraw/zinc/98/69/75/342986975.db2.gz CXSHJAKATNVMKG-UHFFFAOYSA-N 0 0 191.234 1.616 50 30 ADEARN Cc1ccc(F)c(NC(=O)CC#N)c1 4105191 342987423 /nfs/dbraw/zinc/98/74/23/342987423.db2.gz MCGLPXYOVWMSSH-UHFFFAOYSA-N 0 0 192.193 1.986 50 30 ADEARN CNC(=O)O/N=C(/C)c1ccco1 4105029 342987654 /nfs/dbraw/zinc/98/76/54/342987654.db2.gz MUEMBLAHSGVJRS-POHAHGRESA-N 0 0 182.179 1.360 50 30 ADEARN Cc1ccc2oc(NC(=N)N)nc2c1 4178642 342988098 /nfs/dbraw/zinc/98/80/98/342988098.db2.gz GNJXROFFRNCGLI-UHFFFAOYSA-N 0 0 190.206 1.041 50 30 ADEARN CN(C)Cc1ccccc1C#N 4206976 342988450 /nfs/dbraw/zinc/98/84/50/342988450.db2.gz LCBWEMRQKBKAEN-UHFFFAOYSA-N 0 0 160.220 1.620 50 30 in-vitro ADEARN N#Cc1n[nH]cc1Br 4216077 342988690 /nfs/dbraw/zinc/98/86/90/342988690.db2.gz ZXVFKQRZKKGVNJ-UHFFFAOYSA-N 0 0 171.985 1.044 50 30 in-vitro ADEARN C[C@]12CN[C@]3(C#N)C[C@H]1CC[C@]23C 4227975 342989309 /nfs/dbraw/zinc/98/93/09/342989309.db2.gz VTWMQWOGTQTYKI-YTWAJWBKSA-N 0 0 176.263 1.678 50 30 ADEARN CCc1cc(C#N)ccc1N 4240228 342989533 /nfs/dbraw/zinc/98/95/33/342989533.db2.gz YOHLABDNVQLZIA-UHFFFAOYSA-N 0 0 146.193 1.703 50 30 in-vitro ADEARN Cc1cc(C)c(C#N)c(=O)[nH]1 4261776 342989900 /nfs/dbraw/zinc/98/99/00/342989900.db2.gz HHKIUQXKJVEGLZ-ZETCQYMHSA-N 0 0 148.165 1.074 50 30 ADEARN C[C@H](C#N)Cn1cccn1 4290998 342990031 /nfs/dbraw/zinc/99/00/31/342990031.db2.gz YABQNVUEYPPHEH-SSDOTTSWSA-N 0 0 135.170 1.043 50 30 ADEARN N#C[C@@H]1CCCCO1 4404182 342991419 /nfs/dbraw/zinc/99/14/19/342991419.db2.gz LNHZORZALMMUQW-LURJTMIESA-N 0 0 111.144 1.079 50 30 ADEARN N#CCCOC[C@@H]1CCCO1 4403895 342991446 /nfs/dbraw/zinc/99/14/46/342991446.db2.gz SXCCMCCJGSXUML-QMMMGPOBSA-N 0 0 155.197 1.096 50 30 ADEARN C[C@@]12CCCC[C@@H]1O2 4428497 342991696 /nfs/dbraw/zinc/99/16/96/342991696.db2.gz FIEKVYPYFQSFTP-NKWVEPMBSA-N 0 0 112.172 1.718 50 30 in-vitro ADEARN CNC(=S)N=NCc1ccco1 4483071 342991756 /nfs/dbraw/zinc/99/17/56/342991756.db2.gz HYXWOVSEEKCMOC-UITAMQMPSA-N 0 0 183.236 1.119 50 30 ADEARN CCCCOC(=O)CS 4501341 342991794 /nfs/dbraw/zinc/99/17/94/342991794.db2.gz SKGVGRLWZVRZDC-UHFFFAOYSA-N 0 0 148.227 1.260 50 30 ADEARN CN(CCO)C1=CC(=O)CC(C)(C)C1 4419471 342992008 /nfs/dbraw/zinc/99/20/08/342992008.db2.gz POFHGRGCONVFCZ-UHFFFAOYSA-N 0 0 197.278 1.184 50 30 ADEARN CC1(C)[C@@H](CC#N)[C@H]1C#N 4480455 342992046 /nfs/dbraw/zinc/99/20/46/342992046.db2.gz QLNSVLDXUKIGLW-NKWVEPMBSA-N 0 0 134.182 1.696 50 30 ADEARN Cc1cccc(N)c1C#N 4521143 342992245 /nfs/dbraw/zinc/99/22/45/342992245.db2.gz PKOMYWHVCYHAHW-UHFFFAOYSA-N 0 0 132.166 1.449 50 30 in-vitro ADEARN CN(C)C1=CC(=O)CC(C)(C)C1 4556061 342992792 /nfs/dbraw/zinc/99/27/92/342992792.db2.gz XHNTVKASLQLNFM-UHFFFAOYSA-N 0 0 167.252 1.821 50 30 ADEARN CNC(=O)O/N=C(\C)SC 4652497 342993472 /nfs/dbraw/zinc/99/34/72/342993472.db2.gz UHXUZOCRWCRNSJ-QPJJXVBHSA-N 0 0 162.214 1.039 50 30 endogenous,in-man ADEARN CC1=CC[C@H](/C=N/NC(N)=S)CC1 4670417 342993694 /nfs/dbraw/zinc/99/36/94/342993694.db2.gz RZRWSEIWSPUXPG-KIFNTFBYSA-N 0 0 197.307 1.552 50 30 ADEARN Cc1cccc(C(=O)NCC#N)c1 4690160 342993952 /nfs/dbraw/zinc/99/39/52/342993952.db2.gz BOLQSKCEFTWYRL-UHFFFAOYSA-N 0 0 174.203 1.248 50 30 ADEARN CCCCS 4706588 342993967 /nfs/dbraw/zinc/99/39/67/342993967.db2.gz WQAQPCDUOCURKW-UHFFFAOYSA-N 0 0 90.191 1.716 50 30 endogenous,in-man ADEARN Cc1nnc(SCC#N)s1 4740047 342994582 /nfs/dbraw/zinc/99/45/82/342994582.db2.gz DDBHPPLLULBDFP-UHFFFAOYSA-N 0 0 171.250 1.462 50 30 ADEARN CC[C@@H]1CC(=O)C=C(C)[C@@H]1C(=O)OC 4729160 342994731 /nfs/dbraw/zinc/99/47/31/342994731.db2.gz UHDYUNQYIXKWGE-SCZZXKLOSA-N 0 0 196.246 1.721 50 30 ADEARN CN(O)C(=O)c1ccc([N+](=O)[O-])cc1 4760390 342994886 /nfs/dbraw/zinc/99/48/86/342994886.db2.gz ZNDZIKKLULYHLG-UHFFFAOYSA-N 0 0 196.162 1.056 50 30 ADEARN CC1(C)[C@@H](C#N)[C@@H]1CC#N 4765641 342994959 /nfs/dbraw/zinc/99/49/59/342994959.db2.gz QLNSVLDXUKIGLW-BQBZGAKWSA-N 0 0 134.182 1.696 50 30 ADEARN CC1(C)[C@@H](C#N)[C@H]1CC#N 4765639 342995077 /nfs/dbraw/zinc/99/50/77/342995077.db2.gz QLNSVLDXUKIGLW-RQJHMYQMSA-N 0 0 134.182 1.696 50 30 ADEARN C[C@H]1CC=CC[C@@H]1C=O 4783049 342995250 /nfs/dbraw/zinc/99/52/50/342995250.db2.gz BOPCAWBPVSVBMM-JGVFFNPUSA-N 0 0 124.183 1.788 50 30 ADEARN C[C@H]1CC=CC[C@H]1C=O 4786431 342995367 /nfs/dbraw/zinc/99/53/67/342995367.db2.gz BOPCAWBPVSVBMM-YUMQZZPRSA-N 0 0 124.183 1.788 50 30 ADEARN CN(C)c1cccc(C#N)c1 4773268 342995404 /nfs/dbraw/zinc/99/54/04/342995404.db2.gz FEOIEIQLXALHPJ-UHFFFAOYSA-N 0 0 146.193 1.624 50 30 in-vitro ADEARN CC(C)[C@@H](C)S 4802645 342995654 /nfs/dbraw/zinc/99/56/54/342995654.db2.gz BFLXFRNPNMTTAA-RXMQYKEDSA-N 0 0 104.218 1.961 50 30 endogenous,in-man ADEARN CC[C@@H](S)C(C)=O 4802634 342995691 /nfs/dbraw/zinc/99/56/91/342995691.db2.gz SZECUQRKLXRGSJ-RXMQYKEDSA-N 0 0 118.201 1.284 50 30 endogenous,in-man ADEARN CC[C@H](S)C(C)=O 4802621 342995753 /nfs/dbraw/zinc/99/57/53/342995753.db2.gz SZECUQRKLXRGSJ-YFKPBYRVSA-N 0 0 118.201 1.284 50 30 endogenous,in-man ADEARN C[C@@]1(COCc2ccccc2)CO1 4800739 342995825 /nfs/dbraw/zinc/99/58/25/342995825.db2.gz BPAMGLPHDPDNJE-LLVKDONJSA-N 0 0 178.231 1.992 50 30 ADEARN CC1=CC[C@H](C=O)CC1 4811479 342996117 /nfs/dbraw/zinc/99/61/17/342996117.db2.gz YPHGCKOZJCGDTF-QMMMGPOBSA-N 0 0 124.183 1.932 50 30 ADEARN CC1=CC[C@@H](C=O)CC1 4811480 342996243 /nfs/dbraw/zinc/99/62/43/342996243.db2.gz YPHGCKOZJCGDTF-MRVPVSSYSA-N 0 0 124.183 1.932 50 30 ADEARN CC1=C/C(=N\NC(N)=S)[C@@H](C)C1 4859698 342996486 /nfs/dbraw/zinc/99/64/86/342996486.db2.gz ULAHOYMEMDVSSB-AJNUETJASA-N 0 0 183.280 1.162 50 30 ADEARN C[P+](C)(C)c1ccc(C(=O)[O-])cc1 4949874 342997046 /nfs/dbraw/zinc/99/70/46/342997046.db2.gz BDXKJUPRGZIAFX-UHFFFAOYSA-O 0 0 197.194 1.917 50 30 ADEARN C[NH2+]C(C)(C)/C(=N/[O-])c1ccccc1 4997007 342997884 /nfs/dbraw/zinc/99/78/84/342997884.db2.gz IVISORMWICFLGH-JLHYYAGUSA-N 0 0 192.262 1.863 50 30 ADEARN Cc1ccc(C(=O)NO)cc1 5008002 342997956 /nfs/dbraw/zinc/99/79/56/342997956.db2.gz SFSSMGSFESHVQM-UHFFFAOYSA-N 0 0 151.165 1.114 50 30 ADEARN C#CCNC(=O)c1ccc(F)cc1 5112380 342998555 /nfs/dbraw/zinc/99/85/55/342998555.db2.gz NXBDZSMRZFFVBA-UHFFFAOYSA-N 0 0 177.178 1.189 50 30 ADEARN CN(C)N=C1CCCCC1 5081180 342998614 /nfs/dbraw/zinc/99/86/14/342998614.db2.gz JMWQMSHGXKPKKN-UHFFFAOYSA-N 0 0 140.230 1.868 50 30 ADEARN C[C@H](C#N)c1ccc(N)cc1 5141665 342999051 /nfs/dbraw/zinc/99/90/51/342999051.db2.gz RZSVLKAIDMAXLB-SSDOTTSWSA-N 0 0 146.193 1.896 50 30 in-vitro ADEARN Cc1cccc(NC(=O)CS)c1 5214007 342999831 /nfs/dbraw/zinc/99/98/31/342999831.db2.gz DTIAYBYJXZBQDD-UHFFFAOYSA-N 0 0 181.260 1.863 50 30 ADEARN CC1=NNC2=C(C1)C(=O)CC(C)(C)C2 5191997 342999857 /nfs/dbraw/zinc/99/98/57/342999857.db2.gz KNVAMFRTOFLLCE-UHFFFAOYSA-N 0 0 192.262 1.999 50 30 ADEARN Cc1cc(C)nc(/N=C/N(C)C)n1 5212308 342999922 /nfs/dbraw/zinc/99/99/22/342999922.db2.gz WUKGPGSOFVJVNR-UXBLZVDNSA-N 0 0 178.239 1.315 50 30 ADEARN C[C@H]1C[C@H](C)C(=O)CC1=O 5276228 343000376 /nfs/dbraw/zinc/00/03/76/343000376.db2.gz SIUHPTJLGFASDY-WDSKDSINSA-N 0 0 140.182 1.673 50 30 ADEARN CC1=C/C(=N\NC(N)=S)CCC1 5296386 343000722 /nfs/dbraw/zinc/00/07/22/343000722.db2.gz YSFRPMZEKVIQMF-YFHOEESVSA-N 0 0 183.280 1.306 50 30 ADEARN CC[C@@H](S)CS 5298879 343000733 /nfs/dbraw/zinc/00/07/33/343000733.db2.gz LFTMJBWNOFFSRW-SCSAIBSYSA-N 0 0 122.258 1.625 50 30 endogenous,in-man ADEARN CCC(=O)NCC#Cc1ccccc1 5307242 343000743 /nfs/dbraw/zinc/00/07/43/343000743.db2.gz VADLCOJVFSSCTE-UHFFFAOYSA-N 0 0 187.242 1.564 50 30 ADEARN CCCCCC(=O)NO 5298749 343000826 /nfs/dbraw/zinc/00/08/26/343000826.db2.gz FWPKDESKJMMUSR-UHFFFAOYSA-N 0 0 131.175 1.072 50 30 ADEARN CCCC(CCC)C(=O)NO 5298743 343000833 /nfs/dbraw/zinc/00/08/33/343000833.db2.gz ROJGIRXXBBBMPL-UHFFFAOYSA-N 0 0 159.229 1.708 50 30 ADEARN Cc1cc(C#N)nc(C#N)c1 5330607 343001186 /nfs/dbraw/zinc/00/11/86/343001186.db2.gz UDIJBVDRYHKNDU-UHFFFAOYSA-N 0 0 143.149 1.133 50 30 ADEARN Cc1cc2c([nH]1)C=CC(=N/O)/C2=N\O 5362559 343001562 /nfs/dbraw/zinc/00/15/62/343001562.db2.gz WSWIXIKKOATKGC-QAHSQZNUSA-N 0 0 191.190 1.358 50 30 ADEARN Cc1nc2ccccn2c1C#N 5424928 343002795 /nfs/dbraw/zinc/00/27/95/343002795.db2.gz AHDVCYJDLHGGRO-UHFFFAOYSA-N 0 0 157.176 1.514 50 30 in-vitro ADEARN CCCCCCNC(=O)CC#N 5462535 343003370 /nfs/dbraw/zinc/00/33/70/343003370.db2.gz DCCCNVZBXUDMLF-UHFFFAOYSA-N 0 0 168.240 1.597 50 30 in-vitro ADEARN Cc1cc(Cl)c(C#N)cn1 5538877 343004539 /nfs/dbraw/zinc/00/45/39/343004539.db2.gz WAYNDJKNBVJWPH-UHFFFAOYSA-N 0 0 152.584 1.915 50 30 in-vitro ADEARN CN/N=C1\CC(=O)c2ccccc21 5668632 343006236 /nfs/dbraw/zinc/00/62/36/343006236.db2.gz NRDYZLSIZYUHNH-FMIVXFBMSA-N 0 0 174.203 1.197 50 30 ADEARN Cc1cc(/C=N/N)oc1C 5680922 343006288 /nfs/dbraw/zinc/00/62/88/343006288.db2.gz BPRFYGRGTOFICP-RUDMXATFSA-N 0 0 138.170 1.189 50 30 ADEARN Cc1cc(/C=N/O)oc1C 5680928 343006595 /nfs/dbraw/zinc/00/65/95/343006595.db2.gz WOVDGQFOMRLKIA-XBXARRHUSA-N 0 0 139.154 1.705 50 30 ADEARN CNC(=O)O/N=C(\C)[C@H](C)SC 5734610 343007210 /nfs/dbraw/zinc/00/72/10/343007210.db2.gz SFNPDDSJBGRXLW-HOITVRGQSA-N 0 0 190.268 1.470 50 30 in-vitro ADEARN CNC(=O)O/N=C(\C)[C@@H](C)SC 5751051 343007682 /nfs/dbraw/zinc/00/76/82/343007682.db2.gz SFNPDDSJBGRXLW-KCXGFMAWSA-N 0 0 190.268 1.470 50 30 in-vitro ADEARN CC[C@H]1OC(C)C(=O)C1=O 5819503 343008485 /nfs/dbraw/zinc/00/84/85/343008485.db2.gz GWCRPYGYVRXVLI-RXMQYKEDSA-N 0 0 142.154 1.154 50 30 endogenous,in-man ADEARN CC1=CC(=O)C[C@H]1C 6030651 343011462 /nfs/dbraw/zinc/01/14/62/343011462.db2.gz XSOSLVVAKBKYRV-ZCFIWIBFSA-N 0 0 110.156 1.542 50 30 ADEARN CC1=CC(=O)C[C@@H]1C 6037355 343011482 /nfs/dbraw/zinc/01/14/82/343011482.db2.gz XSOSLVVAKBKYRV-LURJTMIESA-N 0 0 110.156 1.542 50 30 ADEARN C[C@H](C#N)C(=O)C(C)(C)C 6032415 343011530 /nfs/dbraw/zinc/01/15/30/343011530.db2.gz YZYCNKBQLMRDMT-ZCFIWIBFSA-N 0 0 139.198 1.761 50 30 in-vitro ADEARN Cc1cccc(C(=O)NO)c1 6235030 343013030 /nfs/dbraw/zinc/01/30/30/343013030.db2.gz HMIQPPRQWABYPJ-UHFFFAOYSA-N 0 0 151.165 1.114 50 30 ADEARN Cc1cccc(/C(N)=N/O)c1C 6207455 343013157 /nfs/dbraw/zinc/01/31/57/343013157.db2.gz QRRKPMZRWWKUAW-UHFFFAOYSA-N 0 0 164.208 1.398 50 30 ADEARN C=CCOCn1nnc2ccccc21 6293478 343013485 /nfs/dbraw/zinc/01/34/85/343013485.db2.gz MLSGTJAKBLKIBN-UHFFFAOYSA-N 0 0 189.218 1.591 50 30 ADEARN Cc1ccc(/C(N)=N/O)c(C)c1 6425989 343014043 /nfs/dbraw/zinc/01/40/43/343014043.db2.gz IFFWMMRYAJUJOW-UHFFFAOYSA-N 0 0 164.208 1.398 50 30 ADEARN Cc1csc(/N=C/N(C)C)n1 6551168 343015031 /nfs/dbraw/zinc/01/50/31/343015031.db2.gz TXCWDCATUQNOMC-VMPITWQZSA-N 0 0 169.253 1.673 50 30 ADEARN CC[C@H](C#N)NC(=O)c1ccccc1 6707079 343016054 /nfs/dbraw/zinc/01/60/54/343016054.db2.gz UAMIRZPPHTZDMI-SNVBAGLBSA-N 0 0 188.230 1.719 50 30 in-vitro ADEARN SCC1CC1 6855089 343016821 /nfs/dbraw/zinc/01/68/21/343016821.db2.gz JDMINEJTNOBFFD-UHFFFAOYSA-N 0 0 88.175 1.326 50 30 ADEARN Cc1cnc(C#N)c(C)c1 7023447 343017074 /nfs/dbraw/zinc/01/70/74/343017074.db2.gz MYBGPKXHLYUSQF-UHFFFAOYSA-N 0 0 132.166 1.570 50 30 in-vitro ADEARN Cc1ncccc1C#N 7277618 343017101 /nfs/dbraw/zinc/01/71/01/343017101.db2.gz UBKKNWJGYLSDSJ-UHFFFAOYSA-N 0 0 118.139 1.262 50 30 in-vitro ADEARN Cc1cc(N)ccc1C#N 7023216 343017322 /nfs/dbraw/zinc/01/73/22/343017322.db2.gz RGHJWZADAWEIFE-UHFFFAOYSA-N 0 0 132.166 1.449 50 30 in-vitro ADEARN C[C@H]1O[C@H]1C(F)(F)F 8101013 343017710 /nfs/dbraw/zinc/01/77/10/343017710.db2.gz CHQUINRDKAWANM-PWNYCUMCSA-N 0 0 126.077 1.336 50 30 ADEARN Cc1ccc(C/C(N)=N/O)cc1 8302615 343018130 /nfs/dbraw/zinc/01/81/30/343018130.db2.gz CKMSCSXWLFGEGO-UHFFFAOYSA-N 0 0 164.208 1.284 50 30 ADEARN Cc1cc(C)cc(C/C(N)=N/O)c1 8301030 343018231 /nfs/dbraw/zinc/01/82/31/343018231.db2.gz KKPTWAZQNLTJNK-UHFFFAOYSA-N 0 0 178.235 1.592 50 30 ADEARN Cc1cncc(C#N)c1 8294945 343018284 /nfs/dbraw/zinc/01/82/84/343018284.db2.gz VDWQWOXVBXURMT-UHFFFAOYSA-N 0 0 118.139 1.262 50 30 in-vitro ADEARN Cc1nccn1CCC#N 8294974 343018334 /nfs/dbraw/zinc/01/83/34/343018334.db2.gz SESYNEDUKZDRJL-UHFFFAOYSA-N 0 0 135.170 1.105 50 30 in-vitro ADEARN CN(N)C(=S)NCc1ccccc1 8578617 343018669 /nfs/dbraw/zinc/01/86/69/343018669.db2.gz HIAIXBMYEIAKJX-UHFFFAOYSA-N 0 0 195.291 1.278 50 30 in-vitro ADEARN Cc1[nH]c(=O)c(C#N)c2c1CCCC2 8686093 343019526 /nfs/dbraw/zinc/01/95/26/343019526.db2.gz UELWLLSJFNZKKZ-UHFFFAOYSA-N 0 0 188.230 1.434 50 30 aggregator,in-vitro ADEARN CCNC(=S)NN=Cc1ccco1 8687275 343019643 /nfs/dbraw/zinc/01/96/43/343019643.db2.gz SRSVSAGXHKFOOZ-UXBLZVDNSA-N 0 0 197.263 1.509 50 30 ADEARN Cc1nn(-c2ccccn2)c(N)c1C#N 8715043 343020472 /nfs/dbraw/zinc/02/04/72/343020472.db2.gz XLOQMXJTYDJYSJ-UHFFFAOYSA-N 0 0 199.217 1.030 50 30 ADEARN CN(C)C(=O)c1ccc(C#N)cc1 8754403 343021322 /nfs/dbraw/zinc/02/13/22/343021322.db2.gz CPSNYKXHMCDALW-UHFFFAOYSA-N 0 0 174.203 1.260 50 30 in-vitro ADEARN Cc1ccc(/C=N/NC(N)=S)cc1 11536048 343022512 /nfs/dbraw/zinc/02/25/12/343022512.db2.gz IUQXMWKEVKAVQT-IZZDOVSWSA-N 0 0 193.275 1.162 50 30 ADEARN Cc1cccc(OCC#N)c1 11834397 343025121 /nfs/dbraw/zinc/02/51/21/343025121.db2.gz RHUCKOJKXSCVOW-UHFFFAOYSA-N 0 0 147.177 1.897 50 30 in-vitro ADEARN C[C@H](C#N)Oc1ccccc1 11834606 343025125 /nfs/dbraw/zinc/02/51/25/343025125.db2.gz MBVIMYRMRHPFKN-MRVPVSSYSA-N 0 0 147.177 1.977 50 30 in-vitro ADEARN CC/C(=N\O)c1ccc(O)cc1 12138671 343028477 /nfs/dbraw/zinc/02/84/77/343028477.db2.gz PKYVORCYLUSKQL-MDZDMXLPSA-N 0 0 165.192 1.981 50 30 ADEARN CN(C)/C=C\C(=O)c1ccco1 12340058 343028693 /nfs/dbraw/zinc/02/86/93/343028693.db2.gz FZMFPCLBMUFJGR-WAYWQWQTSA-N 0 0 165.192 1.538 50 30 ADEARN CN(C)c1ccc(/C=N/O)cc1 12341518 343028711 /nfs/dbraw/zinc/02/87/11/343028711.db2.gz UJYKADYTQMVUAG-JXMROGBWSA-N 0 0 164.208 1.561 50 30 in-vitro ADEARN C[C@H](O)C/N=C/c1ccccc1 12341637 343028773 /nfs/dbraw/zinc/02/87/73/343028773.db2.gz BTMWXMBVBRUMPM-OHMLCJAVSA-N 0 0 163.220 1.486 50 30 ADEARN CN(C)/C=C\C(=O)C1CC1 12355840 343028815 /nfs/dbraw/zinc/02/88/15/343028815.db2.gz DSYKNHAWLDLWBM-WAYWQWQTSA-N 0 0 139.198 1.041 50 30 ADEARN C[C@H]1CN(C(C)(C)C=O)C[C@@H](C)O1 12346566 343028841 /nfs/dbraw/zinc/02/88/41/343028841.db2.gz YSDOSIHLBOUADT-DTORHVGOSA-N 0 0 185.267 1.073 50 30 ADEARN CC[C@](C)(O)C#C[C@](C)(O)CC 12358992 343029083 /nfs/dbraw/zinc/02/90/83/343029083.db2.gz NUYADIDKTLPDGG-AOOOYVTPSA-N 0 0 170.252 1.312 50 30 ADEARN C[C@H]1CC[C@@H]2O[C@@H]2C1 12359525 343029102 /nfs/dbraw/zinc/02/91/02/343029102.db2.gz ULPDSNLBZMHGPI-LYFYHCNISA-N 0 0 112.172 1.574 50 30 ADEARN CC1=CC(=NO)C=C(C)C1=O 12359984 343029333 /nfs/dbraw/zinc/02/93/33/343029333.db2.gz NLDXMJRLYQBXQS-UHFFFAOYSA-N 0 0 151.165 1.292 50 30 in-vitro ADEARN C[C@H](CC#N)n1cccn1 12394483 343029657 /nfs/dbraw/zinc/02/96/57/343029657.db2.gz QIYPJWZITYIHLC-SSDOTTSWSA-N 0 0 135.170 1.358 50 30 ADEARN CC[C@@H](CC#N)n1cccn1 12395775 343029668 /nfs/dbraw/zinc/02/96/68/343029668.db2.gz CTTIUFBRNRTPSG-QMMMGPOBSA-N 0 0 149.197 1.748 50 30 ADEARN Cc1cnn([C@H](C)CC#N)c1 12394510 343029677 /nfs/dbraw/zinc/02/96/77/343029677.db2.gz UXEKGHXRDHVTHZ-MRVPVSSYSA-N 0 0 149.197 1.666 50 30 ADEARN Cc1cc(C)n([C@@H](C)CC#N)n1 12394504 343029701 /nfs/dbraw/zinc/02/97/01/343029701.db2.gz RFOIALSJQHIPFA-QMMMGPOBSA-N 0 0 163.224 1.975 50 30 ADEARN Cc1cc(C)n([C@H](C)CC#N)n1 12394506 343029704 /nfs/dbraw/zinc/02/97/04/343029704.db2.gz RFOIALSJQHIPFA-MRVPVSSYSA-N 0 0 163.224 1.975 50 30 ADEARN Cc1cnn([C@@H](C)CC#N)c1 12394508 343029742 /nfs/dbraw/zinc/02/97/42/343029742.db2.gz UXEKGHXRDHVTHZ-QMMMGPOBSA-N 0 0 149.197 1.666 50 30 ADEARN C[C@H]1CN(CCC#N)C[C@@H](C)O1 12402956 343030458 /nfs/dbraw/zinc/03/04/58/343030458.db2.gz BEJUPEKPJOPODY-DTORHVGOSA-N 0 0 168.240 1.009 50 30 in-vitro ADEARN CCn1ccc(/C(C)=N/O)n1 12398969 343030583 /nfs/dbraw/zinc/03/05/83/343030583.db2.gz HBGQPRHSTOKDGN-RMKNXTFCSA-N 0 0 153.185 1.101 50 30 ADEARN Cc1cc(C)c2c(c1)/C(=N/[O-])C(=O)N2 12504659 343031399 /nfs/dbraw/zinc/03/13/99/343031399.db2.gz XCDUYNWGWZMUHZ-UHFFFAOYSA-N 0 0 190.202 1.434 50 30 ADEARN Cc1cc(N(C)N)nc(Cl)c1C#N 12446161 343031476 /nfs/dbraw/zinc/03/14/76/343031476.db2.gz MMVGREKVUHYKBA-UHFFFAOYSA-N 0 0 196.641 1.225 50 30 ADEARN Cc1cccc(/C=N/O)n1 12462967 343031532 /nfs/dbraw/zinc/03/15/32/343031532.db2.gz OIKGFMHISSQNRL-VMPITWQZSA-N 0 0 136.154 1.198 50 30 ADEARN Cc1nc(N)sc1SCC#N 12522385 343031875 /nfs/dbraw/zinc/03/18/75/343031875.db2.gz NYHFYHGWZWEWBU-UHFFFAOYSA-N 0 0 185.277 1.649 50 30 ADEARN O=C(/C=C/c1ccc(Cl)cc1)NO 12583773 343031977 /nfs/dbraw/zinc/03/19/77/343031977.db2.gz YPYUWBDOEMPXSK-ZZXKWVIFSA-N 0 0 197.621 1.859 50 30 in-vivo ADEARN CCc1nc(C)cn1CCC#N 12957943 343032381 /nfs/dbraw/zinc/03/23/81/343032381.db2.gz UIDDPPKZYZTEGS-UHFFFAOYSA-N 0 0 163.224 1.668 50 30 in-vitro ADEARN CC(C)NC(=O)c1ccc(C#N)cc1 12900515 343032326 /nfs/dbraw/zinc/03/23/26/343032326.db2.gz DRERSCNLNGVZMO-UHFFFAOYSA-N 0 0 188.230 1.696 50 30 ADEARN CCc1nc(C)c(C#N)c(=S)[nH]1 12821426 343032513 /nfs/dbraw/zinc/03/25/13/343032513.db2.gz GKZBRAZJUTVSGT-UHFFFAOYSA-N 0 0 179.248 1.508 50 30 in-vitro ADEARN Cc1n[nH]c(=S)c(C#N)c1C 12984550 343032937 /nfs/dbraw/zinc/03/29/37/343032937.db2.gz IESXQDZTSAQWTK-UHFFFAOYSA-N 0 0 165.221 1.254 50 30 in-vitro ADEARN CCc1ccc(/C(N)=N\O)cc1 13014843 343032973 /nfs/dbraw/zinc/03/29/73/343032973.db2.gz RSGJHKJTRAXLPF-UHFFFAOYSA-N 0 0 164.208 1.344 50 30 ADEARN CC(C)NC(=O)c1cccc(C#N)c1 13020862 343033001 /nfs/dbraw/zinc/03/30/01/343033001.db2.gz RPELRXQGKOWZPC-UHFFFAOYSA-N 0 0 188.230 1.696 50 30 ADEARN Cc1nc2sccn2c1C#N 13207684 343033003 /nfs/dbraw/zinc/03/30/03/343033003.db2.gz AFVXRQLICXOZJZ-UHFFFAOYSA-N 0 0 163.205 1.576 50 30 in-vitro ADEARN CCc1cc(C#N)ccn1 13232912 343033780 /nfs/dbraw/zinc/03/37/80/343033780.db2.gz WERAOGVQORFBMU-UHFFFAOYSA-N 0 0 132.166 1.516 50 30 in-vitro ADEARN Cc1ccccc1/C(N)=N/O 13477352 343035162 /nfs/dbraw/zinc/03/51/62/343035162.db2.gz UAKAWWHOQNNATR-UHFFFAOYSA-N 0 0 150.181 1.090 50 30 in-vitro ADEARN CC1(C)C/C(=N\O)C=CO1 13510378 343035180 /nfs/dbraw/zinc/03/51/80/343035180.db2.gz QIDRYIMRFYYANF-VURMDHGXSA-N 0 0 141.170 1.529 50 30 ADEARN Cc1cc(C)cc(NC(=S)NN)c1 13544500 343036172 /nfs/dbraw/zinc/03/61/72/343036172.db2.gz LIJSSOPDWGXWLO-UHFFFAOYSA-N 0 0 195.291 1.875 50 30 ADEARN Cc1ccc(C)c(NNC(N)=S)c1 13571576 343036620 /nfs/dbraw/zinc/03/66/20/343036620.db2.gz IXOJKRFUDRHUCH-UHFFFAOYSA-N 0 0 195.291 1.875 50 30 ADEARN Cc1cccc(NNC(N)=S)c1C 13598743 343036669 /nfs/dbraw/zinc/03/66/69/343036669.db2.gz AKMOMQJDVWEYEZ-UHFFFAOYSA-N 0 0 195.291 1.875 50 30 ADEARN Cc1nc(C)c(C#N)c(=S)[nH]1 14163157 343038160 /nfs/dbraw/zinc/03/81/60/343038160.db2.gz YAXNUNPVFSHBEQ-UHFFFAOYSA-N 0 0 165.221 1.254 50 30 in-vitro ADEARN Cc1cccc(C#N)c1O 14488783 343038640 /nfs/dbraw/zinc/03/86/40/343038640.db2.gz LTJBGZJJPIHUIB-UHFFFAOYSA-N 0 0 133.150 