smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNc1cccc(Cl)c1C(=O)OC 203785065 533065192 /nfs/dbraw/zinc/06/51/92/533065192.db2.gz NQAWGTMGDCIXAS-UHFFFAOYSA-N 0 0 199.637 2.168 50 0 in-vitro AEAARN C[Si](C)(C)CCCCO 169817328 533590561 /nfs/dbraw/zinc/59/05/61/533590561.db2.gz MDJXWYVEZHDNPO-UHFFFAOYSA-N 0 0 146.306 2.097 50 0 AEAARN COc1ccccc1OC(=O)C(C)C 364009 534191124 /nfs/dbraw/zinc/19/11/24/534191124.db2.gz YXJFCJJDNPANPU-UHFFFAOYSA-N 0 0 194.230 2.257 50 0 AEAARN COc1ccccc1OC(=O)C1CC1 364003 534191674 /nfs/dbraw/zinc/19/16/74/534191674.db2.gz QASISOHPPKHXGA-UHFFFAOYSA-N 0 0 192.214 2.011 50 0 AEAARN COc1ccc(OC(=O)C(C)C)cc1 362606 534214448 /nfs/dbraw/zinc/21/44/48/534214448.db2.gz WKQWJJFHPKIPDM-UHFFFAOYSA-N 0 0 194.230 2.257 50 0 AEAARN Cc1ccccc1C(=O)N1CCCC1 580994 534794169 /nfs/dbraw/zinc/79/41/69/534794169.db2.gz BYKLMXBCNKNGLB-UHFFFAOYSA-N 0 0 189.258 2.231 50 0 AEAARN Cc1ccccc1NCc1ncc[nH]1 49714600 534824282 /nfs/dbraw/zinc/82/42/82/534824282.db2.gz HUKQRTQVLYXDER-UHFFFAOYSA-N 0 0 187.246 2.330 50 0 AEAARN O=Cc1ccccc1OCC1CC1 20079269 534855781 /nfs/dbraw/zinc/85/57/81/534855781.db2.gz YPXZBUQPDJHULR-UHFFFAOYSA-N 0 0 176.215 2.288 50 0 in-vitro AEAARN CCCCCCSc1nc[nH]n1 4344131 534998233 /nfs/dbraw/zinc/99/82/33/534998233.db2.gz NZXRSXPNMMTVHB-UHFFFAOYSA-N 0 0 185.296 2.477 50 0 AEAARN CN1CCCc2ccccc21 1628245 536398304 /nfs/dbraw/zinc/39/83/04/536398304.db2.gz YVBSECQAHGIWNF-UHFFFAOYSA-N 0 0 147.221 2.069 50 0 in-vitro AEAARN COC(=O)N1CCCc2ccccc21 1431613 536426554 /nfs/dbraw/zinc/42/65/54/536426554.db2.gz YKZYDUABWXPWAS-UHFFFAOYSA-N 0 0 191.230 2.206 50 0 in-vitro AEAARN CC1CCC(NC(=O)C2CCC2)CC1 12986350 537776792 /nfs/dbraw/zinc/77/67/92/537776792.db2.gz ZPXAXEZDONLDOO-UHFFFAOYSA-N 0 0 195.306 2.481 50 0 AEAARN Cc1conc1-c1cccc(N)c1 675068455 537776840 /nfs/dbraw/zinc/77/68/40/537776840.db2.gz YHYOIGSBFVNJBA-UHFFFAOYSA-N 0 0 174.203 2.232 50 0 AEAARN 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573991727 /nfs/dbraw/zinc/99/17/27/573991727.db2.gz AFGDXXKKQOSOMG-UHFFFAOYSA-N 0 0 193.637 2.312 50 0 AEAARN Cc1c(N)noc1-c1ccccc1 85278284 574026155 /nfs/dbraw/zinc/02/61/55/574026155.db2.gz DFYYXEYQFSSWJD-UHFFFAOYSA-N 0 0 174.203 2.232 50 0 AEAARN Cc1cc(C)c(OCCF)c(N)c1 87774143 574030008 /nfs/dbraw/zinc/03/00/08/574030008.db2.gz GCIIIQBBTFSBJA-UHFFFAOYSA-N 0 0 183.226 2.234 50 0 AEAARN CC[C@@H]1Oc2cc(F)cc(F)c2C1=O 113208654 574046729 /nfs/dbraw/zinc/04/67/29/574046729.db2.gz SHYXFXRFOPCMBI-ZETCQYMHSA-N 0 0 198.168 2.319 50 0 AEAARN CC[C@@H]1Oc2c(F)cccc2C1=O 113208499 574047110 /nfs/dbraw/zinc/04/71/10/574047110.db2.gz SBXYCPBWILXJRW-QMMMGPOBSA-N 0 0 180.178 2.179 50 0 AEAARN CC[C@@H]1Oc2c(F)ccc(F)c2C1=O 113208663 574047234 /nfs/dbraw/zinc/04/72/34/574047234.db2.gz SLMBEKLCRFQGSW-ZETCQYMHSA-N 0 0 198.168 2.319 50 0 AEAARN CC[C@@H]1Oc2c(ccc(F)c2F)C1=O 113208657 574047279 /nfs/dbraw/zinc/04/72/79/574047279.db2.gz QSTJKUOMXYVZLM-ZETCQYMHSA-N 0 0 198.168 2.319 50 0 AEAARN CC(C)C(=O)OCc1ccccc1 1677783 574411389 /nfs/dbraw/zinc/41/13/89/574411389.db2.gz UIKJRDSCEYGECG-UHFFFAOYSA-N 0 0 178.231 2.386 50 0 endogenous,in-man AEAARN CCOC(=O)CCc1ccccc1 58257 574410943 /nfs/dbraw/zinc/41/09/43/574410943.db2.gz JAGZUIGGHGTFHO-UHFFFAOYSA-N 0 0 178.231 2.182 50 0 endogenous,in-man AEAARN CCc1nc(C)cs1 396075 574411014 /nfs/dbraw/zinc/41/10/14/574411014.db2.gz VGRVKVGGUPOCMT-UHFFFAOYSA-N 0 0 127.212 2.014 50 0 endogenous,in-man AEAARN CCC(=O)OCc1ccccc1 394884 574411020 /nfs/dbraw/zinc/41/10/20/574411020.db2.gz VHOMAPWVLKRQAZ-UHFFFAOYSA-N 0 0 164.204 2.140 50 0 endogenous,in-man AEAARN C=Cc1scnc1C 407074 574411039 /nfs/dbraw/zinc/41/10/39/574411039.db2.gz QUAMMXIRDIIGDJ-UHFFFAOYSA-N 0 0 125.196 2.095 50 0 endogenous,in-man AEAARN CC(=O)CCC=C(C)C 896810 574411087 /nfs/dbraw/zinc/41/10/87/574411087.db2.gz UHEPJGULSIKKTP-UHFFFAOYSA-N 0 0 126.199 2.322 50 0 endogenous,in-man AEAARN Cc1c[nH]c2ccccc12 897468 574411100 /nfs/dbraw/zinc/41/11/00/574411100.db2.gz ZFRKQXVRDFCRJG-UHFFFAOYSA-N 0 0 131.178 2.476 50 0 endogenous,in-man AEAARN CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1O 968128 574411122 /nfs/dbraw/zinc/41/11/22/574411122.db2.gz IAIHUHQCLTYTSF-OYNCUSHFSA-N 0 0 154.253 2.194 50 0 endogenous,in-man AEAARN CC1(C)[C@H]2CC[C@]1(C)[C@@H](O)C2 968101 574411129 /nfs/dbraw/zinc/41/11/29/574411129.db2.gz DTGKSKDOIYIVQL-OYNCUSHFSA-N 0 0 154.253 2.194 50 0 endogenous,in-man AEAARN CC(C)(O)CCc1ccccc1 1691037 574411425 /nfs/dbraw/zinc/41/14/25/574411425.db2.gz YXVSKJDFNJFXAJ-UHFFFAOYSA-N 0 0 164.248 2.390 50 0 endogenous,in-man AEAARN Cc1cccc(C)c1O 1577167 574411239 /nfs/dbraw/zinc/41/12/39/574411239.db2.gz NXXYKOUNUYWIHA-UHFFFAOYSA-N 0 0 122.167 2.009 50 0 endogenous,in-man AEAARN Cc1ccc(O)cc1C 1576886 574411253 /nfs/dbraw/zinc/41/12/53/574411253.db2.gz YCOXTKKNXUZSKD-UHFFFAOYSA-N 0 0 122.167 2.009 50 0 endogenous,in-man AEAARN CCCCOC(=O)CCC 1586750 574411277 /nfs/dbraw/zinc/41/12/77/574411277.db2.gz XUPYJHCZDLZNFP-UHFFFAOYSA-N 0 0 144.214 2.130 50 0 endogenous,in-man AEAARN CCOCc1ccccc1 1586382 574411279 /nfs/dbraw/zinc/41/12/79/574411279.db2.gz AXPZDYVDTMMLNB-UHFFFAOYSA-N 0 0 136.194 2.223 50 0 endogenous,in-man AEAARN Cc1ccc(C)c(O)c1C 1592406 574411284 /nfs/dbraw/zinc/41/12/84/574411284.db2.gz QQOMQLYQAXGHSU-UHFFFAOYSA-N 0 0 136.194 2.317 50 0 endogenous,in-man AEAARN CCCCC(=O)CC 1586745 574411285 /nfs/dbraw/zinc/41/12/85/574411285.db2.gz NGAZZOYFWWSOGK-UHFFFAOYSA-N 0 0 114.188 2.156 50 0 endogenous,in-man AEAARN CC(=O)c1cc(C)oc1C 1602945 574411291 /nfs/dbraw/zinc/41/12/91/574411291.db2.gz KBSVBCHYXYXDAG-UHFFFAOYSA-N 0 0 138.166 2.099 50 0 endogenous,in-man AEAARN Cc1ccc(C(C)(C)O)cc1 1596590 574411307 /nfs/dbraw/zinc/41/13/07/574411307.db2.gz XLPDVYGDNRIQFV-UHFFFAOYSA-N 0 0 150.221 2.222 50 0 endogenous,in-man AEAARN C/C=C/[C@@H](O)CCCC 1609510 574411318 /nfs/dbraw/zinc/41/13/18/574411318.db2.gz WGDUEFYADBRNKG-YZCDNWJKSA-N 0 0 128.215 2.114 50 0 endogenous,in-man AEAARN C/C=C/[C@H](O)CCCC 1609512 574411320 /nfs/dbraw/zinc/41/13/20/574411320.db2.gz WGDUEFYADBRNKG-JQTRYQTASA-N 0 0 128.215 2.114 50 0 endogenous,in-man AEAARN Cc1ccc(C)c(O)c1 1641024 574411337 /nfs/dbraw/zinc/41/13/37/574411337.db2.gz NKTOLZVEWDHZMU-UHFFFAOYSA-N 0 0 122.167 2.009 50 0 endogenous,in-man AEAARN CCCCCC(=O)OCC 1648304 574411348 /nfs/dbraw/zinc/41/13/48/574411348.db2.gz SHZIWNPUGXLXDT-UHFFFAOYSA-N 0 0 144.214 2.130 50 0 endogenous,in-man AEAARN CCCCCc1cccc(=O)o1 1663619 574411361 /nfs/dbraw/zinc/41/13/61/574411361.db2.gz MAUFTTLGOUBZNA-UHFFFAOYSA-N 0 0 166.220 2.373 50 0 endogenous,in-man AEAARN CCCCCCOC(C)=O 1683479 574411415 /nfs/dbraw/zinc/41/14/15/574411415.db2.gz AOGQPLXWSUTHQB-UHFFFAOYSA-N 0 0 144.214 2.130 50 0 endogenous,in-man AEAARN CC(C)CC(O)CC(C)C 1691303 574411431 /nfs/dbraw/zinc/41/14/31/574411431.db2.gz HXQPUEQDBSPXTE-UHFFFAOYSA-N 0 0 144.258 2.440 50 0 endogenous,in-man AEAARN COc1ccccc1C 1693358 574411439 /nfs/dbraw/zinc/41/14/39/574411439.db2.gz DTFKRVXLBCAIOZ-UHFFFAOYSA-N 0 0 122.167 2.004 50 0 endogenous,in-man AEAARN CCCCOC(=O)CC(C)C 1693320 574411440 /nfs/dbraw/zinc/41/14/40/574411440.db2.gz AYWJSCLAAPJZEF-UHFFFAOYSA-N 0 0 158.241 2.376 50 0 endogenous,in-man AEAARN CCCc1ccc(O)cc1 1692500 574411442 /nfs/dbraw/zinc/41/14/42/574411442.db2.gz KLSLBUSXWBJMEC-UHFFFAOYSA-N 0 0 136.194 2.345 50 0 endogenous,in-man AEAARN COc1ccc(C)cc1 1693359 574411445 /nfs/dbraw/zinc/41/14/45/574411445.db2.gz CHLICZRVGGXEOD-UHFFFAOYSA-N 0 0 122.167 2.004 50 0 endogenous,in-man AEAARN CCCc1ccccc1O 1692499 574411448 /nfs/dbraw/zinc/41/14/48/574411448.db2.gz LCHYEKKJCUJAKN-UHFFFAOYSA-N 0 0 136.194 2.345 50 0 endogenous,in-man AEAARN COC(=O)CCCc1ccccc1 1720924 574411467 /nfs/dbraw/zinc/41/14/67/574411467.db2.gz YRYZGVBKMWFWGT-UHFFFAOYSA-N 0 0 178.231 2.182 50 0 endogenous,in-man AEAARN COc1ccc(C)cc1C 1723266 574411492 /nfs/dbraw/zinc/41/14/92/574411492.db2.gz UJCFZCTTZWHRNL-UHFFFAOYSA-N 0 0 136.194 2.312 50 0 endogenous,in-man AEAARN CCCOC(=O)c1ccccc1 1758084 574411504 /nfs/dbraw/zinc/41/15/04/574411504.db2.gz UDEWPOVQBGFNGE-UHFFFAOYSA-N 0 0 164.204 2.253 50 0 endogenous,in-man AEAARN CC(C)[C@@H]1CC[C@@H](C)CC(=O)O1 1850046 574411531 /nfs/dbraw/zinc/41/15/31/574411531.db2.gz GGAXPLCKKANQED-BDAKNGLRSA-N 0 0 170.252 2.374 50 0 endogenous,in-man AEAARN Cc1ccc(C=O)c(C)c1 1850617 574411581 /nfs/dbraw/zinc/41/15/81/574411581.db2.gz GISVICWQYMUPJF-UHFFFAOYSA-N 0 0 134.178 2.116 50 0 endogenous,in-man AEAARN CC(C)CC(=O)OCc1ccco1 1850675 574411588 /nfs/dbraw/zinc/41/15/88/574411588.db2.gz FKGUIBCHHSHJNQ-UHFFFAOYSA-N 0 0 182.219 2.369 50 0 endogenous,in-man AEAARN CCCCOC(=O)[C@H](C)CC 1850619 574411589 /nfs/dbraw/zinc/41/15/89/574411589.db2.gz OTKQNSSMCDLVQV-MRVPVSSYSA-N 0 0 158.241 2.376 50 0 endogenous,in-man AEAARN CCCCOC(=O)[C@@H](C)CC 1850618 574411591 /nfs/dbraw/zinc/41/15/91/574411591.db2.gz OTKQNSSMCDLVQV-QMMMGPOBSA-N 0 0 158.241 2.376 50 0 endogenous,in-man AEAARN CCC[C@@H](O)Cc1ccccc1 1850936 574411620 /nfs/dbraw/zinc/41/16/20/574411620.db2.gz FCURFTSXOIATDW-LLVKDONJSA-N 0 0 164.248 2.390 50 0 endogenous,in-man AEAARN CCC[C@H](O)Cc1ccccc1 1850935 574411631 /nfs/dbraw/zinc/41/16/31/574411631.db2.gz FCURFTSXOIATDW-NSHDSACASA-N 0 0 164.248 2.390 50 0 endogenous,in-man AEAARN CCCC[C@@H]1CCCC(=O)O1 2027286 574411703 /nfs/dbraw/zinc/41/17/03/574411703.db2.gz PXRBWNLUQYZAAX-MRVPVSSYSA-N 0 0 156.225 2.272 50 0 endogenous,in-man AEAARN CCCCCCC(=O)OC 2041110 574411769 /nfs/dbraw/zinc/41/17/69/574411769.db2.gz XNCNNDVCAUWAIT-UHFFFAOYSA-N 0 0 144.214 2.130 50 0 endogenous,in-man AEAARN CC(C)OC(=O)c1ccccc1 2040153 574411770 /nfs/dbraw/zinc/41/17/70/574411770.db2.gz FEXQDZTYJVXMOS-UHFFFAOYSA-N 0 0 164.204 2.252 50 0 endogenous,in-man AEAARN S=C1CC=CS1 2169156 574411829 /nfs/dbraw/zinc/41/18/29/574411829.db2.gz SWEDAZLCYJDAGW-UHFFFAOYSA-N 0 0 116.210 2.037 50 0 endogenous,in-man AEAARN CCCC[C@H]1CCCC(=O)O1 5239363 574412469 /nfs/dbraw/zinc/41/24/69/574412469.db2.gz PXRBWNLUQYZAAX-QMMMGPOBSA-N 0 0 156.225 2.272 50 0 endogenous,in-man AEAARN C/C=C(/C)C(=O)OCC(C)C 5132507 574412407 /nfs/dbraw/zinc/41/24/07/574412407.db2.gz XDEGQMQKHFPBEW-YVMONPNESA-N 0 0 156.225 2.152 50 0 endogenous,in-man AEAARN CC/C=C\CCCCO 5225126 574412459 /nfs/dbraw/zinc/41/24/59/574412459.db2.gz VDHRTASWKDTLER-ARJAWSKDSA-N 0 0 128.215 2.115 50 0 endogenous,in-man AEAARN CC(C)[C@@H]1CC[C@@H](C)[C@H](O)C1 5735761 574412552 /nfs/dbraw/zinc/41/25/52/574412552.db2.gz ULJXKUJMXIVDOY-OPRDCNLKSA-N 0 0 156.269 2.440 50 0 endogenous,in-man AEAARN CCCCC/C=C\C(=O)OC 31284479 574414030 /nfs/dbraw/zinc/41/40/30/574414030.db2.gz CJBQSBZJDJHMLF-FPLPWBNLSA-N 0 0 156.225 2.296 50 0 endogenous,in-man AEAARN FC(F)(F)C(F)(F)Cl 42804200 574414818 /nfs/dbraw/zinc/41/48/18/574414818.db2.gz RFCAUADVODFSLZ-UHFFFAOYSA-N 0 0 154.465 2.380 50 0 endogenous,in-man AEAARN Cc1cc(-c2ccsc2)n[nH]1 3884435 486709030 /nfs/dbraw/zinc/70/90/30/486709030.db2.gz CCQFACBCHAPXJS-UHFFFAOYSA-N 0 0 164.233 2.447 50 0 AEAARN C[C@@H](c1ccccc1)N(C)N=O 5735466 486709815 /nfs/dbraw/zinc/70/98/15/486709815.db2.gz BSVVIIHAZGTBGJ-QMMMGPOBSA-N 0 0 164.208 2.361 50 0 AEAARN CCCNC(=O)c1c(C)oc(C)c1C 12916913 486711122 /nfs/dbraw/zinc/71/11/22/486711122.db2.gz NEWUSIRUFQACBX-UHFFFAOYSA-N 0 0 195.262 2.345 50 0 AEAARN CCC1=CO[C@@](CC)(CO)CC1 33608937 486715565 /nfs/dbraw/zinc/71/55/65/486715565.db2.gz IHEGBLXFHBDDSW-SNVBAGLBSA-N 0 0 170.252 2.232 50 0 AEAARN CCC1=CO[C@](CC)(CO)CC1 33608939 486715711 /nfs/dbraw/zinc/71/57/11/486715711.db2.gz IHEGBLXFHBDDSW-JTQLQIEISA-N 0 0 170.252 2.232 50 0 AEAARN c1ccc2oc(Cn3ccnc3)nc2c1 32860170 486715723 /nfs/dbraw/zinc/71/57/23/486715723.db2.gz SZGPGVPALOVRHB-UHFFFAOYSA-N 0 0 199.213 2.073 50 0 AEAARN