1.572 50 30 in-vitro ADEARN CC[C@H](S)[C@H](C)CO 14589118 343039024 /nfs/dbraw/zinc/03/90/24/343039024.db2.gz HABNNYNSJFKZFE-RITPCOANSA-N 0 0 134.244 1.323 50 30 endogenous,in-man ADEARN C[C@H](O)CC(C)(C)S 14589124 343039073 /nfs/dbraw/zinc/03/90/73/343039073.db2.gz FDBQLLMYSACLPB-YFKPBYRVSA-N 0 0 134.244 1.466 50 30 endogenous,in-man ADEARN CC[C@H](S)[C@@H](C)CO 14589116 343039125 /nfs/dbraw/zinc/03/91/25/343039125.db2.gz HABNNYNSJFKZFE-WDSKDSINSA-N 0 0 134.244 1.323 50 30 endogenous,in-man ADEARN CC[C@@H](S)[C@@H](C)CO 14589115 343039293 /nfs/dbraw/zinc/03/92/93/343039293.db2.gz HABNNYNSJFKZFE-NTSWFWBYSA-N 0 0 134.244 1.323 50 30 endogenous,in-man ADEARN CCC/C(C)=N/O 14649373 343039714 /nfs/dbraw/zinc/03/97/14/343039714.db2.gz FWSXGNXGAJUIPS-AATRIKPKSA-N 0 0 101.149 1.637 50 30 in-vitro ADEARN CC1=CC(C)(C)N=C(C)C1=O 14764805 343040222 /nfs/dbraw/zinc/04/02/22/343040222.db2.gz TWOMTDIVYXTJET-UHFFFAOYSA-N 0 0 151.209 1.755 50 30 biogenic ADEARN CCc1cccnc1C#N 14982524 343040500 /nfs/dbraw/zinc/04/05/00/343040500.db2.gz COPNNCNAIOAIDF-UHFFFAOYSA-N 0 0 132.166 1.516 50 30 in-vitro ADEARN Cc1ccc(C)c(C#N)n1 14982518 343040605 /nfs/dbraw/zinc/04/06/05/343040605.db2.gz CWZCKTXCBOLZIG-UHFFFAOYSA-N 0 0 132.166 1.570 50 30 in-vitro ADEARN Cc1cc(C#N)cc(C)n1 14982719 343040610 /nfs/dbraw/zinc/04/06/10/343040610.db2.gz TXBLTSMCEXEFMI-UHFFFAOYSA-N 0 0 132.166 1.570 50 30 in-vitro ADEARN Cc1cc2n[nH]cc2cc1C#N 14985783 343040876 /nfs/dbraw/zinc/04/08/76/343040876.db2.gz SVYPSKBAEHNFHU-UHFFFAOYSA-N 0 0 157.176 1.743 50 30 in-vitro ADEARN Cc1cc(C#N)c(C)cc1O 14989285 343040969 /nfs/dbraw/zinc/04/09/69/343040969.db2.gz DGCLRFNSBZRROX-UHFFFAOYSA-N 0 0 147.177 1.881 50 30 in-vitro ADEARN Cc1cc(N(C)C)ncc1C#N 15021792 343041413 /nfs/dbraw/zinc/04/14/13/343041413.db2.gz FYIQJYDWMKHLCV-UHFFFAOYSA-N 0 0 161.208 1.328 50 30 ADEARN Cc1ccc(F)cc1/C(N)=N\O 15922637 343043201 /nfs/dbraw/zinc/04/32/01/343043201.db2.gz XIFDSUOLHAZZEY-UHFFFAOYSA-N 0 0 168.171 1.229 50 30 ADEARN Cc1c(CC#N)cccc1[N+](=O)[O-] 16124414 343043727 /nfs/dbraw/zinc/04/37/27/343043727.db2.gz CFNZYZHZLNOYFQ-UHFFFAOYSA-N 0 0 176.175 1.969 50 30 in-vitro ADEARN CN(C)C(=S)c1ccc(C#N)cc1 16163094 343043767 /nfs/dbraw/zinc/04/37/67/343043767.db2.gz XMILBUYPBXXVCI-UHFFFAOYSA-N 0 0 190.271 1.795 50 30 ADEARN C[C@H]1CN=C(Nc2ccccn2)S1 16609712 343044050 /nfs/dbraw/zinc/04/40/50/343044050.db2.gz FOHCKWQLYKTEET-ZETCQYMHSA-N 0 0 193.275 1.794 50 30 ADEARN CCc1cc(N)c(C#N)s1 16696884 343044166 /nfs/dbraw/zinc/04/41/66/343044166.db2.gz PQXPICLTROUJKX-UHFFFAOYSA-N 0 0 152.222 1.764 50 30 in-vitro ADEARN Cc1cccc(C#N)c1N 16678030 343044317 /nfs/dbraw/zinc/04/43/17/343044317.db2.gz PQXGRUUJIFRFGC-UHFFFAOYSA-N 0 0 132.166 1.449 50 30 in-vitro ADEARN C[C@H]1CCC[C@@H](C)N1CC#N 16809947 343044449 /nfs/dbraw/zinc/04/44/49/343044449.db2.gz NLOSAIIVENGARV-DTORHVGOSA-N 0 0 152.241 1.773 50 30 in-vitro ADEARN CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=N/O 16891905 343044642 /nfs/dbraw/zinc/04/46/42/343044642.db2.gz YRNPDSREMSMKIY-ULHYPVSZSA-N 0 0 181.235 1.842 50 30 ADEARN C[C@H]1C[C@@H](C)CN(CC#N)C1 16809861 343044824 /nfs/dbraw/zinc/04/48/24/343044824.db2.gz KEHLLCJFZXAPCW-DTORHVGOSA-N 0 0 152.241 1.488 50 30 in-vitro ADEARN C[C@H](C#N)OC(=O)c1ccccc1 16955129 343045208 /nfs/dbraw/zinc/04/52/08/343045208.db2.gz BZGABXLMIUKVPA-MRVPVSSYSA-N 0 0 175.187 1.755 50 30 in-vitro ADEARN CC/C(=N\O)c1ccc(O)cc1O 16975512 343045562 /nfs/dbraw/zinc/04/55/62/343045562.db2.gz BYURKXUVPLZDSO-CSKARUKUSA-N 0 0 181.191 1.686 50 30 ADEARN Cc1ccc(/C=N/O)cc1 17303025 343046309 /nfs/dbraw/zinc/04/63/09/343046309.db2.gz SRNDYVBEUZSFEZ-RMKNXTFCSA-N 0 0 135.166 1.803 50 30 ADEARN C[C@]1([C@@H]2CC[C@@]3(C)O[C@H]3C2)CO1 17287670 343046322 /nfs/dbraw/zinc/04/63/22/343046322.db2.gz RBHIUNHSNSQJNG-UTINFBMNSA-N 0 0 168.236 1.733 50 30 ADEARN CC1(C)CC(=O)C(=N\O)/C(=N\O)C1 18068728 343047611 /nfs/dbraw/zinc/04/76/11/343047611.db2.gz YFSCVZVLHXMHFB-IQHOYWBLSA-N 0 0 184.195 1.036 50 30 ADEARN CC1=CC[C@H]2C(=O)C=CC(=O)[C@H]2C1 18126241 343047996 /nfs/dbraw/zinc/04/79/96/343047996.db2.gz NHJJSOMKTLLJIX-BDAKNGLRSA-N 0 0 176.215 1.667 50 30 ADEARN Cc1cc(C)c(C#N)c(N)n1 18996022 343049110 /nfs/dbraw/zinc/04/91/10/343049110.db2.gz GCJFVYFSZCMYLU-UHFFFAOYSA-N 0 0 147.181 1.152 50 30 in-vitro ADEARN CCc1noc(C)c1C#N 19043422 343049231 /nfs/dbraw/zinc/04/92/31/343049231.db2.gz ODCUNNPNBDODHN-UHFFFAOYSA-N 0 0 136.154 1.417 50 30 in-vitro ADEARN CC1(C)C[C@@H](C#N)CCO1 19093349 343051029 /nfs/dbraw/zinc/05/10/29/343051029.db2.gz AEXZSVDYGIOBAK-ZETCQYMHSA-N 0 0 139.198 1.715 50 30 in-vitro ADEARN CN(C)c1cc(C#N)ccn1 19476608 343056326 /nfs/dbraw/zinc/05/63/26/343056326.db2.gz MYTZNZISOYDPSD-UHFFFAOYSA-N 0 0 147.181 1.019 50 30 in-vitro ADEARN CC(C)NC(C)(C)C#N 19230046 343052179 /nfs/dbraw/zinc/05/21/79/343052179.db2.gz DIVFMQDYRZEDFX-UHFFFAOYSA-N 0 0 126.203 1.287 50 30 in-vitro ADEARN CC(C)Oc1ccc(C#N)cn1 19430934 343055029 /nfs/dbraw/zinc/05/50/29/343055029.db2.gz JOGPZXCZAZFDHV-UHFFFAOYSA-N 0 0 162.192 1.740 50 30 in-vitro ADEARN C[C@H]1CCCN(CC#N)C1 19439150 343055074 /nfs/dbraw/zinc/05/50/74/343055074.db2.gz FACOYHQFZOVUQZ-QMMMGPOBSA-N 0 0 138.214 1.242 50 30 in-vitro ADEARN CCCCN(CC)CC#N 19434480 343055196 /nfs/dbraw/zinc/05/51/96/343055196.db2.gz DSSUIROAYLGVMQ-UHFFFAOYSA-N 0 0 140.230 1.632 50 30 ADEARN Cc1ccc(OC/C(N)=N/O)cc1 19432908 343055271 /nfs/dbraw/zinc/05/52/71/343055271.db2.gz ZXIJLMZJXUVSJX-UHFFFAOYSA-N 0 0 180.207 1.120 50 30 ADEARN Cc1cc(C)n(CC#N)n1 19472235 343055596 /nfs/dbraw/zinc/05/55/96/343055596.db2.gz GNELIHKNMZMNLS-UHFFFAOYSA-N 0 0 135.170 1.024 50 30 in-vitro ADEARN Cc1nccn1-c1ncccc1C#N 19475347 343055690 /nfs/dbraw/zinc/05/56/90/343055690.db2.gz XVCNYXQXHWXABU-UHFFFAOYSA-N 0 0 184.202 1.447 50 30 in-vitro ADEARN Cc1nccn1-c1cc(C#N)ccn1 19475730 343055761 /nfs/dbraw/zinc/05/57/61/343055761.db2.gz CZUAYUIAZRJRPC-UHFFFAOYSA-N 0 0 184.202 1.447 50 30 ADEARN Cc1ccc(OC/C(N)=N/O)c(C)c1 19475709 343055946 /nfs/dbraw/zinc/05/59/46/343055946.db2.gz UROCIWCOOVAXAK-UHFFFAOYSA-N 0 0 194.234 1.429 50 30 ADEARN Cc1cc(C)n(-c2ncccc2C#N)n1 19476255 343056109 /nfs/dbraw/zinc/05/61/09/343056109.db2.gz HKEOEBRECSAQNE-UHFFFAOYSA-N 0 0 198.229 1.756 50 30 ADEARN CC(C)Nc1ncccc1C#N 19479534 343056264 /nfs/dbraw/zinc/05/62/64/343056264.db2.gz GTFMJXOQGAWSJU-UHFFFAOYSA-N 0 0 161.208 1.774 50 30 in-vitro ADEARN C[C@H]1CCC[C@H](C)N1CC#N 19477833 343056417 /nfs/dbraw/zinc/05/64/17/343056417.db2.gz NLOSAIIVENGARV-IUCAKERBSA-N 0 0 152.241 1.773 50 30 in-vitro ADEARN CC(C)OCCCC#N 19477789 343056436 /nfs/dbraw/zinc/05/64/36/343056436.db2.gz RNFRXIFBMRGYDJ-UHFFFAOYSA-N 0 0 127.187 1.715 50 30 in-vitro ADEARN Cc1cccc(OCCC(=O)NO)c1 19504549 343056512 /nfs/dbraw/zinc/05/65/12/343056512.db2.gz GMIBUONZOFCIDT-UHFFFAOYSA-N 0 0 195.218 1.269 50 30 in-vitro ADEARN CC(C)Nc1ccc(C#N)cn1 19504322 343056560 /nfs/dbraw/zinc/05/65/60/343056560.db2.gz RADFWCOXMVHXNV-UHFFFAOYSA-N 0 0 161.208 1.774 50 30 ADEARN CN(C(=O)CC#N)C1CCCCC1 19505765 343056731 /nfs/dbraw/zinc/05/67/31/343056731.db2.gz QWXZDXBIPFRDGO-UHFFFAOYSA-N 0 0 180.251 1.691 50 30 in-vitro ADEARN C[C@H]1CCCCN1CC#N 19517645 343057021 /nfs/dbraw/zinc/05/70/21/343057021.db2.gz ACOLJMMCKXMANR-QMMMGPOBSA-N 0 0 138.214 1.384 50 30 in-vitro ADEARN CN(Cc1ccccc1)C(=O)CC#N 19510805 343057082 /nfs/dbraw/zinc/05/70/82/343057082.db2.gz ZFCMAYPKJGUUNJ-UHFFFAOYSA-N 0 0 188.230 1.559 50 30 in-vitro ADEARN CC1CCN(CC#N)CC1 19512239 343057084 /nfs/dbraw/zinc/05/70/84/343057084.db2.gz JPCZNTKWDQCTTC-UHFFFAOYSA-N 0 0 138.214 1.242 50 30 ADEARN CN(C)C(=O)c1cccc(C#N)c1 19517596 343057107 /nfs/dbraw/zinc/05/71/07/343057107.db2.gz CQUOVARNSKZJGM-UHFFFAOYSA-N 0 0 174.203 1.260 50 30 in-vitro ADEARN CC(C)N(C)c1ccc(C#N)cn1 19514314 343057109 /nfs/dbraw/zinc/05/71/09/343057109.db2.gz IEQBHSLXHXODAQ-UHFFFAOYSA-N 0 0 175.235 1.798 50 30 ADEARN Cc1cc(C)n(-c2ccc(C#N)cn2)n1 19515242 343057143 /nfs/dbraw/zinc/05/71/43/343057143.db2.gz MBJJWNHECDGGHT-UHFFFAOYSA-N 0 0 198.229 1.756 50 30 in-vitro ADEARN COc1ccc(SCC=O)cc1 19686065 343058120 /nfs/dbraw/zinc/05/81/20/343058120.db2.gz MXHISBNGLWMWFO-UHFFFAOYSA-N 0 0 182.244 1.986 50 30 ADEARN Cc1cc(=O)c2cc(C#N)ccc2[nH]1 19721881 343058811 /nfs/dbraw/zinc/05/88/11/343058811.db2.gz GLYPRAHHBNVNOS-UHFFFAOYSA-N 0 0 184.198 1.708 50 30 ADEARN Cc1ccc(/C(N)=N\O)s1 19722002 343058984 /nfs/dbraw/zinc/05/89/84/343058984.db2.gz DTDGFBGUTVYRSL-UHFFFAOYSA-N 0 0 156.210 1.151 50 30 ADEARN CC(C)N(CC#N)C(C)C 19735135 343059264 /nfs/dbraw/zinc/05/92/64/343059264.db2.gz KRHUHTLKXFFVGB-UHFFFAOYSA-N 0 0 140.230 1.629 50 30 in-vitro ADEARN CCCC(=O)CC#N 19736841 343059443 /nfs/dbraw/zinc/05/94/43/343059443.db2.gz FKRWZYAOIGUMNA-UHFFFAOYSA-N 0 0 111.144 1.269 50 30 in-vitro ADEARN CC(C)Oc1ncccc1C#N 19802474 343060883 /nfs/dbraw/zinc/06/08/83/343060883.db2.gz RHUSGPQNEMZNJX-UHFFFAOYSA-N 0 0 162.192 1.740 50 30 in-vitro ADEARN C[C@H]1CN(CCC#N)C[C@H](C)O1 19808982 343060901 /nfs/dbraw/zinc/06/09/01/343060901.db2.gz BEJUPEKPJOPODY-IUCAKERBSA-N 0 0 168.240 1.009 50 30 in-vitro ADEARN CN(CCC#N)C(=O)OC(C)(C)C 19833730 343061337 /nfs/dbraw/zinc/06/13/37/343061337.db2.gz KCQYOLSGKPTZIS-UHFFFAOYSA-N 0 0 184.239 1.767 50 30 ADEARN CC[C@@H]1CCCCN1CC#N 19852147 343062455 /nfs/dbraw/zinc/06/24/55/343062455.db2.gz RXHHVICXMRATAH-SECBINFHSA-N 0 0 152.241 1.774 50 30 in-vitro ADEARN CN(C)C1(C#N)CCCC1 19935152 343064438 /nfs/dbraw/zinc/06/44/38/343064438.db2.gz HZWBDLLSZAIPBC-UHFFFAOYSA-N 0 0 138.214 1.384 50 30 in-vitro ADEARN CN(C)[C@H](C#N)c1cccs1 19933870 343064493 /nfs/dbraw/zinc/06/44/93/343064493.db2.gz URQJGINXGUXZQL-SSDOTTSWSA-N 0 0 166.249 1.874 50 30 in-vitro ADEARN CN(C)[C@H](C#N)c1ccccc1F 19934183 343064666 /nfs/dbraw/zinc/06/46/66/343064666.db2.gz YZUVBCSIKWSYBZ-SNVBAGLBSA-N 0 0 178.210 1.952 50 30 in-vitro ADEARN CN(C)c1ccnc(Cl)c1C#N 20028421 343065710 /nfs/dbraw/zinc/06/57/10/343065710.db2.gz CAMVNWAYWUPMTI-UHFFFAOYSA-N 0 0 181.626 1.673 50 30 ADEARN CCc1ccc([C@@H](N)C#N)cc1 19989172 343065896 /nfs/dbraw/zinc/06/58/96/343065896.db2.gz WYIGXKOCXUIPMW-JTQLQIEISA-N 0 0 160.220 1.772 50 30 in-vitro ADEARN C[C@H](O)c1ccc(C#N)cc1 20030825 343066200 /nfs/dbraw/zinc/06/62/00/343066200.db2.gz XGAVOODMMBMCKV-ZETCQYMHSA-N 0 0 147.177 1.612 50 30 in-vitro ADEARN Cc1cc(NC(=O)CC#N)ccc1F 20046192 343066347 /nfs/dbraw/zinc/06/63/47/343066347.db2.gz AVTHVNBWTIEDHB-UHFFFAOYSA-N 0 0 192.193 1.986 50 30 ADEARN Cc1ccccc1-n1ncc(C#N)c1N 20078725 343067342 /nfs/dbraw/zinc/06/73/42/343067342.db2.gz DASDHYYNSIACSW-UHFFFAOYSA-N 0 0 198.229 1.635 50 30 in-vitro ADEARN CC(C)n1nnc2cc(C#N)ccc21 20159619 343068022 /nfs/dbraw/zinc/06/80/22/343068022.db2.gz HDWQPSYFWYMOAQ-UHFFFAOYSA-N 0 0 186.218 1.884 50 30 in-vitro ADEARN CCCNC(C)(C)C#N 20177644 343068071 /nfs/dbraw/zinc/06/80/71/343068071.db2.gz GBHLFBASZRNXIE-UHFFFAOYSA-N 0 0 126.203 1.288 50 30 ADEARN CNC1(C#N)CCCC1 20177759 343068194 /nfs/dbraw/zinc/06/81/94/343068194.db2.gz KNIPASVZFLFVSD-UHFFFAOYSA-N 0 0 124.187 1.042 50 30 in-vitro ADEARN CCn1nnc2cc(C#N)ccc21 20159683 343068208 /nfs/dbraw/zinc/06/82/08/343068208.db2.gz QXYWGWKUYHTRJX-UHFFFAOYSA-N 0 0 172.191 1.323 50 30 in-vitro ADEARN Cc1nc2cc(C#N)ccc2[nH]1 20159588 343068260 /nfs/dbraw/zinc/06/82/60/343068260.db2.gz QPFHANMJUAOJKH-UHFFFAOYSA-N 0 0 157.176 1.743 50 30 in-vitro ADEARN CNC1(C#N)CCC(C)CC1 20177970 343068498 /nfs/dbraw/zinc/06/84/98/343068498.db2.gz XBYWYHKMZWCSGF-UHFFFAOYSA-N 0 0 152.241 1.678 50 30 in-vitro ADEARN CNC1(C#N)CCCCC1 20177876 343068706 /nfs/dbraw/zinc/06/87/06/343068706.db2.gz DSMAHJDZYJDGTD-UHFFFAOYSA-N 0 0 138.214 1.432 50 30 in-vitro ADEARN Cc1ccc(C(=O)CC#N)o1 20252680 343069952 /nfs/dbraw/zinc/06/99/52/343069952.db2.gz MZLDNLHMYMGVEF-UHFFFAOYSA-N 0 0 149.149 1.684 50 30 in-vitro ADEARN Cc1cc(C)nc(CC#N)n1 20282114 343070732 /nfs/dbraw/zinc/07/07/32/343070732.db2.gz UMRJHWSAOAFMEA-UHFFFAOYSA-N 0 0 147.181 1.160 50 30 in-vitro ADEARN Cc1cc(CC#N)nc(C)n1 20282242 343070758 /nfs/dbraw/zinc/07/07/58/343070758.db2.gz GDTGZRWFBQLUQM-UHFFFAOYSA-N 0 0 147.181 1.160 50 30 in-vitro ADEARN Cc1[nH+]c(/C=N/[O-])c2ccccn12 20282897 343070927 /nfs/dbraw/zinc/07/09/27/343070927.db2.gz KSZYIVQTUFQZEG-UXBLZVDNSA-N 0 0 175.191 1.451 50 30 in-vitro ADEARN CN(C)/C=N/c1ccccc1C#N 20287186 343071146 /nfs/dbraw/zinc/07/11/46/343071146.db2.gz DZVOLCHPUOIJJV-XYOKQWHBSA-N 0 0 173.219 1.780 50 30 in-vitro ADEARN Cc1ccc2oc(=O)c(C#N)cc2c1 20389811 343072759 /nfs/dbraw/zinc/07/27/59/343072759.db2.gz SVMDZCFBKFOYNP-UHFFFAOYSA-N 0 0 185.182 1.973 50 30 ADEARN CCCCC(=O)CC#N 20385310 343072780 /nfs/dbraw/zinc/07/27/80/343072780.db2.gz RIGUHSKPKSHQOK-UHFFFAOYSA-N 0 0 125.171 1.659 50 30 ADEARN CCC(CC)C(=O)CC#N 20385304 343072832 /nfs/dbraw/zinc/07/28/32/343072832.db2.gz GZELVNOQXIVSJK-UHFFFAOYSA-N 0 0 139.198 1.905 50 30 in-vitro ADEARN CC[C@H](C)C(=O)CC#N 20385331 343072915 /nfs/dbraw/zinc/07/29/15/343072915.db2.gz XWIHHAWAPXYFOX-LURJTMIESA-N 0 0 125.171 1.515 50 30 ADEARN C[C@H]1C[C@@H](C)n2ncc(C#N)c2N1 20744763 343074701 /nfs/dbraw/zinc/07/47/01/343074701.db2.gz KIAIOTGIWQVOAQ-NKWVEPMBSA-N 0 0 176.223 1.520 50 30 ADEARN C[C@H]1C[C@H](C)n2ncc(C#N)c2N1 20744765 343074751 /nfs/dbraw/zinc/07/47/51/343074751.db2.gz KIAIOTGIWQVOAQ-BQBZGAKWSA-N 0 0 176.223 1.520 50 30 ADEARN C[C@H]1C[C@@H](C)Nc2c(C#N)cnn21 20744764 343074804 /nfs/dbraw/zinc/07/48/04/343074804.db2.gz KIAIOTGIWQVOAQ-RQJHMYQMSA-N 0 0 176.223 1.520 50 30 ADEARN CC1CCC(=O)C1=O 21300156 343075166 /nfs/dbraw/zinc/07/51/66/343075166.db2.gz CFAKWWQIUFSQFU-UHFFFAOYSA-N 0 0 112.128 1.181 50 30 in-vitro,metabolite ADEARN CC1(C)C[C@H](C=O)CCO1 21952899 343075929 /nfs/dbraw/zinc/07/59/29/343075929.db2.gz LQCOXFCJGIILHS-SSDOTTSWSA-N 0 0 142.198 1.391 50 30 in-vitro ADEARN CC1(C)C[C@@H](C=O)CCO1 21952897 343076194 /nfs/dbraw/zinc/07/61/94/343076194.db2.gz LQCOXFCJGIILHS-ZETCQYMHSA-N 0 0 142.198 1.391 50 30 in-vitro ADEARN CCn1c(C)ccc(C#N)c1=O 21953272 343076353 /nfs/dbraw/zinc/07/63/53/343076353.db2.gz UMYUTRJIQOZBGJ-UHFFFAOYSA-N 0 0 162.192 1.048 50 30 in-vitro ADEARN Cc1cc(C#N)ncc1[N+](=O)[O-] 21981937 343076692 /nfs/dbraw/zinc/07/66/92/343076692.db2.gz BATZHWWYNGQYHC-UHFFFAOYSA-N 0 0 163.136 1.170 50 30 in-vitro ADEARN C=C(Cc1ccccc1)C(=O)OC 21991898 343077291 /nfs/dbraw/zinc/07/72/91/343077291.db2.gz DQQJYBYIABSMFM-UHFFFAOYSA-N 0 0 176.215 1.958 50 30 in-vitro ADEARN Cc1ccc(N)c2[nH]cc(C#N)c12 22006833 343077787 /nfs/dbraw/zinc/07/77/87/343077787.db2.gz SHVBJIBHAKCNMY-UHFFFAOYSA-N 0 0 171.203 1.930 50 30 ADEARN CN(C)/C=C1/CCCC1=O 22124049 343079162 /nfs/dbraw/zinc/07/91/62/343079162.db2.gz ZDMLTTPLWSNBND-SREVYHEPSA-N 0 0 139.198 1.185 50 30 ADEARN Cc1ccc([C@H](C#N)C=O)cc1 22126368 343079203 /nfs/dbraw/zinc/07/92/03/343079203.db2.gz JIAZTYNIDOHVSK-SNVBAGLBSA-N 0 0 159.188 1.801 50 30 ADEARN Cc1ccc([C@@H](C#N)C=O)cc1 22126371 343079236 /nfs/dbraw/zinc/07/92/36/343079236.db2.gz JIAZTYNIDOHVSK-JTQLQIEISA-N 0 0 159.188 1.801 50 30 ADEARN CN(C)/C=C1/CCCCC1=O 22124045 343079283 /nfs/dbraw/zinc/07/92/83/343079283.db2.gz UQRGFCOZZZCUDG-FPLPWBNLSA-N 0 0 153.225 1.575 50 30 ADEARN C[C@H]1CCC[C@](N)(C#N)C1 22167712 343079710 /nfs/dbraw/zinc/07/97/10/343079710.db2.gz OGRLZZHRGWIMSX-JGVFFNPUSA-N 0 0 138.214 1.418 50 30 in-vitro ADEARN CC(C)c1ccc(/C(N)=N/O)cc1 22144560 343079852 /nfs/dbraw/zinc/07/98/52/343079852.db2.gz RBAATUXPVYZRRR-UHFFFAOYSA-N 0 0 178.235 1.905 50 30 ADEARN C[C@](N)(C#N)CCc1ccccc1 22171115 343080107 /nfs/dbraw/zinc/08/01/07/343080107.db2.gz JMCYTAOQUAUQGB-LLVKDONJSA-N 0 0 174.247 1.860 50 30 in-vitro ADEARN CCc1cc(C#N)c(N)s1 22201890 343080895 /nfs/dbraw/zinc/08/08/95/343080895.db2.gz DEYFOBPFHOSFPH-UHFFFAOYSA-N 0 0 152.222 1.764 50 30 in-vitro ADEARN OCC#Cc1ccc(F)c(F)c1 22203363 343080908 /nfs/dbraw/zinc/08/09/08/343080908.db2.gz UMPGCDZHDRCRTA-UHFFFAOYSA-N 0 0 168.142 1.309 50 30 ADEARN OCC#Cc1ccc(F)cc1F 22203395 343080996 /nfs/dbraw/zinc/08/09/96/343080996.db2.gz ZGTMQVAFNNOFAI-UHFFFAOYSA-N 0 0 168.142 1.309 50 30 ADEARN CC(=O)c1ccc(C#CCO)cc1 22203378 343080999 /nfs/dbraw/zinc/08/09/99/343080999.db2.gz ZDWUXXJOKZULDC-UHFFFAOYSA-N 0 0 174.199 1.233 50 30 ADEARN COC[C@H]1O[C@@H]1C#Cc1ccccc1 22339616 343081129 /nfs/dbraw/zinc/08/11/29/343081129.db2.gz MNIABQFRGICIMG-VXGBXAGGSA-N 0 0 188.226 1.452 50 30 ADEARN COC[C@@H]1O[C@H]1C#Cc1ccccc1 22339621 343081233 /nfs/dbraw/zinc/08/12/33/343081233.db2.gz MNIABQFRGICIMG-RYUDHWBXSA-N 0 0 188.226 1.452 50 30 ADEARN COC[C@@H]1O[C@@H]1C#Cc1ccccc1 22339611 343081293 /nfs/dbraw/zinc/08/12/93/343081293.db2.gz MNIABQFRGICIMG-NEPJUHHUSA-N 0 0 188.226 1.452 50 30 ADEARN C[C@H]1CC(=O)[C@](C)(CCC#N)CN1C 22780650 343082324 /nfs/dbraw/zinc/08/23/24/343082324.db2.gz JLDXYVIMLUBETE-GXSJLCMTSA-N 0 0 194.278 1.590 50 30 ADEARN CC1=C(N)CC(C)(C)CC1=O 25624262 343086804 /nfs/dbraw/zinc/08/68/04/343086804.db2.gz YDWNQGXESAPARY-UHFFFAOYSA-N 0 0 153.225 1.608 50 30 ADEARN CCC(=O)/C(C)=C/OC 25695600 343086825 /nfs/dbraw/zinc/08/68/25/343086825.db2.gz AIFFWMXMBCHYFL-AATRIKPKSA-N 0 0 128.171 1.516 50 30 ADEARN C[C@H]1CCCC[C@@]1(C#N)NC(N)=O 25720918 343086883 /nfs/dbraw/zinc/08/68/83/343086883.db2.gz BYHYKRSIZARPQI-CBAPKCEASA-N 0 0 181.239 1.127 50 30 ADEARN Cc1c2c([nH]c(=O)c1C#N)CCC2 26439337 343087953 /nfs/dbraw/zinc/08/79/53/343087953.db2.gz REWNZVJWNBXHLS-UHFFFAOYSA-N 0 0 174.203 1.044 50 30 ADEARN CN1C(=O)[C@H](CC#N)c2ccccc21 26509797 343089362 /nfs/dbraw/zinc/08/93/62/343089362.db2.gz VOCZOCBRHGWRMI-SECBINFHSA-N 0 0 186.214 1.660 50 30 ADEARN CN(C)C(=O)Oc1ccc(C#N)cc1 26571138 343090378 /nfs/dbraw/zinc/09/03/78/343090378.db2.gz RVNOLYCJCKJRMO-UHFFFAOYSA-N 0 0 190.202 1.619 50 30 ADEARN Cc1ccc(/C=N/NCCC#N)cc1 28289459 343091588 /nfs/dbraw/zinc/09/15/88/343091588.db2.gz UUIGBHCGEOOCNQ-NTEUORMPSA-N 0 0 187.246 1.832 50 30 ADEARN Cc1cncc(C)c1C#N 30677803 343092806 /nfs/dbraw/zinc/09/28/06/343092806.db2.gz LXOPPFCWOVFQDR-UHFFFAOYSA-N 0 0 132.166 1.570 50 30 ADEARN Cc1nn(CC#N)c(C)c1C 29866043 343092864 /nfs/dbraw/zinc/09/28/64/343092864.db2.gz HVBKGGRSRZGILP-UHFFFAOYSA-N 0 0 149.197 1.332 50 30 in-vitro ADEARN CN(C)/C=C1\Cc2ccccc2C1=O 31343280 343093322 /nfs/dbraw/zinc/09/33/22/343093322.db2.gz PTVLHYNESKGNCV-CSKARUKUSA-N 0 0 187.242 1.871 50 30 ADEARN CN(C)/C=C/C(=O)c1ccc[nH]1 31776026 343094188 /nfs/dbraw/zinc/09/41/88/343094188.db2.gz ZUGJFOJTTVJNQE-FNORWQNLSA-N 0 0 164.208 1.273 50 30 ADEARN Cc1cc(C#N)nc(Cl)n1 32005731 343095356 /nfs/dbraw/zinc/09/53/56/343095356.db2.gz SDYFYBAYSDNFRP-UHFFFAOYSA-N 0 0 153.572 1.310 50 30 in-vitro ADEARN CCCC1CCC(=O)C1=O 32151838 343098723 /nfs/dbraw/zinc/09/87/23/343098723.db2.gz XAXYCXCTGDUBNW-UHFFFAOYSA-N 0 0 140.182 1.962 50 