CC[C@H](C)n1nc(C)cc1C 40931544 486723739 /nfs/dbraw/zinc/72/37/39/486723739.db2.gz GVDOTJNYXQVSNI-QMMMGPOBSA-N 0 0 152.241 2.471 50 0 AEAARN O=Cc1cnc(CC(F)(F)F)s1 42413458 486725875 /nfs/dbraw/zinc/72/58/75/486725875.db2.gz OZWZNHZZNKPMJO-UHFFFAOYSA-N 0 0 195.165 2.060 50 0 in-vitro AEAARN CCN(C(C)=O)c1cc(C)ccc1O 670421137 486740359 /nfs/dbraw/zinc/74/03/59/486740359.db2.gz JNIUDSLXGNRWOH-UHFFFAOYSA-N 0 0 193.246 2.073 50 0 AEAARN Cc1noc(-c2ccsc2)n1 61957959 486763960 /nfs/dbraw/zinc/76/39/60/486763960.db2.gz XTOXEMVKQUJMFN-UHFFFAOYSA-N 0 0 166.205 2.107 50 0 AEAARN Cc1noc(-c2cccs2)n1 61957957 486764826 /nfs/dbraw/zinc/76/48/26/486764826.db2.gz ZKUWMKFQHCKCDQ-UHFFFAOYSA-N 0 0 166.205 2.107 50 0 AEAARN C[C@@H]1CNc2cc(F)c(F)cc2O1 62520407 486766225 /nfs/dbraw/zinc/76/62/25/486766225.db2.gz GNRZBWDGLUNUGO-RXMQYKEDSA-N 0 0 185.173 2.158 50 0 AEAARN C[C@H]1CNc2cc(F)c(F)cc2O1 62520411 486766760 /nfs/dbraw/zinc/76/67/60/486766760.db2.gz GNRZBWDGLUNUGO-YFKPBYRVSA-N 0 0 185.173 2.158 50 0 AEAARN CC(C)CC(=O)C1CCOCC1 68956580 486772187 /nfs/dbraw/zinc/77/21/87/486772187.db2.gz AUMNEQZRTWJFLC-UHFFFAOYSA-N 0 0 170.252 2.028 50 0 AEAARN COCCOc1ccccc1Cl 70233935 486783067 /nfs/dbraw/zinc/78/30/67/486783067.db2.gz YPBPZGBZHBKLLF-UHFFFAOYSA-N 0 0 186.638 2.365 50 0 AEAARN Cc1cc2nc(N)sc2cc1F 82727126 486824425 /nfs/dbraw/zinc/82/44/25/486824425.db2.gz JGZJYHGZDSPLQH-UHFFFAOYSA-N 0 0 182.223 2.326 50 0 AEAARN O=C1CC(c2ccc(F)cc2F)C1 83119913 486831525 /nfs/dbraw/zinc/83/15/25/486831525.db2.gz QUKQHIXLSVHVJH-UHFFFAOYSA-N 0 0 182.169 2.411 50 0 AEAARN Cc1cc(C=O)c2c(n1)CCCC2 107268071 486921251 /nfs/dbraw/zinc/92/12/51/486921251.db2.gz OJCZPYXJCAQNJJ-UHFFFAOYSA-N 0 0 175.231 2.081 50 0 AEAARN O=c1ccc(Cl)c(Cl)[nH]1 114829476 486925951 /nfs/dbraw/zinc/92/59/51/486925951.db2.gz BIZWANSOFTWATG-UHFFFAOYSA-N 0 0 163.991 2.094 50 0 AEAARN CSc1ccc(Cl)nc1 115333989 486926101 /nfs/dbraw/zinc/92/61/01/486926101.db2.gz GKQDGTBDVTVIDS-UHFFFAOYSA-N 0 0 159.641 2.457 50 0 AEAARN O[C@@H]1CC2(CCC2)Oc2ccccc21 160733918 486977747 /nfs/dbraw/zinc/97/77/47/486977747.db2.gz CDYBBWZDEILKRO-SNVBAGLBSA-N 0 0 190.242 2.425 50 0 AEAARN O[C@H]1CC2(CCC2)Oc2ccccc21 160734030 486977764 /nfs/dbraw/zinc/97/77/64/486977764.db2.gz CDYBBWZDEILKRO-JTQLQIEISA-N 0 0 190.242 2.425 50 0 AEAARN Cc1nc2ccc(O)c(C)c2o1 169225079 487008260 /nfs/dbraw/zinc/00/82/60/487008260.db2.gz SSBKSZIPPDCYEA-UHFFFAOYSA-N 0 0 163.176 2.150 50 0 AEAARN CC(=O)c1cc2ncccc2nc1C 196352442 487010870 /nfs/dbraw/zinc/01/08/70/487010870.db2.gz JFQNGGWEMKYFDS-UHFFFAOYSA-N 0 0 186.214 2.141 50 0 AEAARN C=Cc1cc(C)ccc1C=O 198639103 487014446 /nfs/dbraw/zinc/01/44/46/487014446.db2.gz AEDOBPDTRHMYIK-UHFFFAOYSA-N 0 0 146.189 2.451 50 0 AEAARN Cc1nc(Cl)c2cc(C)[nH]c2n1 201745517 487017962 /nfs/dbraw/zinc/01/79/62/487017962.db2.gz CQRHTSFHCJFYEX-UHFFFAOYSA-N 0 0 181.626 2.228 50 0 in-vitro AEAARN FCc1ccnc(Br)c1 214584301 487025763 /nfs/dbraw/zinc/02/57/63/487025763.db2.gz FOLJXDHMHVOMQI-UHFFFAOYSA-N 0 0 190.015 2.314 50 0 in-vitro AEAARN c1nc(-c2nc(C3CC3)no2)cs1 306479895 487158254 /nfs/dbraw/zinc/15/82/54/487158254.db2.gz KNHBVSMUPGJHKY-UHFFFAOYSA-N 0 0 193.231 2.071 50 0 AEAARN CC[C@@H](C)n1c(C)cc(C(N)=O)c1C 2638000 582507857 /nfs/dbraw/zinc/50/78/57/582507857.db2.gz NPLVCSBWZHWULY-SSDOTTSWSA-N 0 0 194.278 2.175 50 0 AEAARN CC(=O)N(C)c1c(C)cccc1C 6071664 582507874 /nfs/dbraw/zinc/50/78/74/582507874.db2.gz FPQRDECXMGHKJX-UHFFFAOYSA-N 0 0 177.247 2.286 50 0 AEAARN CCCCCSc1nccc(=O)[nH]1 1770552 582512971 /nfs/dbraw/zinc/51/29/71/582512971.db2.gz NMGGZXMGGSESHM-UHFFFAOYSA-N 0 0 198.291 2.052 50 0 AEAARN CC(C)c1cn(-c2ccccc2)nn1 142664409 582524885 /nfs/dbraw/zinc/52/48/85/582524885.db2.gz DZONFFIURCDDRY-UHFFFAOYSA-N 0 0 187.246 2.391 50 0 AEAARN CCCC(O)=CC(=O)C(C)(C)C 34410096 582531205 /nfs/dbraw/zinc/53/12/05/582531205.db2.gz KBOBBVDOPFIWIT-UHFFFAOYSA-N 0 0 170.252 2.361 50 0 AEAARN C[C@@H]1CC[C@@H](C)[C@@H](C)C1=O 6031070 582540048 /nfs/dbraw/zinc/54/00/48/582540048.db2.gz BUKYTXOAQJIBTL-BWZBUEFSSA-N 0 0 140.226 2.258 50 0 AEAARN C[Si](C)(C)c1cccc(C=O)c1 196030397 582662509 /nfs/dbraw/zinc/66/25/09/582662509.db2.gz ZNFLHCKSMCSEGW-UHFFFAOYSA-N 0 0 178.307 2.044 50 0 AEAARN O[C@H]1CCC=CCCC=CCC[C@@H]1O 263593499 582698515 /nfs/dbraw/zinc/69/85/15/582698515.db2.gz BHYILZSOXKSYCF-RYUDHWBXSA-N 0 0 196.290 2.175 50 0 AEAARN c1ccc(NCc2ccco2)nc1 6059359 582700491 /nfs/dbraw/zinc/70/04/91/582700491.db2.gz YKUSVJBNBLEXPD-UHFFFAOYSA-N 0 0 174.203 2.287 50 0 in-vitro AEAARN O=c1[nH]cc(Cl)c2sccc12 19721602 582703187 /nfs/dbraw/zinc/70/31/87/582703187.db2.gz UXAIBZJDLXCTTM-UHFFFAOYSA-N 0 0 185.635 2.243 50 0 AEAARN CC(C)C(=O)N1CCCCCCC1 20495774 582703889 /nfs/dbraw/zinc/70/38/89/582703889.db2.gz LLJUCIICGSBSGM-UHFFFAOYSA-N 0 0 183.295 2.435 50 0 AEAARN CCCNC(=O)N1CCCCCCC1 20515172 582704746 /nfs/dbraw/zinc/70/47/46/582704746.db2.gz PRSXIHQDJFLQGR-UHFFFAOYSA-N 0 0 198.310 2.372 50 0 AEAARN O[C@H]1c2ccccc2CC[C@H]1F 22002820 582705537 /nfs/dbraw/zinc/70/55/37/582705537.db2.gz IVZGIIWWMALWLW-ZJUUUORDSA-N 0 0 166.195 2.004 50 0 AEAARN COc1ccc2c(c1CO)CCCC2 213632574 582705664 /nfs/dbraw/zinc/70/56/64/582705664.db2.gz DUXUSLLGHPYFIJ-UHFFFAOYSA-N 0 0 192.258 2.066 50 0 AEAARN CCC(/C=C/[N+](=O)[O-])CC 51690640 582713524 /nfs/dbraw/zinc/71/35/24/582713524.db2.gz QHUAJXOHQCDIFK-AATRIKPKSA-N 0 0 143.186 2.213 50 0 AEAARN FC(F)n1cncc1Br 757121387 582941961 /nfs/dbraw/zinc/94/19/61/582941961.db2.gz LHJRWCMACQYPNR-UHFFFAOYSA-N 0 0 196.982 2.041 50 0 AEAARN c1coc(Cc2ccco2)c1 2003738 583082823 /nfs/dbraw/zinc/08/28/23/583082823.db2.gz YHGNXEIQSHICNK-UHFFFAOYSA-N 0 0 148.161 2.463 50 0 endogenous,in-man AEAARN F[C@H]1CCCN(c2nccs2)C1 846745953 583159410 /nfs/dbraw/zinc/15/94/10/583159410.db2.gz PQAPFVWNVIMZRL-ZETCQYMHSA-N 0 0 186.255 2.081 50 0 AEAARN F[C@@H]1CCCN(c2nccs2)C1 846745952 583159509 /nfs/dbraw/zinc/15/95/09/583159509.db2.gz PQAPFVWNVIMZRL-SSDOTTSWSA-N 0 0 186.255 2.081 50 0 AEAARN C=CC(=O)N1Cc2ccccc2[C@H]1C 848979335 583170969 /nfs/dbraw/zinc/17/09/69/583170969.db2.gz NEAQYRHVZMFRNM-SECBINFHSA-N 0 0 187.242 2.276 50 0 AEAARN C=CC(=O)N1Cc2ccccc2[C@@H]1C 848979338 583171673 /nfs/dbraw/zinc/17/16/73/583171673.db2.gz NEAQYRHVZMFRNM-VIFPVBQESA-N 0 0 187.242 2.276 50 0 AEAARN O=C1CCCN1/C=C/c1ccsc1 849477397 583180422 /nfs/dbraw/zinc/18/04/22/583180422.db2.gz CWFZLEJXFMGAFQ-ZZXKWVIFSA-N 0 0 193.271 2.341 50 0 AEAARN C=CC(=O)Nc1ccc(C(F)F)nc1 863970661 583314127 /nfs/dbraw/zinc/31/41/27/583314127.db2.gz RKHNFMULFWGQIR-UHFFFAOYSA-N 0 0 198.172 2.144 50 0 AEAARN C=CC(=O)Nc1scnc1C1CC1 863970199 583314245 /nfs/dbraw/zinc/31/42/45/583314245.db2.gz DTUCWYJQGVBESA-UHFFFAOYSA-N 0 0 194.259 2.145 50 0 AEAARN CN(CC(C)(C)C)c1ccc(F)nn1 865499330 583326205 /nfs/dbraw/zinc/32/62/05/583326205.db2.gz IXKNXQOVJMZZPT-UHFFFAOYSA-N 0 0 197.257 2.098 50 0 AEAARN Cc1cccc(Br)n1 396090 583468993 /nfs/dbraw/zinc/46/89/93/583468993.db2.gz SOHDPICLICFSOP-UHFFFAOYSA-N 0 0 172.025 2.153 50 0 in-vitro AEAARN CCCC(=O)CCCC(=O)OCC 2379061 583470359 /nfs/dbraw/zinc/47/03/59/583470359.db2.gz PNHVXYJIXFZRGA-UHFFFAOYSA-N 0 0 186.251 2.089 50 0 AEAARN CCOC(=O)CCCCCC(C)=O 1726107 583487986 /nfs/dbraw/zinc/48/79/86/583487986.db2.gz IJIXKXZGLVMEDN-UHFFFAOYSA-N 0 0 186.251 2.089 50 0 AEAARN c1cnc(N[C@@H]2CCC[C@H]3C[C@H]32)nc1 306238031 490117272 /nfs/dbraw/zinc/11/72/72/490117272.db2.gz PLTBVCDFPCGYJU-IVZWLZJFSA-N 0 0 189.262 2.077 50 0 AEAARN C[C@H](O)CCc1ccccc1 1695428 491020867 /nfs/dbraw/zinc/02/08/67/491020867.db2.gz GDWRKZLROIFUML-VIFPVBQESA-N 0 0 150.221 2.000 50 0 endogenous,in-man AEAARN CC(C)COc1ccc(CCO)cc1 1695477 491020878 /nfs/dbraw/zinc/02/08/78/491020878.db2.gz LJSXOXDYTHBFIT-UHFFFAOYSA-N 0 0 194.274 2.256 50 0 AEAARN CC(C)Cc1ccc(CCO)cc1 1695474 491020883 /nfs/dbraw/zinc/02/08/83/491020883.db2.gz CBKUDUSUCXBKIE-UHFFFAOYSA-N 0 0 178.275 2.420 50 0 in-vitro AEAARN CCCCOc1ccc(CO)cc1 1695449 491020888 /nfs/dbraw/zinc/02/08/88/491020888.db2.gz MGKNBDBZIKPUFM-UHFFFAOYSA-N 0 0 180.247 2.358 50 0 AEAARN CC[C@@H](C)Oc1ccc(CO)cc1 1695450 491020897 /nfs/dbraw/zinc/02/08/97/491020897.db2.gz WFQFPWAJNZTQEY-SECBINFHSA-N 0 0 180.247 2.356 50 0 AEAARN CC(C)Cc1ccc(C=O)cn1 82404552 491022191 /nfs/dbraw/zinc/02/21/91/491022191.db2.gz JKIKKRBCZBSLGV-UHFFFAOYSA-N 0 0 163.220 2.093 50 0 AEAARN CC(C)CC1(CNC(N)=O)CCCC1 87256968 491030238 /nfs/dbraw/zinc/03/02/38/491030238.db2.gz DQDLFKHHHKISCV-UHFFFAOYSA-N 0 0 198.310 2.261 50 0 AEAARN CCC(=O)Nc1ccnc(C)c1Cl 306608941 491053934 /nfs/dbraw/zinc/05/39/34/491053934.db2.gz XKOJNUYGRRKCOM-UHFFFAOYSA-N 0 0 198.653 2.392 50 0 AEAARN Cc1nc(Cl)c2[nH]c(C)cc2n1 78061558 1188775449 /nfs/dbraw/zinc/77/54/49/1188775449.db2.gz CQNXCCXQBKWANP-UHFFFAOYSA-N 0 0 181.626 2.228 50 0 AEAARN CC1=CC[C@@H]2[C@H]1CCC21OCCO1 71786899 1188775542 /nfs/dbraw/zinc/77/55/42/1188775542.db2.gz KCYNJPDJHPPCAZ-VHSXEESVSA-N 0 0 180.247 2.106 50 0 AEAARN Cc1cc(N)c(N)c(Cl)c1C 146638582 1188779573 /nfs/dbraw/zinc/77/95/73/1188779573.db2.gz OVJOORGQOQVHCY-UHFFFAOYSA-N 0 0 170.643 2.121 50 0 AEAARN CN(C)c1ccc([Si](C)(C)C)cc1 169818289 1188782190 /nfs/dbraw/zinc/78/21/90/1188782190.db2.gz XWSAQLPVZORNHH-UHFFFAOYSA-N 0 0 193.366 2.298 50 0 AEAARN C[C@@H]1OC[C@@H]2Cc3ccccc3[C@@H]2O1 4956375 697617962 /nfs/dbraw/zinc/61/79/62/697617962.db2.gz JENHLSGTOXISDS-UBHAPETDSA-N 0 0 190.242 2.293 50 0 AEAARN C[C@@H]1OC[C@H]2Cc3ccccc3[C@@H]2O1 4956378 697617968 /nfs/dbraw/zinc/61/79/68/697617968.db2.gz JENHLSGTOXISDS-HLUHBDAQSA-N 0 0 190.242 2.293 50 0 AEAARN CC[C@@H]1S[C@H](C)C[C@@H](O)[C@@H]1C 22015459 697619102 /nfs/dbraw/zinc/61/91/02/697619102.db2.gz DMTMCTVSIABXHQ-XAVMHZPKSA-N 0 0 174.309 2.287 50 0 AEAARN Cc1ccc2c(c1)C(=O)CO2 200904853 697681509 /nfs/dbraw/zinc/68/15/09/697681509.db2.gz QSHSWEPLQGJFBP-UHFFFAOYSA-N 0 0 148.161 2.447 50 0 AEAARN CCCCc1c(Cl)cnn1C 757121736 698086679 /nfs/dbraw/zinc/08/66/79/698086679.db2.gz KSBRRGISUCVSBY-UHFFFAOYSA-N 0 0 172.659 2.416 50 0 AEAARN CCCc1c(Cl)cnn1C 757120714 698086712 /nfs/dbraw/zinc/08/67/12/698086712.db2.gz ABYIIIZYFRQWSL-UHFFFAOYSA-N 0 0 158.632 2.026 50 0 AEAARN CC[C@@H]1S[C@H](C)C[C@@H](O)[C@H]1C 822743035 698108036 /nfs/dbraw/zinc/10/80/36/698108036.db2.gz DMTMCTVSIABXHQ-BGZDPUMWSA-N 0 0 174.309 2.287 50 0 AEAARN CC[C@@H]1S[C@H](C)C[C@H](O)[C@H]1C 822743040 698108093 /nfs/dbraw/zinc/10/80/93/698108093.db2.gz DMTMCTVSIABXHQ-HXFLIBJXSA-N 0 0 174.309 2.287 50 0 AEAARN CC[C@@H]1S[C@H](C)C[C@H](O)[C@@H]1C 822743041 698108200 /nfs/dbraw/zinc/10/82/00/698108200.db2.gz DMTMCTVSIABXHQ-XGEHTFHBSA-N 0 0 174.309 2.287 50 0 AEAARN CC1(C)CCc2nnc(C3CC3)n2C1 952992403 698189561 /nfs/dbraw/zinc/18/95/61/698189561.db2.gz MERIWTDVZSXQEB-UHFFFAOYSA-N 0 0 191.278 2.128 50 0 AEAARN c1ccc(SCc2cocn2)nc1 952987934 698189608 /nfs/dbraw/zinc/18/96/08/698189608.db2.gz ZSZAAEZFANEQRG-UHFFFAOYSA-N 0 0 192.243 2.362 50 0 AEAARN Cc1ccc2cccnc2c1CO 958528008 698189798 /nfs/dbraw/zinc/18/97/98/698189798.db2.gz LVBRWDFMDJNULI-UHFFFAOYSA-N 0 0 173.215 2.036 50 0 AEAARN CCc1nc(C2CCC2)cc(=O)[nH]1 958527591 698189817 /nfs/dbraw/zinc/18/98/17/698189817.db2.gz AQNKHVROOKZUMW-UHFFFAOYSA-N 0 0 178.235 2.012 50 0 AEAARN Fc1cccc(Nc2ncccn2)c1 141450239 325623735 /nfs/dbraw/zinc/62/37/35/325623735.db2.gz YRJXWQWUKDOUHR-UHFFFAOYSA-N 0 0 189.193 2.359 50 0 AEAARN CC1(C)CCC(=O)[C@H](F)C1 221348722 325628910 /nfs/dbraw/zinc/62/89/10/325628910.db2.gz FRWCBKFSMIEGGT-ZCFIWIBFSA-N 0 0 144.189 2.104 50 0 AEAARN Cc1cnn(C2CCCCC2)c(=O)c1 536953737 325669725 /nfs/dbraw/zinc/66/97/25/325669725.db2.gz JGZSQVZKGRUXPT-UHFFFAOYSA-N 0 0 192.262 2.057 50 0 AEAARN Nc1ccccc1N1CCCCC1 37777 132177749 /nfs/dbraw/zinc/17/77/49/132177749.db2.gz OYECAJPUPWFCSL-UHFFFAOYSA-N 0 0 176.263 2.259 50 0 in-vitro AEAARN