30 ADEARN CCC(=O)[C@@H](C)S 32167692 343099261 /nfs/dbraw/zinc/09/92/61/343099261.db2.gz TWOGJUHCCNLYPC-SCSAIBSYSA-N 0 0 118.201 1.284 50 30 endogenous,in-man ADEARN Cc1ccc(CC#N)nc1 32169148 343099274 /nfs/dbraw/zinc/09/92/74/343099274.db2.gz SFVRNNBFZQKRAQ-UHFFFAOYSA-N 0 0 132.166 1.456 50 30 in-vitro ADEARN N#CCc1cccc(CC#N)n1 32167429 343099338 /nfs/dbraw/zinc/09/93/38/343099338.db2.gz ZSLMXJLUZXSZAF-UHFFFAOYSA-N 0 0 157.176 1.214 50 30 ADEARN CCC(=O)[C@H](C)S 32167694 343099354 /nfs/dbraw/zinc/09/93/54/343099354.db2.gz TWOGJUHCCNLYPC-BYPYZUCNSA-N 0 0 118.201 1.284 50 30 endogenous,in-man ADEARN CC(C)(I)C#N 32214599 343100936 /nfs/dbraw/zinc/10/09/36/343100936.db2.gz DBESYUOJKJZGLV-UHFFFAOYSA-N 0 0 195.003 1.724 50 30 in-vitro ADEARN C=C(C)C(=O)C(C)C 32215910 343101271 /nfs/dbraw/zinc/10/12/71/343101271.db2.gz UOJLCZCVCRDIHL-UHFFFAOYSA-N 0 0 112.172 1.788 50 30 ADEARN CC1(c2ccc(C#N)cc2)OCCO1 32220057 343101333 /nfs/dbraw/zinc/10/13/33/343101333.db2.gz VFXLUFBKKPWZEM-UHFFFAOYSA-N 0 0 189.214 1.778 50 30 ADEARN C=C(CC1CC1)C(=O)OC 32302888 343102295 /nfs/dbraw/zinc/10/22/95/343102295.db2.gz VNQMVNNXQMHOKA-UHFFFAOYSA-N 0 0 140.182 1.516 50 30 in-vitro ADEARN Cc1cc(C#N)c(C)o1 32302473 343102408 /nfs/dbraw/zinc/10/24/08/343102408.db2.gz HNZSIJYEHRTXHF-UHFFFAOYSA-N 0 0 121.139 1.768 50 30 in-vitro ADEARN Cc1cc(C=O)c(C)n1CC#N 32627350 343102581 /nfs/dbraw/zinc/10/25/81/343102581.db2.gz DQYBGDNUCFYOCC-UHFFFAOYSA-N 0 0 162.192 1.441 50 30 in-vitro ADEARN Cc1c(F)cc(C#N)cc1[N+](=O)[O-] 32628456 343102702 /nfs/dbraw/zinc/10/27/02/343102702.db2.gz PJDMVVSHLAHHEG-UHFFFAOYSA-N 0 0 180.138 1.914 50 30 ADEARN Cc1cc(Cl)nc(N)c1C#N 32600748 343102722 /nfs/dbraw/zinc/10/27/22/343102722.db2.gz NWBGQBHPVHVALZ-UHFFFAOYSA-N 0 0 167.599 1.497 50 30 in-vitro ADEARN CCCC(=O)N[C@@](C)(C#N)C(C)C 32735963 343103058 /nfs/dbraw/zinc/10/30/58/343103058.db2.gz XYDVTVLUSZGMIX-JTQLQIEISA-N 0 0 182.267 1.841 50 30 ADEARN CCCC(=O)N[C@](C)(C#N)C(C)C 32735964 343103137 /nfs/dbraw/zinc/10/31/37/343103137.db2.gz XYDVTVLUSZGMIX-SNVBAGLBSA-N 0 0 182.267 1.841 50 30 ADEARN CC(C)n1cnnc1SCC#N 32669896 343103222 /nfs/dbraw/zinc/10/32/22/343103222.db2.gz XYIPXRQGAODPOG-UHFFFAOYSA-N 0 0 182.252 1.475 50 30 ADEARN CCC(=O)N[C@](C)(C#N)C(C)C 32735966 343103265 /nfs/dbraw/zinc/10/32/65/343103265.db2.gz DJFNBWVCYIRHKP-SECBINFHSA-N 0 0 168.240 1.451 50 30 ADEARN CNC(=O)Nc1ccc(C#N)cc1 32779371 343103485 /nfs/dbraw/zinc/10/34/85/343103485.db2.gz QTMRREOEHNTDLL-UHFFFAOYSA-N 0 0 175.191 1.310 50 30 ADEARN C#CCNC(=O)Nc1ccccc1 32759224 343103538 /nfs/dbraw/zinc/10/35/38/343103538.db2.gz LPMOFOYPMBQANL-UHFFFAOYSA-N 0 0 174.203 1.441 50 30 in-vitro ADEARN CC1(C)SCC[C@@H]1C=O 33369659 343104572 /nfs/dbraw/zinc/10/45/72/343104572.db2.gz MTBZAAPXOYEIAE-ZCFIWIBFSA-N 0 0 144.239 1.717 50 30 ADEARN CC1(C)SCC[C@H]1C=O 33369660 343104635 /nfs/dbraw/zinc/10/46/35/343104635.db2.gz MTBZAAPXOYEIAE-LURJTMIESA-N 0 0 144.239 1.717 50 30 ADEARN C[C@H](C#N)CC(=O)c1cccnc1 33426679 343104792 /nfs/dbraw/zinc/10/47/92/343104792.db2.gz RUYMBISHAPEKDL-QMMMGPOBSA-N 0 0 174.203 1.814 50 30 in-vitro ADEARN C=C[C@@H](C)C(=O)OCC 33505689 343105135 /nfs/dbraw/zinc/10/51/35/343105135.db2.gz WDCCXADRWCXXOR-ZCFIWIBFSA-N 0 0 128.171 1.372 50 30 ADEARN CCC(=O)/C=C/Cl 33956665 343108581 /nfs/dbraw/zinc/10/85/81/343108581.db2.gz CFMFGANUEMXVTA-ONEGZZNKSA-N 0 0 118.563 1.718 50 30 in-vitro ADEARN CCc1ccc(N)c(C#N)c1 34027327 343109027 /nfs/dbraw/zinc/10/90/27/343109027.db2.gz XMRIHDJOLPUODW-UHFFFAOYSA-N 0 0 146.193 1.703 50 30 in-vitro ADEARN CCc1ccc(C#N)[nH]1 34060336 343109345 /nfs/dbraw/zinc/10/93/45/343109345.db2.gz JJHPJKNNGFQBAL-UHFFFAOYSA-N 0 0 120.155 1.449 50 30 in-vitro ADEARN N#CCc1c(F)cccc1[N+](=O)[O-] 34099488 343110225 /nfs/dbraw/zinc/11/02/25/343110225.db2.gz KLWFTTRSKJXYMM-UHFFFAOYSA-N 0 0 180.138 1.800 50 30 in-vitro ADEARN CC(C)n1cccc1C#N 34100584 343110428 /nfs/dbraw/zinc/11/04/28/343110428.db2.gz KNUDXOAAJPLEGC-UHFFFAOYSA-N 0 0 134.182 1.941 50 30 in-vitro ADEARN CCn1cccc1C#N 34100583 343110603 /nfs/dbraw/zinc/11/06/03/343110603.db2.gz ZFGBIFTUNFGCQT-UHFFFAOYSA-N 0 0 120.155 1.380 50 30 in-vitro ADEARN COC(OC)c1ccc(C#N)cc1 34101689 343110697 /nfs/dbraw/zinc/11/06/97/343110697.db2.gz KAIKLOZUJNGBNP-UHFFFAOYSA-N 0 0 177.203 1.850 50 30 ADEARN C=C1C(=O)c2nsnc2C(=O)C1C 34116009 343111327 /nfs/dbraw/zinc/11/13/27/343111327.db2.gz CHXOSVXAJRBDQK-UHFFFAOYSA-N 0 0 194.215 1.254 50 30 ADEARN Cc1cc(N)nc(Cl)c1C#N 34156550 343111929 /nfs/dbraw/zinc/11/19/29/343111929.db2.gz ODMRBRUDPUNEHF-UHFFFAOYSA-N 0 0 167.599 1.497 50 30 in-vitro ADEARN CCO/C=C(\C)C(C)=O 34161678 343111954 /nfs/dbraw/zinc/11/19/54/343111954.db2.gz XNBNIIPYZIRDQF-AATRIKPKSA-N 0 0 128.171 1.516 50 30 ADEARN Cc1cccc(CC#N)c1[N+](=O)[O-] 34153651 343112068 /nfs/dbraw/zinc/11/20/68/343112068.db2.gz QRUQKLCGZUEVHE-UHFFFAOYSA-N 0 0 176.175 1.969 50 30 in-vitro ADEARN CC(C)(C)[C@@H]1C[C@@H]1C=O 34253042 343114482 /nfs/dbraw/zinc/11/44/82/343114482.db2.gz RGFYOHJJQNWMNP-RNFRBKRXSA-N 0 0 126.199 1.868 50 30 ADEARN CC1(C)C[C@@H]1C=O 34253040 343114492 /nfs/dbraw/zinc/11/44/92/343114492.db2.gz PQTDYOQEPYGGHF-RXMQYKEDSA-N 0 0 98.145 1.231 50 30 ADEARN CC(C)(C)[C@@H]1C[C@H]1C=O 34253044 343114507 /nfs/dbraw/zinc/11/45/07/343114507.db2.gz RGFYOHJJQNWMNP-NKWVEPMBSA-N 0 0 126.199 1.868 50 30 ADEARN CC(C)(C)[C@H]1C[C@@H]1C=O 34253043 343114623 /nfs/dbraw/zinc/11/46/23/343114623.db2.gz RGFYOHJJQNWMNP-RQJHMYQMSA-N 0 0 126.199 1.868 50 30 ADEARN N#Cc1cccc2c1CC[C@H]2O 34307959 343116312 /nfs/dbraw/zinc/11/63/12/343116312.db2.gz MEFZMTYUOQFQHF-SNVBAGLBSA-N 0 0 159.188 1.538 50 30 ADEARN Cc1cc(C#N)cc([N+](=O)[O-])c1 34319921 343116341 /nfs/dbraw/zinc/11/63/41/343116341.db2.gz WEWBXIHWZDLYSN-UHFFFAOYSA-N 0 0 162.148 1.775 50 30 in-vitro ADEARN N#Cc1cccc2c1CC[C@@H]2O 34307960 343116366 /nfs/dbraw/zinc/11/63/66/343116366.db2.gz MEFZMTYUOQFQHF-JTQLQIEISA-N 0 0 159.188 1.538 50 30 ADEARN C[C@H]1CCC(O)=C(C=O)C1 34330389 343116612 /nfs/dbraw/zinc/11/66/12/343116612.db2.gz ITPAXHMRAZLLJP-BQBZGAKWSA-N 0 0 140.182 1.191 50 30 ADEARN COC(=O)c1cc(C)ccc1C#N 34376697 343117789 /nfs/dbraw/zinc/11/77/89/343117789.db2.gz FLTPXVBMNRMBQN-UHFFFAOYSA-N 0 0 175.187 1.653 50 30 ADEARN CCc1cnccc1C#N 34385849 343117871 /nfs/dbraw/zinc/11/78/71/343117871.db2.gz DTRNETTYKHGFAG-UHFFFAOYSA-N 0 0 132.166 1.516 50 30 ADEARN C/N=C/c1cn(-c2ccccc2)nn1 34402250 343118111 /nfs/dbraw/zinc/11/81/11/343118111.db2.gz WPOSYULCQYLJNT-YRNVUSSQSA-N 0 0 186.218 1.316 50 30 ADEARN C#CCOC(=O)OC(C)(C)C 34408131 343118140 /nfs/dbraw/zinc/11/81/40/343118140.db2.gz NUQPZBNXRLDURO-UHFFFAOYSA-N 0 0 156.181 1.571 50 30 ADEARN N#CCc1cccc2c1OCO2 34411472 343118533 /nfs/dbraw/zinc/11/85/33/343118533.db2.gz RHDZEZZQGNVCJS-UHFFFAOYSA-N 0 0 161.160 1.481 50 30 ADEARN CN(CC#N)C(=O)c1ccccc1 34410152 343118562 /nfs/dbraw/zinc/11/85/62/343118562.db2.gz GDBYUGHUQFIWPI-UHFFFAOYSA-N 0 0 174.203 1.282 50 30 in-vitro ADEARN C[C@H]1CCC[C@H]1C#N 34414101 343118929 /nfs/dbraw/zinc/11/89/29/343118929.db2.gz ZJIHBZDKEFKVBZ-BQBZGAKWSA-N 0 0 109.172 1.946 50 30 ADEARN CCCCN(C)C(=O)CS 34551958 343121868 /nfs/dbraw/zinc/12/18/68/343121868.db2.gz RPOMONBTNYBHHR-UHFFFAOYSA-N 0 0 161.270 1.175 50 30 in-vitro ADEARN C[C@H]1CCC(O)=C(C=O)C1 34580528 343122368 /nfs/dbraw/zinc/12/23/68/343122368.db2.gz ITPAXHMRAZLLJP-NKWVEPMBSA-N 0 0 140.182 1.191 50 30 ADEARN Cc1cc(CC#N)on1 34582254 343122550 /nfs/dbraw/zinc/12/25/50/343122550.db2.gz PLWQNSRWYPPKMY-UHFFFAOYSA-N 0 0 122.127 1.049 50 30 in-vitro ADEARN C[C@]12CC=CC[C@H]1O2 34592327 343122792 /nfs/dbraw/zinc/12/27/92/343122792.db2.gz ZZGMKTTUPBYCBO-RQJHMYQMSA-N 0 0 110.156 1.494 50 30 ADEARN CC1(C=O)CCCC1 34598840 343123118 /nfs/dbraw/zinc/12/31/18/343123118.db2.gz 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/nfs/dbraw/zinc/12/61/26/343126126.db2.gz ULNIHHSWBRVGMV-MRVPVSSYSA-N 0 0 164.208 1.714 50 30 ADEARN Cc1nn(CC=O)c(C)c1C 34926084 343126128 /nfs/dbraw/zinc/12/61/28/343126128.db2.gz VYDRVWSQHZOUDK-UHFFFAOYSA-N 0 0 152.197 1.007 50 30 ADEARN Cc1ccc([C@H](C#N)N(C)C)o1 34929004 343126140 /nfs/dbraw/zinc/12/61/40/343126140.db2.gz ULNIHHSWBRVGMV-QMMMGPOBSA-N 0 0 164.208 1.714 50 30 ADEARN Cc1nc(-c2ccc(C#N)cc2)n[nH]1 34978994 343126954 /nfs/dbraw/zinc/12/69/54/343126954.db2.gz AIJXTZSYPLDYIB-UHFFFAOYSA-N 0 0 184.202 1.652 50 30 in-vitro ADEARN C[C@H]1CN=C(Nc2cccnc2)S1 35294262 343131665 /nfs/dbraw/zinc/13/16/65/343131665.db2.gz QAZJMVYSMAMQDG-ZETCQYMHSA-N 0 0 193.275 1.794 50 30 in-vitro ADEARN C[C@H](CC#N)NC(=O)OC(C)(C)C 35322833 343132182 /nfs/dbraw/zinc/13/21/82/343132182.db2.gz DIUMTAGYVCAZRM-SSDOTTSWSA-N 0 0 184.239 1.813 50 30 in-vitro ADEARN Cc1cc(C#N)cnc1C#N 35569755 343133229 /nfs/dbraw/zinc/13/32/29/343133229.db2.gz IWIKEIYKYDTEHP-UHFFFAOYSA-N 0 0 143.149 1.133 50 30 in-vitro ADEARN Cc1cnc2c(cnn2CCC#N)c1 35655624 343136308 /nfs/dbraw/zinc/13/63/08/343136308.db2.gz JXCZAASFIFPDMO-UHFFFAOYSA-N 0 0 186.218 1.653 50 30 ADEARN Cc1cc(CC#N)no1 36108798 343140194 /nfs/dbraw/zinc/14/01/94/343140194.db2.gz FMCBKOOPDBRCGZ-UHFFFAOYSA-N 0 0 122.127 1.049 50 30 in-vitro ADEARN Cc1cccn2cc(CC#N)nc12 36221901 343141682 /nfs/dbraw/zinc/14/16/82/343141682.db2.gz AESZJTBUJATZNR-UHFFFAOYSA-N 0 0 171.203 1.709 50 30 in-vitro ADEARN Cc1cnc2ccc(C#N)cn12 36291653 343143418 /nfs/dbraw/zinc/14/34/18/343143418.db2.gz RUYONWCMYWIAIZ-UHFFFAOYSA-N 0 0 157.176 1.514 50 30 in-vitro ADEARN CCC(=O)[C@H](C)C#N 36379437 343144619 /nfs/dbraw/zinc/14/46/19/343144619.db2.gz DKQNLQUJEQFXBR-RXMQYKEDSA-N 0 0 111.144 1.125 50 30 ADEARN Cc1nn(C)c2ncc(C#N)cc12 36379871 343144723 /nfs/dbraw/zinc/14/47/23/343144723.db2.gz DQTZQQJPTSRPFX-UHFFFAOYSA-N 0 0 172.191 1.148 50 30 in-vitro ADEARN Cc1ccc(CC(=O)NO)cc1 36382877 343144967 /nfs/dbraw/zinc/14/49/67/343144967.db2.gz QTKHIUNOPRTAMQ-UHFFFAOYSA-N 0 0 165.192 1.043 50 30 in-vitro ADEARN C=C[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1C=C 36404533 343145001 /nfs/dbraw/zinc/14/50/01/343145001.db2.gz AUSCOWHRXXYTPI-YIZRAAEISA-N 0 0 184.235 1.239 50 30 ADEARN C#CCCC[C@@H](C)O 36436718 343145251 /nfs/dbraw/zinc/14/52/51/343145251.db2.gz UUVYQHRAOICJTA-SSDOTTSWSA-N 0 0 112.172 1.171 50 30 in-vitro ADEARN CC1(C)CCC=CC1=O 36436734 343145280 /nfs/dbraw/zinc/14/52/80/343145280.db2.gz KEYIROCHSRBPLS-UHFFFAOYSA-N 0 0 124.183 1.932 50 30 ADEARN C#CCOc1ccccc1OCC#C 36438304 343145518 /nfs/dbraw/zinc/14/55/18/343145518.db2.gz DHJKMOLQDOVRQP-UHFFFAOYSA-N 0 0 186.210 1.711 50 30 ADEARN CCC(C)(C)C(=O)CC#N 36437565 343145592 /nfs/dbraw/zinc/14/55/92/343145592.db2.gz FCKUFAMJTSMJSW-UHFFFAOYSA-N 0 0 139.198 1.905 50 30 in-vitro ADEARN C=C[C@@H](O)[C@@H]1OC(C)(C)O[C@@H]1C=C 36448315 343145728 /nfs/dbraw/zinc/14/57/28/343145728.db2.gz AUSCOWHRXXYTPI-HLTSFMKQSA-N 0 0 184.235 1.239 50 30 ADEARN CC1(C)CC[C@@H](C#N)C1=O 36455707 343145892 /nfs/dbraw/zinc/14/58/92/343145892.db2.gz 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/nfs/dbraw/zinc/15/49/61/343154961.db2.gz LKDLFENREDXOBV-SSDOTTSWSA-N 0 0 160.176 1.424 50 30 in-vitro ADEARN C[C@H](C#N)C(=O)C1CC1 36931589 343155250 /nfs/dbraw/zinc/15/52/50/343155250.db2.gz DVMXCJPNJWRQDC-RXMQYKEDSA-N 0 0 123.155 1.125 50 30 in-vitro ADEARN Cc1nc(-c2cccc(C#N)c2)n[nH]1 36960789 343156372 /nfs/dbraw/zinc/15/63/72/343156372.db2.gz UVWHAYCHLAHEOI-UHFFFAOYSA-N 0 0 184.202 1.652 50 30 in-vitro ADEARN C[C@H](O)c1cccc(C#N)c1 37180257 343161973 /nfs/dbraw/zinc/16/19/73/343161973.db2.gz ZGFGALOARUPOBS-ZETCQYMHSA-N 0 0 147.177 1.612 50 30 in-vitro ADEARN CC(C)[C@@H](C)C#N 37245483 343163787 /nfs/dbraw/zinc/16/37/87/343163787.db2.gz ZMRCOHMOBLASFC-LURJTMIESA-N 0 0 97.161 1.802 50 30 ADEARN C[C@](N)(C#N)C1CCCCC1 37366997 343166370 /nfs/dbraw/zinc/16/63/70/343166370.db2.gz SIJSEFVGBWJZDO-VIFPVBQESA-N 0 0 152.241 1.808 50 30 in-vitro ADEARN Cc1cccc(C#CCO)c1 37470401 343170047 /nfs/dbraw/zinc/17/00/47/343170047.db2.gz RFIKWNCBYZLXAV-UHFFFAOYSA-N 0 0 146.189 1.339 50 30 ADEARN 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/nfs/dbraw/zinc/25/22/19/343252219.db2.gz HAKGMNDLRXMAOH-ZETCQYMHSA-N 0 0 188.230 1.371 50 30 in-vitro ADEARN C[C@H]1CCCc2cc(C#N)c(=O)[nH]c21 43404481 343252279 /nfs/dbraw/zinc/25/22/79/343252279.db2.gz ZCFQZMQMWHPBQK-ZETCQYMHSA-N 0 0 188.230 1.686 50 30 in-vitro ADEARN C[C@H](C#N)Oc1ccccc1N 43513220 343252768 /nfs/dbraw/zinc/25/27/68/343252768.db2.gz LHBLGQAYNDKKOS-SSDOTTSWSA-N 0 0 162.192 1.560 50 30 in-vitro ADEARN C[C@H](C#N)Oc1cc(F)ccc1N 43513228 343252839 /nfs/dbraw/zinc/25/28/39/343252839.db2.gz FTXDAUIVIDZGDR-ZCFIWIBFSA-N 0 0 180.182 1.699 50 30 in-vitro ADEARN Cc1cc(CC=O)ccc1F 43502280 343252896 /nfs/dbraw/zinc/25/28/96/343252896.db2.gz WIDGVYPOOMTWFB-UHFFFAOYSA-N 0 0 152.168 1.876 50 30 ADEARN C[C@H](C#N)OCC(F)(F)F 43522500 343254413 /nfs/dbraw/zinc/25/44/13/343254413.db2.gz LGOMXOJDMYRJJI-SCSAIBSYSA-N 0 0 153.103 1.477 50 30 in-vitro ADEARN CC[C@H]1CCC(O)=C(C=O)C1 43651521 343258054 /nfs/dbraw/zinc/25/80/54/343258054.db2.gz DOSYFRHGYMTOKX-YUMQZZPRSA-N 0 0 154.209 1.581 50 30 ADEARN CCC[C@@H]1CCC(O)=C(C=O)C1 43651617 343258113 /nfs/dbraw/zinc/25/81/13/343258113.db2.gz AVRHHWKLNFCJBG-BDAKNGLRSA-N 0 0 168.236 1.971 50 30 ADEARN CCC[C@H]1CCC(O)=C(C=O)C1 43651622 343258129 /nfs/dbraw/zinc/25/81/29/343258129.db2.gz AVRHHWKLNFCJBG-DTWKUNHWSA-N 0 0 168.236 1.971 50 30 ADEARN CC[C@H]1CCC(O)=C(C=O)C1 43651525 343258157 /nfs/dbraw/zinc/25/81/57/343258157.db2.gz DOSYFRHGYMTOKX-JGVFFNPUSA-N 0 0 154.209 1.581 50 30 ADEARN CC[C@@H]1CCC(O)=C(C=O)C1 43651523 343258166 /nfs/dbraw/zinc/25/81/66/343258166.db2.gz DOSYFRHGYMTOKX-HTQZYQBOSA-N 0 0 154.209 1.581 50 30 ADEARN CC[C@@H]1CCC(O)=C(C=O)C1 43651520 343258194 /nfs/dbraw/zinc/25/81/94/343258194.db2.gz DOSYFRHGYMTOKX-SFYZADRCSA-N 0 0 154.209 1.581 50 30 ADEARN CCC[C@H]1CCC(O)=C(C=O)C1 43651619 343258209 /nfs/dbraw/zinc/25/82/09/343258209.db2.gz AVRHHWKLNFCJBG-IUCAKERBSA-N 0 0 168.236 1.971 50 30 ADEARN C=C[C@]1(O)CCC[C@H]2[C@H]1C(=C)[C@@H]2OC 43763738 343259157 /nfs/dbraw/zinc/25/91/57/343259157.db2.gz SYDYKPYGIQLGKO-USZNOCQGSA-N 0 0 194.274 1.905 50 30 ADEARN CC[C@@H]1/C(=N/N)CC[C@@H]1C 43762286 343259389 /nfs/dbraw/zinc/25/93/89/343259389.db2.gz DBMDHJSIHZPDHX-LZRURBHXSA-N 0 0 140.230 1.757 50 30 ADEARN CN(CC#N)c1ccc([N+](=O)[O-])cc1 43794157 343259446 /nfs/dbraw/zinc/25/94/46/343259446.db2.gz DJOYTAUERRJRAT-UHFFFAOYSA-N 0 0 191.190 1.555 50 30 in-vitro ADEARN CCCC/N=C\c1cc[n+]([O-])cc1 43761431 343259460 /nfs/dbraw/zinc/25/94/60/343259460.db2.gz WQJKCBWVFIWXCB-LUAWRHEFSA-N 0 0 178.235 1.539 50 30 ADEARN C[C@H](C#N)O[C@@H]1CCCCO1 44126248 343260905 /nfs/dbraw/zinc/26/09/05/343260905.db2.gz DZRCMYKHYHXEAJ-HTQZYQBOSA-N 0 0 155.197 1.442 50 30 ADEARN CN1[C@](C)(C#N)CC[C@@]1(C)C#N 44154517 343261235 /nfs/dbraw/zinc/26/12/35/343261235.db2.gz MYAVRFFCQUOBPG-IUCAKERBSA-N 0 0 163.224 1.277 50 30 ADEARN CN1[C@](C)(C#N)CC[C@]1(C)C#N 44154514 343261282 /nfs/dbraw/zinc/26/12/82/343261282.db2.gz MYAVRFFCQUOBPG-DTORHVGOSA-N 0 0 163.224 1.277 50 30 ADEARN N#CCc1ccc(C#N)c(C#N)c1 44369215 343263908 /nfs/dbraw/zinc/26/39/08/343263908.db2.gz DNTJEZLMBRPHMI-UHFFFAOYSA-N 0 0 167.171 1.496 50 30 ADEARN Cc1ncccc1CC#N 44368483 343263953 /nfs/dbraw/zinc/26/39/53/343263953.db2.gz NNGVSUGWTHGNTM-UHFFFAOYSA-N 0 0 132.166 1.456 50 30 in-vitro ADEARN Cc1cccc2c(C#N)n[nH]c12 44563510 343267546 /nfs/dbraw/zinc/26/75/46/343267546.db2.gz NSVPZOOFKLCZAI-UHFFFAOYSA-N 0 0 157.176 1.743 50 30 in-vitro ADEARN CC[C@H](C)C#CC(=O)OC 44559766 343267690 /nfs/dbraw/zinc/26/76/90/343267690.db2.gz QGJBPDARCSCDGO-ZETCQYMHSA-N 0 0 140.182 1.209 50 30 ADEARN Cc1c(C#N)cnc2[nH]ccc12 44713364 343269042 /nfs/dbraw/zinc/26/90/42/343269042.db2.gz CXRXDLPWYIZEQC-UHFFFAOYSA-N 0 0 157.176 1.743 50 30 ADEARN Cc1cc(Cl)cc(C#N)n1 44790243 343269052 /nfs/dbraw/zinc/26/90/52/343269052.db2.gz VLNYLEMSSXHBPF-UHFFFAOYSA-N 0 0 152.584 1.915 50 30 ADEARN N#CCOC1CCC1 50520439 343283519 /nfs/dbraw/zinc/28/35/19/343283519.db2.gz SFQMVOPDHWXMNY-UHFFFAOYSA-N 0 0 111.144 1.079 50 30 ADEARN CC(C)OCC[C@@](C)(N)C#N 45208279 343271699 /nfs/dbraw/zinc/27/16/99/343271699.db2.gz MIGNBGGQKTZFOY-MRVPVSSYSA-N 0 0 156.229 1.042 50 30 ADEARN CC[C@@H]1C[C@@H](C=O)CCO1 45793397 343271891 /nfs/dbraw/zinc/27/18/91/343271891.db2.gz DQXINEAFJDSPDD-JGVFFNPUSA-N 0 0 142.198 1.391 50 30 ADEARN CC[C@H]1C[C@@H](C=O)CCO1 45793400 343271924 /nfs/dbraw/zinc/27/19/24/343271924.db2.gz DQXINEAFJDSPDD-YUMQZZPRSA-N 0 0 142.198 1.391 50 30 ADEARN CC1=C(N)C(=O)c2ccccc2C1=O 45288582 343271976 /nfs/dbraw/zinc/27/19/76/343271976.db2.gz MRYHMFJDZYADEB-UHFFFAOYSA-N 0 0 187.198 1.298 50 30 ADEARN Cc1ccc(Cl)nc1C#N 45329558 343271980 /nfs/dbraw/zinc/27/19/80/343271980.db2.gz GRLXSZKHRDKVTE-UHFFFAOYSA-N 0 0 152.584 1.915 50 30 in-vitro ADEARN CC[C@H]1C[C@H](C=O)CCO1 45793394 343272140 /nfs/dbraw/zinc/27/21/40/343272140.db2.gz DQXINEAFJDSPDD-SFYZADRCSA-N 0 0 142.198 1.391 50 30 ADEARN Cc1cc(C#N)c(C)[nH]1 45802979 343272354 /nfs/dbraw/zinc/27/23/54/343272354.db2.gz BZSMKTGDBPDVAR-UHFFFAOYSA-N 0 0 120.155 1.503 50 30 in-vitro ADEARN CC(C)c1noc(CC#N)n1 45893653 343272960 /nfs/dbraw/zinc/27/29/60/343272960.db2.gz JKJZMCOXMVPFPP-UHFFFAOYSA-N 0 0 151.169 1.259 50 30 ADEARN C[C@H](C#N)Oc1ccc(C=O)cc1 47873869 343273429 /nfs/dbraw/zinc/27/34/29/343273429.db2.gz QNECGSPKRWDDLX-MRVPVSSYSA-N 0 0 175.187 1.790 50 30 in-vitro ADEARN CCC(=O)NC1(C#N)CCCC1 48322316 343273903 /nfs/dbraw/zinc/27/39/03/343273903.db2.gz MTGNGSDETJUNOA-UHFFFAOYSA-N 0 0 166.224 1.349 50 30 ADEARN Cc1cc(N)nc(SCCC#N)n1 48303555 343274095 /nfs/dbraw/zinc/27/40/95/343274095.db2.gz BDERDSWIDJTRBE-UHFFFAOYSA-N 0 0 194.263 1.373 50 30 ADEARN CN(CC#N)c1ccc(F)cc1 48336627 343274182 /nfs/dbraw/zinc/27/41/82/343274182.db2.gz OZQOIAWXCGMYQZ-UHFFFAOYSA-N 0 0 164.183 1.785 50 30 ADEARN Cc1nccn1CCS 49330503 343275158 /nfs/dbraw/zinc/27/51/58/343275158.db2.gz XSKYJIWLQMTYIP-UHFFFAOYSA-N 0 0 142.227 1.121 50 30 ADEARN CCc1cc(CC#N)on1 49585003 343276097 /nfs/dbraw/zinc/27/60/97/343276097.db2.gz HXMJXSKSYWWOFP-UHFFFAOYSA-N 0 0 136.154 1.303 50 30 in-vitro ADEARN CCC(C#N)(CC)C(=O)OC 49715740 343276555 /nfs/dbraw/zinc/27/65/55/343276555.db2.gz TUBVFZQQDWUXFI-UHFFFAOYSA-N 0 0 155.197 1.489 50 30 in-vitro ADEARN C[C@H](CC#N)NC(=O)c1cccnc1 50336430 343281862 /nfs/dbraw/zinc/28/18/62/343281862.db2.gz BJKGUSVBKGEFDZ-MRVPVSSYSA-N 0 0 189.218 1.114 50 30 ADEARN CC[C@H](C)C/C(N)=N\O 50424444 343282548 /nfs/dbraw/zinc/28/25/48/343282548.db2.gz YSMYOPBWVYWHMP-YFKPBYRVSA-N 0 0 130.191 1.169 50 30 ADEARN C[C@H]1CCc2nc(N)c(C#N)cc2C1 50871236 343286671 /nfs/dbraw/zinc/28/66/71/343286671.db2.gz HWNZTODJRKBPAO-ZETCQYMHSA-N 0 0 187.246 1.660 50 30 ADEARN C[C@H](C#N)CNC(=O)c1ccccc1 54157192 343318594 /nfs/dbraw/zinc/31/85/94/343318594.db2.gz AWGRQXJTSPUZDZ-SECBINFHSA-N 0 0 188.230 1.576 50 30 in-vitro ADEARN Cc1cc(N)nn1-c1cccc(C#N)c1 54404747 343323457 /nfs/dbraw/zinc/32/34/57/343323457.db2.gz NKXKRLLDQYLLNO-UHFFFAOYSA-N 0 0 198.229 1.635 50 30 ADEARN C[C@H]1CCC[C@]2(CO2)C1 55027010 343332928 /nfs/dbraw/zinc/33/29/28/343332928.db2.gz WMHAWNWXMPALBK-JGVFFNPUSA-N 0 0 126.199 1.966 50 30 ADEARN C[C@@H]1CCC[C@@]2(CO2)C1 55027012 343333028 /nfs/dbraw/zinc/33/30/28/343333028.db2.gz WMHAWNWXMPALBK-SFYZADRCSA-N 0 0 126.199 1.966 50 30 ADEARN CC1=CC(=O)C2(CCCCC2)NC1 55095349 343333799 /nfs/dbraw/zinc/33/37/99/343333799.db2.gz UTZOPMJCRUYPCR-UHFFFAOYSA-N 0 0 179.263 1.808 50 30 ADEARN Cc1ccc(-n2nnc(C#N)c2C)cc1 57352133 343337244 /nfs/dbraw/zinc/33/72/44/343337244.db2.gz XROCNUAJLKSCRH-UHFFFAOYSA-N 0 0 198.229 1.756 50 30 ADEARN CN(C)C(=O)c1cccc(CC#N)c1 58242678 343339133 /nfs/dbraw/zinc/33/91/33/343339133.db2.gz OGZHHNQWMSOMMN-UHFFFAOYSA-N 0 0 188.230 1.454 50 30 ADEARN CC1(C=O)CCC1 59144219 343342064 /nfs/dbraw/zinc/34/20/64/343342064.db2.gz NCJXPECBGWEDFS-UHFFFAOYSA-N 0 0 98.145 1.376 50 30 ADEARN CCn1cc(C=O)cc1C#N 59270622 343343616 /nfs/dbraw/zinc/34/36/16/343343616.db2.gz NCJZTGAMMGYNHT-UHFFFAOYSA-N 0 0 148.165 1.192 50 30 in-vitro ADEARN N#Cc1cc(N)nc(Cl)c1 59841093 343348043 /nfs/dbraw/zinc/34/80/43/343348043.db2.gz VHIXEMVONDUEDP-UHFFFAOYSA-N 0 0 153.572 1.189 50 30 ADEARN C=C(C)C 59940055 343349364 /nfs/dbraw/zinc/34/93/64/343349364.db2.gz VQTUBCCKSQIDNK-UHFFFAOYSA-N 0 0 56.108 1.582 50 30 in-vitro ADEARN COC(=O)c1cc(CC#N)ccc1C 60266876 343352866 /nfs/dbraw/zinc/35/28/66/343352866.db2.gz NVTTZMVXNSLBRV-UHFFFAOYSA-N 0 0 189.214 1.848 50 30 in-vitro ADEARN Cc1cc(/C=N/O)ccc1F 61940236 343368190 /nfs/dbraw/zinc/36/81/90/343368190.db2.gz LNCVAJPROYZHPO-BJMVGYQFSA-N 0 0 153.156 1.942 50 30 ADEARN CC(C)c1nnc(SCC#N)[nH]1 62580725 343376947 /nfs/dbraw/zinc/37/69/47/343376947.db2.gz FXOKIVJHIAHWOT-UHFFFAOYSA-N 0 0 182.252 1.544 50 30 ADEARN N#CCc1ccc([N+](=O)[O-])nc1 63046424 343397850 /nfs/dbraw/zinc/39/78/50/343397850.db2.gz OBYRLCRDBFCKHJ-UHFFFAOYSA-N 0 0 163.136 1.056 50 30 ADEARN Cc1cc(C(=O)NO)ccc1F 63056847 343399035 /nfs/dbraw/zinc/39/90/35/343399035.db2.gz DPJSJAVUKQTLMY-UHFFFAOYSA-N 0 0 169.155 1.253 50 30 ADEARN Cc1cc(C(=O)NCC#N)ccc1F 63056420 343399043 /nfs/dbraw/zinc/39/90/43/343399043.db2.gz XVUPVFMYJWKTQQ-UHFFFAOYSA-N 0 0 192.193 1.388 50 30 ADEARN N#Cc1ncn(Cc2cccs2)n1 63068062 343400155 /nfs/dbraw/zinc/40/01/55/343400155.db2.gz RCWREEUROMYHET-UHFFFAOYSA-N 0 0 190.231 1.260 50 30 ADEARN CN(C)/C=C/C(=O)C(C)(C)C 63110876 343403002 /nfs/dbraw/zinc/40/30/02/343403002.db2.gz AOJPVISQKIUQMZ-VOTSOKGWSA-N 0 0 155.241 1.677 50 30 in-vitro ADEARN C[C@](O)(C#CC1CC1)C1CC1 64038139 343407045 /nfs/dbraw/zinc/40/70/45/343407045.db2.gz TXXXQUKLWDPHIT-JTQLQIEISA-N 0 0 150.221 1.561 50 30 ADEARN CC(C)n1cnnc1SCCC#N 65625753 343408305 /nfs/dbraw/zinc/40/83/05/343408305.db2.gz LHWZQJQZKYFGKG-UHFFFAOYSA-N 0 0 196.279 1.865 50 30 ADEARN CN(C)C1=CC(=O)C2=CC=CC21 66103253 343408881 /nfs/dbraw/zinc/40/88/81/343408881.db2.gz YVUGMOUACPMBME-UHFFFAOYSA-N 0 0 161.204 1.271 50 30 ADEARN Cc1ncnc(C#N)c1Br 66054978 343408907 /nfs/dbraw/zinc/40/89/07/343408907.db2.gz IHVQXLDXNIMTEY-UHFFFAOYSA-N 0 0 198.023 1.419 50 30 ADEARN CCC(C#N)(CC)CO 66324430 343409796 /nfs/dbraw/zinc/40/97/96/343409796.db2.gz XEMQORBDHXNOHM-UHFFFAOYSA-N 0 0 127.187 1.309 50 30 ADEARN Cc1cc(Cl)cnc1C#N 66322855 343409798 /nfs/dbraw/zinc/40/97/98/343409798.db2.gz WUVNWFZJNYBPIJ-UHFFFAOYSA-N 0 0 152.584 1.915 50 30 ADEARN Cc1ccc(F)c(C#N)n1 66322826 343409818 /nfs/dbraw/zinc/40/98/18/343409818.db2.gz ZONNTEGSIZOHGM-UHFFFAOYSA-N 0 0 136.129 1.401 50 30 in-vitro ADEARN CN(C)C=[NH+][N-]c1ccnc(Cl)n1 66324423 343409831 /nfs/dbraw/zinc/40/98/31/343409831.db2.gz MZXKESQOAAYSSF-BJMVGYQFSA-N 0 0 199.645 1.047 50 30 ADEARN CN(C)/C=C/C(=O)/C=C/c1ccco1 66324825 343409943 /nfs/dbraw/zinc/40/99/43/343409943.db2.gz STTKYJIVUBORTF-BSWSSELBSA-N 0 0 191.230 1.937 50 30 ADEARN CCc1cc(C#N)ccc1CO 66325907 343410000 /nfs/dbraw/zinc/41/00/00/343410000.db2.gz WSNJZBSPUZABSU-UHFFFAOYSA-N 0 0 161.204 1.613 50 30 in-vitro ADEARN CCCC(=O)OC1=C(C)O[C@H](C)C1=O 66345682 343410290 /nfs/dbraw/zinc/41/02/90/343410290.db2.gz JOLGAERKCZYHLF-ZCFIWIBFSA-N 0 0 198.218 1.549 50 30 in-vitro ADEARN CC(C)n1ccc(CC#N)n1 68589980 343412206 /nfs/dbraw/zinc/41/22/06/343412206.db2.gz RZPUZBJXKADSBX-UHFFFAOYSA-N 0 0 149.197 1.530 50 30 in-vitro ADEARN N#Cc1cccc(-c2n[nH]cc2C=O)c1 69637387 343429890 /nfs/dbraw/zinc/42/98/90/343429890.db2.gz VHYPPVUIHSBMOG-UHFFFAOYSA-N 0 0 197.197 1.761 50 30 ADEARN Cc1cn(-c2ccc(C#N)cn2)nc1N 69760412 343439524 /nfs/dbraw/zinc/43/95/24/343439524.db2.gz BKMSFDUVCGFXHO-UHFFFAOYSA-N 0 0 199.217 1.030 50 30 in-vitro ADEARN C[C@H]1C[C@H](C#N)CCO1 69857770 343450452 /nfs/dbraw/zinc/45/04/52/343450452.db2.gz FXTMJUSPCNZIDP-NKWVEPMBSA-N 0 0 125.171 1.325 50 30 in-vitro ADEARN C[C@H](C#N)c1cnccn1 70024974 343467336 /nfs/dbraw/zinc/46/73/36/343467336.db2.gz RWDUQVRXGDCKCG-ZCFIWIBFSA-N 0 0 133.154 1.104 50 30 ADEARN C[C@@H](C#N)c1cnccn1 70024972 343467494 /nfs/dbraw/zinc/46/74/94/343467494.db2.gz RWDUQVRXGDCKCG-LURJTMIESA-N 0 0 133.154 1.104 50 30 ADEARN CC1(C)CCC(N)(C#N)CC1 70623219 343506320 /nfs/dbraw/zinc/50/63/20/343506320.db2.gz BDXHWIYYYQCAMX-UHFFFAOYSA-N 0 0 152.241 1.808 50 30 ADEARN CC1(C)CCC[C@@](N)(C#N)C1 70629093 343508937 /nfs/dbraw/zinc/50/89/37/343508937.db2.gz FPVHWLRYVQKFBG-VIFPVBQESA-N 0 0 152.241 1.808 50 30 ADEARN CC1(C)CCC[C@](N)(C#N)C1 70629092 343508945 /nfs/dbraw/zinc/50/89/45/343508945.db2.gz FPVHWLRYVQKFBG-SECBINFHSA-N 0 0 152.241 1.808 50 30 ADEARN CC1(C)CC[C@H]2O[C@H]2C1 70654346 343520342 /nfs/dbraw/zinc/52/03/42/343520342.db2.gz WXICLKYYGYQIGX-RQJHMYQMSA-N 0 0 126.199 1.964 50 30 in-vitro ADEARN CC1(C)CC[C@@H]2O[C@@H]2C1 70654345 343520402 /nfs/dbraw/zinc/52/04/02/343520402.db2.gz WXICLKYYGYQIGX-NKWVEPMBSA-N 0 0 126.199 1.964 50 30 in-vitro ADEARN N#C[C@H]1CCCN1Cc1cccnc1 70662320 343521729 /nfs/dbraw/zinc/52/17/29/343521729.db2.gz SPHUZCLDWMJFNK-LLVKDONJSA-N 0 0 187.246 1.570 50 30 ADEARN N#C[C@@H]1CCCN1Cc1cccnc1 70662321 343522058 /nfs/dbraw/zinc/52/20/58/343522058.db2.gz SPHUZCLDWMJFNK-NSHDSACASA-N 0 0 187.246 1.570 50 30 ADEARN Cc1ccc(CCC=O)cn1 70739052 343528145 /nfs/dbraw/zinc/52/81/45/343528145.db2.gz JDICODKFNILNFG-UHFFFAOYSA-N 0 0 149.193 1.522 50 30 in-vitro ADEARN COC(=O)C#Cc1ccc(F)c(F)c1 70835483 343536102 /nfs/dbraw/zinc/53/61/02/343536102.db2.gz XPVPTNHFNZIBAB-UHFFFAOYSA-N 0 0 196.152 1.489 50 30 ADEARN N/C(CCC(F)(F)F)=N\O 70913333 343541574 /nfs/dbraw/zinc/54/15/74/343541574.db2.gz MEXUJHMSOBRXAV-UHFFFAOYSA-N 0 0 156.107 1.075 50 30 ADEARN CN(C)c1cccnc1C#N 71255400 343551497 /nfs/dbraw/zinc/55/14/97/343551497.db2.gz RQVRKBRGGTZDOH-UHFFFAOYSA-N 0 0 147.181 1.019 50 30 in-vitro ADEARN Cc1[nH]c(C#N)cc1Br 71372409 343552530 /nfs/dbraw/zinc/55/25/30/343552530.db2.gz BPHUOCGIYKCJRQ-UHFFFAOYSA-N 0 0 185.024 1.957 50 30 in-vitro ADEARN Cc1cc(Cl)n2ncc(C#N)c2n1 71475471 343552891 /nfs/dbraw/zinc/55/28/91/343552891.db2.gz FZHJDKNVOBPMFQ-UHFFFAOYSA-N 0 0 192.609 1.563 50 30 ADEARN CNc1ccc(F)cc1C#N 71495377 343554110 /nfs/dbraw/zinc/55/41/10/343554110.db2.gz BPCRUEPTQWYLFX-UHFFFAOYSA-N 0 0 150.156 1.739 50 30 ADEARN C[C@H]1CCCC(C=O)=C1O 71786110 343558302 /nfs/dbraw/zinc/55/83/02/343558302.db2.gz PRSLDITYOZTECZ-YXXZKMSWSA-N 0 0 140.182 1.817 50 30 ADEARN CC1(C)[C@]2(C=O)CC[C@@]1(C)C(=O)O2 71786617 343558331 /nfs/dbraw/zinc/55/83/31/343558331.db2.gz CDVYPTYIGPUXAR-VHSXEESVSA-N 0 0 182.219 1.307 50 30 ADEARN C1=C\C[C@H]2O[C@@H]2C[C@H]2O[C@H]2C/1 71786004 343558580 /nfs/dbraw/zinc/55/85/80/343558580.db2.gz PNZQGPVRPNZJNS-BJRGVOQWSA-N 0 0 152.193 1.261 50 30 ADEARN CC1(C=O)CCOCC1 72109426 343559363 /nfs/dbraw/zinc/55/93/63/343559363.db2.gz XZWKQAMCAQYQGL-UHFFFAOYSA-N 0 0 128.171 1.002 50 30 in-vitro ADEARN Cc1ccc(C#N)nc1Cl 71864280 343559381 /nfs/dbraw/zinc/55/93/81/343559381.db2.gz XUAHTIHTHZLYFK-UHFFFAOYSA-N 0 0 152.584 1.915 50 30 in-vitro ADEARN CCn1cc(Cl)c(CC#N)n1 72209651 343562842 /nfs/dbraw/zinc/56/28/42/343562842.db2.gz BLDFUEFGAYTQIW-UHFFFAOYSA-N 0 0 169.615 1.622 50 30 ADEARN CC(C)n1nccc1CC#N 72209554 343562888 /nfs/dbraw/zinc/56/28/88/343562888.db2.gz NZZQZCVXIFYBMW-UHFFFAOYSA-N 0 0 149.197 1.530 50 30 ADEARN Cc1c([C@@H]2CO2)ccc2c1COC2=O 72233061 343567406 /nfs/dbraw/zinc/56/74/06/343567406.db2.gz YQLAZVRXBCSLAI-JTQLQIEISA-N 0 0 190.198 1.737 50 30 ADEARN CN(C)[C@H](C#N)c1cc[nH]c1 72284441 343568720 /nfs/dbraw/zinc/56/87/20/343568720.db2.gz IIJVWWMUVFDXAH-MRVPVSSYSA-N 0 0 149.197 1.141 50 30 in-vitro ADEARN C=CCNC(=O)NC(C)(C)C1CC1 72312626 343569178 /nfs/dbraw/zinc/56/91/78/343569178.db2.gz UAMUPXNBLPTTKH-UHFFFAOYSA-N 0 0 182.267 1.660 50 30 ADEARN Cc1cc(F)c([N+](=O)[O-])cc1C#N 72482163 343570782 /nfs/dbraw/zinc/57/07/82/343570782.db2.gz MCWKESZUGXPBHI-UHFFFAOYSA-N 0 0 180.138 1.914 50 30 ADEARN Cc1cc(C)c(C#N)c(CO)n1 72482057 343570971 /nfs/dbraw/zinc/57/09/71/343570971.db2.gz LHCUMOUZYGKSHL-UHFFFAOYSA-N 0 0 162.192 1.062 50 30 ADEARN Cc1c(C#N)c2c(c[n+]1[O-])CCCC2 72447054 343571069 /nfs/dbraw/zinc/57/10/69/343571069.db2.gz QZHVQLSOESSOOA-UHFFFAOYSA-N 0 0 188.230 1.379 50 30 ADEARN Cc1nc(C)c(C(=O)CC#N)s1 74303626 343572082 /nfs/dbraw/zinc/57/20/82/343572082.db2.gz GPIJLGHVQLPQIZ-UHFFFAOYSA-N 0 0 180.232 1.856 50 30 ADEARN Cc1nc(C#N)ccc1C#N 74937909 343574924 /nfs/dbraw/zinc/57/49/24/343574924.db2.gz CAEXTFJYUABOTC-UHFFFAOYSA-N 0 0 143.149 1.133 50 30 ADEARN Cc1c(O)ccc(C#N)c1N 75538128 343577166 /nfs/dbraw/zinc/57/71/66/343577166.db2.gz NTRYGFSYGXKOSE-UHFFFAOYSA-N 0 0 148.165 1.155 50 30 ADEARN Cc1cc(C)c(C#N)c(O)c1 75537911 343577210 /nfs/dbraw/zinc/57/72/10/343577210.db2.gz YYBMNJCHYLBTSB-UHFFFAOYSA-N 0 0 147.177 1.881 50 30 ADEARN CN(C)[C@H](C#N)c1ccc[nH]1 75538501 343577431 /nfs/dbraw/zinc/57/74/31/343577431.db2.gz WKQHSDZQLQQWFH-MRVPVSSYSA-N 0 0 149.197 1.141 50 30 in-vitro ADEARN Cc1nc(C#N)ncc1Cl 75540606 343577477 /nfs/dbraw/zinc/57/74/77/343577477.db2.gz DVEAHBJWTRUMQV-UHFFFAOYSA-N 0 0 153.572 1.310 50 30 ADEARN N#Cc1cncc2c1CCCC2 75584432 343578254 /nfs/dbraw/zinc/57/82/54/343578254.db2.gz VJLKUUUZAYFPAY-UHFFFAOYSA-N 0 0 158.204 1.832 50 30 ADEARN Cc1nc(C#N)n2ccccc12 75847132 343578668 /nfs/dbraw/zinc/57/86/68/343578668.db2.gz MSWPOTIFYITNIL-UHFFFAOYSA-N 0 0 157.176 1.514 50 30 ADEARN CN(C)c1c(C#N)ccc(F)c1C=O 75927009 343579442 /nfs/dbraw/zinc/57/94/42/343579442.db2.gz SZZAZAPLCUEMOM-UHFFFAOYSA-N 0 0 192.193 1.576 50 30 ADEARN CC(C)Cc1nc(C#N)c(N)o1 77261606 343580821 /nfs/dbraw/zinc/58/08/21/343580821.db2.gz SLPCJMOIVJSWSS-UHFFFAOYSA-N 0 0 165.196 1.327 50 30 in-vitro ADEARN CC1(C)CCC(N)=CC1=O 79040373 343586215 /nfs/dbraw/zinc/58/62/15/343586215.db2.gz SZTYOBVVBFZNGB-UHFFFAOYSA-N 0 0 139.198 1.218 50 30 ADEARN C#CCNC(=O)NC(C)(CC)CC 79096007 343586537 /nfs/dbraw/zinc/58/65/37/343586537.db2.gz PZBPALWIORACID-UHFFFAOYSA-N 0 0 182.267 1.498 50 30 ADEARN Cc1ncc(C#N)s1 79709822 343589851 /nfs/dbraw/zinc/58/98/51/343589851.db2.gz YQLHOMLLEOCIOH-UHFFFAOYSA-N 0 0 124.168 1.323 50 30 in-vitro ADEARN O=C[C@H]1CCC[C@@H](F)C1 80595007 343591874 /nfs/dbraw/zinc/59/18/74/343591874.db2.gz DLELVZMSYJBVEO-NKWVEPMBSA-N 0 0 130.162 1.714 50 30 ADEARN O=C[C@@H]1CCC[C@@H](F)C1 80595010 343591943 /nfs/dbraw/zinc/59/19/43/343591943.db2.gz DLELVZMSYJBVEO-RNFRBKRXSA-N 0 0 130.162 1.714 50 30 ADEARN O=C[C@@H]1CCC[C@H](F)C1 80595019 343591946 /nfs/dbraw/zinc/59/19/46/343591946.db2.gz DLELVZMSYJBVEO-RQJHMYQMSA-N 0 0 130.162 1.714 50 30 ADEARN O=C[C@H]1CCC[C@H](F)C1 80595016 343592004 /nfs/dbraw/zinc/59/20/04/343592004.db2.gz DLELVZMSYJBVEO-BQBZGAKWSA-N 0 0 130.162 1.714 50 30 ADEARN Cc1cc(O)cc(C#N)c1 81990580 343594645 /nfs/dbraw/zinc/59/46/45/343594645.db2.gz OATUMQZBLZQKBX-UHFFFAOYSA-N 0 0 133.150 1.572 50 30 in-vitro ADEARN Cc1ncc(Cl)cc1C#N 82046827 343594961 /nfs/dbraw/zinc/59/49/61/343594961.db2.gz VBUXHVXTMHAYNT-UHFFFAOYSA-N 0 0 152.584 1.915 50 30 in-vitro ADEARN CCC(N)=NC(=O)OC(C)(C)C 82529248 343605840 /nfs/dbraw/zinc/60/58/40/343605840.db2.gz RFOIQLZINZJVNA-UHFFFAOYSA-N 0 0 172.228 1.689 50 30 ADEARN CC(C)Cc1ccc(/C(N)=N/O)cc1 82588607 343607599 /nfs/dbraw/zinc/60/75/99/343607599.db2.gz WBEOSDFOXLUUPI-UHFFFAOYSA-N 0 0 192.262 1.980 50 30 ADEARN C[C@H](C=O)CC1CCOCC1 82762790 343611820 /nfs/dbraw/zinc/61/18/20/343611820.db2.gz KIVSSQATIPRDSY-QMMMGPOBSA-N 0 0 156.225 1.638 50 30 in-vitro ADEARN Cc1cc(C#N)cc(Cl)n1 82841868 343613642 /nfs/dbraw/zinc/61/36/42/343613642.db2.gz GAKJWOAMIXNCPN-UHFFFAOYSA-N 0 0 152.584 1.915 50 30 in-vitro ADEARN CC1(C#N)CCC1 83119879 343616679 /nfs/dbraw/zinc/61/66/79/343616679.db2.gz MTOOTCYFFLHCRY-UHFFFAOYSA-N 0 0 95.145 1.700 50 30 ADEARN CC(C)c1nn(C)cc1C#N 83268100 343617616 /nfs/dbraw/zinc/61/76/16/343617616.db2.gz YOVWLJBMAXJDKH-UHFFFAOYSA-N 0 0 149.197 1.415 50 30 in-vitro ADEARN CC(C)(C#N)CCn1ncccc1=O 83640570 343622401 /nfs/dbraw/zinc/62/24/01/343622401.db2.gz LPNZGYDYBPXQLT-UHFFFAOYSA-N 0 0 191.234 1.183 50 30 ADEARN Cc1cc(C#N)c(Cl)nn1 83962553 343629098 /nfs/dbraw/zinc/62/90/98/343629098.db2.gz NOHMGLVRHVKMRW-UHFFFAOYSA-N 0 0 153.572 1.310 50 30 ADEARN Cc1cc(C#N)cc2nc[nH]c12 84086534 343630627 /nfs/dbraw/zinc/63/06/27/343630627.db2.gz GDCVXDBPFAXZQK-UHFFFAOYSA-N 0 0 157.176 1.743 50 30 in-vitro ADEARN Cc1cnc(Cl)c(C#N)n1 84237103 343632773 /nfs/dbraw/zinc/63/27/73/343632773.db2.gz XIOGIWQSAYUWGG-UHFFFAOYSA-N 0 0 153.572 1.310 50 30 in-vitro ADEARN Cc1ccc(C#CC#N)cc1 84426206 343636472 /nfs/dbraw/zinc/63/64/72/343636472.db2.gz HWKYFBPVNPVQRL-UHFFFAOYSA-N 0 0 141.173 1.870 50 30 ADEARN CC(=O)[C@@H](C#N)c1cccnc1 84427390 343637026 /nfs/dbraw/zinc/63/70/26/343637026.db2.gz ZYLDVPZWZDHLBO-SECBINFHSA-N 0 0 160.176 1.278 50 30 ADEARN CC(=O)[C@H](C#N)c1cccnc1 84427391 343637122 /nfs/dbraw/zinc/63/71/22/343637122.db2.gz ZYLDVPZWZDHLBO-VIFPVBQESA-N 0 0 160.176 1.278 50 30 ADEARN CCO[C@@H](C#N)C1CCOCC1 85090412 343639435 /nfs/dbraw/zinc/63/94/35/343639435.db2.gz ZQNWQOJPKDWENI-VIFPVBQESA-N 0 0 169.224 1.342 50 30 ADEARN CCO[C@H](C#N)C1CCOCC1 85090413 343639583 /nfs/dbraw/zinc/63/95/83/343639583.db2.gz ZQNWQOJPKDWENI-SECBINFHSA-N 0 0 169.224 1.342 50 30 ADEARN CCC(C#N)(CC)OC 85091124 343639629 /nfs/dbraw/zinc/63/96/29/343639629.db2.gz FSAFOUOPIXABDR-UHFFFAOYSA-N 0 0 127.187 1.715 50 30 in-vitro ADEARN CC[C@@](C)(C#N)OC 85090950 343639643 /nfs/dbraw/zinc/63/96/43/343639643.db2.gz NLLQZBUBGKURMJ-LURJTMIESA-N 0 0 113.160 1.325 50 30 in-vitro ADEARN Cc1nc(C#N)ccc1F 85224171 343641892 /nfs/dbraw/zinc/64/18/92/343641892.db2.gz WESOLAIEKVKOEO-UHFFFAOYSA-N 0 0 136.129 1.401 50 30 in-vitro ADEARN CCn1nc(C)c(/C=N/O)c1C 85348079 343642856 /nfs/dbraw/zinc/64/28/56/343642856.db2.gz FUHMMQQKBHPSGN-WEVVVXLNSA-N 0 0 167.212 1.328 50 30 ADEARN COc1ccc([C@@](C)(O)CC#N)cc1 85877676 343647582 /nfs/dbraw/zinc/64/75/82/343647582.db2.gz YWNKLKNTAAMQFN-NSHDSACASA-N 0 0 191.230 1.816 50 30 ADEARN COc1ccc([C@](C)(O)CC#N)cc1 85877668 343647643 /nfs/dbraw/zinc/64/76/43/343647643.db2.gz YWNKLKNTAAMQFN-LLVKDONJSA-N 0 0 191.230 1.816 50 30 ADEARN CCCCCCCCOC(=O)CN 85811148 343647770 /nfs/dbraw/zinc/64/77/70/343647770.db2.gz CTUONRTZCUHXSD-UHFFFAOYSA-N 0 0 187.283 1.849 50 30 ADEARN Cc1cnc(C#N)cc1Cl 95829715 343688257 /nfs/dbraw/zinc/68/82/57/343688257.db2.gz QJPSMFISXRMBFQ-UHFFFAOYSA-N 0 0 152.584 1.915 50 30 in-vitro ADEARN Cc1nc(Cl)cc(C#N)n1 98091045 343704773 /nfs/dbraw/zinc/70/47/73/343704773.db2.gz QKZFSEQCFIUHFN-UHFFFAOYSA-N 0 0 153.572 1.310 50 30 in-vitro ADEARN N#C[C@H]1CCOC2(CCC2)C1 86903707 343657140 /nfs/dbraw/zinc/65/71/40/343657140.db2.gz HZVTYMSWVCWFEU-QMMMGPOBSA-N 0 0 151.209 1.859 50 30 ADEARN N#C[C@@H]1CCOC2(CCC2)C1 86903705 343657548 /nfs/dbraw/zinc/65/75/48/343657548.db2.gz HZVTYMSWVCWFEU-MRVPVSSYSA-N 0 0 151.209 1.859 50 30 ADEARN N#Cc1nccn1CC[C@H]1CCCO1 87342970 343659951 /nfs/dbraw/zinc/65/99/51/343659951.db2.gz HREAOZAJQMGVMR-SECBINFHSA-N 0 0 191.234 1.324 50 30 ADEARN C#Cc1ccc(N2CCOCC2)cc1 88189781 343668913 /nfs/dbraw/zinc/66/89/13/343668913.db2.gz GCDSLECRPQHOJR-UHFFFAOYSA-N 0 0 187.242 1.505 50 30 ADEARN CCn1c(N)nc2cc(C#N)ccc21 88613632 343671885 /nfs/dbraw/zinc/67/18/85/343671885.db2.gz AYDFJWBVRKLCCC-UHFFFAOYSA-N 0 0 186.218 1.510 50 30 in-vitro ADEARN Cc1ccn2ccnc2c1C#N 89202617 343672840 /nfs/dbraw/zinc/67/28/40/343672840.db2.gz AIDYYUVRNVVYJF-UHFFFAOYSA-N 0 0 157.176 1.514 50 30 ADEARN C[C@H](C#N)NC(=O)C1(C#N)CCCC1 89368605 343674610 /nfs/dbraw/zinc/67/46/10/343674610.db2.gz NDGSMMOGZAYNBR-MRVPVSSYSA-N 0 0 191.234 1.099 50 30 ADEARN N#Cc1cc([N+](=O)[O-])c(N)c(F)c1F 90562855 343676116 /nfs/dbraw/zinc/67/61/16/343676116.db2.gz ANECUDXVENBPRU-UHFFFAOYSA-N 0 0 199.116 1.327 50 30 ADEARN Cc1nc(C#N)cnc1Cl 91692972 343677995 /nfs/dbraw/zinc/67/79/95/343677995.db2.gz ADCSDJITDCCGAR-UHFFFAOYSA-N 0 0 153.572 1.310 50 30 ADEARN Cc1cc(C#N)c(N)cc1F 95080194 343679531 /nfs/dbraw/zinc/67/95/31/343679531.db2.gz YAEPXRRKVAJHHQ-UHFFFAOYSA-N 0 0 150.156 1.588 50 30 in-vitro ADEARN CN(N)c1ccc(C#N)c(F)c1 95217831 343682308 /nfs/dbraw/zinc/68/23/08/343682308.db2.gz KLHABESZGJMLSP-UHFFFAOYSA-N 0 0 165.171 1.007 50 30 ADEARN Cc1ccc([C@@H]2CC(=O)C=C(N)C2)o1 95117730 343682581 /nfs/dbraw/zinc/68/25/81/343682581.db2.gz LJCUQTOIHVMSAJ-QMMMGPOBSA-N 0 0 191.230 1.877 50 30 ADEARN CN(C(=O)C(F)(F)F)C(C)(C)C#N 95347806 343682935 /nfs/dbraw/zinc/68/29/35/343682935.db2.gz ONCLRBWDDLZQNT-UHFFFAOYSA-N 0 0 194.156 1.309 50 30 in-vitro ADEARN C[C@H](C#N)CC(=O)OC(C)(C)C 95347533 343683354 /nfs/dbraw/zinc/68/33/54/343683354.db2.gz TYJGJGPXDWBTFW-ZETCQYMHSA-N 0 0 169.224 1.878 50 30 in-vitro ADEARN Cn1ccc2c(C#N)cccc2c1=O 95628776 343684363 /nfs/dbraw/zinc/68/43/63/343684363.db2.gz KGTFVVPACZPJLO-UHFFFAOYSA-N 0 0 184.198 1.410 50 30 ADEARN C[C@H]1C[C@@H](C)C(=O)CC1=O 95626657 343684492 /nfs/dbraw/zinc/68/44/92/343684492.db2.gz SIUHPTJLGFASDY-NTSWFWBYSA-N 0 0 140.182 1.673 50 30 ADEARN Cn1ccc2ccc(C#N)cc2c1=O 95628778 343684507 /nfs/dbraw/zinc/68/45/07/343684507.db2.gz RPXSSXBHCRCPPK-UHFFFAOYSA-N 0 0 184.198 1.410 50 30 ADEARN Cn1ccc2cc(C#N)ccc2c1=O 95628777 343684525 /nfs/dbraw/zinc/68/45/25/343684525.db2.gz NGGNBQMMMBXBRU-UHFFFAOYSA-N 0 0 184.198 1.410 50 30 ADEARN CC1(C)NC(=O)c2ccc(C#N)cc21 95644187 343685413 /nfs/dbraw/zinc/68/54/13/343685413.db2.gz ODITXVOCXCXIOY-UHFFFAOYSA-N 0 0 186.214 1.537 50 30 ADEARN Cc1c(Cl)ccnc1C#N 95642098 343685427 /nfs/dbraw/zinc/68/54/27/343685427.db2.gz MJODFLLYNOLNAV-UHFFFAOYSA-N 0 0 152.584 1.915 50 30 in-vitro ADEARN CCOC(=O)c1ccc(CC#N)nc1 95698977 343685537 /nfs/dbraw/zinc/68/55/37/343685537.db2.gz