CCN1CCCc2cc(C=O)ccc21 493835 132178072 /nfs/dbraw/zinc/17/80/72/132178072.db2.gz HECOXRHQBXAJPZ-UHFFFAOYSA-N 0 0 189.258 2.272 50 0 AEAARN Clc1cc(N2CCCCC2)ncn1 343453 132178100 /nfs/dbraw/zinc/17/81/00/132178100.db2.gz MJONHQHUVJXBRU-UHFFFAOYSA-N 0 0 197.669 2.120 50 0 in-vitro AEAARN O=Cc1ccc(N2CCCCC2)cc1 323219 132178121 /nfs/dbraw/zinc/17/81/21/132178121.db2.gz ILJVPSVCFVQUAD-UHFFFAOYSA-N 0 0 189.258 2.489 50 0 in-vitro AEAARN Clc1ccc(N2CCCCC2)nn1 250118 132178270 /nfs/dbraw/zinc/17/82/70/132178270.db2.gz LCZPIRFDMBEGAZ-UHFFFAOYSA-N 0 0 197.669 2.120 50 0 in-vitro AEAARN CC(=O)N1c2ccccc2CC[C@@H]1C 249636 132178292 /nfs/dbraw/zinc/17/82/92/132178292.db2.gz IJTWYLGCGAIGAQ-VIFPVBQESA-N 0 0 189.258 2.374 50 0 in-vitro AEAARN CC1=NN(c2ccccc2)C(=O)CC1 91471 132178479 /nfs/dbraw/zinc/17/84/79/132178479.db2.gz KQVXOJQOQRTUDA-UHFFFAOYSA-N 0 0 188.230 2.189 50 0 AEAARN CC(=O)N1c2ccccc2CC[C@H]1C 249638 132178541 /nfs/dbraw/zinc/17/85/41/132178541.db2.gz IJTWYLGCGAIGAQ-SECBINFHSA-N 0 0 189.258 2.374 50 0 AEAARN Oc1cccc(N2CCCCC2)c1 2510274 132179164 /nfs/dbraw/zinc/17/91/64/132179164.db2.gz YNLRDTBLEOQPQL-UHFFFAOYSA-N 0 0 177.247 2.383 50 0 in-vitro AEAARN Oc1ccccc1N1CCCCC1 2169165 132179292 /nfs/dbraw/zinc/17/92/92/132179292.db2.gz OXELIFPFCCGAJX-UHFFFAOYSA-N 0 0 177.247 2.383 50 0 in-vitro AEAARN Nc1cc(F)ccc1N1CCCCC1 2538781 132179641 /nfs/dbraw/zinc/17/96/41/132179641.db2.gz CCSBEAVDBGCSOQ-UHFFFAOYSA-N 0 0 194.253 2.398 50 0 in-vitro AEAARN Clc1nccc(N2CCCCC2)n1 1729547 132179643 /nfs/dbraw/zinc/17/96/43/132179643.db2.gz KYWPHKLNTWDUPZ-UHFFFAOYSA-N 0 0 197.669 2.120 50 0 in-vitro AEAARN Cc1cccc(N2CCC(=O)CC2)c1 2559731 132179982 /nfs/dbraw/zinc/17/99/82/132179982.db2.gz GVPYLQUBHKXFJP-UHFFFAOYSA-N 0 0 189.258 2.164 50 0 in-vitro AEAARN OCc1cccc(N2CCCCC2)c1 4272197 132180008 /nfs/dbraw/zinc/18/00/08/132180008.db2.gz HNESBVGXCDQHLJ-UHFFFAOYSA-N 0 0 191.274 2.169 50 0 in-vitro AEAARN O=Cc1ccccc1N1CCCCC1 2549355 132180062 /nfs/dbraw/zinc/18/00/62/132180062.db2.gz SMABIQIPGVQEEX-UHFFFAOYSA-N 0 0 189.258 2.489 50 0 in-vitro AEAARN OCc1ccccc1N1CCCCC1 2563835 132180087 /nfs/dbraw/zinc/18/00/87/132180087.db2.gz XWFXVEQCVPXALT-UHFFFAOYSA-N 0 0 191.274 2.169 50 0 in-vitro AEAARN Cc1cccc2c1N(N=O)CCC2 4837302 132180190 /nfs/dbraw/zinc/18/01/90/132180190.db2.gz FIUNMZYQFVTPMT-UHFFFAOYSA-N 0 0 176.219 2.429 50 0 AEAARN C[C@@H]1CCc2cc(C=O)ccc2N1C 3883024 132180197 /nfs/dbraw/zinc/18/01/97/132180197.db2.gz NKTNJOWUMHXQDA-SECBINFHSA-N 0 0 189.258 2.270 50 0 AEAARN Nc1ccc(N2CCCCC2)c(F)c1 4387180 132180272 /nfs/dbraw/zinc/18/02/72/132180272.db2.gz QBVOAZVDLKSGLR-UHFFFAOYSA-N 0 0 194.253 2.398 50 0 in-vitro AEAARN O=NN1CCCc2ccccc21 4844093 132180287 /nfs/dbraw/zinc/18/02/87/132180287.db2.gz FAWGKYZUQAMFJR-UHFFFAOYSA-N 0 0 162.192 2.121 50 0 AEAARN c1cc2c3c(c1)CCCN3CCC2 3860540 132180319 /nfs/dbraw/zinc/18/03/19/132180319.db2.gz DZFWNZJKBJOGFQ-UHFFFAOYSA-N 0 0 173.259 2.385 50 0 in-vitro AEAARN Cc1ccc2c(c1)CCCN2N=O 4837487 132180334 /nfs/dbraw/zinc/18/03/34/132180334.db2.gz QMYWMBKZLHGACT-UHFFFAOYSA-N 0 0 176.219 2.429 50 0 AEAARN Cc1ccc(N2CCC(=O)CC2)cc1 2559658 132180385 /nfs/dbraw/zinc/18/03/85/132180385.db2.gz JWWPZSUQVZPAHD-UHFFFAOYSA-N 0 0 189.258 2.164 50 0 in-vitro AEAARN C[C@H]1CCc2cc(C=O)ccc2N1C 3883025 132180405 /nfs/dbraw/zinc/18/04/05/132180405.db2.gz NKTNJOWUMHXQDA-VIFPVBQESA-N 0 0 189.258 2.270 50 0 AEAARN O=Cc1cccc(N2CCCCC2)c1 4277353 132180423 /nfs/dbraw/zinc/18/04/23/132180423.db2.gz FXXQUTSXXILOMY-UHFFFAOYSA-N 0 0 189.258 2.489 50 0 in-vitro AEAARN Nc1cccc(N2CCCCC2)c1 4200670 132180487 /nfs/dbraw/zinc/18/04/87/132180487.db2.gz HHPBFHJCBMETRO-UHFFFAOYSA-N 0 0 176.263 2.259 50 0 in-vitro AEAARN OCc1ccc(N2CCCCC2)cc1 2563836 132180578 /nfs/dbraw/zinc/18/05/78/132180578.db2.gz VHEGGCAHSYQMSB-UHFFFAOYSA-N 0 0 191.274 2.169 50 0 in-vitro AEAARN Clc1cccc(N2CCOCC2)c1 13724955 132182312 /nfs/dbraw/zinc/18/23/12/132182312.db2.gz SNFXKHJDUXYNSU-UHFFFAOYSA-N 0 0 197.665 2.177 50 0 AEAARN c1ccc2c(c1)NCCN2CC1CC1 8699829 132182367 /nfs/dbraw/zinc/18/23/67/132182367.db2.gz HGXGFCJGLXEFMB-UHFFFAOYSA-N 0 0 188.274 2.329 50 0 in-vitro AEAARN C[C@@H]1CCCCN1c1ccc(N)cn1 11568739 132182430 /nfs/dbraw/zinc/18/24/30/132182430.db2.gz ZWFDUGBJEATHNP-SECBINFHSA-N 0 0 191.278 2.043 50 0 AEAARN C[C@H]1CCCCN1c1ccc(N)cn1 11568740 132182442 /nfs/dbraw/zinc/18/24/42/132182442.db2.gz ZWFDUGBJEATHNP-VIFPVBQESA-N 0 0 191.278 2.043 50 0 AEAARN CC(C)N1CCNc2ccccc21 8699826 132182550 /nfs/dbraw/zinc/18/25/50/132182550.db2.gz FBILOAXCUOKURP-UHFFFAOYSA-N 0 0 176.263 2.327 50 0 in-vitro AEAARN Cc1cc(N2CCCCC2)nc(C)n1 12016453 132182772 /nfs/dbraw/zinc/18/27/72/132182772.db2.gz DNPRJYOOTGXBKE-UHFFFAOYSA-N 0 0 191.278 2.084 50 0 AEAARN C[C@H]1CCCN(c2ccccc2)N1 18052598 132183403 /nfs/dbraw/zinc/18/34/03/132183403.db2.gz LKXOGCXRDABXIA-JTQLQIEISA-N 0 0 176.263 2.180 50 0 in-vitro AEAARN Cc1ccccc1N1CCC(=O)CC1 19087722 132183730 /nfs/dbraw/zinc/18/37/30/132183730.db2.gz UNCRRVZLEDFGBN-UHFFFAOYSA-N 0 0 189.258 2.164 50 0 in-vitro AEAARN C[C@@H]1CCCN(c2ccccc2)N1 18052595 132183771 /nfs/dbraw/zinc/18/37/71/132183771.db2.gz LKXOGCXRDABXIA-SNVBAGLBSA-N 0 0 176.263 2.180 50 0 in-vitro AEAARN C[C@@H]1CCCCN1c1ncccc1N 20317312 132185598 /nfs/dbraw/zinc/18/55/98/132185598.db2.gz YXEBYYZOEUAFTQ-SECBINFHSA-N 0 0 191.278 2.043 50 0 AEAARN C[C@H]1CCCCN1c1ncccc1N 20317317 132185708 /nfs/dbraw/zinc/18/57/08/132185708.db2.gz YXEBYYZOEUAFTQ-VIFPVBQESA-N 0 0 191.278 2.043 50 0 AEAARN Clc1cncc(N2CCCCC2)n1 20358071 132186095 /nfs/dbraw/zinc/18/60/95/132186095.db2.gz KPEYFRURKBQSGA-UHFFFAOYSA-N 0 0 197.669 2.120 50 0 in-vitro AEAARN Clc1ccc(N2CCOCC2)cc1 26898292 132186560 /nfs/dbraw/zinc/18/65/60/132186560.db2.gz KDWPYZPZUPWJGB-UHFFFAOYSA-N 0 0 197.665 2.177 50 0 in-vitro AEAARN C=CC(=O)N1CCCc2ccccc21 35092512 132187861 /nfs/dbraw/zinc/18/78/61/132187861.db2.gz JYOFGCWMMXFROS-UHFFFAOYSA-N 0 0 187.242 2.152 50 0 in-vitro AEAARN Nc1c(F)cccc1N1CCCCC1 37419018 132188938 /nfs/dbraw/zinc/18/89/38/132188938.db2.gz JPFBDPHCWCWSNU-UHFFFAOYSA-N 0 0 194.253 2.398 50 0 AEAARN Fc1cccc(N2CCCCC2)n1 40711825 132190813 /nfs/dbraw/zinc/19/08/13/132190813.db2.gz IRBMRPCMUVIONI-UHFFFAOYSA-N 0 0 180.226 2.211 50 0 in-vitro AEAARN CC1CCN(c2cccc(F)n2)CC1 40711797 132190815 /nfs/dbraw/zinc/19/08/15/132190815.db2.gz UNWCPDRMNFZHSM-UHFFFAOYSA-N 0 0 194.253 2.457 50 0 in-vitro AEAARN S=c1[nH]ccnc1N1CCCCC1 45918651 132191347 /nfs/dbraw/zinc/19/13/47/132191347.db2.gz QPVMVKXBNSTUGH-UHFFFAOYSA-N 0 0 195.291 2.129 50 0 AEAARN c1ccc2c(c1)NC[C@H]1CCCCN21 58438007 132193372 /nfs/dbraw/zinc/19/33/72/132193372.db2.gz YNWGNIXGOYARFJ-SNVBAGLBSA-N 0 0 188.274 2.471 50 0 in-vitro AEAARN CCN1c2ccccc2NC[C@@H]1C 57923271 132193580 /nfs/dbraw/zinc/19/35/80/132193580.db2.gz CWAGTBONVNAJGZ-VIFPVBQESA-N 0 0 176.263 2.327 50 0 AEAARN CCN1c2ccccc2NC[C@H]1C 57923277 132193672 /nfs/dbraw/zinc/19/36/72/132193672.db2.gz CWAGTBONVNAJGZ-SECBINFHSA-N 0 0 176.263 2.327 50 0 AEAARN Cc1ccc2c(c1)N(N=O)CCC2 4843816 132193676 /nfs/dbraw/zinc/19/36/76/132193676.db2.gz LTEPWTAXLPMUAZ-UHFFFAOYSA-N 0 0 176.219 2.429 50 0 AEAARN c1ccc2c(c1)NC[C@@H]1CCCCN21 58438008 132193680 /nfs/dbraw/zinc/19/36/80/132193680.db2.gz YNWGNIXGOYARFJ-JTQLQIEISA-N 0 0 188.274 2.471 50 0 in-vitro AEAARN c1ccc(N2CCCCC2)nc1 331981 132193733 /nfs/dbraw/zinc/19/37/33/132193733.db2.gz AJEUJXWLOADTKA-UHFFFAOYSA-N 0 0 162.236 2.072 50 0 AEAARN CC(=O)Nc1c(C)cccc1C 388169 136407197 /nfs/dbraw/zinc/40/71/97/136407197.db2.gz NRPTXWYBRKRZES-UHFFFAOYSA-N 0 0 163.220 2.262 50 0 in-vitro AEAARN COCCNc1ccccc1C 2272464 136407324 /nfs/dbraw/zinc/40/73/24/136407324.db2.gz FYGGESLSFBOEIL-UHFFFAOYSA-N 0 0 165.236 2.053 50 0 AEAARN CNc1nc(C(C)(C)C)cs1 4085888 136407371 /nfs/dbraw/zinc/40/73/71/136407371.db2.gz NEALBPIDYISVSU-UHFFFAOYSA-N 0 0 170.281 2.482 50 0 in-vitro AEAARN O[C@@H]1CCCC12CCCC2 4900865 136407443 /nfs/dbraw/zinc/40/74/43/136407443.db2.gz HQZIAZCARGNEME-MRVPVSSYSA-N 0 0 140.226 2.092 50 0 AEAARN O=[N+]([O-])/C=C/c1cccc2[nH]ccc12 16125078 136407652 /nfs/dbraw/zinc/40/76/52/136407652.db2.gz DQVWAEMRCAYLKH-FNORWQNLSA-N 0 0 188.186 2.415 50 0 in-vitro AEAARN Cc1coc2ccccc2c1=O 1707 342923620 /nfs/dbraw/zinc/92/36/20/342923620.db2.gz ABJKIHHNDMEBNA-UHFFFAOYSA-N 0 0 160.172 2.101 50 0 in-man AEAARN Cc1cc(O)ccc1Cl 1124 342923627 /nfs/dbraw/zinc/92/36/27/342923627.db2.gz CFKMVGJGLGKFKI-UHFFFAOYSA-N 0 0 142.585 2.354 50 0 in-man AEAARN CC[C@H](OC(N)=O)C1CCCCC1 660 342923713 /nfs/dbraw/zinc/92/37/13/342923713.db2.gz IGISNRIWPJVXDB-VIFPVBQESA-N 0 0 185.267 2.441 50 0 in-man AEAARN Cc1cc(C=O)c(C)n1C1CC1 65266 342925324 /nfs/dbraw/zinc/92/53/24/342925324.db2.gz ZBULWGFKZMHJLU-UHFFFAOYSA-N 0 0 163.220 2.252 50 0 in-vitro AEAARN Cc1ccc2occc(=O)c2c1 57726 342925328 /nfs/dbraw/zinc/92/53/28/342925328.db2.gz HTXQVFXXVXOLCF-UHFFFAOYSA-N 0 0 160.172 2.101 50 0 biogenic,in-vitro AEAARN Cc1ccc2occ(C)c(=O)c2c1 57965 342925384 /nfs/dbraw/zinc/92/53/84/342925384.db2.gz CNWMARIMEBTYMR-UHFFFAOYSA-N 0 0 174.199 2.410 50 0 biogenic,in-vitro AEAARN Cc1cc(C)c(NC(N)=O)c(C)c1 70317 342925833 /nfs/dbraw/zinc/92/58/33/342925833.db2.gz CTXZGDFFAGQHGE-UHFFFAOYSA-N 0 0 178.235 2.102 50 0 AEAARN Cc1nnc(C)c2c(C)n(C)c(C)c12 85803 342926235 /nfs/dbraw/zinc/92/62/35/342926235.db2.gz VGSSIEKJSPDOQS-UHFFFAOYSA-N 0 0 189.262 2.202 50 0 AEAARN Cc1nccc(-c2cccc(N)c2)n1 96326 342926269 /nfs/dbraw/zinc/92/62/69/342926269.db2.gz DMWKPJRZFGLSAX-UHFFFAOYSA-N 0 0 185.230 2.034 50 0 AEAARN CC(=O)Nc1cc(C)ccc1C 85774 342926277 /nfs/dbraw/zinc/92/62/77/342926277.db2.gz CXLKSNKWHULUKA-UHFFFAOYSA-N 0 0 163.220 2.262 50 0 AEAARN CC(C)c1nc(-c2ccccn2)no1 92021 342926510 /nfs/dbraw/zinc/92/65/10/342926510.db2.gz YPKNOOHWPOVIQH-UHFFFAOYSA-N 0 0 189.218 2.255 50 0 AEAARN Cc1ccc(-c2nnco2)cc1 107361 342926768 /nfs/dbraw/zinc/92/67/68/342926768.db2.gz ZSAGZTDFXXUAOE-UHFFFAOYSA-N 0 0 160.176 2.045 50 0 AEAARN Cc1cc(NC(=O)CC(C)(C)C)no1 116301 342927329 /nfs/dbraw/zinc/92/73/29/342927329.db2.gz MKTGQKZWFXYORI-UHFFFAOYSA-N 0 0 196.250 2.358 50 0 AEAARN CCc1ccccc1NC(C)=O 128891 342927760 /nfs/dbraw/zinc/92/77/60/342927760.db2.gz ZXOVAGUQXNXKHF-UHFFFAOYSA-N 0 0 163.220 2.207 50 0 in-vitro AEAARN CC1=N/C(=C/c2cccs2)C(=O)O1 128120 342927764 /nfs/dbraw/zinc/92/77/64/342927764.db2.gz FNIJNQKPASQIFL-VMPITWQZSA-N 0 0 193.227 2.064 50 0 AEAARN Cc1cc(N)ccc1Br 152873 342928553 /nfs/dbraw/zinc/92/85/53/342928553.db2.gz MMEGELSFOYDPQW-UHFFFAOYSA-N 0 0 186.052 2.340 50 0 in-vitro AEAARN CCC(=O)SCc1ccco1 157016 342929273 /nfs/dbraw/zinc/92/92/73/342929273.db2.gz JNVPDFNCAUOOIT-UHFFFAOYSA-N 0 0 170.233 2.449 50 0 endogenous,in-man AEAARN CC[C@H](C)c1ccc(O)c(N)c1 157393 342929284 /nfs/dbraw/zinc/92/92/84/342929284.db2.gz XKJRYOAGNVYYIU-ZETCQYMHSA-N 0 0 165.236 2.488 50 0 in-vitro AEAARN CC(C)c1ccc(O)c(N)c1 157382 342929313 /nfs/dbraw/zinc/92/93/13/342929313.db2.gz WXULIANDWRYTKZ-UHFFFAOYSA-N 0 0 151.209 2.098 50 0 in-vitro AEAARN CCC(=O)c1cccs1 159604 342929718 /nfs/dbraw/zinc/92/97/18/342929718.db2.gz MFPZQZZWAMAHOY-UHFFFAOYSA-N 0 0 140.207 2.341 50 0 endogenous,in-man AEAARN S=C1N=NC(c2cccs2)O1 158901 342929724 /nfs/dbraw/zinc/92/97/24/342929724.db2.gz BRVMOBLCZJOKJV-UHFFFAOYSA-N 0 0 184.245 2.087 50 0 in-vitro AEAARN Cc1nc(-c2ccccc2)ncc1C=O 158933 342929727 /nfs/dbraw/zinc/92/97/27/342929727.db2.gz RRWWVHHCAGDAIW-UHFFFAOYSA-N 0 0 198.225 2.265 50 0 in-vitro AEAARN Cc1noc(-c2ccccc2)c1C=O 158939 342929744 /nfs/dbraw/zinc/92/97/44/342929744.db2.gz IZULDLZFUWWFHF-UHFFFAOYSA-N 0 0 187.198 2.463 50 0 in-vitro AEAARN Cc1ccnn1-c1ccccc1 158822 342929746 /nfs/dbraw/zinc/92/97/46/342929746.db2.gz GIPOQOUSJKAZMC-UHFFFAOYSA-N 0 0 158.204 2.181 50 0 AEAARN Cc1cc(CO)c(C(F)(F)F)o1 158511 