XBFIPBRBAAKJFI-UHFFFAOYSA-N 0 0 190.202 1.324 50 30 ADEARN CC1(C)CCO[C@H]1C=O 95704728 343685538 /nfs/dbraw/zinc/68/55/38/343685538.db2.gz YDIXEHYJZGSBOJ-LURJTMIESA-N 0 0 128.171 1.000 50 30 ADEARN N#Cc1cc([N+](=O)[O-])cc(F)c1N 95726844 343685918 /nfs/dbraw/zinc/68/59/18/343685918.db2.gz JKBJRSHMICMQNY-UHFFFAOYSA-N 0 0 181.126 1.188 50 30 ADEARN CCc1cc(C#N)ccc1O 95711062 343685943 /nfs/dbraw/zinc/68/59/43/343685943.db2.gz WOGUHLJHWBRZST-UHFFFAOYSA-N 0 0 147.177 1.826 50 30 in-vitro ADEARN Cc1c2ccc(C#N)cc2nn1C 95708069 343685951 /nfs/dbraw/zinc/68/59/51/343685951.db2.gz XTTAVCHNDBUURN-UHFFFAOYSA-N 0 0 171.203 1.753 50 30 ADEARN Cc1c2cc(C#N)ccc2nn1C 95707436 343685960 /nfs/dbraw/zinc/68/59/60/343685960.db2.gz YWJXXAQWFGIMIG-UHFFFAOYSA-N 0 0 171.203 1.753 50 30 ADEARN CCCCCCCNN 95777455 343687379 /nfs/dbraw/zinc/68/73/79/343687379.db2.gz AETGYOWKOXPRCB-UHFFFAOYSA-N 0 0 130.235 1.420 50 30 ADEARN Cc1c(F)cncc1C#N 95803746 343687420 /nfs/dbraw/zinc/68/74/20/343687420.db2.gz FKRJJFGGPZQQJN-UHFFFAOYSA-N 0 0 136.129 1.401 50 30 in-vitro ADEARN Cc1cccc(/C=N/O)c1O 95829647 343688118 /nfs/dbraw/zinc/68/81/18/343688118.db2.gz ZWJHFFKODHFICU-WEVVVXLNSA-N 0 0 151.165 1.509 50 30 ADEARN CNC=CC(=O)c1ccccc1 95851229 343688694 /nfs/dbraw/zinc/68/86/94/343688694.db2.gz MGZAGXMLBKSKRX-BQYQJAHWSA-N 0 0 161.204 1.602 50 30 ADEARN Cc1c(N)ccc(C#N)c1F 95924632 343690566 /nfs/dbraw/zinc/69/05/66/343690566.db2.gz GTAKXKONKSMWLZ-UHFFFAOYSA-N 0 0 150.156 1.588 50 30 in-vitro ADEARN CCn1ccnc1CN[C@@H](C)CC#N 96013584 343692360 /nfs/dbraw/zinc/69/23/60/343692360.db2.gz SQSCACRICFYEMD-VIFPVBQESA-N 0 0 192.266 1.295 50 30 ADEARN CCC1O[C@@H](C)C(=O)C1=O 95942586 343692146 /nfs/dbraw/zinc/69/21/46/343692146.db2.gz QJYOEDXNPLUUAR-BYPYZUCNSA-N 0 0 142.154 1.154 50 30 in-vitro ADEARN CCn1ccnc1CN[C@H](C)CC#N 96013585 343692159 /nfs/dbraw/zinc/69/21/59/343692159.db2.gz SQSCACRICFYEMD-SECBINFHSA-N 0 0 192.266 1.295 50 30 ADEARN Cc1cc(C#N)c(F)c([N+](=O)[O-])c1 96024747 343692390 /nfs/dbraw/zinc/69/23/90/343692390.db2.gz AXVAMPKVJMGFPC-UHFFFAOYSA-N 0 0 180.138 1.914 50 30 ADEARN C=CCNC(=O)N1CCC=C(F)C1 95996658 343692448 /nfs/dbraw/zinc/69/24/48/343692448.db2.gz YGFMOFRZFHCQNL-UHFFFAOYSA-N 0 0 184.214 1.441 50 30 ADEARN CC1(C)C[C@@H](C=O)CO1 96032605 343693437 /nfs/dbraw/zinc/69/34/37/343693437.db2.gz KRSXHUDYZPAVAX-LURJTMIESA-N 0 0 128.171 1.000 50 30 in-vitro ADEARN CC1(C)C[C@H](C=O)CO1 96032604 343693454 /nfs/dbraw/zinc/69/34/54/343693454.db2.gz KRSXHUDYZPAVAX-ZCFIWIBFSA-N 0 0 128.171 1.000 50 30 in-vitro ADEARN Cc1cc(F)c(C#N)cc1[N+](=O)[O-] 96035891 343694262 /nfs/dbraw/zinc/69/42/62/343694262.db2.gz FSHNWWKZVLPEQS-UHFFFAOYSA-N 0 0 180.138 1.914 50 30 in-vitro ADEARN C[C@H]1CCC[C@@](N)(C#N)C1 96287652 343695034 /nfs/dbraw/zinc/69/50/34/343695034.db2.gz OGRLZZHRGWIMSX-YUMQZZPRSA-N 0 0 138.214 1.418 50 30 in-vitro ADEARN CC1=CCCC1=O 96300864 343695508 /nfs/dbraw/zinc/69/55/08/343695508.db2.gz ZSBWUNDRDHVNJL-UHFFFAOYSA-N 0 0 96.129 1.296 50 30 endogenous,in-man ADEARN CC(C)OCC[C@H]1CO1 96300563 343695662 /nfs/dbraw/zinc/69/56/62/343695662.db2.gz CWCFIXBZINCIKC-ZETCQYMHSA-N 0 0 130.187 1.200 50 30 in-vitro ADEARN Cc1nc2c(s1)/C(=N/O)CCC2 96319603 343695831 /nfs/dbraw/zinc/69/58/31/343695831.db2.gz MJPSCVJRLYCMOA-JXMROGBWSA-N 0 0 182.248 1.966 50 30 ADEARN C[C@H]1CCC[C@H](OS(C)(=O)=O)C1 96379065 343696637 /nfs/dbraw/zinc/69/66/37/343696637.db2.gz DJEAINHKOPMWTP-YUMQZZPRSA-N 0 0 192.280 1.541 50 30 ADEARN C[C@@H]1CCC[C@H](OS(C)(=O)=O)C1 96379064 343696712 /nfs/dbraw/zinc/69/67/12/343696712.db2.gz DJEAINHKOPMWTP-SFYZADRCSA-N 0 0 192.280 1.541 50 30 ADEARN C[C@H]1CCC[C@@H](OS(C)(=O)=O)C1 96379067 343696727 /nfs/dbraw/zinc/69/67/27/343696727.db2.gz DJEAINHKOPMWTP-JGVFFNPUSA-N 0 0 192.280 1.541 50 30 ADEARN C[C@@H]1CCC[C@@H](OS(C)(=O)=O)C1 96379066 343696849 /nfs/dbraw/zinc/69/68/49/343696849.db2.gz DJEAINHKOPMWTP-HTQZYQBOSA-N 0 0 192.280 1.541 50 30 ADEARN Cc1cc(C#N)ccc1S(C)(=O)=O 97756627 343703570 /nfs/dbraw/zinc/70/35/70/343703570.db2.gz RHHUGUBSIDVXEI-UHFFFAOYSA-N 0 0 195.243 1.270 50 30 ADEARN CC[C@@H]1OC(C)C(=O)C1=O 97922822 343704441 /nfs/dbraw/zinc/70/44/41/343704441.db2.gz GWCRPYGYVRXVLI-YFKPBYRVSA-N 0 0 142.154 1.154 50 30 endogenous,in-man ADEARN Cc1cc([N+](=O)[O-])c(C#N)cc1F 98095661 343705645 /nfs/dbraw/zinc/70/56/45/343705645.db2.gz MDBVXIJKYDQOPN-UHFFFAOYSA-N 0 0 180.138 1.914 50 30 in-vitro ADEARN C[C@H]1CC(=O)C2=C(C1)N(C)CCC2 98179219 343706117 /nfs/dbraw/zinc/70/61/17/343706117.db2.gz NXYNAYAZOSNWNU-MRVPVSSYSA-N 0 0 179.263 1.965 50 30 ADEARN Cc1cccc(C(C=O)=CO)c1 100000537 343707469 /nfs/dbraw/zinc/70/74/69/343707469.db2.gz XELVNYQHLUBJGP-UHFFFAOYSA-N 0 0 162.188 1.476 50 30 in-vitro ADEARN Cc1ccc(C(C=O)=CO)cc1 100000512 343707563 /nfs/dbraw/zinc/70/75/63/343707563.db2.gz TXQHUJPDCFREEC-UHFFFAOYSA-N 0 0 162.188 1.476 50 30 in-vitro ADEARN Cc1cnc(Cl)c(/C=N/O)c1 100002359 343707898 /nfs/dbraw/zinc/70/78/98/343707898.db2.gz MGXHHVLUUMAQPZ-ONNFQVAWSA-N 0 0 170.599 1.852 50 30 in-vitro ADEARN CC(=O)C=C(C)O 100009099 343708312 /nfs/dbraw/zinc/70/83/12/343708312.db2.gz POILWHVDKZOXJZ-ONEGZZNKSA-N 0 0 100.117 1.037 50 30 in-vitro ADEARN CN(C)/C=C\C(=O)c1ccccc1 100007070 343708367 /nfs/dbraw/zinc/70/83/67/343708367.db2.gz HUTKDPINCSJXAA-HJWRWDBZSA-N 0 0 175.231 1.945 50 30 ADEARN CC1=C(O)CCC1=O 100040574 343709584 /nfs/dbraw/zinc/70/95/84/343709584.db2.gz MAIUFLILEAIYBX-UHFFFAOYSA-N 0 0 112.128 1.181 50 30 ADEARN CC1(C)C/C(=N\O)C/C(=N/O)C1 100104200 343711252 /nfs/dbraw/zinc/71/12/52/343711252.db2.gz INCDZDUOXAORNG-LFPVQMOXSA-N 0 0 170.212 1.857 50 30 ADEARN CCn1cc(/C=N/O)c(C)n1 100155191 343711726 /nfs/dbraw/zinc/71/17/26/343711726.db2.gz HVJYOIRAMKJIPW-XBXARRHUSA-N 0 0 153.185 1.020 50 30 in-vitro ADEARN Cc1cc2c(nn1)CCC/C2=N\O 100151243 343711772 /nfs/dbraw/zinc/71/17/72/343711772.db2.gz RQJCYFSGBHQJEV-FMIVXFBMSA-N 0 0 177.207 1.300 50 30 ADEARN Cc1cccc(C(=O)C#N)c1 100173198 343712096 /nfs/dbraw/zinc/71/20/96/343712096.db2.gz JEOHRIFJRDJKGQ-UHFFFAOYSA-N 0 0 145.161 1.701 50 30 in-vitro ADEARN CCn1ncc(/C=N/O)c1C 100203375 343712717 /nfs/dbraw/zinc/71/27/17/343712717.db2.gz NGWDPILMOAAZCI-WEVVVXLNSA-N 0 0 153.185 1.020 50 30 in-vitro ADEARN CN(C)/C=C\C(=O)C(C)(C)C 100198847 343712746 /nfs/dbraw/zinc/71/27/46/343712746.db2.gz AOJPVISQKIUQMZ-SREVYHEPSA-N 0 0 155.241 1.677 50 30 ADEARN CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=N/O 100225370 343713229 /nfs/dbraw/zinc/71/32/29/343713229.db2.gz YRNPDSREMSMKIY-MTPPGBDRSA-N 0 0 181.235 1.842 50 30 ADEARN CC1=CC[C@@H]2C(=O)C=CC(=O)[C@@H]2C1 100244315 343713769 /nfs/dbraw/zinc/71/37/69/343713769.db2.gz NHJJSOMKTLLJIX-DTWKUNHWSA-N 0 0 176.215 1.667 50 30 ADEARN CC1=CC[C@H]2C(=O)C=CC(=O)[C@@H]2C1 100244313 343713811 /nfs/dbraw/zinc/71/38/11/343713811.db2.gz NHJJSOMKTLLJIX-RKDXNWHRSA-N 0 0 176.215 1.667 50 30 ADEARN Cc1[nH]nc2c1C(=NO)CC(C)(C)C2 100319814 343715345 /nfs/dbraw/zinc/71/53/45/343715345.db2.gz XGMNWFVIYXUOGP-JYRVWZFOSA-N 0 0 193.250 1.869 50 30 ADEARN CNC1=CC(=O)c2ccccc2C1=O 100349185 343715656 /nfs/dbraw/zinc/71/56/56/343715656.db2.gz FEWFXZPGPSWQJK-UHFFFAOYSA-N 0 0 187.198 1.169 50 30 ADEARN CNC=C1C(=O)CC(C)(C)CC1=O 100361505 343715934 /nfs/dbraw/zinc/71/59/34/343715934.db2.gz JOJWKPRUWSCPKP-UHFFFAOYSA-N 0 0 181.235 1.048 50 30 ADEARN CC1(C)C[C@H](C#N)C(C)(C)N1O 100406535 343716420 /nfs/dbraw/zinc/71/64/20/343716420.db2.gz RQRRZZIMMXPAGX-SSDOTTSWSA-N 0 0 167.232 1.735 50 30 ADEARN CC1(C)C[C@@H](C#N)C(C)(C)N1O 100406537 343716499 /nfs/dbraw/zinc/71/64/99/343716499.db2.gz RQRRZZIMMXPAGX-ZETCQYMHSA-N 0 0 167.232 1.735 50 30 ADEARN CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=N\O 100440658 343717003 /nfs/dbraw/zinc/71/70/03/343717003.db2.gz YRNPDSREMSMKIY-HAKKTOSXSA-N 0 0 181.235 1.842 50 30 ADEARN CC1=CC(=O)C(C(C)C)=C/C1=N\O 100459574 343717063 /nfs/dbraw/zinc/71/70/63/343717063.db2.gz LFDOSYRMCCGDBT-PKNBQFBNSA-N 0 0 179.219 1.928 50 30 in-vitro ADEARN O=C(C=C(O)C1CC1)C(F)F 100496945 343717992 /nfs/dbraw/zinc/71/79/92/343717992.db2.gz GUSVQGCUEHYMQZ-ZZXKWVIFSA-N 0 0 162.135 1.673 50 30 ADEARN CN(C)/C=N/c1cccc2nonc12 100506815 343718208 /nfs/dbraw/zinc/71/82/08/343718208.db2.gz HYXDAYKTBOEUGR-UXBLZVDNSA-N 0 0 190.206 1.444 50 30 ADEARN CC/C(=N\O)c1ccc(O)c(OC)c1 100516457 343718421 /nfs/dbraw/zinc/71/84/21/343718421.db2.gz NUXKXNFSANJLNY-DHZHZOJOSA-N 0 0 195.218 1.989 50 30 ADEARN O=CC=C(O)C1CC1 100604100 343718967 /nfs/dbraw/zinc/71/89/67/343718967.db2.gz CAVBDEMWJZOJQI-ONEGZZNKSA-N 0 0 112.128 1.037 50 30 ADEARN CC(=O)Nc1cccc(/C(C)=N\O)c1 100567520 343719005 /nfs/dbraw/zinc/71/90/05/343719005.db2.gz ZZCYPMNOIVNFHS-GHXNOFRVSA-N 0 0 192.218 1.843 50 30 ADEARN CC[C@@H]1CC(=O)C=C(C)[C@H]1C(=O)OC 100669634 343719755 /nfs/dbraw/zinc/71/97/55/343719755.db2.gz UHDYUNQYIXKWGE-PSASIEDQSA-N 0 0 196.246 1.721 50 30 ADEARN Cc1[nH]nc2c1C(=NN)CC(C)(C)C2 100671781 343719762 /nfs/dbraw/zinc/71/97/62/343719762.db2.gz GZUGKUWLSNFCMR-GHXNOFRVSA-N 0 0 192.266 1.353 50 30 ADEARN CC1(C)CCC(O)=C(C=O)C1 100675459 343719778 /nfs/dbraw/zinc/71/97/78/343719778.db2.gz NLQPHBAIRKKSBI-ZETCQYMHSA-N 0 0 154.209 1.581 50 30 in-vitro ADEARN CC1(C)CCC(O)=C(C=O)C1 100675460 343719804 /nfs/dbraw/zinc/71/98/04/343719804.db2.gz NLQPHBAIRKKSBI-SSDOTTSWSA-N 0 0 154.209 1.581 50 30 in-vitro ADEARN Cc1cc(C)c(CO)c(C)c1/C=N/O 100697429 343720155 /nfs/dbraw/zinc/72/01/55/343720155.db2.gz JACAKGJKFAZQDD-LFYBBSHMSA-N 0 0 193.246 1.912 50 30 ADEARN CN1C(=O)[C@@H](CC#N)c2ccccc21 100753787 343720402 /nfs/dbraw/zinc/72/04/02/343720402.db2.gz VOCZOCBRHGWRMI-VIFPVBQESA-N 0 0 186.214 1.660 50 30 ADEARN CCn1nc(C)c(/C(C)=N/O)c1C 100804932 343720517 /nfs/dbraw/zinc/72/05/17/343720517.db2.gz DRPULZMTBMAFNZ-YRNVUSSQSA-N 0 0 181.239 1.718 50 30 ADEARN CCC(N)=C1C(=O)CC(C)(C)CC1=O 100914519 343721055 /nfs/dbraw/zinc/72/10/55/343721055.db2.gz RWLNAOQJGQBEPR-UHFFFAOYSA-N 0 0 195.262 1.567 50 30 ADEARN Cc1ccnc(/N=C/N(C)C)n1 100920449 343721135 /nfs/dbraw/zinc/72/11/35/343721135.db2.gz ASZZWBNIKBADQA-UXBLZVDNSA-N 0 0 164.212 1.006 50 30 ADEARN CC1(C)CC(=O)C(=N/O)/C(=N/O)C1 100942555 343721306 /nfs/dbraw/zinc/72/13/06/343721306.db2.gz YFSCVZVLHXMHFB-FWMCCXIMSA-N 0 0 184.195 1.036 50 30 ADEARN CC1(C)CC(=O)C(=N/O)/C(=N\O)C1 100942559 343721317 /nfs/dbraw/zinc/72/13/17/343721317.db2.gz YFSCVZVLHXMHFB-UXINQVNVSA-N 0 0 184.195 1.036 50 30 ADEARN CS/C(=N\C#N)N1CCCCC1 100940853 343721321 /nfs/dbraw/zinc/72/13/21/343721321.db2.gz KLOSDVJYAKSLIZ-NTMALXAHSA-N 0 0 183.280 1.672 50 30 ADEARN CC1(C)CC(=O)C(=N\O)/C(=N/O)C1 100942562 343721333 /nfs/dbraw/zinc/72/13/33/343721333.db2.gz YFSCVZVLHXMHFB-WMARFAMYSA-N 0 0 184.195 1.036 50 30 ADEARN CC1=CC(=O)[C@H]2CCC[C@@H]12 101093167 343722577 /nfs/dbraw/zinc/72/25/77/343722577.db2.gz KQXVMZLQDJERBA-YUMQZZPRSA-N 0 0 136.194 1.932 50 30 ADEARN C1C[C@@H]2[C@@H]3[C@@H]1[C@@H]1[C@@H]4O[C@@H]4[C@@H]2[C@@H]13 101187014 343722789 /nfs/dbraw/zinc/72/27/89/343722789.db2.gz LVUSYDBNFBHXAG-CJBKRGIUSA-N 0 0 148.205 1.286 50 30 ADEARN Cc1cc2c([nH]1)C=CC(=N\O)/C2=N/O 101363247 343723575 /nfs/dbraw/zinc/72/35/75/343723575.db2.gz WSWIXIKKOATKGC-HZOWPXDZSA-N 0 0 191.190 1.358 50 30 ADEARN C[C@@]12CC[C@@](C)(O1)[C@@H](C#N)C2 101419664 343723663 /nfs/dbraw/zinc/72/36/63/343723663.db2.gz HOBHWASTCNRNFE-HRDYMLBCSA-N 0 0 151.209 1.858 50 30 in-vitro ADEARN CC1=CC=C(C(C)C)C(=O)/C1=N/O 102296836 343725861 /nfs/dbraw/zinc/72/58/61/343725861.db2.gz VSMWHLYVRIMWBL-PKNBQFBNSA-N 0 0 179.219 1.928 50 30 ADEARN O=CC1=C(O)C2=CC[C@H]3C=C[C@@H]1[C@@H]23 102318651 343725878 /nfs/dbraw/zinc/72/58/78/343725878.db2.gz QTYMCERUYGIAAK-WBNIMJCOSA-N 0 0 174.199 1.615 50 30 ADEARN CC(C)[C@H]1CCC/C1=N/N 102319745 343725896 /nfs/dbraw/zinc/72/58/96/343725896.db2.gz RBERMBVZLABYCT-JAGWFPCYSA-N 0 0 140.230 1.757 50 30 ADEARN CC(C)[C@@H]1CCC/C1=N/N 102319747 343725909 /nfs/dbraw/zinc/72/59/09/343725909.db2.gz RBERMBVZLABYCT-SGXDDJEGSA-N 0 0 140.230 1.757 50 30 ADEARN CC1=NOC(=O)/C1=C/c1cccn1C 103701917 343727646 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N#CCc1nc2cc(O)ccc2[nH]1 107288243 343748632 /nfs/dbraw/zinc/74/86/32/343748632.db2.gz YLSCEDXZQIYNOZ-UHFFFAOYSA-N 0 0 173.175 1.335 50 30 ADEARN O=C[C@H]1CCC(F)(F)C1 108280592 343751193 /nfs/dbraw/zinc/75/11/93/343751193.db2.gz AHLQCSUZPCONHF-YFKPBYRVSA-N 0 0 134.125 1.621 50 30 in-vitro ADEARN O=C[C@@H]1CCC(F)(F)C1 108280589 343751247 /nfs/dbraw/zinc/75/12/47/343751247.db2.gz AHLQCSUZPCONHF-RXMQYKEDSA-N 0 0 134.125 1.621 50 30 in-vitro ADEARN SCC1CCC1 112970341 343755863 /nfs/dbraw/zinc/75/58/63/343755863.db2.gz BSEUUPXORXVBTB-UHFFFAOYSA-N 0 0 102.202 1.716 50 30 ADEARN CC(C)(C)c1cc(C#N)n[nH]1 113487392 343759226 /nfs/dbraw/zinc/75/92/26/343759226.db2.gz IADPOTOXWBEFEP-UHFFFAOYSA-N 0 0 149.197 1.579 50 30 ADEARN CN/N=C\c1c(F)cc(F)cc1F 114227367 343762157 /nfs/dbraw/zinc/76/21/57/343762157.db2.gz GNHNBAKYBWJJNF-PQMHYQBVSA-N 0 0 188.152 1.657 50 30 ADEARN CN/N=C/c1c(F)cc(F)cc1F 114227365 343762306 /nfs/dbraw/zinc/76/23/06/343762306.db2.gz GNHNBAKYBWJJNF-YIXHJXPBSA-N 0 0 188.152 1.657 50 30 ADEARN C#CC(OCC)(OCC)OCC 114710001 343764345 /nfs/dbraw/zinc/76/43/45/343764345.db2.gz MXIIFPFEQROLEO-UHFFFAOYSA-N 0 0 172.224 1.383 50 30 in-vitro ADEARN Cc1ncccc1-n1ncc(C#N)c1N 114688299 343764459 /nfs/dbraw/zinc/76/44/59/343764459.db2.gz GLNOUDUNYIBLBX-UHFFFAOYSA-N 0 0 199.217 1.030 50 30 ADEARN O/N=C(\Cl)c1cccnc1 116226891 343768588 /nfs/dbraw/zinc/76/85/88/343768588.db2.gz IXSGOUDPRIHUBN-TWGQIWQCSA-N 0 0 156.572 1.456 50 30 ADEARN C[C@]1(C#N)CC[C@@H](O)CC1 116497456 343769583 /nfs/dbraw/zinc/76/95/83/343769583.db2.gz FMNOPHVZUCKHFN-OCAPTIKFSA-N 0 0 139.198 1.451 50 30 ADEARN Cc1cc(C2CC2)[nH]c(=O)c1C#N 116872111 343770945 /nfs/dbraw/zinc/77/09/45/343770945.db2.gz SMGBURLUQWAZGR-UHFFFAOYSA-N 0 0 174.203 1.432 50 30 ADEARN Cc1c(C#N)ccc(N)c1F 117197397 343772017 /nfs/dbraw/zinc/77/20/17/343772017.db2.gz SGLFIVULCWDDML-UHFFFAOYSA-N 0 0 150.156 1.588 50 30 ADEARN CC(C)(C)OC(=O)N[C@H]1C[C@H](C=O)C1 117386865 343772881 /nfs/dbraw/zinc/77/28/81/343772881.db2.gz 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138038480 343988025 /nfs/dbraw/zinc/98/80/25/343988025.db2.gz DMOYBIUAWCVPLF-UHFFFAOYSA-O 0 0 167.188 1.998 50 30 ADEARN O=C1OCCN1C#Cc1ccccc1 138881633 343991069 /nfs/dbraw/zinc/99/10/69/343991069.db2.gz GBUSLWYYBBBMGC-UHFFFAOYSA-N 0 0 187.198 1.448 50 30 ADEARN N#Cc1ccc(Nn2ccnc2)cc1 139045514 343992503 /nfs/dbraw/zinc/99/25/03/343992503.db2.gz SXZMBWGWQLDSAY-UHFFFAOYSA-N 0 0 184.202 1.630 50 30 ADEARN N#Cc1cccc2ncc(O)cc12 139400794 343994363 /nfs/dbraw/zinc/99/43/63/343994363.db2.gz BMFXRNKKJGBMEH-UHFFFAOYSA-N 0 0 170.171 1.812 50 30 ADEARN C=CCn1ccsc1=N 141398483 344005714 /nfs/dbraw/zinc/00/57/14/344005714.db2.gz YODWLWJWGWEYKE-UHFFFAOYSA-N 0 0 140.211 1.215 50 30 ADEARN CCOC(=O)c1ccc(C#N)c(N)c1 141781272 344008234 /nfs/dbraw/zinc/00/82/34/344008234.db2.gz KALFCRPCHIPAAO-UHFFFAOYSA-N 0 0 190.202 1.317 50 30 ADEARN C[C@@]1(C=O)COc2ccccc21 143660813 344020922 /nfs/dbraw/zinc/02/09/22/344020922.db2.gz NNJBTIIOAFIUKT-SNVBAGLBSA-N 0 0 162.188 1.536 50 30 ADEARN C[C@]1(C=O)COc2ccccc21 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CC(C)(C)OC(=O)NC1CC(C#N)C1 145826463 344036249 /nfs/dbraw/zinc/03/62/49/344036249.db2.gz QCUKEYZJVYABFL-UHFFFAOYSA-N 0 0 196.250 1.813 50 30 ADEARN Cc1noc(-c2ccc(C#N)cc2)n1 146169391 344039337 /nfs/dbraw/zinc/03/93/37/344039337.db2.gz KEANHZPGKNKJFT-UHFFFAOYSA-N 0 0 185.186 1.917 50 30 ADEARN c1cc2ccc(OC[C@H]3CO3)cc2[nH]1 146880071 344042527 /nfs/dbraw/zinc/04/25/27/344042527.db2.gz FNAUUGIPMZMODT-JTQLQIEISA-N 0 0 189.214 1.946 50 30 ADEARN C[C@@H]1CC[C@H]2O[C@H]2C1 147390345 344043571 /nfs/dbraw/zinc/04/35/71/344043571.db2.gz ULPDSNLBZMHGPI-QYNIQEEDSA-N 0 0 112.172 1.574 50 30 ADEARN COc1cc(C)nc(OC)c1C#N 147832037 344045300 /nfs/dbraw/zinc/04/53/00/344045300.db2.gz UAWDKMRDEOZXDX-UHFFFAOYSA-N 0 0 178.191 1.279 50 30 ADEARN Fc1cccc(C[C@@H]2CO2)c1 148344945 344053790 /nfs/dbraw/zinc/05/37/90/344053790.db2.gz DOTDGMYFHRKGJS-SECBINFHSA-N 0 0 152.168 1.767 50 30 ADEARN Fc1cccc(C[C@H]2CO2)c1 148345079 344053842 /nfs/dbraw/zinc/05/38/42/344053842.db2.gz DOTDGMYFHRKGJS-VIFPVBQESA-N 0 0 152.168 1.767 50 30 ADEARN O=CC1(c2ccccc2)COC1 148436205 344054174 /nfs/dbraw/zinc/05/41/74/344054174.db2.gz WTCNCTTVWVSYBL-UHFFFAOYSA-N 0 0 162.188 1.154 50 30 ADEARN CC(C)(O)c1ccc(C#N)c(F)c1 148486942 344054486 /nfs/dbraw/zinc/05/44/86/344054486.db2.gz WYAKQHRMHARNSQ-UHFFFAOYSA-N 0 0 179.194 1.925 50 30 ADEARN COC[C@@H](C)Nc1ccc(C#N)nc1 149319626 344063943 /nfs/dbraw/zinc/06/39/43/344063943.db2.gz UIDYHBVRPVXRSS-MRVPVSSYSA-N 0 0 191.234 1.400 50 30 ADEARN COC[C@H](C)Nc1ccc(C#N)nc1 149319422 344064113 /nfs/dbraw/zinc/06/41/13/344064113.db2.gz UIDYHBVRPVXRSS-QMMMGPOBSA-N 0 0 191.234 1.400 50 30 ADEARN Cc1cc(C#N)cc(NC2CC2)n1 157562548 344109434 /nfs/dbraw/zinc/10/94/34/344109434.db2.gz AFZCVWRAFULNQG-UHFFFAOYSA-N 0 0 173.219 1.836 50 30 ADEARN C#Cc1csc(Br)n1 159737174 344151911 /nfs/dbraw/zinc/15/19/11/344151911.db2.gz JVFLUNNICQIATO-UHFFFAOYSA-N 0 0 188.049 1.887 50 30 ADEARN C[C@]1(C#N)CCC(=O)C1 159952132 344155135 /nfs/dbraw/zinc/15/51/35/344155135.db2.gz OOGKBJYFGKSSNR-ZETCQYMHSA-N 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MZLXAQCGNKZLQA-UHFFFAOYSA-N 0 0 190.177 1.345 50 30 ADEARN C[C@H]1COCC[C@H]1C#N 166868320 344291111 /nfs/dbraw/zinc/29/11/11/344291111.db2.gz KNGCBCDISSWKHZ-BQBZGAKWSA-N 0 0 125.171 1.183 50 30 ADEARN CO/N=C1/CCc2cccnc21 167143410 344298152 /nfs/dbraw/zinc/29/81/52/344298152.db2.gz DLWKWZMJPJWODU-FLIBITNWSA-N 0 0 162.192 1.378 50 30 ADEARN CC(F)(F)CCOS(C)(=O)=O 168605246 344333530 /nfs/dbraw/zinc/33/35/30/344333530.db2.gz GNHJANXAAWJSJU-UHFFFAOYSA-N 0 0 188.195 1.008 50 30 ADEARN C=CCCNC(=O)NC(C)C 169006926 344342207 /nfs/dbraw/zinc/34/22/07/344342207.db2.gz IAIFEYZZOMXQKB-UHFFFAOYSA-N 0 0 156.229 1.270 50 30 ADEARN Cc1nocc1CC#N 169222529 344348943 /nfs/dbraw/zinc/34/89/43/344348943.db2.gz NHAWBTBXIOOVKO-UHFFFAOYSA-N 0 0 122.127 1.049 50 30 ADEARN COC(=O)[C@H](C=O)c1ccc(F)cc1 201215751 344364808 /nfs/dbraw/zinc/36/48/08/344364808.db2.gz UZIDYJSZESLKIT-SECBINFHSA-N 0 0 196.177 1.281 50 30 ADEARN C[Si](C)(C)C#CC1(O)CCOCC1 201247131 344364822 /nfs/dbraw/zinc/36/48/22/344364822.db2.gz NRMCHZPHGJRNPQ-UHFFFAOYSA-N 0 0 198.338 1.409 50 30 in-vitro ADEARN COC(=O)[C@@H](C=O)c1ccc(F)cc1 201215720 344364876 /nfs/dbraw/zinc/36/48/76/344364876.db2.gz UZIDYJSZESLKIT-VIFPVBQESA-N 0 0 196.177 1.281 50 30 ADEARN CC[C@H](C)[C@@H](C=O)OC 202639391 344367293 /nfs/dbraw/zinc/36/72/93/344367293.db2.gz RGNLXKQOCWDZPK-NKWVEPMBSA-N 0 0 130.187 1.246 50 30 ADEARN Cc1cn2c(C#N)c(C)nc2s1 212972718 