342929777 /nfs/dbraw/zinc/92/97/77/342929777.db2.gz LNUBNANARKGWDE-UHFFFAOYSA-N 0 0 180.125 2.099 50 0 AEAARN Cc1nc2sc(C)c(C)c2c(=O)o1 160447 342930172 /nfs/dbraw/zinc/93/01/72/342930172.db2.gz HHWNFKZQMXLMMX-UHFFFAOYSA-N 0 0 195.243 2.175 50 0 AEAARN CN(C)C(=O)Nc1ccc(Cl)cc1 161800 342930173 /nfs/dbraw/zinc/93/01/73/342930173.db2.gz BMLIZLVNXIYGCK-UHFFFAOYSA-N 0 0 198.653 2.434 50 0 in-vitro AEAARN CC(C)c1ccccc1NC(N)=S 162610 342930198 /nfs/dbraw/zinc/93/01/98/342930198.db2.gz FUKKXMVIGCLNGG-UHFFFAOYSA-N 0 0 194.303 2.466 50 0 in-vitro AEAARN Cc1cccc(Cl)c1O 164375 342930573 /nfs/dbraw/zinc/93/05/73/342930573.db2.gz YPNZJHFXFVLXSE-UHFFFAOYSA-N 0 0 142.585 2.354 50 0 AEAARN O=Cc1ccccc1OC(F)F 167170 342930887 /nfs/dbraw/zinc/93/08/87/342930887.db2.gz QPBNHDFPMRENBC-UHFFFAOYSA-N 0 0 172.130 2.101 50 0 in-vitro AEAARN CN1C(=O)c2cccc3cccc1c23 189853 342931294 /nfs/dbraw/zinc/93/12/94/342931294.db2.gz SQEZXFSADTVEQB-UHFFFAOYSA-N 0 0 183.210 2.430 50 0 AEAARN CCC(=O)Nc1cc(C(C)(C)C)on1 188439 342931313 /nfs/dbraw/zinc/93/13/13/342931313.db2.gz BDLVSEWUCZQDTD-UHFFFAOYSA-N 0 0 196.250 2.321 50 0 AEAARN Cc1nc2ccc(C=O)cc2s1 226151 342931656 /nfs/dbraw/zinc/93/16/56/342931656.db2.gz YWWCWMXKLGRFNX-UHFFFAOYSA-N 0 0 177.228 2.417 50 0 in-vitro AEAARN Cc1cnc(C)c(NC2CCCC2)n1 229130 342931671 /nfs/dbraw/zinc/93/16/71/342931671.db2.gz HVYWEWNNVKZLEW-UHFFFAOYSA-N 0 0 191.278 2.448 50 0 AEAARN CC1(C)COC(Nc2ccccc2)=N1 208944 342931673 /nfs/dbraw/zinc/93/16/73/342931673.db2.gz ZJHZWLBHXRUZSD-UHFFFAOYSA-N 0 0 190.246 2.263 50 0 AEAARN O=c1oc2ccccc2cc1Cl 225812 342931697 /nfs/dbraw/zinc/93/16/97/342931697.db2.gz CKCOPMSBJBNBCQ-UHFFFAOYSA-N 0 0 180.590 2.446 50 0 biogenic,in-vitro AEAARN CC1(c2ccccc2)OCCCO1 227418 342931698 /nfs/dbraw/zinc/93/16/98/342931698.db2.gz LRWANTYTQLCKAR-UHFFFAOYSA-N 0 0 178.231 2.296 50 0 AEAARN C[C@H]1CCCC[C@H]1Nc1ncccn1 218466 342931705 /nfs/dbraw/zinc/93/17/05/342931705.db2.gz SYOUXOZSKQYQQZ-VHSXEESVSA-N 0 0 191.278 2.467 50 0 AEAARN CC1(C)COC(c2ccccc2)=N1 193016 342931707 /nfs/dbraw/zinc/93/17/07/342931707.db2.gz UGNSMKDDFAUGFT-UHFFFAOYSA-N 0 0 175.231 2.242 50 0 in-vitro AEAARN C[C@H]1CCCC[C@@H]1Nc1ncccn1 218474 342931709 /nfs/dbraw/zinc/93/17/09/342931709.db2.gz SYOUXOZSKQYQQZ-UWVGGRQHSA-N 0 0 191.278 2.467 50 0 AEAARN Cc1nc2ccc(N)cc2s1 236086 342932040 /nfs/dbraw/zinc/93/20/40/342932040.db2.gz HFUJOSYKJMNSFQ-UHFFFAOYSA-N 0 0 164.233 2.187 50 0 in-vitro AEAARN CCc1nc2ccccc2n1C 245733 342932053 /nfs/dbraw/zinc/93/20/53/342932053.db2.gz KMZUNPOOESGZLF-UHFFFAOYSA-N 0 0 160.220 2.136 50 0 AEAARN Cc1c(CO)[nH]c2ccc(F)cc12 250108 342932056 /nfs/dbraw/zinc/93/20/56/342932056.db2.gz YLRLBPLIQUGFEP-UHFFFAOYSA-N 0 0 179.194 2.108 50 0 AEAARN CC1=CC[C@@H](C2OCCO2)[C@H](C)C1 238621 342932106 /nfs/dbraw/zinc/93/21/06/342932106.db2.gz BXFGKPXLIYETAH-NXEZZACHSA-N 0 0 182.263 2.352 50 0 AEAARN CCCC(=O)NCCc1ccccc1 270695 342932358 /nfs/dbraw/zinc/93/23/58/342932358.db2.gz ZIOZMZMOOGVIFG-UHFFFAOYSA-N 0 0 191.274 2.145 50 0 AEAARN CCc1ccc2nc(N)sc2c1 257616 342932414 /nfs/dbraw/zinc/93/24/14/342932414.db2.gz XSDOQGXRBLPHHU-UHFFFAOYSA-N 0 0 178.260 2.441 50 0 in-vitro AEAARN CCn1cc(C=O)c2ccccc21 257637 342932437 /nfs/dbraw/zinc/93/24/37/342932437.db2.gz RUJYZLQXRALDKN-UHFFFAOYSA-N 0 0 173.215 2.474 50 0 AEAARN CC[C@@H](Cc1ccccc1)NC(C)=O 270701 342932566 /nfs/dbraw/zinc/93/25/66/342932566.db2.gz IFBDSFPIBUTERT-LBPRGKRZSA-N 0 0 191.274 2.144 50 0 AEAARN CC(=O)Nc1ccc2occc2c1 285176 342932827 /nfs/dbraw/zinc/93/28/27/342932827.db2.gz ADWILCIPIDLIMV-UHFFFAOYSA-N 0 0 175.187 2.391 50 0 AEAARN Cc1cc(C)n(-c2ccccc2)n1 281086 342932833 /nfs/dbraw/zinc/93/28/33/342932833.db2.gz ULPMPUPEFBDQQA-UHFFFAOYSA-N 0 0 172.231 2.489 50 0 AEAARN CC[C@H](NC(C)=O)c1ccccc1 296157 342932834 /nfs/dbraw/zinc/93/28/34/342932834.db2.gz GSESMFNMAPJWLM-NSHDSACASA-N 0 0 177.247 2.274 50 0 AEAARN CCC(O)(CC)c1ccccc1O 289299 342932839 /nfs/dbraw/zinc/93/28/39/342932839.db2.gz BRROYFXVYJNZTH-UHFFFAOYSA-N 0 0 180.247 2.400 50 0 AEAARN Cc1ccc(C(=O)N(C)C)cc1C 288417 342932848 /nfs/dbraw/zinc/93/28/48/342932848.db2.gz ONWMZLSEOHDFNV-UHFFFAOYSA-N 0 0 177.247 2.005 50 0 AEAARN CC[C@@H](NC(C)=O)c1ccccc1 296159 342932854 /nfs/dbraw/zinc/93/28/54/342932854.db2.gz GSESMFNMAPJWLM-LLVKDONJSA-N 0 0 177.247 2.274 50 0 AEAARN CC[C@@]1(C(=O)OC)OC12CCCCC2 295434 342932858 /nfs/dbraw/zinc/93/28/58/342932858.db2.gz ULRMOKZTYRLEJU-NSHDSACASA-N 0 0 198.262 2.041 50 0 AEAARN CC1(C)O[C@@H](c2ccccc2)CC1=O 294631 342932862 /nfs/dbraw/zinc/93/28/62/342932862.db2.gz BPOHJJWGUCBNFI-SNVBAGLBSA-N 0 0 190.242 2.496 50 0 in-vitro AEAARN Cc1cc(=O)oc2ccccc12 300858 342933175 /nfs/dbraw/zinc/93/31/75/342933175.db2.gz PSGQCCSGKGJLRL-UHFFFAOYSA-N 0 0 160.172 2.101 50 0 in-vivo AEAARN Cc1[nH]cnc1-c1ccccc1 330583 342933277 /nfs/dbraw/zinc/93/32/77/342933277.db2.gz KYKQVLBOPNFHSV-UHFFFAOYSA-N 0 0 158.204 2.385 50 0 in-vitro AEAARN Cc1ccc(S(=O)(=O)C(C)C)cc1 330173 342933286 /nfs/dbraw/zinc/93/32/86/342933286.db2.gz DUJYZGXBCPOPDD-UHFFFAOYSA-N 0 0 198.287 2.177 50 0 AEAARN Cc1noc(-c2ccccc2)n1 314780 342933287 /nfs/dbraw/zinc/93/32/87/342933287.db2.gz ZTWRWSTUMWZTAU-UHFFFAOYSA-N 0 0 160.176 2.045 50 0 in-vitro AEAARN CC(C)(C)C(=O)Cc1ccccn1 159419 342929789 /nfs/dbraw/zinc/92/97/89/342929789.db2.gz BCCWJSAFGSJLPD-UHFFFAOYSA-N 0 0 177.247 2.239 50 0 AEAARN Cc1cc(=O)c2ccccc2o1 162896 342930138 /nfs/dbraw/zinc/93/01/38/342930138.db2.gz PXPNSQMWVPLERM-UHFFFAOYSA-N 0 0 160.172 2.101 50 0 AEAARN CC[C@H](C)C(=O)Nc1ccccn1 363082 342934884 /nfs/dbraw/zinc/93/48/84/342934884.db2.gz JNZKWRHJMMMXML-QMMMGPOBSA-N 0 0 178.235 2.066 50 0 AEAARN Cc1ccc([C@@H](O)c2ccncc2)cc1 378040 342935177 /nfs/dbraw/zinc/93/51/77/342935177.db2.gz HCGGWUDKDIBCHO-CYBMUJFWSA-N 0 0 199.253 2.472 50 0 AEAARN Cc1c(C)c(N)c(C)c(C)c1N 388387 342935692 /nfs/dbraw/zinc/93/56/92/342935692.db2.gz WCZNKVPCIFMXEQ-UHFFFAOYSA-N 0 0 164.252 2.085 50 0 in-vitro AEAARN Cc1ccnc(Br)c1 389699 342935963 /nfs/dbraw/zinc/93/59/63/342935963.db2.gz LSZMVESSGLHDJE-UHFFFAOYSA-N 0 0 172.025 2.153 50 0 in-vitro AEAARN Cc1cc(N)c(Cl)cc1F 389732 342936041 /nfs/dbraw/zinc/93/60/41/342936041.db2.gz OXINUINVVAJJSE-UHFFFAOYSA-N 0 0 159.591 2.370 50 0 in-vitro AEAARN Cc1ccc(NC(=O)N(C)C)c(C)c1 395294 342937418 /nfs/dbraw/zinc/93/74/18/342937418.db2.gz VTERNVHPRDIZBC-UHFFFAOYSA-N 0 0 192.262 2.397 50 0 AEAARN CC[C@@H](O)c1ccc(OC)cc1 394602 342937423 /nfs/dbraw/zinc/93/74/23/342937423.db2.gz RELLLNVFFUWXHI-SNVBAGLBSA-N 0 0 166.220 2.139 50 0 in-vitro AEAARN Cc1ccccc1NC(=O)N(C)C 395259 342937436 /nfs/dbraw/zinc/93/74/36/342937436.db2.gz HEUDNCPBUYZJDR-UHFFFAOYSA-N 0 0 178.235 2.089 50 0 AEAARN Cc1cc(Cl)ccc1NC=O 394983 342937535 /nfs/dbraw/zinc/93/75/35/342937535.db2.gz JOGQXVYBVVOYGI-UHFFFAOYSA-N 0 0 169.611 2.217 50 0 AEAARN CCC(=O)c1cccc(NC(C)=O)c1 398715 342937798 /nfs/dbraw/zinc/93/77/98/342937798.db2.gz IOJFECVBVAXBCN-UHFFFAOYSA-N 0 0 191.230 2.238 50 0 AEAARN C[C@H]1CO[C@@](C)(C(C)(C)C)O1 397817 342937913 /nfs/dbraw/zinc/93/79/13/342937913.db2.gz KTRGAJRSDNJLNB-IONNQARKSA-N 0 0 158.241 2.184 50 0 AEAARN CC[C@H](C(=O)OC)c1ccccc1 399772 342938256 /nfs/dbraw/zinc/93/82/56/342938256.db2.gz PPIQQNDMGXNRFA-JTQLQIEISA-N 0 0 178.231 2.353 50 0 in-vitro AEAARN COc1cccc2c1CCCC(=O)C2 401380 342938375 /nfs/dbraw/zinc/93/83/75/342938375.db2.gz JTIWLNBWWLQXCC-UHFFFAOYSA-N 0 0 190.242 2.143 50 0 AEAARN Oc1ccc(F)cc1-c1ccno1 404052 342938726 /nfs/dbraw/zinc/93/87/26/342938726.db2.gz GMKVPJVBXXTBJG-UHFFFAOYSA-N 0 0 179.150 2.186 50 0 in-vitro AEAARN Cc1c(N)cccc1Br 403484 342938729 /nfs/dbraw/zinc/93/87/29/342938729.db2.gz IILVSKMKMOJHMA-UHFFFAOYSA-N 0 0 186.052 2.340 50 0 in-vitro AEAARN CC(C)OC(=O)Nc1ccncc1 406303 342938937 /nfs/dbraw/zinc/93/89/37/342938937.db2.gz RZMOVEMVGHXIBW-UHFFFAOYSA-N 0 0 180.207 2.039 50 0 AEAARN NC(=O)c1ccccc1-c1ccccc1 497053 342939912 /nfs/dbraw/zinc/93/99/12/342939912.db2.gz GTKIGDZXPDCIKR-UHFFFAOYSA-N 0 0 197.237 2.453 50 0 in-vitro AEAARN Cc1[nH]c2ccccc2c1CCO 506885 342940492 /nfs/dbraw/zinc/94/04/92/342940492.db2.gz ZORUCKJDMLKIQX-UHFFFAOYSA-N 0 0 175.231 2.011 50 0 AEAARN CC1CCN(C(=O)c2ccco2)CC1 572879 342941260 /nfs/dbraw/zinc/94/12/60/342941260.db2.gz VGSVLEGVCRJZLH-UHFFFAOYSA-N 0 0 193.246 2.152 50 0 AEAARN Cc1c(C=O)[nH]c2ccc(F)cc12 873824 342941759 /nfs/dbraw/zinc/94/17/59/342941759.db2.gz IOXCNOLBLABFGH-UHFFFAOYSA-N 0 0 177.178 2.428 50 0 in-vitro AEAARN C[N@@H+]1CCc2cccc(Cl)c2CC1 900633 342942039 /nfs/dbraw/zinc/94/20/39/342942039.db2.gz RSRUDTPYRBLHEO-UHFFFAOYSA-N 0 0 195.693 2.370 50 0 in-vivo AEAARN C[C@H]1CCc2ccccc2N1 1226823 342943558 /nfs/dbraw/zinc/94/35/58/342943558.db2.gz JZICUKPOZUKZLL-QMMMGPOBSA-N 0 0 147.221 2.433 50 0 AEAARN Cc1cc2nc(C)c(Cl)c(C)n2n1 1394530 342944986 /nfs/dbraw/zinc/94/49/86/342944986.db2.gz PFQLHGAFXJLZPY-UHFFFAOYSA-N 0 0 195.653 2.308 50 0 AEAARN Cc1csc(-n2nc(C)cc2C)n1 1414032 342945013 /nfs/dbraw/zinc/94/50/13/342945013.db2.gz JEFRVCKLXOOWNK-UHFFFAOYSA-N 0 0 193.275 2.254 50 0 AEAARN CC(=O)Nc1c(C)cc(C)c(N)c1C 1426170 342945328 /nfs/dbraw/zinc/94/53/28/342945328.db2.gz SAVHIGLMEWIISQ-UHFFFAOYSA-N 0 0 192.262 2.152 50 0 AEAARN Cc1cccc2cc[nH]c12 1494930 342945700 /nfs/dbraw/zinc/94/57/00/342945700.db2.gz KGWPHCDTOLQQEP-UHFFFAOYSA-N 0 0 131.178 2.476 50 0 AEAARN Cc1ccc(-c2cn[nH]c2)cc1 1504497 342946174 /nfs/dbraw/zinc/94/61/74/342946174.db2.gz GVPZWBOTTBCWNU-UHFFFAOYSA-N 0 0 158.204 2.385 50 0 in-vitro AEAARN Cc1csc(-n2cccc2)n1 1519965 342946178 /nfs/dbraw/zinc/94/61/78/342946178.db2.gz CGBMFOMSDCBXOB-UHFFFAOYSA-N 0 0 164.233 2.242 50 0 in-vitro AEAARN CCCCc1ccc(NN)cc1 1529087 342946180 /nfs/dbraw/zinc/94/61/80/342946180.db2.gz ABFQGKLGHIQREF-UHFFFAOYSA-N 0 0 164.252 2.315 50 0 in-vitro AEAARN Cc1cccnc1-n1cccc1 1519970 342946219 /nfs/dbraw/zinc/94/62/19/342946219.db2.gz PDJXUWKEPRTKTR-UHFFFAOYSA-N 0 0 158.204 2.181 50 0 in-vitro AEAARN Cc1cnc(-n2cccc2C=O)s1 1527333 342946220 /nfs/dbraw/zinc/94/62/20/342946220.db2.gz FLWVGYZMONLVTP-UHFFFAOYSA-N 0 0 192.243 2.055 50 0 in-vitro AEAARN CCCCCC(C)=O 1531087 342946621 /nfs/dbraw/zinc/94/66/21/342946621.db2.gz CATSNJVOTSVZJV-UHFFFAOYSA-N 0 0 114.188 2.156 50 0 endogenous,in-man AEAARN CCCC[C@@H](CC)CO 1529451 342946622 /nfs/dbraw/zinc/94/66/22/342946622.db2.gz YIWUKEYIRIRTPP-MRVPVSSYSA-N 0 0 130.231 2.195 50 0 endogenous,in-man AEAARN CCCCOC(=O)c1ccc(N)cc1 1530937 342946639 /nfs/dbraw/zinc/94/66/39/342946639.db2.gz IUWVALYLNVXWKX-UHFFFAOYSA-N 0 0 193.246 2.226 50 0 world AEAARN CCC(=O)Nc1ccccc1OC 1556631 342947000 /nfs/dbraw/zinc/94/70/00/342947000.db2.gz QXCDJUBITXEKLY-UHFFFAOYSA-N 0 0 179.219 2.044 50 0 AEAARN CC1=C[C@H](O)CC(C)(C)C1 1558396 342947010 /nfs/dbraw/zinc/94/70/10/342947010.db2.gz LDRWAWZXDDBHTG-QMMMGPOBSA-N 0 0 140.226 2.114 50 0 in-vitro AEAARN Cc1cc(C)c(N)c(C)c1 1555241 342947057 /nfs/dbraw/zinc/94/70/57/342947057.db2.gz KWVPRPSXBZNOHS-UHFFFAOYSA-N 0 0 135.210 2.194 50 0 in-vitro AEAARN CNC(=O)c1ccc2ccccc2c1 1662341 342955176 /nfs/dbraw/zinc/95/51/76/342955176.db2.gz BWFORQSNSQQHSY-UHFFFAOYSA-N 0 0 185.226 2.199 50 0 AEAARN Cc1cccc(O)c1Br 1662481 342955184 /nfs/dbraw/zinc/95/51/84/342955184.db2.gz HUGNLEZLTOVJLD-UHFFFAOYSA-N 0 0 187.036 2.463 50 0 AEAARN CNC(=O)c1cccc2ccccc12 1662340 342955223 /nfs/dbraw/zinc/95/52/23/342955223.db2.gz SDDKAODVKCSVMH-UHFFFAOYSA-N 0 0 185.226 2.199 50 0 in-vitro AEAARN CN(C)C(=O)c1ccccc1Cl 1598578 342950676 /nfs/dbraw/zinc/95/06/76/342950676.db2.gz SZUQPOLAEFBJJH-UHFFFAOYSA-N 0 0 183.638 2.042 50 0 AEAARN CCCCOC(=O)c1ccccc1N 1599253 342950677 /nfs/dbraw/zinc/95/06/77/342950677.db2.gz HUIYGGQINIVDNW-UHFFFAOYSA-N 0 0 193.246 2.226 50 0 endogenous,in-man AEAARN CCC(=O)c1ccccc1OC 1599542 342950688 /nfs/dbraw/zinc/95/06/88/342950688.db2.gz LEAJWPFHMHVEKV-UHFFFAOYSA-N 0 0 164.204 2.288 50 0 in-vitro AEAARN CCCC[C@@H](C)[C@@H](C)O 1598495 342950689 /nfs/dbraw/zinc/95/06/89/342950689.db2.gz SZERMVMTUUAYML-HTQZYQBOSA-N 0 0 130.231 2.194 50 0 in-vitro AEAARN CC(=O)Nc1ccc2[nH]ccc2c1 1673253 342956766 /nfs/dbraw/zinc/95/67/66/342956766.db2.gz LEXRMCPBIULJNA-UHFFFAOYSA-N 0 0 174.203 2.126 50 0 in-vitro AEAARN CCC(=O)C(F)(F)C(F)(F)F 1675403 342956773 /nfs/dbraw/zinc/95/67/73/342956773.db2.gz GODCHPKYUKOQKA-UHFFFAOYSA-N 0 0 176.084 2.163 50 0 in-vitro AEAARN Cc1ccc([C@H](C)O)cc1 1673553 342956781 /nfs/dbraw/zinc/95/67/81/342956781.db2.gz JESIHYIJKKUWIS-QMMMGPOBSA-N 0 0 136.194 2.048 50 0 endogenous,in-man AEAARN CC[C@H](C)[C@@H](C)C(C)=O 1680227 342957540 /nfs/dbraw/zinc/95/75/40/342957540.db2.gz YGXOERUAAWTDEV-NKWVEPMBSA-N 0 0 128.215 2.258 50 0 AEAARN Cc1cc(C)c(N)cc1C 1680827 342957557 /nfs/dbraw/zinc/95/75/57/342957557.db2.gz BMIPMKQAAJKBKP-UHFFFAOYSA-N 0 0 135.210 2.194 50 0 in-vitro AEAARN Cc1ccc(C)s1 1690407 342959147 /nfs/dbraw/zinc/95/91/47/342959147.db2.gz GWQOOADXMVQEFT-UHFFFAOYSA-N 0 0 112.197 2.365 50 0 endogenous,in-man AEAARN CCC(=O)Nc1ccccc1C 1738922 342963598 /nfs/dbraw/zinc/96/35/98/342963598.db2.gz OOZZQDJPLCJMML-UHFFFAOYSA-N 0 0 163.220 2.344 50 0 AEAARN CC[C@](C)(O)c1ccccc1 1757099 342963812 /nfs/dbraw/zinc/96/38/12/342963812.db2.gz XGLHYBVJPSZXIF-JTQLQIEISA-N 0 0 150.221 2.304 50 0 in-vitro AEAARN CCCC[C@H](CC)CO[N+](=O)[O-] 1849702 342964992 /nfs/dbraw/zinc/96/49/92/342964992.db2.gz NKRVGWFEFKCZAP-QMMMGPOBSA-N 0 0 175.228 2.411 50 0 AEAARN CCCCC[C@@H](C)CO 1699906 342960289 /nfs/dbraw/zinc/96/02/89/342960289.db2.gz QZESEQBMSFFHRY-MRVPVSSYSA-N 0 0 130.231 2.195 50 0 in-vitro AEAARN C[C@H]1CC[C@H](C)C1 1699533 342960299 /nfs/dbraw/zinc/96/02/99/342960299.db2.gz XAZKFISIRYLAEE-BQBZGAKWSA-N 0 0 98.189 2.443 50 0 AEAARN CCc1c(C)[nH]c2c1C(=O)CCC2 1722746 342962532 /nfs/dbraw/zinc/96/25/32/342962532.db2.gz RZUQNFAPFIHYCR-UHFFFAOYSA-N 0 0 177.247 2.405 50 0 in-vitro AEAARN Cc1cccc2c1CCC2 2040673 342968557 /nfs/dbraw/zinc/96/85/57/342968557.db2.gz LNNSODHYZXCEJP-UHFFFAOYSA-N 0 0 132.206 2.484 50 0 in-vitro AEAARN CC[C@@](C)(O)c1ccccc1 2039441 342968584 /nfs/dbraw/zinc/96/85/84/342968584.db2.gz XGLHYBVJPSZXIF-SNVBAGLBSA-N 0 0 150.221 2.304 50 0 in-vitro AEAARN CCCC[C@]1(O)CCOC(C)(C)C1 2109530 342969663 /nfs/dbraw/zinc/96/96/63/342969663.db2.gz SHIPTBBPEMDPKD-NSHDSACASA-N 0 0 186.295 2.497 50 0 biogenic AEAARN Cc1cc(O)c2ncccc2c1 1999266 342965830 /nfs/dbraw/zinc/96/58/30/342965830.db2.gz AIBOXZCUYYHFTM-UHFFFAOYSA-N 0 0 159.188 2.249 50 0 AEAARN CCc1ccc(C)o1 1995224 342965839 /nfs/dbraw/zinc/96/58/39/342965839.db2.gz NBXLPPVOZWYADY-UHFFFAOYSA-N 0 0 110.156 2.150 50 0 endogenous,in-man AEAARN CCCCCC(OC)OC 1995276 342965847 /nfs/dbraw/zinc/96/58/47/342965847.db2.gz ZQUJUCJLDXTKKW-UHFFFAOYSA-N 0 0 146.230 2.186 50 0 AEAARN CCc1ccsc1 1995154 342965849 /nfs/dbraw/zinc/96/58/49/342965849.db2.gz SLDBAXYJAIRQMX-UHFFFAOYSA-N 0 0 112.197 2.311 50 0 endogenous,in-man AEAARN CCc1cccs1 2005192 342966201 /nfs/dbraw/zinc/96/62/01/342966201.db2.gz JCCCMAAJYSNBPR-UHFFFAOYSA-N 0 0 112.197 2.311 50 0 endogenous,in-man AEAARN CC1=CC(=S)C(C)O1 2002624 342966237 /nfs/dbraw/zinc/96/62/37/342966237.db2.gz DBBHCZMXKBCICL-UHFFFAOYSA-N 0 0 128.196 2.185 50 0 endogenous,in-man AEAARN CC(C)[C@H]1CCCCC1=O 2004542 342966253 /nfs/dbraw/zinc/96/62/53/342966253.db2.gz SDJUYPUXVFDUFF-MRVPVSSYSA-N 0 0 140.226 2.402 50 0 AEAARN Cc1cccc2sc3nncn3c12 2006632 342966256 /nfs/dbraw/zinc/96/62/56/342966256.db2.gz DQJCHOQLCLEDLL-UHFFFAOYSA-N 0 0 189.243 2.252 50 0 endogenous,investigational AEAARN CCC/C=C(\CC)CO 2005682 342966258 /nfs/dbraw/zinc/96/62/58/342966258.db2.gz JSRFYJBJQPGAAA-SOFGYWHQSA-N 0 0 128.215 2.115 50 0 AEAARN CCc1scnc1C 2004972 342966264 /nfs/dbraw/zinc/96/62/64/342966264.db2.gz XPQULTFBJPGINB-UHFFFAOYSA-N 0 0 127.212 2.014 50 0 endogenous,in-man AEAARN CCCCC[C@@H](O)CC 2011664 342966468 /nfs/dbraw/zinc/96/64/68/342966468.db2.gz NMRPBPVERJPACX-QMMMGPOBSA-N 0 0 130.231 2.338 50 0 endogenous,in-man AEAARN Cc1ccc(C)c(C=O)c1 2012003 342966470 /nfs/dbraw/zinc/96/64/70/342966470.db2.gz SMUVABOERCFKRW-UHFFFAOYSA-N 0 0 134.178 2.116 50 0 in-vitro AEAARN Cc1ccc([C@@H](C)O)cc1C 2009916 342966504 /nfs/dbraw/zinc/96/65/04/342966504.db2.gz WTTSQZZOTXFJJG-SECBINFHSA-N 0 0 150.221 2.357 50 0 in-vitro AEAARN CCCCC[C@H](O)CC 2011663 342966505 /nfs/dbraw/zinc/96/65/05/342966505.db2.gz NMRPBPVERJPACX-MRVPVSSYSA-N 0 0 130.231 2.338 50 0 endogenous,in-man AEAARN CC[C@]1(C)C[C@@H](O)[C@@](C)(CC)O1 2011288 342966542 /nfs/dbraw/zinc/96/65/42/342966542.db2.gz XHMBCZZQJZWXJM-OPRDCNLKSA-N 0 0 172.268 2.105 50 0 AEAARN CC(C)Oc1ccccc1N 2011680 342966551 /nfs/dbraw/zinc/96/65/51/342966551.db2.gz PZOZYLSYQJYXBI-UHFFFAOYSA-N 0 0 151.209 2.056 50 0 in-vitro AEAARN CCc1cccc(C)c1N 2014545 342966553 /nfs/dbraw/zinc/96/65/53/342966553.db2.gz JJVKJJNCIILLRP-UHFFFAOYSA-N 0 0 135.210 2.140 50 0 AEAARN CCCC(=O)Nc1cccc(O)c1 2016150 342966845 /nfs/dbraw/zinc/96/68/45/342966845.db2.gz FMRBYRAQTPTELH-UHFFFAOYSA-N 0 0 179.219 2.131 50 0 in-vitro AEAARN CCCCC/C=C/CO 2017330 342966858 /nfs/dbraw/zinc/96/68/58/342966858.db2.gz AYQPVPFZWIQERS-VOTSOKGWSA-N 0 0 128.215 2.115 50 0 biogenic,in-vitro AEAARN CCCC(=O)[C@H](C)CC 2018668 342966882 /nfs/dbraw/zinc/96/68/82/342966882.db2.gz NHIMSNHOEAVUKE-SSDOTTSWSA-N 0 0 128.215 2.402 50 0 in-vitro AEAARN CC(C)OC(C)(C)C 2018045 342966884 /nfs/dbraw/zinc/96/68/84/342966884.db2.gz HNFSPSWQNZVCTB-UHFFFAOYSA-N 0 0 116.204 2.210 50 0 in-vitro AEAARN Cc1cc2c(cc1C)C(=O)CC2 2018432 342966897 /nfs/dbraw/zinc/96/68/97/342966897.db2.gz ZAZMJPVXTZEDDN-UHFFFAOYSA-N 0 0 160.216 2.432 50 0 AEAARN CCc1nc2ccccc2o1 2029842 342967418 /nfs/dbraw/zinc/96/74/18/342967418.db2.gz YPIFLXOVPCARGI-UHFFFAOYSA-N 0 0 147.177 2.390 50 0 AEAARN CCCC(CO)CCC 2539331 342975414 /nfs/dbraw/zinc/97/54/14/342975414.db2.gz LASHFHLFDRTERB-UHFFFAOYSA-N 0 0 130.231 2.195 50 0 in-vitro AEAARN CCc1cc(F)ccc1O 2539743 342975417 /nfs/dbraw/zinc/97/54/17/342975417.db2.gz JKZWRPGOAAMNQY-UHFFFAOYSA-N 0 0 140.157 2.094 50 0 in-vitro AEAARN Cc1nc(Cl)ccc1F 2539926 342975450 /nfs/dbraw/zinc/97/54/50/342975450.db2.gz ICSRNKKGNHKSJH-UHFFFAOYSA-N 0 0 145.564 2.183 50 0 in-vitro AEAARN Cc1cc(F)cc(C)c1O 2540321 342975898 /nfs/dbraw/zinc/97/58/98/342975898.db2.gz GNRDTVFZITZMFR-UHFFFAOYSA-N 0 0 140.157 2.148 50 0 AEAARN Cc1cc(F)cnc1Cl 2540184 342975933 /nfs/dbraw/zinc/97/59/33/342975933.db2.gz FMPYGEFGXUAAKG-UHFFFAOYSA-N 0 0 145.564 2.183 50 0 in-vitro AEAARN CCCCCC[C@@H](O)CF 2555196 342976307 /nfs/dbraw/zinc/97/63/07/342976307.db2.gz KLGNQHRPPLDIFC-MRVPVSSYSA-N 0 0 148.221 2.287 50 0 AEAARN CCCCC(=O)CCC(=O)OCC 2566550 342977187 /nfs/dbraw/zinc/97/71/87/342977187.db2.gz IKNPZDWWOFUFHY-UHFFFAOYSA-N 0 0 186.251 2.089 50 0 AEAARN CC1(C)CCC(C)(C)C1=O 2564198 342977191 /nfs/dbraw/zinc/97/71/91/342977191.db2.gz BXYUQRQZHXARGL-UHFFFAOYSA-N 0 0 140.226 2.402 50 0 in-vitro AEAARN Cc1cc(Cl)c2[nH]ccc(=O)c2c1 2564357 342977252 /nfs/dbraw/zinc/97/72/52/342977252.db2.gz CBNOHMAHSAFTKQ-UHFFFAOYSA-N 0 0 193.633 2.490 50 0 in-vitro AEAARN Cc1nc2c(F)c(F)ccc2[nH]1 2567193 342977623 /nfs/dbraw/zinc/97/76/23/342977623.db2.gz AHADTXWZEGNYPW-UHFFFAOYSA-N 0 0 168.146 2.150 50 0 in-vitro AEAARN CCc1ccc(F)cc1 2579115 342978499 /nfs/dbraw/zinc/97/84/99/342978499.db2.gz BLDNWXVISIXWKZ-UHFFFAOYSA-N 0 0 124.158 2.388 50 0 in-vitro AEAARN Cc1cc(C(=O)OC(C)C)c(N)s1 2753550 342980114 /nfs/dbraw/zinc/98/01/14/342980114.db2.gz SQYDOEVIKFRLKX-UHFFFAOYSA-N 0 0 199.275 2.204 50 0 in-vitro AEAARN CCCCNC(=O)Cc1cccs1 2183550 342970798 /nfs/dbraw/zinc/97/07/98/342970798.db2.gz TWFLNURXSLZJGZ-UHFFFAOYSA-N 0 0 197.303 2.207 50 0 AEAARN CCCNC(=O)Nc1ccccc1 2170728 342970813 /nfs/dbraw/zinc/97/08/13/342970813.db2.gz NKOFPGOHUMCOLQ-UHFFFAOYSA-N 0 0 178.235 2.218 50 0 AEAARN CC1(C)CC1(C)C 2169738 342970819 /nfs/dbraw/zinc/97/08/19/342970819.db2.gz JCHUCGKEGUAHEH-UHFFFAOYSA-N 0 0 98.189 2.443 50 0 AEAARN CCc1cccc2sc(N)nc12 2455728 342972187 /nfs/dbraw/zinc/97/21/87/342972187.db2.gz FRKFDZPYMJEDMA-UHFFFAOYSA-N 0 0 178.260 2.441 50 0 in-vitro AEAARN C[C@]1(c2ccccc2)CCC(=O)O1 2487527 342972727 /nfs/dbraw/zinc/97/27/27/342972727.db2.gz JIJBMROEIDUWCW-LLVKDONJSA-N 0 0 176.215 2.239 50 0 AEAARN CC[C@H](C)CCCCO 2504807 342972737 /nfs/dbraw/zinc/97/27/37/342972737.db2.gz KFARNLMRENFOHE-QMMMGPOBSA-N 0 0 130.231 2.195 50 0 AEAARN Cc1ccc(C)c(SCCO)c1 2511111 342973330 /nfs/dbraw/zinc/97/33/30/342973330.db2.gz FUBIBNONDDNCNL-UHFFFAOYSA-N 0 0 182.288 2.388 50 0 AEAARN CC1=C(C)N2CCCN=C2S1 3771437 342984463 /nfs/dbraw/zinc/98/44/63/342984463.db2.gz AOVVINKGDKDBHG-UHFFFAOYSA-N 0 0 168.265 2.046 50 0 AEAARN C[C@H]1CCc2ccccc2C1=O 3861252 342985459 /nfs/dbraw/zinc/98/54/59/342985459.db2.gz GANIBVZSZGNMNB-QMMMGPOBSA-N 0 0 160.216 2.452 50 0 in-vitro AEAARN C[C@H]1CC[C@](C)(CO)[C@H](C)C1 3882930 342985728 /nfs/dbraw/zinc/98/57/28/342985728.db2.gz REGYHIGUVRNVAW-IVZWLZJFSA-N 0 0 156.269 2.441 50 0 biogenic AEAARN CC1(C)Cc2cccc(C=O)c2O1 4277310 342990122 /nfs/dbraw/zinc/99/01/22/342990122.db2.gz HGKYVFOYQUSRQN-UHFFFAOYSA-N 0 0 176.215 2.213 50 0 in-vitro AEAARN Cc1nc(=S)[nH]c2c1CCCC2 4291261 342990155 /nfs/dbraw/zinc/99/01/55/342990155.db2.gz LZYWJYIMWLEDJP-UHFFFAOYSA-N 0 0 180.276 2.326 50 0 AEAARN CC1CCN(c2ccc(C=O)o2)CC1 4299120 342990404 /nfs/dbraw/zinc/99/04/04/342990404.db2.gz RQILMBASKZCFER-UHFFFAOYSA-N 0 0 193.246 2.328 50 0 AEAARN CCCCC[C@H]1CCC(=O)O1 3875730 342985843 /nfs/dbraw/zinc/98/58/43/342985843.db2.gz OALYTRUKMRCXNH-QMMMGPOBSA-N 0 0 156.225 2.272 50 0 endogenous,in-man AEAARN Cc1cc(=NN)[nH]c2c(C)cccc12 3887695 342986089 /nfs/dbraw/zinc/98/60/89/342986089.db2.gz IDGTZROMJOZLQC-UHFFFAOYSA-N 0 0 187.246 2.137 50 0 in-vitro AEAARN CC[C@@]1(C)Cc2ccccc2C(=O)N1 3899887 342986111 /nfs/dbraw/zinc/98/61/11/342986111.db2.gz QREIIJPDXSESQE-LBPRGKRZSA-N 0 0 189.258 2.141 50 0 AEAARN Cc1c2ccc(=O)ccc2c(C)n1C 4263156 342989892 /nfs/dbraw/zinc/98/98/92/342989892.db2.gz LXIPJXZIVRJLCM-UHFFFAOYSA-N 0 0 187.242 2.155 50 0 AEAARN CC1(C)CCCCC1=O 4538258 342992779 /nfs/dbraw/zinc/99/27/79/342992779.db2.gz KNSPBSQWRKKAPI-UHFFFAOYSA-N 0 0 126.199 2.156 50 0 AEAARN CC1(O)CCCCCC1 4578939 342993041 /nfs/dbraw/zinc/99/30/41/342993041.db2.gz XFFKAYOHINCUNU-UHFFFAOYSA-N 0 0 128.215 2.092 50 0 in-vitro AEAARN Cc1nc2c(ccc3[nH]c(C)nc32)[nH]1 4629511 342993487 /nfs/dbraw/zinc/99/34/87/342993487.db2.gz UHKNZJPNBHKIMP-UHFFFAOYSA-N 0 0 186.218 2.056 50 0 AEAARN Cc1ccc(-n2ccnc2)cc1 4626347 342993496 /nfs/dbraw/zinc/99/34/96/342993496.db2.gz IEAYECHBGTTWPZ-UHFFFAOYSA-N 0 0 158.204 2.181 50 0 AEAARN CNC(=S)Nc1ccc(C)c(C)c1 4674901 342993499 /nfs/dbraw/zinc/99/34/99/342993499.db2.gz QBWCNZCSQBJQHM-UHFFFAOYSA-N 0 0 194.303 2.220 50 0 AEAARN Cc1cc(C)c2c(C)cc(=O)[nH]c2c1 4663914 342993500 /nfs/dbraw/zinc/99/35/00/342993500.db2.gz QUNDOKQKPLVQFD-UHFFFAOYSA-N 0 0 187.242 2.453 50 0 AEAARN CC1=N/C(=C\c2ccsc2)C(=O)O1 4631849 342993515 /nfs/dbraw/zinc/99/35/15/342993515.db2.gz AKRFVTFRRIGKNO-YWEYNIOJSA-N 0 0 193.227 2.064 50 0 AEAARN CCCCC(=O)Nc1ccccn1 4661192 342993629 /nfs/dbraw/zinc/99/36/29/342993629.db2.gz ADVLXXUYKSRXMP-UHFFFAOYSA-N 0 0 178.235 2.210 50 0 AEAARN Cc1ccc(-c2csc(=O)[nH]2)cc1 4783041 342995231 /nfs/dbraw/zinc/99/52/31/342995231.db2.gz FKFCXWOMNWZZQG-UHFFFAOYSA-N 0 0 191.255 2.412 50 0 in-vitro AEAARN COC1=C2CC[C@@H](O)[C@@]2(C)CCC1 4825967 342996143 /nfs/dbraw/zinc/99/61/43/342996143.db2.gz RNWZFELWTWLFOJ-MNOVXSKESA-N 0 0 182.263 2.232 50 0 AEAARN Cc1cc(Cl)c(C)c(C=O)c1O 4299096 342990460 /nfs/dbraw/zinc/99/04/60/342990460.db2.gz DIYMGLXBYXWZBA-UHFFFAOYSA-N 0 0 184.622 2.475 50 0 AEAARN Cc1cc2cccc(N)c2o1 4343586 342990947 /nfs/dbraw/zinc/99/09/47/342990947.db2.gz VMXJEZLMUVFOQU-UHFFFAOYSA-N 0 0 147.177 2.323 50 0 in-vitro AEAARN Cc1cc2cc(N)ccc2o1 4343568 342991100 /nfs/dbraw/zinc/99/11/00/342991100.db2.gz BPWUIVGFGOGGHR-UHFFFAOYSA-N 0 0 147.177 2.323 50 0 in-vitro AEAARN Cc1ccc(N(C)N=O)cc1 4948331 342996896 /nfs/dbraw/zinc/99/68/96/342996896.db2.gz NEIPHSHFJXGGOS-UHFFFAOYSA-N 0 0 150.181 2.113 50 0 AEAARN CC[C@@H]1S[C@@H](C)CC(=O)[C@H]1C 4948167 342996897 /nfs/dbraw/zinc/99/68/97/342996897.db2.gz QNNFEZMOBOWVAI-OOZYFLPDSA-N 0 0 172.293 2.496 50 0 in-vitro AEAARN CC[C@@H]1S[C@@H](C)CC(=O)[C@@H]1C 4948170 342996901 /nfs/dbraw/zinc/99/69/01/342996901.db2.gz QNNFEZMOBOWVAI-ZKWXMUAHSA-N 0 0 172.293 2.496 50 0 in-vitro AEAARN Cc1cc(=O)n(-c2ccccc2C)[nH]1 4933476 342997076 /nfs/dbraw/zinc/99/70/76/342997076.db2.gz GENSTRUCMIZOCD-UHFFFAOYSA-N 0 0 188.230 2.108 50 0 in-vitro AEAARN Cc1c(O)cnc2ccccc12 5159818 342999200 /nfs/dbraw/zinc/99/92/00/342999200.db2.gz UCYWRHDNJCNVNK-UHFFFAOYSA-N 0 0 159.188 2.249 50 0 AEAARN Cc1nc2c(C)cccc2[nH]1 5200211 342999964 /nfs/dbraw/zinc/99/99/64/342999964.db2.gz NYXKVDPOWQTTNC-UHFFFAOYSA-N 0 0 146.193 2.180 50 0 AEAARN CCC(=O)Nc1cc(C)ccc1OC 5307355 343000616 /nfs/dbraw/zinc/00/06/16/343000616.db2.gz RVTLWPXPZGBKTQ-UHFFFAOYSA-N 0 0 193.246 2.352 50 0 AEAARN CC(C)c1nccs1 5447563 343003139 /nfs/dbraw/zinc/00/31/39/343003139.db2.gz BZFIPFGRXRRZSP-UHFFFAOYSA-N 0 0 127.212 2.267 50 0 in-vitro AEAARN CCCCn1nnc2ccccc21 5468108 343003481 /nfs/dbraw/zinc/00/34/81/343003481.db2.gz IDXCVQOKCGDSOR-UHFFFAOYSA-N 0 0 175.235 2.231 50 0 AEAARN CN(C)C(=O)c1cccc(Cl)c1 5508936 343004296 /nfs/dbraw/zinc/00/42/96/343004296.db2.gz JSXDHOISXRKLGG-UHFFFAOYSA-N 0 0 183.638 2.042 50 0 AEAARN C[C@H](O)CC[C@H](C)C[C@@H]1CCCO1 5515593 343004297 /nfs/dbraw/zinc/00/42/97/343004297.db2.gz OABNYPIBVNFJKA-DCAQKATOSA-N 0 0 186.295 2.353 50 0 AEAARN CCCCCCN1CCCC1=O 5511648 343004304 /nfs/dbraw/zinc/00/43/04/343004304.db2.gz BAWUFGWWCWMUNU-UHFFFAOYSA-N 0 0 169.268 2.189 50 0 AEAARN CCCCOCCOC(=O)CCC 5514116 343004305 /nfs/dbraw/zinc/00/43/05/343004305.db2.gz JWIUNFHJMLAEPS-UHFFFAOYSA-N 0 0 188.267 2.146 50 0 AEAARN Cc1cc(C)c2[nH]ccc(=O)c2c1 5587489 343005573 /nfs/dbraw/zinc/00/55/73/343005573.db2.gz ZZARGBMKKDISDN-UHFFFAOYSA-N 0 0 173.215 2.145 50 0 in-vitro AEAARN CCC(=O)[C@H](C)C[C@H](C)[C@@H](O)CC 5599088 343005585 /nfs/dbraw/zinc/00/55/85/343005585.db2.gz YEKDTNYNLCQHPV-AEJSXWLSSA-N 0 0 186.295 2.399 50 0 in-vitro AEAARN CC[C@H](C)OC(=O)c1ccc(O)cc1 5651408 343005975 /nfs/dbraw/zinc/00/59/75/343005975.db2.gz ZUOTXZHOGPQFIU-QMMMGPOBSA-N 0 0 194.230 2.348 50 0 in-vitro AEAARN CCCC[C@@H](CC)C(=O)NCC 5713350 343006697 /nfs/dbraw/zinc/00/66/97/343006697.db2.gz XLCGTKDLMYYKMD-SECBINFHSA-N 0 0 171.284 2.339 50 0 AEAARN CCCC[C@H](CC)C(=O)NCC 5713496 343006724 /nfs/dbraw/zinc/00/67/24/343006724.db2.gz XLCGTKDLMYYKMD-VIFPVBQESA-N 0 0 171.284 2.339 50 0 AEAARN Cc1cccc(NC(=S)N(C)C)c1 5782222 343008309 /nfs/dbraw/zinc/00/83/09/343008309.db2.gz MMCJEAKINANSOL-UHFFFAOYSA-N 0 0 194.303 2.253 50 0 in-vitro AEAARN CCC(=O)Nc1ccc(F)c(F)c1 5916324 343009483 /nfs/dbraw/zinc/00/94/83/343009483.db2.gz NOLXVEWJNSFXRE-UHFFFAOYSA-N 0 0 185.173 2.313 50 0 AEAARN C[C@H](O)CCCc1ccccc1 6020606 343011177 /nfs/dbraw/zinc/01/11/77/343011177.db2.gz ZFVFQRLBTBBQSK-JTQLQIEISA-N 0 0 164.248 2.390 50 0 AEAARN C[C@H]1C[C@H](C)CCC1=O 6030750 343011556 /nfs/dbraw/zinc/01/15/56/343011556.db2.gz SWILKIQCGDTBQV-RQJHMYQMSA-N 0 0 126.199 2.012 50 0 in-vitro AEAARN C[C@H]1CCCC(=O)[C@@H]1C 6037483 343011589 /nfs/dbraw/zinc/01/15/89/343011589.db2.gz OZCVOEUWYVVVME-NKWVEPMBSA-N 0 0 126.199 2.012 50 0 in-vitro AEAARN Cc1cc2c(cc1C)NCCN2 6070402 343012407 /nfs/dbraw/zinc/01/24/07/343012407.db2.gz DPSZEBZGBCWUBN-UHFFFAOYSA-N 0 0 162.236 2.141 50 0 AEAARN CCCCC(=O)Nc1cccc(N)c1 5859633 343009103 /nfs/dbraw/zinc/00/91/03/343009103.db2.gz AVQZTBGYODQUFL-UHFFFAOYSA-N 0 0 192.262 2.398 50 0 AEAARN CNC(=O)/C=C/c1ccc(Cl)cc1 5879377 343009116 /nfs/dbraw/zinc/00/91/16/343009116.db2.gz PCLNEFDBVAWWHY-QPJJXVBHSA-N 0 0 195.649 2.099 50 0 AEAARN Cc1nc(-c2cccnc2Cl)no1 6658095 343015541 /nfs/dbraw/zinc/01/55/41/343015541.db2.gz LWQSNCGDPVXPFW-UHFFFAOYSA-N 0 0 195.609 2.093 50 0 AEAARN CCCCN(C)c1ncc(C=O)s1 6592300 343015552 /nfs/dbraw/zinc/01/55/52/343015552.db2.gz TVODAKRZHAPYHR-UHFFFAOYSA-N 0 0 198.291 2.192 50 0 AEAARN CCC(C)(C)C(=O)Nc1ccon1 6634654 343015553 /nfs/dbraw/zinc/01/55/53/343015553.db2.gz APTMOLALAQHOAW-UHFFFAOYSA-N 0 0 182.223 2.049 50 0 AEAARN Cc1nc2nc(N)ccc2c(C)c1C 8390399 343018312 /nfs/dbraw/zinc/01/83/12/343018312.db2.gz ZZZNDZVOGHOUET-UHFFFAOYSA-N 0 0 187.246 2.137 50 0 in-vitro AEAARN Cc1cc(C)nc(NC(=O)C2CC2)c1 8548809 343018739 /nfs/dbraw/zinc/01/87/39/343018739.db2.gz PWZRASGGMZPYRH-UHFFFAOYSA-N 0 0 190.246 2.047 50 0 AEAARN Cc1ccc2nc(N)sc2c1 8581442 343018939 /nfs/dbraw/zinc/01/89/39/343018939.db2.gz DZWTXWPRWRLHIL-UHFFFAOYSA-N 0 0 164.233 2.187 50 0 in-vitro AEAARN Cc1ccc2c(c1)[C@H](O)CCC2 8615612 343018993 /nfs/dbraw/zinc/01/89/93/343018993.db2.gz XKNIZDAMIVSNIR-LLVKDONJSA-N 0 0 162.232 2.365 50 0 in-vitro AEAARN Cc1ccc(O)c2c1[C@H](C)CC2=O 9669369 343021785 /nfs/dbraw/zinc/02/17/85/343021785.db2.gz DRHXUYFRRQUTNN-SSDOTTSWSA-N 0 0 176.215 2.391 50 0 in-vitro AEAARN CC(C)c1ccc(CCC(N)=O)cc1 10363197 343022105 /nfs/dbraw/zinc/02/21/05/343022105.db2.gz LFLSFZJSZZIQOC-UHFFFAOYSA-N 0 0 191.274 2.228 50 0 in-vitro AEAARN CCC(=O)Nc1ccc(Cl)c(C)n1 10119494 343022122 /nfs/dbraw/zinc/02/21/22/343022122.db2.gz PDVZSSXXTOUPCQ-UHFFFAOYSA-N 0 0 198.653 2.392 50 0 AEAARN Cc1ccc(-c2csc(N)n2)o1 11535834 343022631 /nfs/dbraw/zinc/02/26/31/343022631.db2.gz HIBFSFCLIHHSJZ-UHFFFAOYSA-N 0 0 180.232 2.294 50 0 in-vitro AEAARN C[C@H](N)c1ncc(-c2ccccc2)o1 11587048 343023007 /nfs/dbraw/zinc/02/30/07/343023007.db2.gz ZMYNPJZRCCAZCT-QMMMGPOBSA-N 0 0 188.230 2.361 50 0 in-vitro AEAARN Cc1cc(NCc2ccccc2)ncn1 11617336 343023054 /nfs/dbraw/zinc/02/30/54/343023054.db2.gz QFUMHOKQQJCWMT-UHFFFAOYSA-N 0 0 199.257 2.397 50 0 AEAARN C[C@H]1CNc2ccccc2C1 11633166 343023541 /nfs/dbraw/zinc/02/35/41/343023541.db2.gz BUZMGUAGCNSWQB-MRVPVSSYSA-N 0 0 147.221 2.291 50 0 in-vitro AEAARN CCCC(=O)Nc1ccc(Cl)cn1 11638350 343024070 /nfs/dbraw/zinc/02/40/70/343024070.db2.gz VNGFAYBNZABZRA-UHFFFAOYSA-N 0 0 198.653 2.474 50 0 AEAARN Cc1ccc(O)cc1Br 12359519 343029058 /nfs/dbraw/zinc/02/90/58/343029058.db2.gz GMZKNRDHSHYMHG-UHFFFAOYSA-N 0 0 187.036 2.463 50 0 AEAARN Cc1cc(N=O)cc(C)c1O 12410071 343030854 /nfs/dbraw/zinc/03/08/54/343030854.db2.gz JLGGFXVVFUIJBA-UHFFFAOYSA-N 0 0 151.165 2.407 50 0 AEAARN CC12C[C@@H]3C[C@H](C1)CC(O)(C3)C2 12410317 343030872 /nfs/dbraw/zinc/03/08/72/343030872.db2.gz PJBDPRVLKHVTCY-IXBNRNDTSA-N 0 0 166.264 2.338 50 0 AEAARN Cc1cc(C)cc(-c2c[nH]nc2N)c1 12404920 343030879 /nfs/dbraw/zinc/03/08/79/343030879.db2.gz OPLMGKYYLMMWST-UHFFFAOYSA-N 0 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CCCC(=O)Nc1cc(N)ccc1F 19386476 343053961 /nfs/dbraw/zinc/05/39/61/343053961.db2.gz XJDDQFHKPOHZBN-UHFFFAOYSA-N 0 0 196.225 2.147 50 0 AEAARN CCn1c(CC(C)C)n[nH]c1=S 18115386 343047945 /nfs/dbraw/zinc/04/79/45/343047945.db2.gz DLSIJZNEPJMFIM-UHFFFAOYSA-N 0 0 185.296 2.159 50 0 AEAARN Cc1cnc(-c2cccc(N)c2)o1 19726781 343059071 /nfs/dbraw/zinc/05/90/71/343059071.db2.gz HWZOZMQGDDNQJW-UHFFFAOYSA-N 0 0 174.203 2.232 50 0 in-vitro AEAARN Cc1cccc2c(N)c[nH]c12 19772510 343060466 /nfs/dbraw/zinc/06/04/66/343060466.db2.gz JZAXROKMYYBGLW-UHFFFAOYSA-N 0 0 146.193 2.059 50 0 AEAARN Cc1ccsc1-c1cc(N)n[nH]1 19485257 343056036 /nfs/dbraw/zinc/05/60/36/343056036.db2.gz RNKUQSYVOZWMER-UHFFFAOYSA-N 0 0 179.248 2.029 50 0 in-vitro AEAARN CC(C)[C@@H](C)NCC(F)(F)F 19512106 343057250 /nfs/dbraw/zinc/05/72/50/343057250.db2.gz NKHZHDBLXGUHAA-ZCFIWIBFSA-N 0 0 169.190 2.183 50 0 in-vitro AEAARN CN1CCO[C@H]1c1cccc(Cl)c1 19626994 343057646 /nfs/dbraw/zinc/05/76/46/343057646.db2.gz YLTMHKHSXWVYEO-JTQLQIEISA-N 0 0 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YQKFYKUTORZZLB-UHFFFAOYSA-N 0 0 182.273 2.288 50 0 in-vitro AEAARN CCc1cc(C)cc(C=O)c1 40571428 343220183 /nfs/dbraw/zinc/22/01/83/343220183.db2.gz FDXLWSISHOTIEN-UHFFFAOYSA-N 0 0 148.205 2.370 50 0 AEAARN CCC(=O)NCc1ccc(F)c(C)c1 40024198 343214959 /nfs/dbraw/zinc/21/49/59/343214959.db2.gz MPVOYTNZAKTJQJ-UHFFFAOYSA-N 0 0 195.237 2.160 50 0 AEAARN Cc1ccc(NC(=O)C2CC2)c(O)c1 40161083 343215217 /nfs/dbraw/zinc/21/52/17/343215217.db2.gz FIEZAOQZGZYEKV-UHFFFAOYSA-N 0 0 191.230 2.049 50 0 AEAARN CC(C)c1cc(Cl)nc(N(C)C)n1 40887695 343223631 /nfs/dbraw/zinc/22/36/31/343223631.db2.gz XWPZRYPBAHYNBP-UHFFFAOYSA-N 0 0 199.685 2.319 50 0 in-vitro AEAARN CC(C)n1ncc2c(Cl)ncnc21 40926641 343224709 /nfs/dbraw/zinc/22/47/09/343224709.db2.gz HNXAKDCMFRBGIS-UHFFFAOYSA-N 0 0 196.641 2.061 50 0 AEAARN Cc1cc(C)c(Cl)cn1 41124419 343230652 /nfs/dbraw/zinc/23/06/52/343230652.db2.gz WWBKMXBBBWWMKT-UHFFFAOYSA-N 0 0 141.601 2.352 50 0 AEAARN Cc1nc(Cl)nc2c1CCCC2 42383610 343241167 /nfs/dbraw/zinc/24/11/67/343241167.db2.gz WUBUBHNBFMEVNX-UHFFFAOYSA-N 0 0 182.654 2.317 50 0 in-vitro AEAARN Cc1ccc(/C=C/[N+](=O)[O-])s1 42905207 343250466 /nfs/dbraw/zinc/25/04/66/343250466.db2.gz IGZZBRRQXUHTKJ-SNAWJCMRSA-N 0 0 169.205 2.304 50 0 AEAARN Cc1cc(=O)c2ccc(F)c(C)c2[nH]1 44418851 343265442 /nfs/dbraw/zinc/26/54/42/343265442.db2.gz QEZYMIPYDWZSRM-UHFFFAOYSA-N 0 0 191.205 2.284 50 0 AEAARN CC[C@H]1C[C@@H](C)CCC1=O 44468471 343265765 /nfs/dbraw/zinc/26/57/65/343265765.db2.gz JLDKNBCKXFZIQO-YUMQZZPRSA-N 0 0 140.226 2.402 50 0 in-vitro AEAARN CC[C@@H]1C[C@H](C)CCC1=O 44468462 343265778 /nfs/dbraw/zinc/26/57/78/343265778.db2.gz JLDKNBCKXFZIQO-HTQZYQBOSA-N 0 0 140.226 2.402 50 0 in-vitro AEAARN Cc1nc2cccc(O)c2s1 45236749 343271753 /nfs/dbraw/zinc/27/17/53/343271753.db2.gz HYCUWTFDQWDODM-UHFFFAOYSA-N 0 0 165.217 2.310 50 0 AEAARN Cc1c[nH]c(=S)c(C)c1 45786981 343271937 /nfs/dbraw/zinc/27/19/37/343271937.db2.gz BHBRPUREBKACHW-UHFFFAOYSA-N 0 0 139.223 2.361 50 0 AEAARN Cc1c[nH]c2cccc(N)c12 45817266 343272401 /nfs/dbraw/zinc/27/24/01/343272401.db2.gz PNZQHYNSTWNYDH-UHFFFAOYSA-N 0 0 146.193 2.059 50 0 in-vitro AEAARN Cc1ccc2c(c1)OCC(=S)N2 45918657 343272831 /nfs/dbraw/zinc/27/28/31/343272831.db2.gz LDSJUAWDVLZBKY-UHFFFAOYSA-N 0 0 179.244 2.127 50 0 AEAARN Cc1cc(C=O)n(C2CCCC2)n1 47474153 343273140 /nfs/dbraw/zinc/27/31/40/343273140.db2.gz RJQYBLIWLODOJM-UHFFFAOYSA-N 0 0 178.235 2.119 50 0 AEAARN CC(C)Cc1nsc(Cl)n1 47218892 343273172 /nfs/dbraw/zinc/27/31/72/343273172.db2.gz GENRBCSBEZNUJF-UHFFFAOYSA-N 0 0 176.672 2.390 50 0 in-vitro AEAARN CC1(C)CC(=O)[C@]2(C)C=C[C@@H]12 45070314 343270964 /nfs/dbraw/zinc/27/09/64/343270964.db2.gz PSLOWJFLIWZVKE-OIBJUYFYSA-N 0 0 150.221 2.178 50 0 AEAARN Cc1ccc2c(n1)[C@H](C)C2 45069939 343270974 /nfs/dbraw/zinc/27/09/74/343270974.db2.gz QTTLRPGURQHRMD-ZCFIWIBFSA-N 0 0 133.194 2.050 50 0 AEAARN CC1=CCCC[C@H]1[C@@H](C)O 45070286 343271001 /nfs/dbraw/zinc/27/10/01/343271001.db2.gz DEDPOHJSMVSIGS-RKDXNWHRSA-N 0 0 140.226 2.114 50 0 AEAARN Cc1cc(C(F)(F)F)ncc1O 49581959 343276169 /nfs/dbraw/zinc/27/61/69/343276169.db2.gz PDNYSGOFXWBQKB-UHFFFAOYSA-N 0 0 177.125 2.114 50 0 AEAARN C[C@H](c1ccsc1)n1nccc1N 50345080 343282116 /nfs/dbraw/zinc/28/21/16/343282116.db2.gz SVVBXBVIVHNMGZ-SSDOTTSWSA-N 0 0 193.275 2.136 50 0 AEAARN Cc1cccc(Cn2cccc2)n1 51577579 343290254 /nfs/dbraw/zinc/29/02/54/343290254.db2.gz BZPXERHFIAKMSL-UHFFFAOYSA-N 0 0 172.231 2.240 50 0 in-vitro AEAARN CCCCNc1ccnc(Cl)n1 51849362 343294610 /nfs/dbraw/zinc/29/46/10/343294610.db2.gz IRLFFMNKFRZEFB-UHFFFAOYSA-N 0 0 185.658 2.342 50 0 AEAARN Cc1ccc(F)c(NC#N)c1 52832272 343308204 /nfs/dbraw/zinc/30/82/04/343308204.db2.gz IWPHCLLFFXGERE-UHFFFAOYSA-N 0 0 150.156 2.027 50 0 