344380683 /nfs/dbraw/zinc/38/06/83/344380683.db2.gz WXNLQCKCFVEAJN-UHFFFAOYSA-N 0 0 177.232 1.884 50 30 in-vitro ADEARN N#Cc1cc(O)ccc1N1CCCC1 213340991 344381204 /nfs/dbraw/zinc/38/12/04/344381204.db2.gz GUHOLBASZXJIAY-UHFFFAOYSA-N 0 0 188.230 1.864 50 30 ADEARN O=CC1(C(F)F)CCC1 213572758 344381707 /nfs/dbraw/zinc/38/17/07/344381707.db2.gz ZDIXAXQAYLPDBT-UHFFFAOYSA-N 0 0 134.125 1.621 50 30 ADEARN O=C[C@@H]1CC[C@H]2C[C@H]2C1 216310693 344396570 /nfs/dbraw/zinc/39/65/70/344396570.db2.gz POCVPBVIDMXXGU-GJMOJQLCSA-N 0 0 124.183 1.622 50 30 ADEARN N#Cc1ccc2c(n1)CCCC2=O 216663036 344398402 /nfs/dbraw/zinc/39/84/02/344398402.db2.gz DRUKTSLDCFAWHF-UHFFFAOYSA-N 0 0 172.187 1.472 50 30 ADEARN COCC(=O)C#C[Si](C)(C)C 216814838 344399552 /nfs/dbraw/zinc/39/95/52/344399552.db2.gz QQEAQWAJZDPTKA-UHFFFAOYSA-N 0 0 170.284 1.083 50 30 ADEARN C[C@@]1(c2cccc(F)c2)O[C@@H]1C#N 217414343 344401710 /nfs/dbraw/zinc/40/17/10/344401710.db2.gz DJGRJSRRAUSOQH-ZJUUUORDSA-N 0 0 177.178 1.963 50 30 ADEARN C[C@]1(c2cccc(F)c2)O[C@H]1C#N 217414254 344401782 /nfs/dbraw/zinc/40/17/82/344401782.db2.gz DJGRJSRRAUSOQH-VHSXEESVSA-N 0 0 177.178 1.963 50 30 ADEARN C[C@]1(c2cccc(F)c2)O[C@@H]1C#N 217414431 344401810 /nfs/dbraw/zinc/40/18/10/344401810.db2.gz DJGRJSRRAUSOQH-NXEZZACHSA-N 0 0 177.178 1.963 50 30 ADEARN C[C@@]1(c2cccc(F)c2)O[C@H]1C#N 217414184 344401863 /nfs/dbraw/zinc/40/18/63/344401863.db2.gz DJGRJSRRAUSOQH-UWVGGRQHSA-N 0 0 177.178 1.963 50 30 ADEARN COC(OC)c1cccc(C#N)c1 218389484 344411987 /nfs/dbraw/zinc/41/19/87/344411987.db2.gz BTCNYDXETCMMLH-UHFFFAOYSA-N 0 0 177.203 1.850 50 30 ADEARN CC(C)(C=O)[C@H]1CCCCO1 219235826 344421553 /nfs/dbraw/zinc/42/15/53/344421553.db2.gz OQHQZHQRAAQJMN-MRVPVSSYSA-N 0 0 156.225 1.781 50 30 in-vitro ADEARN Cc1c2c(C#N)cccc2nn1C 219432538 344424002 /nfs/dbraw/zinc/42/40/02/344424002.db2.gz TUFXPEPXLYIIGJ-UHFFFAOYSA-N 0 0 171.203 1.753 50 30 ADEARN Cc1c2cccc(C#N)c2nn1C 219432939 344424118 /nfs/dbraw/zinc/42/41/18/344424118.db2.gz GQTUCZLCMGTKIL-UHFFFAOYSA-N 0 0 171.203 1.753 50 30 ADEARN N#Cc1nc(Br)ccc1N 219941872 344429498 /nfs/dbraw/zinc/42/94/98/344429498.db2.gz DHCAVCFMNVWXMV-UHFFFAOYSA-N 0 0 198.023 1.298 50 30 ADEARN N#CCOc1cnc(Cl)nc1 220766614 344434872 /nfs/dbraw/zinc/43/48/72/344434872.db2.gz FXNDYQZMTGZYPI-UHFFFAOYSA-N 0 0 169.571 1.032 50 30 ADEARN N#Cc1nccc(C(F)F)n1 224089526 344465591 /nfs/dbraw/zinc/46/55/91/344465591.db2.gz VBGDEFRFUQRWLW-UHFFFAOYSA-N 0 0 155.107 1.286 50 30 ADEARN N#CC[C@H]1CCCCC12OCCO2 224204513 344466951 /nfs/dbraw/zinc/46/69/51/344466951.db2.gz BILBEGYQLJKWAV-SECBINFHSA-N 0 0 181.235 1.833 50 30 ADEARN N#CC[C@@H]1CCCCC12OCCO2 224204463 344467027 /nfs/dbraw/zinc/46/70/27/344467027.db2.gz BILBEGYQLJKWAV-VIFPVBQESA-N 0 0 181.235 1.833 50 30 ADEARN CC1(C=O)Cc2ccccc2C1 225047906 344475747 /nfs/dbraw/zinc/47/57/47/344475747.db2.gz YYEIMUXAHNWDEA-UHFFFAOYSA-N 0 0 160.216 1.990 50 30 ADEARN CC(C)C[C@@]1(C)O[C@@H]1C#N 225230699 344478312 /nfs/dbraw/zinc/47/83/12/344478312.db2.gz XLTWILJXXFYJSX-HTQZYQBOSA-N 0 0 139.198 1.714 50 30 ADEARN CC(C)C[C@@]1(C)O[C@H]1C#N 225230624 344478378 /nfs/dbraw/zinc/47/83/78/344478378.db2.gz XLTWILJXXFYJSX-JGVFFNPUSA-N 0 0 139.198 1.714 50 30 ADEARN CC(C)C[C@]1(C)O[C@@H]1C#N 225230735 344478598 /nfs/dbraw/zinc/47/85/98/344478598.db2.gz XLTWILJXXFYJSX-SFYZADRCSA-N 0 0 139.198 1.714 50 30 ADEARN CC(C)C[C@]1(C)O[C@H]1C#N 225230663 344478714 /nfs/dbraw/zinc/47/87/14/344478714.db2.gz XLTWILJXXFYJSX-YUMQZZPRSA-N 0 0 139.198 1.714 50 30 ADEARN Cc1cc([N+](=O)[O-])c(C#N)cc1N 225503889 344482482 /nfs/dbraw/zinc/48/24/82/344482482.db2.gz RFDGPPOWEUHVOA-UHFFFAOYSA-N 0 0 177.163 1.357 50 30 in-vitro ADEARN C#Cc1ccc(OC)c(F)c1F 231552608 344654164 /nfs/dbraw/zinc/65/41/64/344654164.db2.gz JFMROCFXMDXACL-UHFFFAOYSA-N 0 0 168.142 1.955 50 30 ADEARN N#Cc1occc1Br 232451877 344677423 /nfs/dbraw/zinc/67/74/23/344677423.db2.gz PKBHDRWOPSSOIV-UHFFFAOYSA-N 0 0 171.981 1.914 50 30 ADEARN C#CC[C@@](C)(O)c1cccnc1 235419254 344748872 /nfs/dbraw/zinc/74/88/72/344748872.db2.gz FYQPOOSNURAQBR-SNVBAGLBSA-N 0 0 161.204 1.312 50 30 ADEARN N#Cc1ccc(Cc2ncno2)cc1 236243008 344778414 /nfs/dbraw/zinc/77/84/14/344778414.db2.gz JPAHEIUTQXGQNI-UHFFFAOYSA-N 0 0 185.186 1.532 50 30 ADEARN N#Cc1ccc(NCCCCO)cn1 236505532 344786932 /nfs/dbraw/zinc/78/69/32/344786932.db2.gz DIAMIXDCSYNMGV-UHFFFAOYSA-N 0 0 191.234 1.138 50 30 ADEARN CNc1snc(Cl)c1C#N 238362154 344803140 /nfs/dbraw/zinc/80/31/40/344803140.db2.gz HYYWNQGVDWZZNJ-UHFFFAOYSA-N 0 0 173.628 1.710 50 30 ADEARN COc1ccccc1OCC#CC[NH3+] 238360029 344803157 /nfs/dbraw/zinc/80/31/57/344803157.db2.gz MQUPXNCCWOVENX-UHFFFAOYSA-N 0 0 191.230 1.036 50 30 ADEARN C[C@]1(Br)C[C@@H]1C=O 238453306 344807422 /nfs/dbraw/zinc/80/74/22/344807422.db2.gz BDOOUUOWYSFVTA-UHNVWZDZSA-N 0 0 163.014 1.359 50 30 in-vitro ADEARN Cc1cc(Br)c(C#N)n1C 238454881 344807453 /nfs/dbraw/zinc/80/74/53/344807453.db2.gz RQDNTEQSLSUUEU-UHFFFAOYSA-N 0 0 199.051 1.968 50 30 ADEARN C[C@]1(Br)C[C@H]1C=O 238453358 344807497 /nfs/dbraw/zinc/80/74/97/344807497.db2.gz BDOOUUOWYSFVTA-WHFBIAKZSA-N 0 0 163.014 1.359 50 30 in-vitro ADEARN Cc1cc(O)cc(C)c1OCC#N 238477416 344808500 /nfs/dbraw/zinc/80/85/00/344808500.db2.gz MNBHIOYYQWAMOZ-UHFFFAOYSA-N 0 0 177.203 1.911 50 30 ADEARN Cc1cc2cnc(C#N)nc2[nH]1 238514565 344810071 /nfs/dbraw/zinc/81/00/71/344810071.db2.gz WHGBOURSIDYYMP-UHFFFAOYSA-N 0 0 158.164 1.138 50 30 ADEARN Cc1c[nH]c2ncnc(C#N)c12 238557944 344812906 /nfs/dbraw/zinc/81/29/06/344812906.db2.gz LTOMWSWQWHIXIS-UHFFFAOYSA-N 0 0 158.164 1.138 50 30 ADEARN N#Cc1c(N)ccnc1Br 238656326 344817411 /nfs/dbraw/zinc/81/74/11/344817411.db2.gz XHWJNDSBHZYJQQ-UHFFFAOYSA-N 0 0 198.023 1.298 50 30 ADEARN Cc1c(C(Cl)=NO)cnn1C 242548259 344824963 /nfs/dbraw/zinc/82/49/63/344824963.db2.gz LFYZLWGGLSQRLW-UHFFFAOYSA-N 0 0 173.603 1.103 50 30 ADEARN C[C@H]1C[C@@H](C#N)C[C@@H](C)O1 250887687 344842868 /nfs/dbraw/zinc/84/28/68/344842868.db2.gz AQIPGWQPFWJPAO-JIGDXULJSA-N 0 0 139.198 1.714 50 30 ADEARN C[C@H]1C[C@H](C#N)C[C@@H](C)O1 250887690 344842870 /nfs/dbraw/zinc/84/28/70/344842870.db2.gz AQIPGWQPFWJPAO-RNLVFQAGSA-N 0 0 139.198 1.714 50 30 ADEARN CC(=O)Nc1cccc(C(C)=NO)c1 252368889 344893720 /nfs/dbraw/zinc/89/37/20/344893720.db2.gz ZZCYPMNOIVNFHS-UHFFFAOYSA-N 0 0 192.218 1.843 50 30 ADEARN Cc1ccc(C=NO)cc1 252370129 344894425 /nfs/dbraw/zinc/89/44/25/344894425.db2.gz SRNDYVBEUZSFEZ-UHFFFAOYSA-N 0 0 135.166 1.803 50 30 ADEARN ON=Cc1ccc(-n2cccn2)cc1 252390647 344894495 /nfs/dbraw/zinc/89/44/95/344894495.db2.gz HKBDXDPAXSDIBA-UHFFFAOYSA-N 0 0 187.202 1.680 50 30 ADEARN CCOc1cc(C=NO)ccc1O 252369908 344894633 /nfs/dbraw/zinc/89/46/33/344894633.db2.gz AZAMLLOELYKGDG-UHFFFAOYSA-N 0 0 181.191 1.599 50 30 ADEARN C[C@H]1CCCC(=NNC(N)=S)C1 252447270 344897136 /nfs/dbraw/zinc/89/71/36/344897136.db2.gz HYTSSRJLTXZVAJ-LURJTMIESA-N 0 0 185.296 1.386 50 30 ADEARN CC1(C)CC(=O)C(=NO)C(=NO)C1 252463746 344897896 /nfs/dbraw/zinc/89/78/96/344897896.db2.gz YFSCVZVLHXMHFB-UHFFFAOYSA-N 0 0 184.195 1.036 50 30 ADEARN CN(C)C=Nc1ccccc1C#N 253388791 344934133 /nfs/dbraw/zinc/93/41/33/344934133.db2.gz DZVOLCHPUOIJJV-UHFFFAOYSA-N 0 0 173.219 1.780 50 30 ADEARN Cc1cccc(C=NO)n1 253476029 344934316 /nfs/dbraw/zinc/93/43/16/344934316.db2.gz OIKGFMHISSQNRL-UHFFFAOYSA-N 0 0 136.154 1.198 50 30 ADEARN CC(=NO)c1ccc2c(c1)CCO2 254381017 344935391 /nfs/dbraw/zinc/93/53/91/344935391.db2.gz RAEPYEDOZKENTI-UHFFFAOYSA-N 0 0 177.203 1.820 50 30 ADEARN CCC(=NO)c1ccc(O)cc1 254301501 344935460 /nfs/dbraw/zinc/93/54/60/344935460.db2.gz PKYVORCYLUSKQL-UHFFFAOYSA-N 0 0 165.192 1.981 50 30 ADEARN CC(=NO)c1ccc2[nH]c(=O)[nH]c2c1 254397339 344935835 /nfs/dbraw/zinc/93/58/35/344935835.db2.gz DVHWMURJSSFXRW-UHFFFAOYSA-N 0 0 191.190 1.054 50 30 ADEARN Cc1[nH+]c(C=N[O-])c2ccccn12 254507331 344936006 /nfs/dbraw/zinc/93/60/06/344936006.db2.gz KSZYIVQTUFQZEG-UHFFFAOYSA-N 0 0 175.191 1.451 50 30 ADEARN CN(C)N=Cc1ccc([N+](=O)[O-])cc1 254513403 344936029 /nfs/dbraw/zinc/93/60/29/344936029.db2.gz IPBHNKLEYSNEBU-UHFFFAOYSA-N 0 0 193.206 1.490 50 30 ADEARN CC(=NO)c1ccc(NC(N)=O)cc1 254594471 344936133 /nfs/dbraw/zinc/93/61/33/344936133.db2.gz SNNLVQCUGUDPIN-UHFFFAOYSA-N 0 0 193.206 1.375 50 30 ADEARN C1C[C@@H]2[C@@H]3[C@@H]1[C@@H]1[C@@H]4O[C@@H]4[C@H]2[C@@H]13 257357060 344942142 /nfs/dbraw/zinc/94/21/42/344942142.db2.gz LVUSYDBNFBHXAG-KHANRBQJSA-N 0 0 148.205 1.286 50 30 ADEARN CC(C)(C#N)c1ncccn1 259236446 344947840 /nfs/dbraw/zinc/94/78/40/344947840.db2.gz PLZCBGHQYSALLP-UHFFFAOYSA-N 0 0 147.181 1.278 50 30 ADEARN Cc1cc([N+](=O)[O-])sc1C#N 260764899 344953522 /nfs/dbraw/zinc/95/35/22/344953522.db2.gz NCNUYCDICIQZIB-UHFFFAOYSA-N 0 0 168.177 1.836 50 30 ADEARN Cc1cc([N+](=O)[O-])c(C#N)n1C 261493615 344956314 /nfs/dbraw/zinc/95/63/14/344956314.db2.gz FYBBNIQIJUSXFZ-UHFFFAOYSA-N 0 0 165.152 1.113 50 30 ADEARN Cc1cc(Cl)c(C#N)n1C 261493651 344956419 /nfs/dbraw/zinc/95/64/19/344956419.db2.gz GOUZOMYZHVVEGV-UHFFFAOYSA-N 0 0 154.600 1.859 50 30 in-vitro ADEARN C#CCCCOc1ncccc1C#N 263625186 344956939 /nfs/dbraw/zinc/95/69/39/344956939.db2.gz XNVGTGBAHILYIU-UHFFFAOYSA-N 0 0 186.214 1.745 50 30 ADEARN CC[C@H](C)[C@@]1(C)O[C@@H]1C#N 306150540 345039405 /nfs/dbraw/zinc/03/94/05/345039405.db2.gz CYMIQIJZUJXFKI-XLPZGREQSA-N 0 0 139.198 1.714 50 30 ADEARN CC[C@H](C)[C@]1(C)O[C@@H]1C#N 306150538 345039493 /nfs/dbraw/zinc/03/94/93/345039493.db2.gz CYMIQIJZUJXFKI-RNJXMRFFSA-N 0 0 139.198 1.714 50 30 ADEARN CC[C@H](C)[C@]1(C)O[C@H]1C#N 306150536 345039613 /nfs/dbraw/zinc/03/96/13/345039613.db2.gz CYMIQIJZUJXFKI-FXQIFTODSA-N 0 0 139.198 1.714 50 30 ADEARN CC[C@H](C)[C@@]1(C)O[C@H]1C#N 306150534 345039822 /nfs/dbraw/zinc/03/98/22/345039822.db2.gz CYMIQIJZUJXFKI-BIIVOSGPSA-N 0 0 139.198 1.714 50 30 ADEARN N#C[C@H]1O[C@@]12CCc1ccccc12 306151344 345040680 /nfs/dbraw/zinc/04/06/80/345040680.db2.gz AUBRMGLWPVUANJ-GHMZBOCLSA-N 0 0 171.199 1.750 50 30 ADEARN N#C[C@@H]1O[C@]12CCc1ccccc12 306151348 345040689 /nfs/dbraw/zinc/04/06/89/345040689.db2.gz AUBRMGLWPVUANJ-QWRGUYRKSA-N 0 0 171.199 1.750 50 30 ADEARN N#C[C@H]1O[C@]12CCc1ccccc12 306151346 345040717 /nfs/dbraw/zinc/04/07/17/345040717.db2.gz AUBRMGLWPVUANJ-MNOVXSKESA-N 0 0 171.199 1.750 50 30 ADEARN N#C[C@@H]1O[C@@]12CCc1ccccc12 306151350 345040915 /nfs/dbraw/zinc/04/09/15/345040915.db2.gz AUBRMGLWPVUANJ-WDEREUQCSA-N 0 0 171.199 1.750 50 30 ADEARN O=CC1CCC2(CC1)COC2 306162712 345053826 /nfs/dbraw/zinc/05/38/26/345053826.db2.gz WKWIPEBABZZMGO-UHFFFAOYSA-N 0 0 154.209 1.392 50 30 in-vitro ADEARN Cc1cc(C#N)cc(F)n1 306185803 345076186 /nfs/dbraw/zinc/07/61/86/345076186.db2.gz ABSSKFJMJLYLLC-UHFFFAOYSA-N 0 0 136.129 1.401 50 30 in-vitro ADEARN C=CCC1(CO)CCOCC1 306284733 345168791 /nfs/dbraw/zinc/16/87/91/345168791.db2.gz BWTNRHHIPYDIMC-UHFFFAOYSA-N 0 0 156.225 1.352 50 30 in-vitro ADEARN COc1ccccc1[C@]1(C)O[C@H]1C#N 306296135 345177282 /nfs/dbraw/zinc/17/72/82/345177282.db2.gz BYTSPOZCECMTGV-QWRGUYRKSA-N 0 0 189.214 1.833 50 30 ADEARN COc1ccccc1[C@]1(C)O[C@@H]1C#N 306296128 345177285 /nfs/dbraw/zinc/17/72/85/345177285.db2.gz BYTSPOZCECMTGV-MNOVXSKESA-N 0 0 189.214 1.833 50 30 ADEARN COc1ccccc1[C@@]1(C)O[C@@H]1C#N 306296122 345177387 /nfs/dbraw/zinc/17/73/87/345177387.db2.gz BYTSPOZCECMTGV-GHMZBOCLSA-N 0 0 189.214 1.833 50 30 ADEARN COc1ccccc1[C@@]1(C)O[C@H]1C#N 306296142 345177550 /nfs/dbraw/zinc/17/75/50/345177550.db2.gz BYTSPOZCECMTGV-WDEREUQCSA-N 0 0 189.214 1.833 50 30 ADEARN CC[C@]1(C(C)C)O[C@@H]1C#N 306305553 345185241 /nfs/dbraw/zinc/18/52/41/345185241.db2.gz DNQDYRHDMLCDTQ-HTQZYQBOSA-N 0 0 139.198 1.714 50 30 ADEARN CC[C@]1(C(C)C)O[C@H]1C#N 306305555 345185488 /nfs/dbraw/zinc/18/54/88/345185488.db2.gz DNQDYRHDMLCDTQ-JGVFFNPUSA-N 0 0 139.198 1.714 50 30 ADEARN CC[C@@]1(C(C)C)O[C@H]1C#N 306305560 345185508 /nfs/dbraw/zinc/18/55/08/345185508.db2.gz DNQDYRHDMLCDTQ-YUMQZZPRSA-N 0 0 139.198 1.714 50 30 ADEARN CC[C@@]1(C(C)C)O[C@@H]1C#N 306305557 345185517 /nfs/dbraw/zinc/18/55/17/345185517.db2.gz DNQDYRHDMLCDTQ-SFYZADRCSA-N 0 0 139.198 1.714 50 30 ADEARN C=CCC1(C=O)CCOCC1 306400196 345261527 /nfs/dbraw/zinc/26/15/27/345261527.db2.gz AGVBKRKJXDGXCF-UHFFFAOYSA-N 0 0 154.209 1.558 50 30 ADEARN C#Cc1cnc(OC(F)(F)F)cn1 306423405 345280238 /nfs/dbraw/zinc/28/02/38/345280238.db2.gz BKEPMGXOOFEYSZ-UHFFFAOYSA-N 0 0 188.108 1.357 50 30 in-vitro ADEARN N#CC1CCN(c2nccs2)CC1 306463599 345323423 /nfs/dbraw/zinc/32/34/23/345323423.db2.gz IGSULKASSJAYKN-UHFFFAOYSA-N 0 0 193.275 1.883 50 30 ADEARN C#Cc1cc(OC)ns1 306532865 345405311 /nfs/dbraw/zinc/40/53/11/345405311.db2.gz GWACQMHWGFZKHH-UHFFFAOYSA-N 0 0 139.179 1.133 50 30 ADEARN CCC1(CC)O[C@H]1C#N 306706814 345560533 /nfs/dbraw/zinc/56/05/33/345560533.db2.gz KLLDKKNQCGRCJL-LURJTMIESA-N 0 0 125.171 1.468 50 30 ADEARN CCC1(CC)O[C@@H]1C#N 306706815 345560700 /nfs/dbraw/zinc/56/07/00/345560700.db2.gz KLLDKKNQCGRCJL-ZCFIWIBFSA-N 0 0 125.171 1.468 50 30 ADEARN N/C(CC1CC(F)(F)C1)=N\O 306746042 345588639 /nfs/dbraw/zinc/58/86/39/345588639.db2.gz IPVPBTPUXYIZQE-UHFFFAOYSA-N 0 0 164.155 1.168 50 30 ADEARN CC1(C)CC2(CO2)C1 306967620 345724355 /nfs/dbraw/zinc/72/43/55/345724355.db2.gz NGLJGZDHFARIII-UHFFFAOYSA-N 0 0 112.172 1.575 50 30 ADEARN CC1CCC2(CC1)O[C@@H]2C#N 307040418 345772175 /nfs/dbraw/zinc/77/21/75/345772175.db2.gz MICBOKJJOSJWOJ-QJAFJHJLSA-N 0 0 151.209 1.858 50 30 ADEARN CC1CCC2(CC1)O[C@H]2C#N 307040415 345772522 /nfs/dbraw/zinc/77/25/22/345772522.db2.gz MICBOKJJOSJWOJ-MGURRDGZSA-N 0 0 151.209 1.858 50 30 ADEARN CCn1cc([C@@H]2OCC[C@H]2C=O)cn1 307184984 345873200 /nfs/dbraw/zinc/87/32/00/345873200.db2.gz RIDOSDPPBSIIHZ-WCBMZHEXSA-N 0 0 194.234 1.180 50 30 ADEARN C[C@@H]1CCCC[C@@]12O[C@@H]2C#N 307191782 345877113 /nfs/dbraw/zinc/87/71/13/345877113.db2.gz BHXQVHJVMDGARN-IWSPIJDZSA-N 0 0 151.209 1.858 50 30 ADEARN C[C@@H]1CCCC[C@]12O[C@@H]2C#N 307191781 345877410 /nfs/dbraw/zinc/87/74/10/345877410.db2.gz BHXQVHJVMDGARN-HLTSFMKQSA-N 0 0 151.209 1.858 50 30 ADEARN N#CCc1c([N+](=O)[O-])ccc(F)c1F 307355906 345991203 /nfs/dbraw/zinc/99/12/03/345991203.db2.gz WRERSTZKCSSQIT-UHFFFAOYSA-N 0 0 198.128 1.939 50 30 ADEARN CC(C)(C)[C@@]1(C)O[C@@H]1C#N 307376132 346003685 /nfs/dbraw/zinc/00/36/85/346003685.db2.gz VESCPZYUACEXSK-SVRRBLITSA-N 0 0 139.198 1.714 50 30 ADEARN CC(C)(C)[C@]1(C)O[C@H]1C#N 307376130 346003716 /nfs/dbraw/zinc/00/37/16/346003716.db2.gz VESCPZYUACEXSK-POYBYMJQSA-N 0 0 139.198 1.714 50 30 ADEARN CC(C)(C)[C@@]1(C)O[C@H]1C#N 307376134 346003719 /nfs/dbraw/zinc/00/37/19/346003719.db2.gz VESCPZYUACEXSK-XPUUQOCRSA-N 0 0 139.198 1.714 50 30 ADEARN CC(C)(C)[C@]1(C)O[C@@H]1C#N 307376128 346003842 /nfs/dbraw/zinc/00/38/42/346003842.db2.gz VESCPZYUACEXSK-HTRCEHHLSA-N 0 0 139.198 1.714 50 30 ADEARN C[C@@]1(c2ccc(F)cc2)O[C@@H]1C#N 307396698 346015704 /nfs/dbraw/zinc/01/57/04/346015704.db2.gz SHJHDSPOGFHUPB-ZJUUUORDSA-N 0 0 177.178 1.963 50 30 ADEARN C[C@]1(c2ccc(F)cc2)O[C@@H]1C#N 307396695 346015894 /nfs/dbraw/zinc/01/58/94/346015894.db2.gz SHJHDSPOGFHUPB-NXEZZACHSA-N 0 0 177.178 1.963 50 30 ADEARN C[C@@]1(c2ccc(F)cc2)O[C@H]1C#N 307396696 346015949 /nfs/dbraw/zinc/01/59/49/346015949.db2.gz SHJHDSPOGFHUPB-UWVGGRQHSA-N 0 0 177.178 1.963 50 30 ADEARN C[C@]1(c2ccc(F)cc2)O[C@H]1C#N 307396697 346016019 /nfs/dbraw/zinc/01/60/19/346016019.db2.gz SHJHDSPOGFHUPB-VHSXEESVSA-N 0 0 177.178 1.963 50 30 ADEARN C#C[C@H]1CC[C@H](O)CC1 307512414 346083672 /nfs/dbraw/zinc/08/36/72/346083672.db2.gz XZDCGONRANCJLK-ZKCHVHJHSA-N 0 0 124.183 1.171 50 30 ADEARN C[C@@H]1CCC[C@@]2(C1)O[C@@H]2C#N 307564515 346115030 /nfs/dbraw/zinc/11/50/30/346115030.db2.gz DJYVTFKPAXBEGJ-HLTSFMKQSA-N 0 0 151.209 1.858 50 30 ADEARN C[C@@H]1CCC[C@]2(C1)O[C@@H]2C#N 307564521 346115095 /nfs/dbraw/zinc/11/50/95/346115095.db2.gz DJYVTFKPAXBEGJ-IWSPIJDZSA-N 0 0 151.209 1.858 50 30 ADEARN C[C@@H]1CCC[C@]2(C1)O[C@H]2C#N 307564518 346115111 /nfs/dbraw/zinc/11/51/11/346115111.db2.gz DJYVTFKPAXBEGJ-HRDYMLBCSA-N 0 0 151.209 1.858 50 30 ADEARN C[C@@H]1CCC[C@@]2(C1)O[C@H]2C#N 307564524 346115166 /nfs/dbraw/zinc/11/51/66/346115166.db2.gz DJYVTFKPAXBEGJ-VGMNWLOBSA-N 0 0 151.209 1.858 50 30 ADEARN C[C@]1(c2ccccc2F)O[C@H]1C#N 307677872 346177784 /nfs/dbraw/zinc/17/77/84/346177784.db2.gz MRWVAIIDQIPNLV-VHSXEESVSA-N 0 0 177.178 1.963 50 30 ADEARN C[C@]1(c2ccccc2F)O[C@@H]1C#N 307677870 346178011 /nfs/dbraw/zinc/17/80/11/346178011.db2.gz MRWVAIIDQIPNLV-NXEZZACHSA-N 0 0 177.178 1.963 50 30 ADEARN C[C@@]1(c2ccccc2F)O[C@@H]1C#N 307677873 346178056 /nfs/dbraw/zinc/17/80/56/346178056.db2.gz MRWVAIIDQIPNLV-ZJUUUORDSA-N 0 0 177.178 1.963 50 30 ADEARN CC(Cn1nc(C)cc1C)=NO 379078012 346489327 /nfs/dbraw/zinc/48/93/27/346489327.db2.gz SMSZXJUIBZVLLN-UHFFFAOYSA-N 0 0 167.212 1.350 50 30 ADEARN N#CCOc1cccn2c(C#N)cnc12 379850392 346529284 /nfs/dbraw/zinc/52/92/84/346529284.db2.gz IVPJTKRBCOHUSP-UHFFFAOYSA-N 0 0 198.185 1.108 50 30 ADEARN C[C@@H](C#N)NC(=O)CCC1CC1 388380021 346551072 /nfs/dbraw/zinc/55/10/72/346551072.db2.gz LIVLIQOQYNDHHM-ZETCQYMHSA-N 0 0 166.224 1.205 50 30 ADEARN CO[C@@H](Cn1cc(C#N)cn1)C1CC1 400111731 346600678 /nfs/dbraw/zinc/60/06/78/346600678.db2.gz GDAHRDKRYJZXII-JTQLQIEISA-N 0 0 191.234 1.180 50 30 ADEARN CO[C@H](Cn1cc(C#N)cn1)C1CC1 400111732 346600816 /nfs/dbraw/zinc/60/08/16/346600816.db2.gz GDAHRDKRYJZXII-SNVBAGLBSA-N 0 0 191.234 1.180 50 30 ADEARN C#CC(=O)CN(C)C(=O)OC(C)(C)C 405480016 346666851 /nfs/dbraw/zinc/66/68/51/346666851.db2.gz HANRKFJJWBZROT-UHFFFAOYSA-N 0 0 197.234 1.056 50 30 ADEARN Cc1cc(-c2cccnc2)nn1CC#N 409443000 346708485 /nfs/dbraw/zinc/70/84/85/346708485.db2.gz FHMLMYCFRZACEH-UHFFFAOYSA-N 0 0 198.229 1.777 50 30 ADEARN N#CCn1ccc(-c2ccncc2)n1 409443947 346708974 /nfs/dbraw/zinc/70/89/74/346708974.db2.gz XDWKEXAOFVJTNC-UHFFFAOYSA-N 0 0 184.202 1.469 50 30 ADEARN COC(=O)[C@H]1CC[C@H](C#N)CC1 498035711 346709164 /nfs/dbraw/zinc/70/91/64/346709164.db2.gz CKMQWNDVUWBSKV-ZKCHVHJHSA-N 0 0 167.208 1.489 50 30 ADEARN N#Cc1nc(OC(F)F)ccc1F 575629066 346718925 /nfs/dbraw/zinc/71/89/25/346718925.db2.gz VAHLZZLNKYZGGW-UHFFFAOYSA-N 0 0 188.108 1.694 50 30 ADEARN C#CC1(O)CCC(F)(F)CC1 584616659 346729862 /nfs/dbraw/zinc/72/98/62/346729862.db2.gz VIYXTSQEIPRJEZ-UHFFFAOYSA-N 0 0 160.163 1.560 50 30 ADEARN O=CC1([C@@H]2CCCCO2)CCC1 584880086 346747029 /nfs/dbraw/zinc/74/70/29/346747029.db2.gz KUINUQYYAOFCER-VIFPVBQESA-N 0 0 168.236 1.925 50 30 ADEARN CC(C)(O)C#Cc1ccc(C#N)cn1 585143575 346755847 /nfs/dbraw/zinc/75/58/47/346755847.db2.gz CEQFUMBHHOZEJN-UHFFFAOYSA-N 0 0 186.214 1.076 50 30 ADEARN COC(=O)C(=CO)c1ccccc1F 601008709 346918065 /nfs/dbraw/zinc/91/80/65/346918065.db2.gz YGPIWPCHSUOSLM-QMMMGPOBSA-N 0 0 196.177 1.281 50 30 ADEARN COC(=O)C(=CO)c1ccccc1F 601008708 346918267 /nfs/dbraw/zinc/91/82/67/346918267.db2.gz YGPIWPCHSUOSLM-MRVPVSSYSA-N 0 0 196.177 1.281 50 30 ADEARN Cc1ccnc(/N=C/N(C)C)c1C#N 602993623 346949852 /nfs/dbraw/zinc/94/98/52/346949852.db2.gz AGVKENADJOFRKW-NTUHNPAUSA-N 0 0 188.234 1.483 50 30 ADEARN COc1cccc(/C(C)=N/N)c1F 606241679 346974281 /nfs/dbraw/zinc/97/42/81/346974281.db2.gz VDRCJTUDWRESEW-WUXMJOGZSA-N 0 0 182.198 1.517 50 30 ADEARN CC(C)=Nc1[nH]nc2ncncc12 616567891 347095184 /nfs/dbraw/zinc/09/51/84/347095184.db2.gz DRPZAHIUVCIVKG-UHFFFAOYSA-N 0 0 175.195 1.465 50 30 ADEARN C#CCCOCCC(=O)OC(C)(C)C 616568241 347095675 /nfs/dbraw/zinc/09/56/75/347095675.db2.gz NXVOMDPNTSWTMT-UHFFFAOYSA-N 0 0 198.262 1.758 50 30 ADEARN COC[C@H](O)CC#C[Si](C)(C)C 616583417 347106028 /nfs/dbraw/zinc/10/60/28/347106028.db2.gz ZZIFHUXBJAXWHT-SECBINFHSA-N 0 0 186.327 1.265 50 30 ADEARN COC[C@@H](O)CC#C[Si](C)(C)C 616583446 347106111 /nfs/dbraw/zinc/10/61/11/347106111.db2.gz ZZIFHUXBJAXWHT-VIFPVBQESA-N 0 0 186.327 1.265 50 30 ADEARN CC(C)(O)C#C[C@H](O)c1cccs1 77090 351269061 /nfs/dbraw/zinc/26/90/61/351269061.db2.gz GLKXYCGSGUUJPS-QMMMGPOBSA-N 0 0 196.271 1.556 50 30 ADEARN CC(C)(O)C#CC1(O)CCCC1 93854 351269068 /nfs/dbraw/zinc/26/90/68/351269068.db2.gz HTZKJXWNKVXQDU-UHFFFAOYSA-N 0 0 168.236 1.066 50 30 ADEARN CC(C)(O)C(=O)/C=C/c1ccco1 69547 351269163 /nfs/dbraw/zinc/26/91/63/351269163.db2.gz KXGKDYVPFWTTGA-AATRIKPKSA-N 0 0 180.203 1.633 50 30 ADEARN CC(C)(O)C#Cc1ccccn1 76475 351269297 /nfs/dbraw/zinc/26/92/97/351269297.db2.gz YBUWIVMOMHEALF-UHFFFAOYSA-N 0 0 161.204 1.204 50 30 biogenic ADEARN CC(C)(O)C#C[C@@H](O)c1cccs1 77094 351269602 /nfs/dbraw/zinc/26/96/02/351269602.db2.gz GLKXYCGSGUUJPS-MRVPVSSYSA-N 0 0 196.271 1.556 50 30 ADEARN SCc1nc2ccccc2[nH]1 127800 351270325 /nfs/dbraw/zinc/27/03/25/351270325.db2.gz XGIDEUICZZXBFQ-UHFFFAOYSA-N 0 0 164.233 1.993 50 30 in-vitro ADEARN ON=C1CCSCC1 158455 351271526 /nfs/dbraw/zinc/27/15/26/351271526.db2.gz XWSBAVVPGULZOY-UHFFFAOYSA-N 0 0 131.200 1.344 50 30 in-vitro ADEARN CC(C)(O)C#Cc1cccs1 202631 351273095 /nfs/dbraw/zinc/27/30/95/351273095.db2.gz RINFNNPKZZYICS-UHFFFAOYSA-N 0 0 166.245 1.871 50 30 ADEARN CC(C)(NO)/C(=N/[O-])c1ccccn1 370687 351276974 /nfs/dbraw/zinc/27/69/74/351276974.db2.gz GETGXFNGHOIABB-DHZHZOJOSA-N 0 0 195.222 1.017 50 30 ADEARN SCc1ccco1 388704 351277057 /nfs/dbraw/zinc/27/70/57/351277057.db2.gz ZFFTZDQKIXPDAF-UHFFFAOYSA-N 0 0 114.169 1.709 50 30 endogenous,in-man ADEARN N#Cc1ccc2c(c1)OCO2 388101 351277171 /nfs/dbraw/zinc/27/71/71/351277171.db2.gz PKRWWZCDLJSJIF-UHFFFAOYSA-N 0 0 147.133 1.287 50 30 in-vitro ADEARN CCOc1ccc(C#N)cc1OC 365890 351277294 /nfs/dbraw/zinc/27/72/94/351277294.db2.gz RSQBGXAHUGQQNQ-UHFFFAOYSA-N 0 0 177.203 1.966 50 30 ADEARN N#Cc1ccc([O-])cc1C#N 391089 351277565 /nfs/dbraw/zinc/27/75/65/351277565.db2.gz FTVOPKROFUTOKY-UHFFFAOYSA-N 0 0 144.133 1.136 50 30 in-vitro ADEARN C[C@@](C#N)(Cc1ccccc1)C(N)=O 390809 351277665 /nfs/dbraw/zinc/27/76/65/351277665.db2.gz KYMSWABNHRDGDX-NSHDSACASA-N 0 0 188.230 1.244 50 30 ADEARN N#CCc1ccc(C#N)cc1 403450 351278845 /nfs/dbraw/zinc/27/88/45/351278845.db2.gz QILKKAFYAFEWGU-UHFFFAOYSA-N 0 0 142.161 1.624 50 30 in-vitro ADEARN CC(C)(O)c1ccc(C#N)cc1 401998 351279102 /nfs/dbraw/zinc/27/91/02/351279102.db2.gz FJDCEKDPEOIGEJ-UHFFFAOYSA-N 0 0 161.204 1.786 50 30 in-vitro ADEARN CCOc1ccccc1C#N 409265 351280139 /nfs/dbraw/zinc/28/01/39/351280139.db2.gz DXTLCLWOCYLDHL-UHFFFAOYSA-N 0 0 147.177 1.957 50 30 in-vitro ADEARN COc1cccc(C#N)c1 406938 351280301 /nfs/dbraw/zinc/28/03/01/351280301.db2.gz KLXSUMLEPNAZFK-UHFFFAOYSA-N 0 0 133.150 1.567 50 30 ADEARN CCOc1ccc(C#N)cc1 409264 351280407 /nfs/dbraw/zinc/28/04/07/351280407.db2.gz PJRLUGQMEZZDIY-UHFFFAOYSA-N 0 0 147.177 1.957 50 30 in-vitro ADEARN C#CCn1c(=O)oc2ccccc21 405813 351280433 /nfs/dbraw/zinc/28/04/33/351280433.db2.gz BMKFKTFCOJPUGR-UHFFFAOYSA-N 0 0 173.171 1.228 50 30 ADEARN CC(C)CC=O 896832 351281989 /nfs/dbraw/zinc/28/19/89/351281989.db2.gz YGHRJJRRZDOVPD-UHFFFAOYSA-N 0 0 86.134 1.231 50 30 endogenous,in-man ADEARN c1coc(COC[C@H]2CO2)c1 586611 351282066 /nfs/dbraw/zinc/28/20/66/351282066.db2.gz RUGWIVARLJMKDM-QMMMGPOBSA-N 0 0 154.165 1.195 50 30 in-vitro ADEARN ON=C1CCCC1 967469 351283352 /nfs/dbraw/zinc/28/33/52/351283352.db2.gz YGNXYFLJZILPEK-UHFFFAOYSA-N 0 0 99.133 1.391 50 30 in-vitro ADEARN c1ccc([C@H]2CO2)cc1 901249 351283427 /nfs/dbraw/zinc/28/34/27/351283427.db2.gz AWMVMTVKBNGEAK-MRVPVSSYSA-N 0 0 120.151 1.758 50 30 biogenic,in-vitro ADEARN CC[C@@H](C)C=O 901301 351283437 /nfs/dbraw/zinc/28/34/37/351283437.db2.gz BYGQBDHUGHBGMD-RXMQYKEDSA-N 0 0 86.134 1.231 50 30 endogenous,in-man ADEARN c1ccc(OC[C@@H]2CO2)cc1 1462352 351286480 /nfs/dbraw/zinc/28/64/80/351286480.db2.gz FQYUMYWMJTYZTK-SECBINFHSA-N 0 0 150.177 1.464 50 30 in-vitro ADEARN c1ccc(OC[C@H]2CO2)cc1 1462351 351286566 /nfs/dbraw/zinc/28/65/66/351286566.db2.gz FQYUMYWMJTYZTK-VIFPVBQESA-N 0 0 150.177 1.464 50 30 in-vitro ADEARN N#CC(Cl)(Cl)C#N 1575576 351288192 /nfs/dbraw/zinc/28/81/92/351288192.db2.gz NCWGPYPDPWOJKC-UHFFFAOYSA-N 0 0 134.953 1.207 50 30 ADEARN N#CCCSCCC#N 1577135 351288361 /nfs/dbraw/zinc/28/83/61/351288361.db2.gz NDVLTZFQVDXFAN-UHFFFAOYSA-N 0 0 140.211 1.547 50 30 ADEARN CC(C)C[C@H]1CO1 1598469 351289254 /nfs/dbraw/zinc/28/92/54/351289254.db2.gz YXIOECOAAMLHPG-LURJTMIESA-N 0 0 100.161 1.431 50 30 ADEARN CCOP(=O)(CC#N)OCC 1600102 351290002 /nfs/dbraw/zinc/29/00/02/351290002.db2.gz KWMBADTWRIGGGG-UHFFFAOYSA-N 0 0 177.140 1.776 50 30 in-vitro ADEARN CC(C)C[C@H](C)C=O 1605468 351289918 /nfs/dbraw/zinc/28/99/18/351289918.db2.gz GPTMCJMLSOIYGU-ZETCQYMHSA-N 0 0 114.188 1.868 50 30 in-vitro ADEARN CC(C)CCNC(=O)CC#N 1615099 351290942 /nfs/dbraw/zinc/29/09/42/351290942.db2.gz SXJHYGNZLJOCMK-UHFFFAOYSA-N 0 0 154.213 1.062 50 30 ADEARN CCOS(=O)(=O)c1ccccc1 1666652 351292227 /nfs/dbraw/zinc/29/22/27/351292227.db2.gz XDRMBCMMABGNMM-UHFFFAOYSA-N 0 0 186.232 1.412 50 30 in-vitro ADEARN c1ccc(C[C@H]2CO2)cc1 1673126 351293273 /nfs/dbraw/zinc/29/32/73/351293273.db2.gz JFDMLXYWGLECEY-VIFPVBQESA-N 0 0 134.178 1.628 50 30 in-vitro ADEARN CC(C)CCC#N 1693282 351294939 /nfs/dbraw/zinc/29/49/39/351294939.db2.gz DUJMVKJJUANUMQ-UHFFFAOYSA-N 0 0 97.161 1.946 50 30 ADEARN O=C1C=Cc2ccccc2C1=O 1700208 351296073 /nfs/dbraw/zinc/29/60/73/351296073.db2.gz KETQAJRQOHHATG-UHFFFAOYSA-N 0 0 158.156 1.465 50 30 in-vivo ADEARN CCC#CC#CCC 1729078 351298525 /nfs/dbraw/zinc/29/85/25/351298525.db2.gz LILZEAJBVQOINI-UHFFFAOYSA-N 0 0 106.168 1.813 50 30 in-vitro ADEARN CC(C)(O)C#Cc1ccccc1 1734462 351298529 /nfs/dbraw/zinc/29/85/29/351298529.db2.gz FUPXYICBZMASCM-UHFFFAOYSA-N 0 0 160.216 1.809 50 30 in-vitro ADEARN CC(C)COC[C@H]1CO1 1730917 351298609 /nfs/dbraw/zinc/29/86/09/351298609.db2.gz AQKDMKKMCVJJTC-ZETCQYMHSA-N 0 0 130.187 1.058 50 30 in-vitro ADEARN OCC#CC1CCCCC1 1765493 351299430 /nfs/dbraw/zinc/29/94/30/351299430.db2.gz FDBDQHOXWIOIHI-UHFFFAOYSA-N 0 0 138.210 1.562 50 30 in-vitro ADEARN CC(C)COC(=O)CC#N 2019684 351301295 /nfs/dbraw/zinc/30/12/95/351301295.db2.gz HRGQEKKNLHJZGZ-UHFFFAOYSA-N 0 0 141.170 1.099 50 30 ADEARN CC(C)C[C@@H](C)C=O 2012243 351301539 /nfs/dbraw/zinc/30/15/39/351301539.db2.gz GPTMCJMLSOIYGU-SSDOTTSWSA-N 0 0 114.188 1.868 50 30 in-vitro ADEARN OCC#Cc1cnc2ccccc2c1 2028680 351302200 /nfs/dbraw/zinc/30/22/00/351302200.db2.gz BATAIOGYFWEXQV-UHFFFAOYSA-N 0 0 183.210 1.579 50 30 biogenic ADEARN C=CCCCC(=O)OCC 2567418 351312468 /nfs/dbraw/zinc/31/24/68/351312468.db2.gz RJLJOXJZWMGEFD-UHFFFAOYSA-N 0 0 142.198 1.906 50 30 endogenous,in-man ADEARN C[C@@H]1CCC[C@@H](C)[NH+]1CC#CCO 2268432 351305107 /nfs/dbraw/zinc/30/51/07/351305107.db2.gz YBWMZMSJTOAEPD-GHMZBOCLSA-N 0 0 181.279 1.245 50 30 ADEARN c1ccc(COC[C@@H]2CO2)cc1 2170166 351305371 /nfs/dbraw/zinc/30/53/71/351305371.db2.gz QNYBOILAKBSWFG-SNVBAGLBSA-N 0 0 164.204 1.602 50 30 in-vitro ADEARN C#CCOc1ccc(C=O)cc1 2271836 351305400 /nfs/dbraw/zinc/30/54/00/351305400.db2.gz GSSBOYWRKTVVQX-UHFFFAOYSA-N 0 0 160.172 1.511 50 30 in-vitro ADEARN CC(C)(O)C#C/C=C/C(C)(C)O 2296930 351305458 /nfs/dbraw/zinc/30/54/58/351305458.db2.gz UIBGYDURMOCZOU-FNORWQNLSA-N 0 0 168.236 1.088 50 30 ADEARN O=C[C@H]1C[C@@H]2CC[C@H]1C2 2244246 351305492 /nfs/dbraw/zinc/30/54/92/351305492.db2.gz UAQYREPFSVCDHT-GJMOJQLCSA-N 0 0 124.183 1.622 50 30 ADEARN O=C[C@@H]1CCCSC1 2511475 351308026 /nfs/dbraw/zinc/30/80/26/351308026.db2.gz QWFSMJVKLCAOEB-LURJTMIESA-N 0 0 130.212 1.329 50 30 in-vitro ADEARN CCOc1ccccc1/C=N/O 2519732 351308273 /nfs/dbraw/zinc/30/82/73/351308273.db2.gz WZRKOXBTHOWETA-JXMROGBWSA-N 0 0 165.192 1.893 50 30 in-vitro ADEARN CC[C@@H](C#N)NC(=O)c1ccccc1 2518948 351308389 /nfs/dbraw/zinc/30/83/89/351308389.db2.gz UAMIRZPPHTZDMI-JTQLQIEISA-N 0 0 188.230 1.719 50 30 in-vitro ADEARN OCC#Cc1ccc(F)cc1 2525748 351308998 /nfs/dbraw/zinc/30/89/98/351308998.db2.gz ZROXSIPANMVWHB-UHFFFAOYSA-N 0 0 150.152 1.170 50 30 ADEARN OCC#Cc1ccc(Cl)cc1 2525616 351309034 /nfs/dbraw/zinc/30/90/34/351309034.db2.gz AARLJMFYTTUPGP-UHFFFAOYSA-N 0 0 166.607 1.684 50 30 ADEARN OCC#Cc1cccc(Cl)c1 2525615 351309043 /nfs/dbraw/zinc/30/90/43/351309043.db2.gz JSWQDMZGLWMJEG-UHFFFAOYSA-N 0 0 166.607 1.684 50 30 in-vitro ADEARN OCC#Cc1cccc(F)c1 2525747 351309054 /nfs/dbraw/zinc/30/90/54/351309054.db2.gz AFRFIQXWHWFEAW-UHFFFAOYSA-N 0 0 150.152 1.170 50 30 ADEARN OCC#Cc1ccccc1Cl 2525614 351309597 /nfs/dbraw/zinc/30/95/97/351309597.db2.gz VPTSXDNZKHJDLN-UHFFFAOYSA-N 0 0 166.607 1.684 50 30 in-vitro ADEARN c1ccc(C[C@@H]2CO2)cc1 2545314 351309897 /nfs/dbraw/zinc/30/98/97/351309897.db2.gz JFDMLXYWGLECEY-SECBINFHSA-N 0 0 134.178 1.628 50 30 in-vitro ADEARN C=CCCCC[C@H](O)CO 2539440 351310107 /nfs/dbraw/zinc/31/01/07/351310107.db2.gz UXGHWJFURBQKCJ-QMMMGPOBSA-N 0 0 144.214 1.086 50 30 in-vitro ADEARN OCCCC#Cc1ccccc1 2556851 351311045 /nfs/dbraw/zinc/31/10/45/351311045.db2.gz QQBCRIBCSOQZFZ-UHFFFAOYSA-N 0 0 160.216 1.811 50 30 in-vitro ADEARN CCOc1cc(CC#N)ccc1O 2566198 351312015 /nfs/dbraw/zinc/31/20/15/351312015.db2.gz BGCWVBVMOUDBJE-UHFFFAOYSA-N 0 0 177.203 1.857 50 30 in-vitro ADEARN CCC#C[C@@H](O)CC(C)C 2579249 351312849 /nfs/dbraw/zinc/31/28/49/351312849.db2.gz YBGQRUFRRPFNKW-SECBINFHSA-N 0 0 140.226 1.807 50 30 ADEARN CC[C@@H](C)CC#N 2578939 351312898 /nfs/dbraw/zinc/31/28/98/351312898.db2.gz MMRQLDRBAXLMRH-ZCFIWIBFSA-N 0 0 97.161 1.946 50 30 ADEARN CCCC#CCCO 2579172 351313217 /nfs/dbraw/zinc/31/32/17/351313217.db2.gz PSWHODJVUOXHKA-UHFFFAOYSA-N 0 0 112.172 1.172 50 30 ADEARN O=C[C@H]1C[C@H]1c1ccccc1 2584197 351314282 /nfs/dbraw/zinc/31/42/82/351314282.db2.gz TYJRXMZXDBSURR-ZJUUUORDSA-N 0 0 146.189 1.989 50 30 ADEARN CCOc1cc(C#N)ccc1O 2801493 351315224 /nfs/dbraw/zinc/31/52/24/351315224.db2.gz NBUPJWDUINJHFZ-UHFFFAOYSA-N 0 0 163.176 1.663 50 30 in-vitro ADEARN CCCC[C@H](C(=O)OCC)[N+](=O)[O-] 3074826 351315699 /nfs/dbraw/zinc/31/56/99/351315699.db2.gz BOMJMFPCSAPKAO-SSDOTTSWSA-N 0 0 189.211 1.385 50 30 ADEARN CC(C)(O)C#Cc1ccncc1 3101841 351315886 /nfs/dbraw/zinc/31/58/86/351315886.db2.gz NGSXJRCHFJDUGD-UHFFFAOYSA-N 0 0 161.204 1.204 50 30 ADEARN CCc1[nH]c(NC(C)=O)c(C#N)c1C 3073639 351316044 /nfs/dbraw/zinc/31/60/44/351316044.db2.gz AACXHYKFVPQLDG-UHFFFAOYSA-N 0 0 191.234 1.716 50 30 ADEARN CCO[C@H](C)O[C@H](C#N)CC 3132424 351316660 /nfs/dbraw/zinc/31/66/60/351316660.db2.gz ZTRNLMFWGZGTCI-YUMQZZPRSA-N 0 0 157.213 1.688 50 30 ADEARN CCO[C@@H](C)O[C@H](C#N)CC 3132426 351316675 /nfs/dbraw/zinc/31/66/75/351316675.db2.gz ZTRNLMFWGZGTCI-SFYZADRCSA-N 0 0 157.213 1.688 50 30 ADEARN OCCC/N=C\c1cccs1 3165217 351316922 /nfs/dbraw/zinc/31/69/22/351316922.db2.gz FWBKAEPFCGDESM-CLFYSBASSA-N 0 0 169.249 1.549 50 30 ADEARN CCO[C@H](C)O[C@@H](C#N)CC 3132425 351317010 /nfs/dbraw/zinc/31/70/10/351317010.db2.gz ZTRNLMFWGZGTCI-JGVFFNPUSA-N 0 0 157.213 1.688 50 30 ADEARN C[C@@H]1CCCC[C@@H]1NC(=O)CC#N 3263956 351318168 /nfs/dbraw/zinc/31/81/68/351318168.db2.gz XPUYGCBMIJLBQJ-BDAKNGLRSA-N 0 0 180.251 1.595 50 30 in-vitro ADEARN O=[N+]([O-])c1cccc(/C=N/CCO)c1 3200646 351318179 /nfs/dbraw/zinc/31/81/79/351318179.db2.gz WHKRUKVLSZZKOY-JXMROGBWSA-N 0 0 194.190 1.006 50 30 ADEARN C[C@@H]1CCCC[C@H]1NC(=O)CC#N 3263953 351318491 /nfs/dbraw/zinc/31/84/91/351318491.db2.gz XPUYGCBMIJLBQJ-RKDXNWHRSA-N 0 0 180.251 1.595 50 30 in-vitro ADEARN ON=C1CCCCC1 3860302 351321729 /nfs/dbraw/zinc/32/17/29/351321729.db2.gz VEZUQRBDRNJBJY-UHFFFAOYSA-N 0 0 113.160 1.781 50 30 in-vitro ADEARN CC(C)CCS 3860936 351321839 /nfs/dbraw/zinc/32/18/39/351321839.db2.gz GIJGXNFNUUFEGH-UHFFFAOYSA-N 0 0 104.218 1.962 50 30 endogenous,in-man ADEARN CC[C@@H](C)CS 3861377 351321846 /nfs/dbraw/zinc/32/18/46/351321846.db2.gz WGQKBCSACFQGQY-RXMQYKEDSA-N 0 0 104.218 1.962 50 30 endogenous,in-man ADEARN O=C[C@@H]1C[C@H]2C=C[C@@H]1C2 3860884 351321868 /nfs/dbraw/zinc/32/18/68/351321868.db2.gz AJIBZRIAUXVGQJ-RNJXMRFFSA-N 0 0 122.167 1.398 50 30 ADEARN O=C[C@H]1CC=CCC1 3875686 351322854 /nfs/dbraw/zinc/32/28/54/351322854.db2.gz DCFDVJPDXYGCOK-ZETCQYMHSA-N 0 0 110.156 1.542 50 30 ADEARN N#Cc1c(N)n[nH]c1-c1ccccc1 3902810 351323839 /nfs/dbraw/zinc/32/38/39/351323839.db2.gz PGZXQQILVKKFAU-UHFFFAOYSA-N 0 0 184.202 1.531 50 30 ADEARN N#Cc1ccc([C@@H]([NH3+])CC(=O)[O-])cc1 4085631 351324126 /nfs/dbraw/zinc/32/41/26/351324126.db2.gz JFPLLJRLBHIJPS-VIFPVBQESA-N 0 0 190.202 1.033 50 30 in-vitro ADEARN CCSc1ncc(C#N)c(N)n1 4054201 351324151 /nfs/dbraw/zinc/32/41/51/351324151.db2.gz CDCARNSWXSXOSR-UHFFFAOYSA-N 0 0 180.236 1.042 50 30 ADEARN CCOc1ccc(OC[C@H]2CO2)cc1 4200167 351324737 /nfs/dbraw/zinc/32/47/37/351324737.db2.gz RXBYVUJCNJKSEO-NSHDSACASA-N 0 0 194.230 1.863 50 30 in-vitro ADEARN CC(C)=NNC(=S)NC(C)(C)C 4194322 351324996 /nfs/dbraw/zinc/32/49/96/351324996.db2.gz KOAJGBHFXPAKRJ-UHFFFAOYSA-N 0 0 187.312 1.645 50 30 ADEARN c1csc(COC[C@H]2CO2)c1 4200086 351325139 /nfs/dbraw/zinc/32/51/39/351325139.db2.gz HHAXOENJRXKJRX-ZETCQYMHSA-N 0 0 170.233 1.664 50 30 ADEARN C[C@@H]1OCC[C@H]1S 4262495 351326819 /nfs/dbraw/zinc/32/68/19/351326819.db2.gz DBPHPBLAKVZXOY-CRCLSJGQSA-N 0 0 118.201 1.094 50 30 endogenous,in-man ADEARN CC(C)(O)C#Cc1ccc(C=O)cc1 4503342 351328963 /nfs/dbraw/zinc/32/89/63/351328963.db2.gz SLKHCIZTANAAEH-UHFFFAOYSA-N 0 0 188.226 1.622 50 30 ADEARN OCCCCCCS 4501369 351329168 /nfs/dbraw/zinc/32/91/68/351329168.db2.gz UGZAJZLUKVKCBM-UHFFFAOYSA-N 0 0 134.244 1.469 50 30 ADEARN CCOc1ccc(CC(=O)NO)cc1 4548572 351330064 /nfs/dbraw/zinc/33/00/64/351330064.db2.gz NSXWKHBHFBONNS-UHFFFAOYSA-N 0 0 195.218 1.133 50 30 ADEARN CC(C)=NN=C(C)C 4529187 351330286 /nfs/dbraw/zinc/33/02/86/351330286.db2.gz PFLUPZGCTVGDLV-UHFFFAOYSA-N 0 0 112.176 1.863 50 30 ADEARN ON=C(C1CC1)C1CC1 4578285 351330769 /nfs/dbraw/zinc/33/07/69/351330769.db2.gz AEVSLBGUEKOQEE-UHFFFAOYSA-N 0 0 125.171 1.637 50 30 in-vitro ADEARN C[C@@H]1O[C@]1(C)/C=C\[C@H]1OC1(C)C 4578997 351331084 /nfs/dbraw/zinc/33/10/84/351331084.db2.gz AJXYQJKBNYBUFD-FNFLAGJMSA-N 0 0 168.236 1.897 50 30 ADEARN CCOc1ccc(/C=N/O)c(OC)c1 4662614 351331257 /nfs/dbraw/zinc/33/12/57/351331257.db2.gz LEANRXPCPAFGPG-YRNVUSSQSA-N 0 0 195.218 1.902 50 30 ADEARN N#CCCc1ccncc1 4716436 351332300 /nfs/dbraw/zinc/33/23/00/351332300.db2.gz FOQHYGAZLSGRAC-UHFFFAOYSA-N 0 0 132.166 1.538 50 30 in-vitro ADEARN C[C@@H]1CC=CC[C@H]1C=O 4786429 351333056 /nfs/dbraw/zinc/33/30/56/351333056.db2.gz BOPCAWBPVSVBMM-SFYZADRCSA-N 0 0 124.183 1.788 50 30 ADEARN C[C@@H]1CC=CC[C@@H]1C=O 4783035 351333185 /nfs/dbraw/zinc/33/31/85/351333185.db2.gz BOPCAWBPVSVBMM-HTQZYQBOSA-N 0 0 124.183 1.788 50 30 ADEARN CC[C@@H](C)S 4775629 351333271 /nfs/dbraw/zinc/33/32/71/351333271.db2.gz LOCHFZBWPCLPAN-SCSAIBSYSA-N 0 0 90.191 1.715 50 30 ADEARN SCc1ccccn1 4775643 351333275 /nfs/dbraw/zinc/33/32/75/351333275.db2.gz SJIIDWBFRZACDQ-UHFFFAOYSA-N 0 0 125.196 1.511 50 30 endogenous,in-man ADEARN OCCC#CCCO[C@H]1CCCCO1 4973167 351336981 /nfs/dbraw/zinc/33/69/81/351336981.db2.gz QMQGBJJCXLMPNY-LLVKDONJSA-N 0 0 198.262 1.306 50 30 ADEARN O=C[C@H]1COC2(CCCCC2)O1 5018989 351337001 /nfs/dbraw/zinc/33/70/01/351337001.db2.gz FFGZPNNLXMQFMO-QMMMGPOBSA-N 0 0 170.208 1.261 50 30 in-vitro ADEARN C#Cc1ccccc1O 5112454 351337416 /nfs/dbraw/zinc/33/74/16/351337416.db2.gz KTLQDZRFPKXZSB-UHFFFAOYSA-N 0 0 118.135 1.374 50 30 in-vitro ADEARN CCOc1ccc(/C(C)=N/N)cc1 5092646 351337454 /nfs/dbraw/zinc/33/74/54/351337454.db2.gz IGBYRIDDZZRWIA-XYOKQWHBSA-N 0 0 178.235 1.768 50 30 ADEARN C#Cc1ccc2c(c1)OCO2 5112452 351337746 /nfs/dbraw/zinc/33/77/46/351337746.db2.gz XMXCRJLWEKHZAV-UHFFFAOYSA-N 0 0 146.145 1.397 50 30 in-vitro ADEARN CC(C)(O)C#Cc1cccc(N)c1 5138103 351339861 /nfs/dbraw/zinc/33/98/61/351339861.db2.gz DQPSETABKZMTEZ-UHFFFAOYSA-N 0 0 175.231 1.391 50 30 ADEARN CC(C)CCOC(=O)CS 5188468 351340322 /nfs/dbraw/zinc/34/03/22/351340322.db2.gz WNMCXBGTMQTKEU-UHFFFAOYSA-N 0 0 162.254 1.506 50 30 ADEARN CCSCCS 5298875 351341337 /nfs/dbraw/zinc/34/13/37/351341337.db2.gz IYQVQZXLTJHEKZ-UHFFFAOYSA-N 0 0 122.258 1.669 50 30 in-vitro ADEARN C[C@@H]1C[C@@H](C)C(=O)CC1=O 5275418 351341670 /nfs/dbraw/zinc/34/16/70/351341670.db2.gz SIUHPTJLGFASDY-PHDIDXHHSA-N 0 0 140.182 1.673 50 30 ADEARN SC[C@H]1CCCO1 5282940 351341956 /nfs/dbraw/zinc/34/19/56/351341956.db2.gz HZEQZXCNBJSQCS-RXMQYKEDSA-N 0 0 118.201 1.095 50 30 in-vitro ADEARN Cc1c[nH]cc1C#N 5378563 351342819 /nfs/dbraw/zinc/34/28/19/351342819.db2.gz XFDDOTKUCLKYAV-UHFFFAOYSA-N 0 0 106.128 1.195 50 30 in-vitro ADEARN C#CCOCCOCc1ccccc1 5380571 351342851 /nfs/dbraw/zinc/34/28/51/351342851.db2.gz HVWDAJNJAYQQSU-UHFFFAOYSA-N 0 0 190.242 1.853 50 30 ADEARN CCOc1cccc(/C(N)=N/O)c1 6155926 351350104 /nfs/dbraw/zinc/35/01/04/351350104.db2.gz MVZKYWYFNAGECF-UHFFFAOYSA-N 0 0 180.207 1.180 50 30 ADEARN C[C@@H]1CCCC[C@@]1(C#N)NC(N)=O 6298909 351351184 /nfs/dbraw/zinc/35/11/84/351351184.db2.gz BYHYKRSIZARPQI-APPZFPTMSA-N 0 0 181.239 1.127 50 30 ADEARN S=C1N=NCN1N=Cc1ccco1 6438159 351351414 /nfs/dbraw/zinc/35/14/14/351351414.db2.gz HCOVGQWJYXPDFK-RUDMXATFSA-N 0 0 194.219 1.042 50 30 ADEARN CNC(=S)N=NCc1ccc(C)o1 6846596 351353788 /nfs/dbraw/zinc/35/37/88/351353788.db2.gz XCSNXLOXDHBPLP-BJMVGYQFSA-N 0 0 197.263 1.427 50 30 ADEARN N/C(=N\O)c1ccc(F)cc1Cl 6861830 351354251 /nfs/dbraw/zinc/35/42/51/351354251.db2.gz WQRSVMSOSSYCNS-UHFFFAOYSA-N 0 0 188.589 1.574 50 30 in-vitro ADEARN C[C@@H]1O[C@@H]1C(F)(F)F 8101015 351355051 /nfs/dbraw/zinc/35/50/51/351355051.db2.gz CHQUINRDKAWANM-HRFVKAFMSA-N 0 0 126.077 1.336 50 30 ADEARN C[C@@H]1O[C@H]1C(F)(F)F 8101014 351355119 /nfs/dbraw/zinc/35/51/19/351355119.db2.gz CHQUINRDKAWANM-STHAYSLISA-N 0 0 126.077 1.336 50 30 ADEARN [N-]=[N+]=Nc1ccc2[nH]c(=O)[nH]c2c1 8385519 351356455 /nfs/dbraw/zinc/35/64/55/351356455.db2.gz XJDHLHBUBKHYKI-UHFFFAOYSA-N 0 0 175.151 1.798 50 30 ADEARN CCOc1ccc([N+](=O)[O-])cc1C#N 8731125 351358688 /nfs/dbraw/zinc/35/86/88/351358688.db2.gz QNHGKWZNRFNTDJ-UHFFFAOYSA-N 0 0 192.174 1.865 50 30 ADEARN CCOc1cc(/C=N/O)ccc1OC 11863528 351360857 /nfs/dbraw/zinc/36/08/57/351360857.db2.gz FVYXOGUMKIMTAT-YRNVUSSQSA-N 0 0 195.218 1.902 50 30 ADEARN CCOc1ccccc1OCC#N 11834391 351360926 /nfs/dbraw/zinc/36/09/26/351360926.db2.gz RYGLXLASOOYKGS-UHFFFAOYSA-N 0 0 177.203 1.988 50 30 in-vitro ADEARN 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30 in-vitro ADEARN CC(C)CC[C@H]1CO1 32183002 351427466 /nfs/dbraw/zinc/42/74/66/351427466.db2.gz XXVUOMFVRJIVLH-ZETCQYMHSA-N 0 0 114.188 1.821 50 30 in-vitro ADEARN C=CC(=O)C1CC1 32183923 351427483 /nfs/dbraw/zinc/42/74/83/351427483.db2.gz TWFKEGONKTUVSX-UHFFFAOYSA-N 0 0 96.129 1.152 50 30 ADEARN O=C1C=Cc2cc(O)ccc2C1=O 32189001 351427626 /nfs/dbraw/zinc/42/76/26/351427626.db2.gz CQWXLWDPFSPVHK-UHFFFAOYSA-N 0 0 174.155 1.171 50 30 ADEARN CC(C)CC[C@@H]1CO1 32182999 351427807 /nfs/dbraw/zinc/42/78/07/351427807.db2.gz XXVUOMFVRJIVLH-SSDOTTSWSA-N 0 0 114.188 1.821 50 30 in-vitro ADEARN N#Cc1cccc(C#N)c1N 32914685 351429114 /nfs/dbraw/zinc/42/91/14/351429114.db2.gz OEVXGSUDJYKUQX-UHFFFAOYSA-N 0 0 143.149 1.012 50 30 in-vitro ADEARN O[C@H](CS)c1ccccc1 32625176 351429128 /nfs/dbraw/zinc/42/91/28/351429128.db2.gz GADYZKYNBSDWMQ-MRVPVSSYSA-N 0 0 154.234 1.650 50 30 in-vitro ADEARN CCOc1ccc(N)c(C#N)c1 34049658 351433350 /nfs/dbraw/zinc/43/33/50/351433350.db2.gz XEWLJDPOAWFEGL-UHFFFAOYSA-N 0 0 162.192 1.539 50 30 in-vitro ADEARN CC(C)C(=O)/C=C/Cl 33956666 351433561 /nfs/dbraw/zinc/43/35/61/351433561.db2.gz YCDOHSUMKPOXSR-ONEGZZNKSA-N 0 0 132.590 1.964 50 30 ADEARN C[C@@H]1CC[C@H](C#N)C1 34128188 351435515 /nfs/dbraw/zinc/43/55/15/351435515.db2.gz KJGOFSOLQOWBSX-RQJHMYQMSA-N 0 0 109.172 1.946 50 30 in-vitro ADEARN C[C@@H]1CC[C@@H](C#N)C1 34128192 351435619 /nfs/dbraw/zinc/43/56/19/351435619.db2.gz KJGOFSOLQOWBSX-RNFRBKRXSA-N 0 0 109.172 1.946 50 30 in-vitro ADEARN C[C@@H]1CCC(O)=C(C=O)C1 34330388 351438718 /nfs/dbraw/zinc/43/87/18/351438718.db2.gz ITPAXHMRAZLLJP-RNFRBKRXSA-N 0 0 140.182 1.191 50 30 ADEARN SCc1ccc2c(c1)OCO2 34331675 351439080 /nfs/dbraw/zinc/43/90/80/351439080.db2.gz IUDHVNFWLPCUAZ-UHFFFAOYSA-N 0 0 168.217 1.845 50 30 in-vitro ADEARN C[C@@H]1CCC[C@@H]1C#N 34414095 351439629 /nfs/dbraw/zinc/43/96/29/351439629.db2.gz ZJIHBZDKEFKVBZ-RNFRBKRXSA-N 0 0 109.172 1.946 50 30 ADEARN C=C1OC(=O)O[C@@]1(C)Cl 34454846 351441376 /nfs/dbraw/zinc/44/13/76/351441376.db2.gz DHRYDCOBLQUKRM-RXMQYKEDSA-N 0 0 148.545 1.622 50 30 in-vitro ADEARN c1cc([C@H]2CO2)cs1 34497026 351441496 /nfs/dbraw/zinc/44/14/96/351441496.db2.gz RQPYFYYXGMUXSG-ZCFIWIBFSA-N 0 0 126.180 1.819 50 30 ADEARN C=C1OC(=O)O[C@]1(C)Cl 34454847 351441556 /nfs/dbraw/zinc/44/15/56/351441556.db2.gz DHRYDCOBLQUKRM-YFKPBYRVSA-N 0 0 148.545 1.622 50 30 in-vitro ADEARN c1cc([C@@H]2CO2)cs1 34497025 351441623 /nfs/dbraw/zinc/44/16/23/351441623.db2.gz RQPYFYYXGMUXSG-LURJTMIESA-N 0 0 126.180 1.819 50 30 ADEARN CC[C@@H](C=O)CCC(=O)OC 34540123 351442600 /nfs/dbraw/zinc/44/26/00/351442600.db2.gz DHDSIIHECXDOOG-SSDOTTSWSA-N 0 0 158.197 1.165 50 30 in-vitro ADEARN CCOP(=O)(OCC)[C@@H]1CO1 34622113 351444332 /nfs/dbraw/zinc/44/43/32/351444332.db2.gz UUCSJRADVBQCCV-ZCFIWIBFSA-N 0 0 180.140 1.609 50 30 ADEARN c1ccc2c(OC[C@H]3CO3)noc2c1 35287456 351449655 /nfs/dbraw/zinc/44/96/55/351449655.db2.gz VDKDXDWRTWABCC-SSDOTTSWSA-N 0 0 191.186 1.605 50 30 in-vitro ADEARN CC[C@@H](C#N)C(=O)c1ccncc1 36915892 351461007 /nfs/dbraw/zinc/46/10/07/351461007.db2.gz YTDHPUWHBPPIML-QMMMGPOBSA-N 0 0 174.203 1.814 50 30 ADEARN C[C@@H](O)c1cccc(C#N)c1 37180259 351464607 /nfs/dbraw/zinc/46/46/07/351464607.db2.gz ZGFGALOARUPOBS-SSDOTTSWSA-N 0 0 147.177 1.612 50 30 in-vitro ADEARN C[C@@](N)(C#N)C1CCCCC1 37366994 351466495 /nfs/dbraw/zinc/46/64/95/351466495.db2.gz SIJSEFVGBWJZDO-SECBINFHSA-N 0 0 152.241 1.808 50 30 in-vitro ADEARN CC[C@@H](C#N)N1CCCC1 37355445 351466972 /nfs/dbraw/zinc/46/69/72/351466972.db2.gz GIZMBLLDGLCEQX-QMMMGPOBSA-N 0 0 138.214 1.384 50 30 ADEARN CC[C@](N)(C#N)C(C)C 37755105 351474215 /nfs/dbraw/zinc/47/42/15/351474215.db2.gz JOAWGWIRTJDOPT-ZETCQYMHSA-N 0 0 126.203 1.273 50 30 in-vitro ADEARN CC[C@@](N)(C#N)C(C)C 37755104 351473750 /nfs/dbraw/zinc/47/37/50/351473750.db2.gz JOAWGWIRTJDOPT-SSDOTTSWSA-N 0 0 126.203 1.273 50 30 in-vitro ADEARN COC(=O)[C@H]1C(C)=CC(=O)C[C@@H]1C 38292807 351479881 /nfs/dbraw/zinc/47/98/81/351479881.db2.gz PFJHRKIZEPYPOQ-CBAPKCEASA-N 0 0 182.219 1.331 50 30 in-vitro ADEARN COC(=O)[C@@H]1C(C)=CC(=O)C[C@@H]1C 38292809 351479990 /nfs/dbraw/zinc/47/99/90/351479990.db2.gz PFJHRKIZEPYPOQ-IONNQARKSA-N 0 0 182.219 1.331 50 30 in-vitro ADEARN COC(=O)[C@@H]1C(C)=CC(=O)C[C@H]1C 38292808 351480200 /nfs/dbraw/zinc/48/02/00/351480200.db2.gz PFJHRKIZEPYPOQ-VXNVDRBHSA-N 0 0 182.219 1.331 50 30 in-vitro ADEARN CCOP(=O)(OCC)[C@H]1CO1 38266090 351480307 /nfs/dbraw/zinc/48/03/07/351480307.db2.gz UUCSJRADVBQCCV-LURJTMIESA-N 0 0 180.140 1.609 50 30 ADEARN COC(=O)[C@H]1C(C)=CC(=O)C[C@H]1C 38292806 351480412 /nfs/dbraw/zinc/48/04/12/351480412.db2.gz PFJHRKIZEPYPOQ-APPZFPTMSA-N 0 0 182.219 1.331 50 30 in-vitro ADEARN CC(=O)CCC(=O)ON=C(C)C 38312337 351480447 /nfs/dbraw/zinc/48/04/47/351480447.db2.gz PQTUDXABIFDTRK-UHFFFAOYSA-N 0 0 171.196 1.295 50 30 ADEARN C/C(=N\N)c1cccc(O)c1 38548926 351481996 /nfs/dbraw/zinc/48/19/96/351481996.db2.gz USMISKWPNHPNQE-UXBLZVDNSA-N 0 0 150.181 1.075 50 30 in-vitro ADEARN C[C@@H](O)c1ccccc1C#N 39069729 351487926 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C[C@]1(C#N)COc2ccccc2O1 39375818 351501969 /nfs/dbraw/zinc/50/19/69/351501969.db2.gz LIPVUQGTRBXINU-JTQLQIEISA-N 0 0 175.187 1.740 50 30 ADEARN CCS[C@H](C)C#N 39419347 351502093 /nfs/dbraw/zinc/50/20/93/351502093.db2.gz VVOIVFPLDQYDNZ-RXMQYKEDSA-N 0 0 115.201 1.652 50 30 in-vitro ADEARN CCO[C@@H](C#N)CC 39395018 351502412 /nfs/dbraw/zinc/50/24/12/351502412.db2.gz GHMJXRLUKUMGSQ-ZCFIWIBFSA-N 0 0 113.160 1.325 50 30 ADEARN CCO[P@](C)(=O)CC[C@@H](N)C#N 40456564 351507813 /nfs/dbraw/zinc/50/78/13/351507813.db2.gz YVCPVGCJBLPBPU-KRTXAFLBSA-N 0 0 190.183 1.172 50 30 ADEARN CCO[P@@](C)(=O)CC[C@@H](N)C#N 40456565 351507829 /nfs/dbraw/zinc/50/78/29/351507829.db2.gz YVCPVGCJBLPBPU-JMCQJSRRSA-N 0 0 190.183 1.172 50 30 ADEARN CCO[P@@](C)(=O)CC[C@H](N)C#N 40456563 351508027 /nfs/dbraw/zinc/50/80/27/351508027.db2.gz YVCPVGCJBLPBPU-JVXZTZIISA-N 0 0 190.183 1.172 50 30 ADEARN CCO[P@](C)(=O)CC[C@H](N)C#N 40456562 351508154 /nfs/dbraw/zinc/50/81/54/351508154.db2.gz YVCPVGCJBLPBPU-MADCSZMMSA-N 0 0 190.183 1.172 50 30 ADEARN CCOc1ccc(C#N)cc1[N+](=O)[O-] 40544997 351509132 /nfs/dbraw/zinc/50/91/32/351509132.db2.gz XDCQTSACCVHBIC-UHFFFAOYSA-N 0 0 192.174 1.865 50 30 ADEARN CC(C)C(=O)NC(C)(C)C#N 41043004 351514665 /nfs/dbraw/zinc/51/46/65/351514665.db2.gz JXIVOFHBAAZANY-UHFFFAOYSA-N 0 0 154.213 1.061 50 30 ADEARN C#CCNC(=O)Nc1cccc(C#N)c1 41639291 351518261 /nfs/dbraw/zinc/51/82/61/351518261.db2.gz UAGGJZBTIDXEDY-UHFFFAOYSA-N 0 0 199.213 1.313 50 30 in-vitro ADEARN CC(C)C(=O)NC1(C#N)CCCC1 42228457 351520258 /nfs/dbraw/zinc/52/02/58/351520258.db2.gz MFERAZUCTFXDRO-UHFFFAOYSA-N 0 0 180.251 1.595 50 30 in-vitro ADEARN C=C(C[C@@H](O)C(C)C)[C@@H](C)CO 43199113 351526191 /nfs/dbraw/zinc/52/61/91/351526191.db2.gz RIGJQFNHPBZSPU-VHSXEESVSA-N 0 0 172.268 1.578 50 30 ADEARN C=CCCC[C@@H](O)C(=C)C(=O)OC 43198568 351526385 /nfs/dbraw/zinc/52/63/85/351526385.db2.gz RQGCWAMIBNPZPV-SECBINFHSA-N 0 0 184.235 1.433 50 30 ADEARN C=CC[C@@]1(O)CCC=CCCC1=O 43214772 351526550 /nfs/dbraw/zinc/52/65/50/351526550.db2.gz XUFJSIPJYYAZRL-LLVKDONJSA-N 0 0 180.247 1.993 50 30 ADEARN C=C(C[C@H](O)C(C)C)[C@@H](C)CO 43199114 351526560 /nfs/dbraw/zinc/52/65/60/351526560.db2.gz RIGJQFNHPBZSPU-UWVGGRQHSA-N 0 0 172.268 1.578 50 30 ADEARN C=CCCCC[C@@H](O)C(=C)C(=O)OC 43198575 351526626 /nfs/dbraw/zinc/52/66/26/351526626.db2.gz HNKKEJBZCBZFPX-SNVBAGLBSA-N 0 0 198.262 1.823 50 30 ADEARN ON=C1C[C@@H]2CC[C@H](C1)S2 43214859 351526770 /nfs/dbraw/zinc/52/67/70/351526770.db2.gz LVPUPZHTIRVFON-KNVOCYPGSA-N 0 0 157.238 1.875 50 30 ADEARN CC(C)C[C@H](C#N)C=O 43375260 351527076 /nfs/dbraw/zinc/52/70/76/351527076.db2.gz VAYKBFIOVFAGDY-SSDOTTSWSA-N 0 0 125.171 1.371 50 30 ADEARN CC(C)C[C@@H](C#N)C=O 43375262 351527191 /nfs/dbraw/zinc/52/71/91/351527191.db2.gz VAYKBFIOVFAGDY-ZETCQYMHSA-N 0 0 125.171 1.371 50 30 ADEARN C[C@@H]1CCCc2cc(C#N)c(=O)[nH]c21 43404480 351527602 /nfs/dbraw/zinc/52/76/02/351527602.db2.gz ZCFQZMQMWHPBQK-SSDOTTSWSA-N 0 0 188.230 1.686 50 30 in-vitro ADEARN 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253370343 523302909 /nfs/dbraw/zinc/30/29/09/523302909.db2.gz POQRLGFLWILFNI-UHFFFAOYSA-N 0 0 194.190 1.965 50 30 ADEARN CC[C@H](C#N)C(C)=O 34295111 523750598 /nfs/dbraw/zinc/75/05/98/523750598.db2.gz BNOSMUJYKYEPSR-ZCFIWIBFSA-N 0 0 111.144 1.125 50 30 in-vitro ADEARN CC(C)CCOCCC#N 19427616 630022256 /nfs/dbraw/zinc/02/22/56/630022256.db2.gz YPLSXACEKBMGTH-UHFFFAOYSA-N 0 0 141.214 1.963 50 30 ADEARN CC[C@@]1(C)O[C@H]1C#N 196713039 630039229 /nfs/dbraw/zinc/03/92/29/630039229.db2.gz IMQWVSGGXYHAOF-NTSWFWBYSA-N 0 0 111.144 1.077 50 30 ADEARN CCc1[nH+]c2c(n1O)CCC/C2=N\[O-] 108526585 630078131 /nfs/dbraw/zinc/07/81/31/630078131.db2.gz KZDGJIHPZZNGLV-IZZDOVSWSA-N 0 0 195.222 1.197 50 30 ADEARN CN(C)/C=C1/CCCCCC1=O 82545863 523968058 /nfs/dbraw/zinc/96/80/58/523968058.db2.gz QEFBVPUSEYVJMG-HJWRWDBZSA-N 0 0 167.252 1.965 50 30 in-vitro ADEARN OCC/N=C/c1cccnc1Cl 950757588 630211165 /nfs/dbraw/zinc/21/11/65/630211165.db2.gz ZLKMERCPEVLIJW-UXBLZVDNSA-N 0 0 184.626 1.146 50 30 ADEARN C=C1COC[C@H]1NC(=O)OC(C)(C)C 950756033 630212132 /nfs/dbraw/zinc/21/21/32/630212132.db2.gz CPDXHSYBYUORBI-MRVPVSSYSA-N 0 0 199.250 1.466 50 30 ADEARN C=C1COC[C@@H]1NC(=O)OC(C)(C)C 950756034 630212210 /nfs/dbraw/zinc/21/22/10/630212210.db2.gz CPDXHSYBYUORBI-QMMMGPOBSA-N 0 0 199.250 1.466 50 30 ADEARN Cc1cccc(SC/C(N)=N/O)c1 40696188 630505828 /nfs/dbraw/zinc/50/58/28/630505828.db2.gz LZTJVECDVKTHCK-UHFFFAOYSA-N 0 0 196.275 1.834 50 30 ADEARN C#CCN1CCc2ccccc21 41635684 630507770 /nfs/dbraw/zinc/50/77/70/630507770.db2.gz KBTLWRHBSRAEFL-UHFFFAOYSA-N 0 0 157.216 1.682 50 30 ADEARN CCCCNC(=O)OC(C)(C)C#N 2897631 630773967 /nfs/dbraw/zinc/77/39/67/630773967.db2.gz APZUFOVSDGGEJO-UHFFFAOYSA-N 0 0 184.239 1.815 50 30 ADEARN CCc1ccoc1C#N 83267293 630844937 /nfs/dbraw/zinc/84/49/37/630844937.db2.gz RUDLSHJRLSLNCU-UHFFFAOYSA-N 0 0 121.139 1.714 50 30 ADEARN C[Si](C)(C)[C@@H]1CO1 195755164 630846704 /nfs/dbraw/zinc/84/67/04/630846704.db2.gz OANIPHLJXOOCID-RXMQYKEDSA-N 0 0 116.236 1.263 50 30 ADEARN 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ADEARN O=C1C=COCC12CCCC2 950757469 631156521 /nfs/dbraw/zinc/15/65/21/631156521.db2.gz HTWGTFMTYIQFDR-UHFFFAOYSA-N 0 0 152.193 1.660 50 30 ADEARN CNC(=O)c1cccc2c(C#N)c[nH]c12 950757463 631156524 /nfs/dbraw/zinc/15/65/24/631156524.db2.gz HEFLJUQWVQDEQD-UHFFFAOYSA-N 0 0 199.213 1.399 50 30 ADEARN O=C1C=COCC12CCC2 950757271 631156581 /nfs/dbraw/zinc/15/65/81/631156581.db2.gz OACSIGPTRZCTPV-UHFFFAOYSA-N 0 0 138.166 1.270 50 30 ADEARN COC(OC)c1ccc(F)c(C#N)c1 950757569 631156617 /nfs/dbraw/zinc/15/66/17/631156617.db2.gz WBBZHXCYXBATBY-UHFFFAOYSA-N 0 0 195.193 1.989 50 30 ADEARN CS(=O)(=O)c1ccc(C#N)s1 259390566 525241698 /nfs/dbraw/zinc/24/16/98/525241698.db2.gz AKVGEYXEAOPJEO-UHFFFAOYSA-N 0 0 187.245 1.023 50 30 ADEARN CS(=O)(=O)c1cccc(CC#N)c1 147697341 525269378 /nfs/dbraw/zinc/26/93/78/525269378.db2.gz IPVGUJXVEIJIDI-UHFFFAOYSA-N 0 0 195.243 1.156 50 30 in-vitro ADEARN CSC1(C#N)CC1 83484160 525293148 /nfs/dbraw/zinc/29/31/48/525293148.db2.gz GWRIBAFKFJDIAG-UHFFFAOYSA-N 0 0 113.185 1.406 50 30 ADEARN CC1C(=O)C(=O)C[C@H]1C 5735548 1224162450 /nfs/dbraw/zinc/16/24/50/1224162450.db2.gz GXUQPCUHTNAVRJ-SCSAIBSYSA-N 0 0 126.155 1.427 50 30 ADEARN C=CC[C@H](O)c1ccccn1 42394661 1224169040 /nfs/dbraw/zinc/16/90/40/1224169040.db2.gz CITJKEXGKDUPEL-VIFPVBQESA-N 0 0 149.193 1.691 50 30 ADEARN C#CC[C@](C)(O)c1ccccn1 231525066 1224230765 /nfs/dbraw/zinc/23/07/65/1224230765.db2.gz VNWZIKHRCLHDSR-JTQLQIEISA-N 0 0 161.204 1.312 50 30 ADEARN C#CC[C@@](C)(O)c1ccccn1 231525046 1224231359 /nfs/dbraw/zinc/23/13/59/1224231359.db2.gz VNWZIKHRCLHDSR-SNVBAGLBSA-N 0 0 161.204 1.312 50 30 ADEARN Cc1cc2c(N)n[nH]c2cc1C#N 216540628 525587651 /nfs/dbraw/zinc/58/76/51/525587651.db2.gz CUWIUXQSIYHOET-UHFFFAOYSA-N 0 0 172.191 1.325 50 30 in-vitro ADEARN N#Cc1ccc2c(c1)C(=O)CCN2 238592241 1224236864 /nfs/dbraw/zinc/23/68/64/1224236864.db2.gz TXOYHNMZAVXDIM-UHFFFAOYSA-N 0 0 172.187 1.557 50 30 ADEARN C=CCOc1ncc(F)cn1 585650809 1224344872 /nfs/dbraw/zinc/34/48/72/1224344872.db2.gz FSEHRGCTZYCCLT-UHFFFAOYSA-N 0 0 154.144 1.181 50 30 ADEARN N#CCC1=N[C@H]2c3ccccc3C[C@H]2O1 1772768985 1224518062 /nfs/dbraw/zinc/51/80/62/1224518062.db2.gz SNDALGAJBATMDL-PWSUYJOCSA-N 0 0 198.225 1.995 50 30 ADEARN N#CCC1=N[C@H]2c3ccccc3C[C@@H]2O1 1772768984 1224518288 /nfs/dbraw/zinc/51/82/88/1224518288.db2.gz SNDALGAJBATMDL-JQWIXIFHSA-N 0 0 198.225 1.995 50 30 ADEARN C[C@H]1C=CC(=O)CC1 114382417 526209633 /nfs/dbraw/zinc/20/96/33/526209633.db2.gz RKSNPTXBQXBXDJ-LURJTMIESA-N 0 0 110.156 1.542 50 30 ADEARN C[C@@H]1C=CC(=O)CC1 114546368 526210148 /nfs/dbraw/zinc/21/01/48/526210148.db2.gz RKSNPTXBQXBXDJ-ZCFIWIBFSA-N 0 0 110.156 1.542 50 30 ADEARN C[C@@H]1CC=CC(=O)C1 105835953 526235065 /nfs/dbraw/zinc/23/50/65/526235065.db2.gz NQICQYZVEPBJON-ZCFIWIBFSA-N 0 0 110.156 1.542 50 30 ADEARN C[C@H]1CC=CC(=O)C1 105835955 526235603 /nfs/dbraw/zinc/23/56/03/526235603.db2.gz NQICQYZVEPBJON-LURJTMIESA-N 0 0 110.156 1.542 50 30 ADEARN N#CC1CN(Cc2ccccc2)C1 64033818 526441744 /nfs/dbraw/zinc/44/17/44/526441744.db2.gz JWARBUNVUNGRQE-UHFFFAOYSA-N 0 0 172.231 1.642 50 30 ADEARN N#CC1CCN(c2ncccn2)CC1 96025142 526442134 /nfs/dbraw/zinc/44/21/34/526442134.db2.gz ICLWMSPCFDDXJV-UHFFFAOYSA-N 0 0 188.234 1.217 50 30 ADEARN N#CCCNc1ncccc1[N+](=O)[O-] 81947200 526464105 /nfs/dbraw/zinc/46/41/05/526464105.db2.gz KMGWUGWAZWGZOL-UHFFFAOYSA-N 0 0 192.178 1.315 50 30 in-vitro ADEARN N#CCN1CCCc2ccccc21 4774509 526471556 /nfs/dbraw/zinc/47/15/56/526471556.db2.gz TUCDZHYOISPGQH-UHFFFAOYSA-N 0 0 172.231 1.963 50 30 ADEARN N#CCN1CCOc2cc(F)ccc21 75883428 526471689 /nfs/dbraw/zinc/47/16/89/526471689.db2.gz JKYOUJIDWBODJI-UHFFFAOYSA-N 0 0 192.193 1.548 50 30 ADEARN N#CCOc1ccccc1C=O 2767029 526476395 /nfs/dbraw/zinc/47/63/95/526476395.db2.gz YHZIVCGNCKDLCF-UHFFFAOYSA-N 0 0 161.160 1.401 50 30 in-vitro ADEARN N#CC[C@@H]1C[C@@H]2C(=O)CCC[C@H]2O1 238857011 526479830 /nfs/dbraw/zinc/47/98/30/526479830.db2.gz XQKDQTWAYXXRQE-NQMVMOMDSA-N 0 0 179.219 1.427 50 30 in-vitro ADEARN N#CC[C@@H](O)c1ccccc1 2566594 526480330 /nfs/dbraw/zinc/48/03/30/526480330.db2.gz HILDHWAXSORHRZ-SECBINFHSA-N 0 0 147.177 1.634 50 30 in-vitro ADEARN N#CCc1cc(F)cc([N+](=O)[O-])c1F 238587161 526481761 /nfs/dbraw/zinc/48/17/61/526481761.db2.gz SOSKCWMWRWZZSC-UHFFFAOYSA-N 0 0 198.128 1.939 50 30 ADEARN N#CCc1ccn(-c2ccccc2)n1 61641178 526486817 /nfs/dbraw/zinc/48/68/17/526486817.db2.gz IJNRBGYVKVGQMR-UHFFFAOYSA-N 0 0 183.214 1.938 50 30 ADEARN N#C[C@@]1(c2ccccn2)CCCNC1 306893348 526502405 /nfs/dbraw/zinc/50/24/05/526502405.db2.gz JIYSNAASQINWNJ-NSHDSACASA-N 0 0 187.246 1.226 50 30 ADEARN N#C[C@]1(c2ccccn2)CCCNC1 306893345 526516326 /nfs/dbraw/zinc/51/63/26/526516326.db2.gz JIYSNAASQINWNJ-LLVKDONJSA-N 0 0 187.246 1.226 50 30 ADEARN N#Cc1c(N)[nH]c2cc(F)ccc12 216839559 526526590 /nfs/dbraw/zinc/52/65/90/526526590.db2.gz FUZFZIRNBBSCPK-UHFFFAOYSA-N 0 0 175.166 1.761 50 30 in-vitro ADEARN N#Cc1cc(N2CCCCC2)ccn1 32037467 526565153 /nfs/dbraw/zinc/56/51/53/526565153.db2.gz KUNVHZKYKVYNCK-UHFFFAOYSA-N 0 0 187.246 1.944 50 30 ADEARN N#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1668454 526576690 /nfs/dbraw/zinc/57/66/90/526576690.db2.gz SSDNULNTQAUNFQ-UHFFFAOYSA-N 0 0 193.118 1.375 50 30 in-vitro ADEARN N#Cc1ccc(NCC(F)F)nc1 98000799 526660923 /nfs/dbraw/zinc/66/09/23/526660923.db2.gz PJMJVDQZQGUMRX-UHFFFAOYSA-N 0 0 183.161 1.630 50 30 ADEARN N#Cc1ccc(NCC2CC2)cn1 131886850 526661547 /nfs/dbraw/zinc/66/15/47/526661547.db2.gz NBGATPISHZYFQW-UHFFFAOYSA-N 0 0 173.219 1.775 50 30 ADEARN N#Cc1ccc(NCC(F)F)cn1 131917298 526661716 /nfs/dbraw/zinc/66/17/16/526661716.db2.gz PFOUXRFXORHIPE-UHFFFAOYSA-N 0 0 183.161 1.630 50 30 ADEARN C=CCOC(=O)/C=C/C(=O)OCC=C 4404455 526685084 /nfs/dbraw/zinc/68/50/84/526685084.db2.gz ZPOLOEWJWXZUSP-AATRIKPKSA-N 0 0 196.202 1.001 50 30 ADEARN N#Cc1nccn1CC[C@@H]1CCCO1 87342968 526793798 /nfs/dbraw/zinc/79/37/98/526793798.db2.gz HREAOZAJQMGVMR-VIFPVBQESA-N 0 0 191.234 1.324 50 30 ADEARN N/C(=N/O)c1cc(F)cc(F)c1 6862788 526802122 /nfs/dbraw/zinc/80/21/22/526802122.db2.gz GYTSCORJTXOMMI-UHFFFAOYSA-N 0 0 172.134 1.059 50 30 ADEARN N/C(=N\O)C1CCCCC1 15446195 526806134 /nfs/dbraw/zinc/80/61/34/526806134.db2.gz BJIYJPYMLUBLJP-UHFFFAOYSA-N 0 0 142.202 1.313 50 30 in-vitro ADEARN N/C(=N\O)c1ccc(F)c(F)c1 6862846 526807090 /nfs/dbraw/zinc/80/70/90/526807090.db2.gz OGCLGUHODKKLSH-UHFFFAOYSA-N 0 0 172.134 1.059 50 30 in-vitro ADEARN N/C(Cc1ccc(F)c(F)c1)=N\O 6862867 526815089 /nfs/dbraw/zinc/81/50/89/526815089.db2.gz DCWILVWGXRCHHR-UHFFFAOYSA-N 0 0 186.161 1.254 50 30 ADEARN C=C(CO)C[Si](C)(C)C 169838003 526884587 /nfs/dbraw/zinc/88/45/87/526884587.db2.gz BWNLJXBYSUHUET-UHFFFAOYSA-N 0 0 144.290 1.873 50 30 ADEARN C=C(CO)Oc1cnc(SC)nc1 392430 526885176 /nfs/dbraw/zinc/88/51/76/526885176.db2.gz WRCBQKFJOUQNCF-UHFFFAOYSA-N 0 0 198.247 1.083 50 30 ADEARN O=C1C=CN(c2ccccc2)C1 5572186 526960413 /nfs/dbraw/zinc/96/04/13/526960413.db2.gz LOJDBGHEMGGHNF-UHFFFAOYSA-N 0 0 159.188 1.589 50 30 ADEARN C=CCCC(=O)OC 2522343 527079195 /nfs/dbraw/zinc/07/91/95/527079195.db2.gz SHCSFZHSNSGTOP-UHFFFAOYSA-N 0 0 114.144 1.126 50 30 endogenous,in-man ADEARN O=C1C(=NO)Cc2cc(F)ccc21 253390074 527123231 /nfs/dbraw/zinc/12/32/31/527123231.db2.gz YROMJMAABBSDLY-UHFFFAOYSA-N 0 0 179.150 1.395 50 30 ADEARN C=CCCCCCO 2559788 527137526 /nfs/dbraw/zinc/13/75/26/527137526.db2.gz UFULDTPDHIRNGS-UHFFFAOYSA-N 0 0 114.188 1.725 50 30 ADEARN C#Cc1ccsc1 2526546 527465857 /nfs/dbraw/zinc/46/58/57/527465857.db2.gz MJHLPKWONJUCFK-UHFFFAOYSA-N 0 0 108.165 1.729 50 30 in-vitro ADEARN C#Cc1ccccc1F 2569924 527465971 /nfs/dbraw/zinc/46/59/71/527465971.db2.gz YFPQIXUNBPQKQR-UHFFFAOYSA-N 0 0 120.126 1.807 50 30 in-vitro ADEARN FC(F)(F)[C@@]1(F)OC1(F)F 4266015 527678192 /nfs/dbraw/zinc/67/81/92/527678192.db2.gz PGFXOWRDDHCDTE-PVQJCKRUSA-N 0 0 166.020 1.838 50 30 ADEARN