in-vitro AEAARN C[C@H](O)c1cccc2cnccc12 58836593 343341471 /nfs/dbraw/zinc/34/14/71/343341471.db2.gz SZJPIBMCTCQMAE-QMMMGPOBSA-N 0 0 173.215 2.288 50 0 AEAARN CCCOc1ccc(CCCO)cc1 58002626 343338617 /nfs/dbraw/zinc/33/86/17/343338617.db2.gz SPRARKVWGQOHLU-UHFFFAOYSA-N 0 0 194.274 2.400 50 0 AEAARN CCC(=O)N1c2ccccc2C[C@@H]1C 59344853 343344115 /nfs/dbraw/zinc/34/41/15/343344115.db2.gz KKCFSVPLGGTSCY-VIFPVBQESA-N 0 0 189.258 2.374 50 0 AEAARN Nc1cc(Cc2ccccc2)ccn1 59396958 343344515 /nfs/dbraw/zinc/34/45/15/343344515.db2.gz USWDEKDRZVWZQY-UHFFFAOYSA-N 0 0 184.242 2.255 50 0 AEAARN CCCC[S@@](=O)c1ccc(O)cc1 59496457 343345021 /nfs/dbraw/zinc/34/50/21/343345021.db2.gz ZMPPKOROMAJWLI-ZDUSSCGKSA-N 0 0 198.287 2.300 50 0 AEAARN O=Cc1nc(-c2cccnc2)cs1 61798304 343363612 /nfs/dbraw/zinc/36/36/12/343363612.db2.gz XGSLKWKZDYNJFL-UHFFFAOYSA-N 0 0 190.227 2.018 50 0 AEAARN Cc1ccc2cc(N)cnc2c1 62864156 343383721 /nfs/dbraw/zinc/38/37/21/343383721.db2.gz KPPLYASINNJSPZ-UHFFFAOYSA-N 0 0 158.204 2.125 50 0 in-vitro AEAARN C[C@H]1Oc2c(Cl)cccc2NC1=O 62522221 343374259 /nfs/dbraw/zinc/37/42/59/343374259.db2.gz RKTNURQZKNDYPV-RXMQYKEDSA-N 0 0 197.621 2.059 50 0 in-vitro AEAARN CCC(C)(F)F 68590981 343412245 /nfs/dbraw/zinc/41/22/45/343412245.db2.gz IIADOUMJKYSCPM-UHFFFAOYSA-N 0 0 94.104 2.052 50 0 in-vitro AEAARN Cc1ccc2ccnc(N)c2c1 71482599 343553507 /nfs/dbraw/zinc/55/35/07/343553507.db2.gz YXBRMVWSLWTZRS-UHFFFAOYSA-N 0 0 158.204 2.125 50 0 in-vitro AEAARN Cc1ccc(OC(F)F)c(C=O)c1 70955474 343544444 /nfs/dbraw/zinc/54/44/44/343544444.db2.gz GCAPSKHMYYUTMB-UHFFFAOYSA-N 0 0 186.157 2.409 50 0 in-vitro AEAARN Cc1cc2ccc(O)cc2o1 71261203 343552026 /nfs/dbraw/zinc/55/20/26/343552026.db2.gz ASUDREWVUSTLJP-UHFFFAOYSA-N 0 0 148.161 2.447 50 0 AEAARN CCC(=O)NC(C(C)C)C(C)C 71754882 343557544 /nfs/dbraw/zinc/55/75/44/343557544.db2.gz GHFLZYVQNZJHDO-UHFFFAOYSA-N 0 0 171.284 2.193 50 0 AEAARN CN1[C@H](C(C)(C)C)OCC1(C)C 71773337 343557577 /nfs/dbraw/zinc/55/75/77/343557577.db2.gz SQHFTLCBKHQWQE-QMMMGPOBSA-N 0 0 171.284 2.099 50 0 AEAARN C[C@H](O)CCc1c[nH]c2ccccc12 72210217 343563303 /nfs/dbraw/zinc/56/33/03/343563303.db2.gz RWLPLBXGOXBTLR-VIFPVBQESA-N 0 0 189.258 2.481 50 0 AEAARN Nc1cnccc1-c1ccc(F)cc1 74278074 343571663 /nfs/dbraw/zinc/57/16/63/343571663.db2.gz GEHXHWPKFNEVFU-UHFFFAOYSA-N 0 0 188.205 2.470 50 0 AEAARN Cc1ccnn1-c1c(F)cccc1F 75148789 343576054 /nfs/dbraw/zinc/57/60/54/343576054.db2.gz FYEOOJORIUMMJX-UHFFFAOYSA-N 0 0 194.184 2.459 50 0 AEAARN Cc1cc(C)n(-c2ccccc2)c(=O)c1 73658803 343571154 /nfs/dbraw/zinc/57/11/54/343571154.db2.gz QSZGEYSMLUYOFO-UHFFFAOYSA-N 0 0 199.253 2.454 50 0 AEAARN COc1ccc2sc(C=O)nc2c1 74248347 343571647 /nfs/dbraw/zinc/57/16/47/343571647.db2.gz GJIVKSSGLJFDDL-UHFFFAOYSA-N 0 0 193.227 2.117 50 0 AEAARN Cc1[nH]nc2c(F)cccc12 75883946 343578902 /nfs/dbraw/zinc/57/89/02/343578902.db2.gz BRXXONKVHMOYRI-UHFFFAOYSA-N 0 0 150.156 2.010 50 0 in-vitro AEAARN Cc1coc2ccc(F)cc2c1=O 75881994 343578952 /nfs/dbraw/zinc/57/89/52/343578952.db2.gz ZHQXZZDVRZCUKZ-UHFFFAOYSA-N 0 0 178.162 2.241 50 0 in-vitro AEAARN CCc1ccc(-n2nccc2N)cc1 82530016 343605926 /nfs/dbraw/zinc/60/59/26/343605926.db2.gz CSGWHUXAILWQEJ-UHFFFAOYSA-N 0 0 187.246 2.017 50 0 AEAARN Cc1cccc2c1NCC21CC1 82850131 343614221 /nfs/dbraw/zinc/61/42/21/343614221.db2.gz RCNANNFDGSYTLL-UHFFFAOYSA-N 0 0 159.232 2.452 50 0 AEAARN CC[C@H]1[C@H](C)[C@@H]1C(=O)NC(C)(C)C 85430890 343644169 /nfs/dbraw/zinc/64/41/69/343644169.db2.gz JEACVTHLHUIHCL-CIUDSAMLSA-N 0 0 183.295 2.193 50 0 AEAARN CCc1c(N)cnn1-c1ccccc1 85634240 343645866 /nfs/dbraw/zinc/64/58/66/343645866.db2.gz XCEDMRSFBJDDIG-UHFFFAOYSA-N 0 0 187.246 2.017 50 0 in-vitro AEAARN NNc1ccc(C(F)(F)F)c(F)c1 88189355 343668851 /nfs/dbraw/zinc/66/88/51/343668851.db2.gz GWGXAVLWZXNOPW-UHFFFAOYSA-N 0 0 194.131 2.130 50 0 in-vitro AEAARN CCC1(CC)C(=O)[C@H](C)[C@H]1OC 88613809 343671858 /nfs/dbraw/zinc/67/18/58/343671858.db2.gz FMUQKVHIGUGGFP-IONNQARKSA-N 0 0 170.252 2.027 50 0 in-vitro AEAARN C[C@H]1CCc2cc(N)ccc2N1 90397608 343675130 /nfs/dbraw/zinc/67/51/30/343675130.db2.gz COFHVMXNLAGVTB-ZETCQYMHSA-N 0 0 162.236 2.015 50 0 in-vitro AEAARN Cc1c(C=O)ccc(F)c1F 91365346 343677443 /nfs/dbraw/zinc/67/74/43/343677443.db2.gz WIUFZEFAGLDRBV-UHFFFAOYSA-N 0 0 156.131 2.086 50 0 AEAARN Cc1cnc(F)cc1Br 95496211 343683736 /nfs/dbraw/zinc/68/37/36/343683736.db2.gz MGEKKKTXWYECMW-UHFFFAOYSA-N 0 0 190.015 2.292 50 0 in-vitro AEAARN Cc1nc(-c2ccccc2F)no1 95496073 343683861 /nfs/dbraw/zinc/68/38/61/343683861.db2.gz HYUAHGMWRNVPOP-UHFFFAOYSA-N 0 0 178.166 2.184 50 0 AEAARN Cc1c(N)cc(Cl)c(Cl)c1N 95494810 343683884 /nfs/dbraw/zinc/68/38/84/343683884.db2.gz VNFAVTDAYQEKSO-UHFFFAOYSA-N 0 0 191.061 2.466 50 0 AEAARN CC[C@H]1CC[C@@H](C)N1C(=O)NC(C)C 95458667 343683899 /nfs/dbraw/zinc/68/38/99/343683899.db2.gz ZZVOUNLBDXHITQ-ZJUUUORDSA-N 0 0 198.310 2.367 50 0 AEAARN O[C@@H](CF)c1cccc(Cl)c1 95637079 343684950 /nfs/dbraw/zinc/68/49/50/343684950.db2.gz DGIJUQCBPARCHN-QMMMGPOBSA-N 0 0 174.602 2.343 50 0 AEAARN Cc1ccc(O)c(OC(C)C)c1 95710580 343685979 /nfs/dbraw/zinc/68/59/79/343685979.db2.gz MABVCKMLSRQJQJ-UHFFFAOYSA-N 0 0 166.220 2.488 50 0 AEAARN CC(C)Oc1ccc(F)c(O)c1 95710711 343685985 /nfs/dbraw/zinc/68/59/85/343685985.db2.gz IGAFZKVUAHEQDV-UHFFFAOYSA-N 0 0 170.183 2.319 50 0 AEAARN CC(C)Oc1cccc(O)c1F 95710830 343685992 /nfs/dbraw/zinc/68/59/92/343685992.db2.gz VGNOPHLKWJDJMC-UHFFFAOYSA-N 0 0 170.183 2.319 50 0 AEAARN COc1cccc2sncc12 96379132 343696876 /nfs/dbraw/zinc/69/68/76/343696876.db2.gz WILUPWLPVVSGHY-UHFFFAOYSA-N 0 0 165.217 2.305 50 0 AEAARN Cc1cc(C)c(N)c(F)c1 98209901 343707259 /nfs/dbraw/zinc/70/72/59/343707259.db2.gz WUZMZSMQPYVTQK-UHFFFAOYSA-N 0 0 139.173 2.025 50 0 in-vitro AEAARN On1c(C(F)F)nc2ccccc21 96675739 343700214 /nfs/dbraw/zinc/70/02/14/343700214.db2.gz HJDBPKDBLHEUQN-UHFFFAOYSA-N 0 0 184.145 2.211 50 0 AEAARN Cc1ccc(C)c2c1O[C@@H](C)C2=O 105738224 343737107 /nfs/dbraw/zinc/73/71/07/343737107.db2.gz HOMWSLZUFDFFQR-QMMMGPOBSA-N 0 0 176.215 2.267 50 0 AEAARN CC[C@@H]1[C@@H](C)[C@H]1C(=O)NC(C)(C)C 107171780 343746554 /nfs/dbraw/zinc/74/65/54/343746554.db2.gz JEACVTHLHUIHCL-IWSPIJDZSA-N 0 0 183.295 2.193 50 0 AEAARN COc1ccc(C(F)F)cc1O 107256337 343747920 /nfs/dbraw/zinc/74/79/20/343747920.db2.gz GZVNUZOOSIANFI-UHFFFAOYSA-N 0 0 174.146 2.338 50 0 AEAARN Cc1cccc(-c2nc(C)no2)c1 112940517 343756227 /nfs/dbraw/zinc/75/62/27/343756227.db2.gz XAYNFRRQKNFQNX-UHFFFAOYSA-N 0 0 174.203 2.353 50 0 AEAARN Brc1cnc(C2CC2)cn1 42750149 166009001 /nfs/dbraw/zinc/00/90/01/166009001.db2.gz XYUKBHLOJYSASH-UHFFFAOYSA-N 0 0 199.051 2.117 50 0 in-vitro AEAARN Brc1cnn2ccccc12 3852550 166009102 /nfs/dbraw/zinc/00/91/02/166009102.db2.gz NMPZEHJXHWTZNI-UHFFFAOYSA-N 0 0 197.035 2.097 50 0 in-vitro AEAARN Brc1cncc(C2CC2)n1 44119931 166009135 /nfs/dbraw/zinc/00/91/35/166009135.db2.gz KLEHUUBSDHUBQU-UHFFFAOYSA-N 0 0 199.051 2.117 50 0 AEAARN Brc1ccnc2cc[nH]c12 44712995 166009157 /nfs/dbraw/zinc/00/91/57/166009157.db2.gz GMAJQSFTXCWJHA-UHFFFAOYSA-N 0 0 197.035 2.325 50 0 in-vitro AEAARN Brc1cccc2c1CCN2 8699779 166009196 /nfs/dbraw/zinc/00/91/96/166009196.db2.gz YCJCSDSXVHEBRU-UHFFFAOYSA-N 0 0 198.063 2.417 50 0 in-vitro AEAARN Brc1cccn2cncc12 107187244 166009215 /nfs/dbraw/zinc/00/92/15/166009215.db2.gz YETMJXPCEJHPRW-UHFFFAOYSA-N 0 0 197.035 2.097 50 0 AEAARN Brc1cccc2c1OCC2 66340040 166009226 /nfs/dbraw/zinc/00/92/26/166009226.db2.gz VGOUXHRZQNPOPY-UHFFFAOYSA-N 0 0 199.047 2.384 50 0 in-vitro AEAARN Brc1ccc2c[nH]nc2c1 8764137 166009270 /nfs/dbraw/zinc/00/92/70/166009270.db2.gz WMKDUJVLNZANRN-UHFFFAOYSA-N 0 0 197.035 2.325 50 0 in-vivo AEAARN Brc1cccn2ccnc12 15042121 166009476 /nfs/dbraw/zinc/00/94/76/166009476.db2.gz GCCVNNZARPFXES-UHFFFAOYSA-N 0 0 197.035 2.097 50 0 in-vitro AEAARN Brc1nccc2cc[nH]c12 12649393 166009515 /nfs/dbraw/zinc/00/95/15/166009515.db2.gz HTQAZKOPQOXNHI-UHFFFAOYSA-N 0 0 197.035 2.325 50 0 in-vitro AEAARN Brc1cccc2c[nH]nc12 14007945 166009557 /nfs/dbraw/zinc/00/95/57/166009557.db2.gz KMHHWCPTROQUFM-UHFFFAOYSA-N 0 0 197.035 2.325 50 0 in-vivo AEAARN Brc1cncc2cc[nH]c12 14807907 166009568 /nfs/dbraw/zinc/00/95/68/166009568.db2.gz MVUCSWVQBDCPCY-UHFFFAOYSA-N 0 0 197.035 2.325 50 0 in-vitro AEAARN Brc1cccc2[nH]cnc12 20272673 166009635 /nfs/dbraw/zinc/00/96/35/166009635.db2.gz MUQFMGBYYAOIJK-UHFFFAOYSA-N 0 0 197.035 2.325 50 0 in-vitro AEAARN Brc1ccc2nccn2c1 3884295 166009686 /nfs/dbraw/zinc/00/96/86/166009686.db2.gz FXPMFQUOGYGTAM-UHFFFAOYSA-N 0 0 197.035 2.097 50 0 in-vitro AEAARN Brc1cccc2c1NCC2 26894101 166009837 /nfs/dbraw/zinc/00/98/37/166009837.db2.gz SCMZOGDYYXXXCP-UHFFFAOYSA-N 0 0 198.063 2.417 50 0 in-vitro AEAARN Brc1ccn2ccncc12 34450577 166009838 /nfs/dbraw/zinc/00/98/38/166009838.db2.gz JAWPPHZOTHDDAH-UHFFFAOYSA-N 0 0 197.035 2.097 50 0 AEAARN Brc1cccc2n[nH]cc12 14007939 166009845 /nfs/dbraw/zinc/00/98/45/166009845.db2.gz KJIODOACRIRBPB-UHFFFAOYSA-N 0 0 197.035 2.325 50 0 in-vivo AEAARN Brc1cccc2ccnn12 40448840 166009854 /nfs/dbraw/zinc/00/98/54/166009854.db2.gz XVUCNKOQDLZUQY-UHFFFAOYSA-N 0 0 197.035 2.097 50 0 in-vitro AEAARN Brc1ccc2c(c1)OCC2 34427901 166009859 /nfs/dbraw/zinc/00/98/59/166009859.db2.gz BQWBDYZMUCSEHK-UHFFFAOYSA-N 0 0 199.047 2.384 50 0 in-vitro AEAARN Brc1ncc(C2CC2)cn1 72192069 166009861 /nfs/dbraw/zinc/00/98/61/166009861.db2.gz GVEMLFXIMNUSPX-UHFFFAOYSA-N 0 0 199.051 2.117 50 0 AEAARN Brc1cnc2c(c1)CCC2 15042123 166009865 /nfs/dbraw/zinc/00/98/65/166009865.db2.gz AOUSQPREWBGRAO-UHFFFAOYSA-N 0 0 198.063 2.333 50 0 AEAARN Brc1cnc2ccccn12 159031 166009896 /nfs/dbraw/zinc/00/98/96/166009896.db2.gz APYSHMNJHJRIDR-UHFFFAOYSA-N 0 0 197.035 2.097 50 0 in-vitro AEAARN Brc1cccc2nccn12 8698493 166009902 /nfs/dbraw/zinc/00/99/02/166009902.db2.gz CCOFGVWHMYYDBG-UHFFFAOYSA-N 0 0 197.035 2.097 50 0 in-vitro AEAARN Brc1ccn2nccc2c1 84312710 166009918 /nfs/dbraw/zinc/00/99/18/166009918.db2.gz WQOAKXFBWOXJNG-UHFFFAOYSA-N 0 0 197.035 2.097 50 0 in-vitro AEAARN Brc1nc2ccccc2[nH]1 158652 166010002 /nfs/dbraw/zinc/01/00/02/166010002.db2.gz PHPYXVIHDRDPDI-UHFFFAOYSA-N 0 0 197.035 2.325 50 0 in-vitro AEAARN Brc1nccc2[nH]ccc12 14985680 166010007 /nfs/dbraw/zinc/01/00/07/166010007.db2.gz NSMUYOMTEILLCK-UHFFFAOYSA-N 0 0 197.035 2.325 50 0 in-vitro AEAARN Brc1cncc2[nH]ccc12 39239873 166010015 /nfs/dbraw/zinc/01/00/15/166010015.db2.gz NZUWATDXQMWXMY-UHFFFAOYSA-N 0 0 197.035 2.325 50 0 in-vitro AEAARN Brc1ccccc1 900729 166010034 /nfs/dbraw/zinc/01/00/34/166010034.db2.gz QARVLSVVCXYDNA-UHFFFAOYSA-N 0 0 157.010 2.449 50 0 in-vitro AEAARN Brc1ccc2cc[nH]c2n1 14984899 166010098 /nfs/dbraw/zinc/01/00/98/166010098.db2.gz LKXJGVGBEDEAAW-UHFFFAOYSA-N 0 0 197.035 2.325 50 0 in-vitro AEAARN Brc1ccc2ccnn2c1 66351364 166010126 /nfs/dbraw/zinc/01/01/26/166010126.db2.gz MJGAKVFFADUFMG-UHFFFAOYSA-N 0 0 197.035 2.097 50 0 in-vitro AEAARN Brc1cccn2nccc12 107365097 166010131 /nfs/dbraw/zinc/01/01/31/166010131.db2.gz CVKNKNVZHOMOHD-UHFFFAOYSA-N 0 0 197.035 2.097 50 0 in-vitro AEAARN Brc1cccc2c1COC2 95635411 166010140 /nfs/dbraw/zinc/01/01/40/166010140.db2.gz SBASERJDRPYLCK-UHFFFAOYSA-N 0 0 199.047 2.479 50 0 in-vitro AEAARN Brc1n[nH]c2ccccc12 4037279 166010290 /nfs/dbraw/zinc/01/02/90/166010290.db2.gz HTKXRTUKPXEALT-UHFFFAOYSA-N 0 0 197.035 2.325 50 0 in-vitro AEAARN Brc1ccnc2[nH]ccc12 8700530 166010313 /nfs/dbraw/zinc/01/03/13/166010313.db2.gz 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/nfs/dbraw/zinc/16/00/57/166160057.db2.gz DHTJDKMQCXOCHW-UHFFFAOYSA-N 0 0 161.204 2.120 50 0 AEAARN C=CC1=NC(C)(C)C[C@H](C)O1 156968 166160740 /nfs/dbraw/zinc/16/07/40/166160740.db2.gz JMQHTHXKRALUHF-ZETCQYMHSA-N 0 0 153.225 2.158 50 0 AEAARN C=CC1=NC(C)(C)C[C@@H](C)O1 156970 166161420 /nfs/dbraw/zinc/16/14/20/166161420.db2.gz JMQHTHXKRALUHF-SSDOTTSWSA-N 0 0 153.225 2.158 50 0 AEAARN C=COC(=O)CCCCC 1665010 166209718 /nfs/dbraw/zinc/20/97/18/166209718.db2.gz LZWYWAIOTBEZFN-UHFFFAOYSA-N 0 0 142.198 2.253 50 0 in-vitro AEAARN C=COC(=O)OCc1ccccc1 22112800 166210693 /nfs/dbraw/zinc/21/06/93/166210693.db2.gz HVSHJHHDLLAIEB-UHFFFAOYSA-N 0 0 178.187 2.483 50 0 in-vitro AEAARN C=COC(=O)/C=C/c1ccccc1 2522778 166210950 /nfs/dbraw/zinc/21/09/50/166210950.db2.gz WGXGKXTZIQFQFO-CMDGGOBGSA-N 0 0 174.199 2.387 50 0 biogenic,in-vitro AEAARN C=CNC(=O)OCc1ccccc1 2598937 166210985 /nfs/dbraw/zinc/21/09/85/166210985.db2.gz YGBQZFPEMRCQRY-UHFFFAOYSA-N 0 0 177.203 2.056 50 0 in-vitro AEAARN C=COC(C)(C)CC 2557063 166211522 /nfs/dbraw/zinc/21/15/22/166211522.db2.gz CYADZXMTKIHVMV-UHFFFAOYSA-N 0 0 114.188 2.335 50 0 AEAARN C=COc1ccccc1 1845718 166211678 /nfs/dbraw/zinc/21/16/78/166211678.db2.gz NHOGGUYTANYCGQ-UHFFFAOYSA-N 0 0 120.151 2.209 50 0 in-vitro AEAARN C=COCCCCOC=C 1676253 166211851 /nfs/dbraw/zinc/21/18/51/166211851.db2.gz MWZJGRDWJVHRDV-UHFFFAOYSA-N 0 0 142.198 2.087 50 0 AEAARN C=COCc1ccc(OC)cc1 36448017 166211910 /nfs/dbraw/zinc/21/19/10/166211910.db2.gz UJQWIHNRTBXDRV-UHFFFAOYSA-N 0 0 164.204 2.355 50 0 AEAARN C=COC1CCCCC1 1701837 166211946 /nfs/dbraw/zinc/21/19/46/166211946.db2.gz VGIYPVFBQRUBDD-UHFFFAOYSA-N 0 0 126.199 2.479 50 0 in-vitro AEAARN C=COCc1ccccc1 37633565 166212149 /nfs/dbraw/zinc/21/21/49/166212149.db2.gz AZDCYKCDXXPQIK-UHFFFAOYSA-N 0 0 134.178 2.347 50 0 in-vitro AEAARN C=CP(=O)(OCC)OCC 1845832 166212190 /nfs/dbraw/zinc/21/21/90/166212190.db2.gz DREPONDJUKIQLX-UHFFFAOYSA-N 0 0 164.141 2.396 50 0 AEAARN C=C[Si](C)(C)C 169743079 166221527 /nfs/dbraw/zinc/22/15/27/166221527.db2.gz GCSJLQSCSDMKTP-UHFFFAOYSA-N 0 0 100.237 2.050 50 0 AEAARN C=C[Si](C=C)(C=C)C=C 170154127 166221835 /nfs/dbraw/zinc/22/18/35/166221835.db2.gz UFHILTCGAOPTOV-UHFFFAOYSA-N 0 0 136.270 2.336 50 0 AEAARN C=C[Si](C)(C)c1ccccc1 170172662 166221929 /nfs/dbraw/zinc/22/19/29/166221929.db2.gz QDEZCOQKJSRQNN-UHFFFAOYSA-N 0 0 162.308 2.327 50 0 AEAARN C=C[Si](C)(C=C)C=C 169746870 166221978 /nfs/dbraw/zinc/22/19/78/166221978.db2.gz PKRKCDBTXBGLKV-UHFFFAOYSA-N 0 0 124.259 2.241 50 0 AEAARN C=C[Si](C)(C)C=C 169834085 166221979 /nfs/dbraw/zinc/22/19/79/166221979.db2.gz QRHCILLLMDEFSD-UHFFFAOYSA-N 0 0 112.248 2.145 50 0 AEAARN C=Cc1ccc(C)cn1 21986941 166222399 /nfs/dbraw/zinc/22/23/99/166222399.db2.gz LCFYCLRCIJDYQD-UHFFFAOYSA-N 0 0 119.167 2.033 50 0 AEAARN C=Cc1ccc(Cl)nc1 36455628 166222524 /nfs/dbraw/zinc/22/25/24/166222524.db2.gz KIPXJMHTIVOLAO-UHFFFAOYSA-N 0 0 139.585 2.378 50 0 AEAARN C=Cc1ccc(C)nc1 2040980 166222615 /nfs/dbraw/zinc/22/26/15/166222615.db2.gz VJOWMORERYNYON-UHFFFAOYSA-N 0 0 119.167 2.033 50 0 AEAARN C=Cc1cccc(Br)n1 82046639 166222742 /nfs/dbraw/zinc/22/27/42/166222742.db2.gz DACJHPBNJLHAGZ-UHFFFAOYSA-N 0 0 184.036 2.487 50 0 in-vitro AEAARN C=Cc1cccc(O)c1 33505645 166222844 /nfs/dbraw/zinc/22/28/44/166222844.db2.gz YNGIFMKMDRDNBQ-UHFFFAOYSA-N 0 0 120.151 2.035 50 0 in-vitro AEAARN C=Cc1ccc(CC(=O)OC)cc1 71773962 166222870 /nfs/dbraw/zinc/22/28/70/166222870.db2.gz KDHZKCPMBLLEQE-UHFFFAOYSA-N 0 0 176.215 2.045 50 0 AEAARN C=Cc1ccc(Cl)cn1 34580633 166223141 /nfs/dbraw/zinc/22/31/41/166223141.db2.gz ZTUBASSWZGSMFJ-UHFFFAOYSA-N 0 0 139.585 2.378 50 0 AEAARN C=Cc1cccc(C=O)c1 2006167 166223147 /nfs/dbraw/zinc/22/31/47/166223147.db2.gz CATOVPRCMWIZLR-UHFFFAOYSA-N 0 0 132.162 2.142 50 0 AEAARN C=Cc1cccc(C)n1 1433314 166223148 /nfs/dbraw/zinc/22/31/48/166223148.db2.gz VMWGBWNAHAUQIO-UHFFFAOYSA-N 0 0 119.167 2.033 50 0 in-vitro AEAARN C=Cc1ccc(O)c(OC)c1 1849800 166223166 /nfs/dbraw/zinc/22/31/66/166223166.db2.gz YOMSJEATGXXYPX-UHFFFAOYSA-N 0 0 150.177 2.044 50 0 endogenous,in-man AEAARN C=Cc1ccc(C)o1 33505893 166223188 /nfs/dbraw/zinc/22/31/88/166223188.db2.gz LTQOQNQWJBSGPF-UHFFFAOYSA-N 0 0 108.140 2.231 50 0 AEAARN C=Cc1ccc(O)cc1 895826 166223220 /nfs/dbraw/zinc/22/32/20/166223220.db2.gz FUGYGGDSWSUORM-UHFFFAOYSA-N 0 0 120.151 2.035 50 0 endogenous,in-man AEAARN C=Cc1cc2nc(OC)ccc2[nH]1 30678245 166223238 /nfs/dbraw/zinc/22/32/38/166223238.db2.gz VPEKMAJHFMHNEA-UHFFFAOYSA-N 0 0 174.203 2.215 50 0 AEAARN C=Cc1ccc(C(=O)OC)cc1 2566124 166223241 /nfs/dbraw/zinc/22/32/41/166223241.db2.gz NUMHUJZXKZKUBN-UHFFFAOYSA-N 0 0 162.188 2.116 50 0 in-vitro AEAARN C=Cc1ccc2c(c1)CC2 71254438 166223252 /nfs/dbraw/zinc/22/32/52/166223252.db2.gz DTGDMPJDZKDHEP-UHFFFAOYSA-N 0 0 130.190 2.428 50 0 AEAARN C=Cc1ccc(OC(C)=O)cc1 389862 166223257 /nfs/dbraw/zinc/22/32/57/166223257.db2.gz JAMNSIXSLVPNLC-UHFFFAOYSA-N 0 0 162.188 2.255 50 0 in-vitro AEAARN C=Cc1ccc2ncncc2c1 141195142 166223266 /nfs/dbraw/zinc/22/32/66/166223266.db2.gz HLAVFRVZXDTVFD-UHFFFAOYSA-N 0 0 156.188 2.273 50 0 in-vitro AEAARN C=Cc1cc(OC)ccc1F 39088501 166223267 /nfs/dbraw/zinc/22/32/67/166223267.db2.gz PLJQGDFZDYGZBW-UHFFFAOYSA-N 0 0 152.168 2.477 50 0 AEAARN C=Cc1ccc(COC(C)=O)cc1 2555294 166223274 /nfs/dbraw/zinc/22/32/74/166223274.db2.gz LEIKPUSDAWATBV-UHFFFAOYSA-N 0 0 176.215 2.393 50 0 AEAARN C=Cc1cccc2c1CCO2 21989388 166223281 /nfs/dbraw/zinc/22/32/81/166223281.db2.gz WLZOPMPOGRQZCJ-UHFFFAOYSA-N 0 0 146.189 2.265 50 0 AEAARN C=Cc1ccc(C=O)cc1 2006168 166223286 /nfs/dbraw/zinc/22/32/86/166223286.db2.gz QBFNGLBSVFKILI-UHFFFAOYSA-N 0 0 132.162 2.142 50 0 AEAARN C=Cc1ccc(OC)cc1 1675020 166223308 /nfs/dbraw/zinc/22/33/08/166223308.db2.gz UAJRSHJHFRVGMG-UHFFFAOYSA-N 0 0 134.178 2.338 50 0 biogenic,in-vitro AEAARN C=Cc1ccc(-c2n[nH]c(C)n2)cc1 65533547 166223414 /nfs/dbraw/zinc/22/34/14/166223414.db2.gz BQEAFSNDLJZBGQ-UHFFFAOYSA-N 0 0 185.230 2.423 50 0 AEAARN C=Cc1ccc(CC)cn1 1586645 166223415 /nfs/dbraw/zinc/22/34/15/166223415.db2.gz YQUDMNIUBTXLSX-UHFFFAOYSA-N 0 0 133.194 2.287 50 0 in-vitro AEAARN C=Cc1ccc(OC)c(OC)c1 388339 166223416 /nfs/dbraw/zinc/22/34/16/166223416.db2.gz NJXYTXADXSRFTJ-UHFFFAOYSA-N 0 0 164.204 2.347 50 0 endogenous,in-man AEAARN C=Cc1ccc(F)c(OC)c1 39088466 166223417 /nfs/dbraw/zinc/22/34/17/166223417.db2.gz DZLOHPHZZUACPX-UHFFFAOYSA-N 0 0 152.168 2.477 50 0 AEAARN C=Cc1cccc(F)c1 1847542 166223422 /nfs/dbraw/zinc/22/34/22/166223422.db2.gz ZJSKEGAHBAHFON-UHFFFAOYSA-N 0 0 122.142 2.469 50 0 in-vitro AEAARN C=Cc1ccc(F)cc1 1847455 166223428 /nfs/dbraw/zinc/22/34/28/166223428.db2.gz JWVTWJNGILGLAT-UHFFFAOYSA-N 0 0 122.142 2.469 50 0 in-vitro AEAARN C=Cc1ccc2c(c1)CCO2 82762060 166223447 /nfs/dbraw/zinc/22/34/47/166223447.db2.gz WCWQHSAUMUIREZ-UHFFFAOYSA-N 0 0 146.189 2.265 50 0 in-vitro AEAARN C=Cc1ccccc1 968269 166223457 /nfs/dbraw/zinc/22/34/57/166223457.db2.gz PPBRXRYQALVLMV-UHFFFAOYSA-N 0 0 104.152 2.330 50 0 endogenous,in-man AEAARN C=Cc1ccc2c(c1C)COC2=O 113484796 166223468 /nfs/dbraw/zinc/22/34/68/166223468.db2.gz PYFRWRLVRDXGPN-UHFFFAOYSA-N 0 0 174.199 2.308 50 0 AEAARN C=Cc1ccc(OC)c(O)c1 14829542 166223476 /nfs/dbraw/zinc/22/34/76/166223476.db2.gz FXEIWOUGVRUQNK-UHFFFAOYSA-N 0 0 150.177 2.044 50 0 AEAARN C=Cc1ncccc1Br 82046637 166224065 /nfs/dbraw/zinc/22/40/65/166224065.db2.gz DOCFMUXZWGZPIM-UHFFFAOYSA-N 0 0 184.036 2.487 50 0 AEAARN C=Cc1cnccc1C 34327568 166224159 /nfs/dbraw/zinc/22/41/59/166224159.db2.gz RPNFBXZFXRYWKN-UHFFFAOYSA-N 0 0 119.167 2.033 50 0 AEAARN C=Cc1cccnc1Br 95628594 166224316 /nfs/dbraw/zinc/22/43/16/166224316.db2.gz VVJSMUIAQFEMAW-UHFFFAOYSA-N 0 0 184.036 2.487 50 0 AEAARN C=Cc1csc(C)n1 35261001 166224321 /nfs/dbraw/zinc/22/43/21/166224321.db2.gz GNKYWCCWNZWGQF-UHFFFAOYSA-N 0 0 125.196 2.095 50 0 AEAARN C=Cc1ccnc2ccc(OC)nc12 90548547 166224342 /nfs/dbraw/zinc/22/43/42/166224342.db2.gz DACDXLNXHJKSJG-UHFFFAOYSA-N 0 0 186.214 2.281 50 0 AEAARN C=Cc1nc(Cl)cc(Cl)n1 85210649 166224407 /nfs/dbraw/zinc/22/44/07/166224407.db2.gz LKNIRYYVUNARMD-UHFFFAOYSA-N 0 0 175.018 2.426 50 0 in-vitro AEAARN C=Cc1nc2ccccc2[nH]1 13284959 166224504 /nfs/dbraw/zinc/22/45/04/166224504.db2.gz YRPYTFXEHXXYQW-UHFFFAOYSA-N 0 0 144.177 2.206 50 0 in-vitro AEAARN C=Cc1nc(-c2ccccc2)no1 62151961 166224580 /nfs/dbraw/zinc/22/45/80/166224580.db2.gz WSTDQQDNFXEASU-UHFFFAOYSA-N 0 0 172.187 2.380 50 0 in-vitro AEAARN C=Cc1ccncc1C 60050512 166224612 /nfs/dbraw/zinc/22/46/12/166224612.db2.gz OHFQAZVYTLCHMK-UHFFFAOYSA-N 0 0 119.167 2.033 50 0 AEAARN C=Cc1ccnc(Br)c1 82046640 166224728 /nfs/dbraw/zinc/22/47/28/166224728.db2.gz OHAOVNXYYOWZJK-UHFFFAOYSA-N 0 0 184.036 2.487 50 0 AEAARN C=Cc1cccnc1C 72230796 166224746 /nfs/dbraw/zinc/22/47/46/166224746.db2.gz ZXWNFKKVGPYFRR-UHFFFAOYSA-N 0 0 119.167 2.033 50 0 AEAARN C=Cc1cncc(C)c1 1435983 166224747 /nfs/dbraw/zinc/22/47/47/166224747.db2.gz WIAMCQRXSYEGRS-UHFFFAOYSA-N 0 0 119.167 2.033 50 0 in-vitro AEAARN C=Cc1cncc(Br)c1 66054784 166224862 /nfs/dbraw/zinc/22/48/62/166224862.db2.gz ZPDPNVDWYSQHOT-UHFFFAOYSA-N 0 0 184.036 2.487 50 0 AEAARN C=Cc1ccsc1 14983700 166224889 /nfs/dbraw/zinc/22/48/89/166224889.db2.gz BOJMHHBWYPDQQH-UHFFFAOYSA-N 0 0 110.181 2.391 50 0 in-vitro AEAARN C=Cc1cccs1 32150628 166224922 /nfs/dbraw/zinc/22/49/22/166224922.db2.gz ORNUPNRNNSVZTC-UHFFFAOYSA-N 0 0 110.181 2.391 50 0 endogenous,in-man AEAARN C=Cn1cnc2ccccc21 47335 166226312 /nfs/dbraw/zinc/22/63/12/166226312.db2.gz KBICSUODQLDGFE-UHFFFAOYSA-N 0 0 144.177 2.137 50 0 AEAARN CC(=O)C1(c2ccc(F)cc2)CC1 11885485 166235381 /nfs/dbraw/zinc/23/53/81/166235381.db2.gz BRFHOENHAYWVCD-UHFFFAOYSA-N 0 0 178.206 2.446 50 0 AEAARN CC(=O)C(F)(F)[C@H](F)C(F)(F)F 2530869 166235479 /nfs/dbraw/zinc/23/54/79/166235479.db2.gz XHYIGFFINCTUHK-VKHMYHEASA-N 0 0 194.074 2.111 50 0 AEAARN CC(=O)C(Cc1ccccc1)C(C)=O 1667494 166235575 /nfs/dbraw/zinc/23/55/75/166235575.db2.gz WAJQTBOWJRUOOO-UHFFFAOYSA-N 0 0 190.242 2.023 50 0 in-vitro AEAARN CC(=O)C(F)(F)c1ccccc1 38251241 166235646 /nfs/dbraw/zinc/23/56/46/166235646.db2.gz RUSAERAHUFWKED-UHFFFAOYSA-N 0 0 170.158 2.367 50 0 in-vitro AEAARN CC(=O)C1CCCCC1 1733927 166236790 /nfs/dbraw/zinc/23/67/90/166236790.db2.gz RIFKADJTWUGDOV-UHFFFAOYSA-N 0 0 126.199 2.156 50 0 in-vitro AEAARN CC(=O)C1C(C)(C)C1(C)C 39115791 166236891 /nfs/dbraw/zinc/23/68/91/166236891.db2.gz FDQDDHZRPQVKAZ-UHFFFAOYSA-N 0 0 140.226 2.258 50 0 in-vitro AEAARN CC(=O)C1CCC(F)(F)CC1 34283336 166236896 /nfs/dbraw/zinc/23/68/96/166236896.db2.gz GVQZGQHEAPUDEL-UHFFFAOYSA-N 0 0 162.179 2.401 50 0 AEAARN CC(O)=CC(=O)SC(C)(C)C 4521975 166238240 /nfs/dbraw/zinc/23/82/40/166238240.db2.gz FXOMETKMHQLOHH-UHFFFAOYSA-N 0 0 174.265 2.024 50 0 AEAARN CC(=O)CC/C=C/CCC(C)=O 34273446 166239150 /nfs/dbraw/zinc/23/91/50/166239150.db2.gz DKZLZTWKWHDCAM-ONEGZZNKSA-N 0 0 168.236 2.281 50 0 in-vitro AEAARN CC(=O)CC(=S)Nc1ccccc1 5283392 166239550 /nfs/dbraw/zinc/23/95/50/166239550.db2.gz VUSNAHINYXHHFZ-UHFFFAOYSA-N 0 0 193.271 2.405 50 0 AEAARN CC(O)=CC(=O)C1CCCCC1 26545014 166239833 /nfs/dbraw/zinc/23/98/33/166239833.db2.gz GUHGBXKQVBLQGP-UHFFFAOYSA-N 0 0 168.236 2.115 50 0 AEAARN CC(=O)CC(C)(C)C 1587723 166240337 /nfs/dbraw/zinc/24/03/37/166240337.db2.gz AZASWMGVGQEVCS-UHFFFAOYSA-N 0 0 114.188 2.012 50 0 in-vitro AEAARN CC(=O)CC1CCCC1 1690187 166240653 /nfs/dbraw/zinc/24/06/53/166240653.db2.gz YYJCNNFQNIAISZ-UHFFFAOYSA-N 0 0 126.199 2.156 50 0 in-vitro AEAARN CC(=O)CCOCc1ccccc1 1666484 166241160 /nfs/dbraw/zinc/24/11/60/166241160.db2.gz BTOZGSIVAZGXCH-UHFFFAOYSA-N 0 0 178.231 2.182 50 0 AEAARN CC(=O)CCOc1ccccc1 20440009 166241913 /nfs/dbraw/zinc/24/19/13/166241913.db2.gz ALFPDALHWCBVGH-UHFFFAOYSA-N 0 0 164.204 2.045 50 0 AEAARN CC(=O)CC[C@H]1CC(=O)C(C)(C)C1 45071702 166242110 /nfs/dbraw/zinc/24/21/10/166242110.db2.gz MIZDTROYNOZUSL-VIFPVBQESA-N 0 0 182.263 2.361 50 0 AEAARN CC(=O)CC[C@@H]1CC(=O)C(C)(C)C1 45071700 166242207 /nfs/dbraw/zinc/24/22/07/166242207.db2.gz MIZDTROYNOZUSL-SECBINFHSA-N 0 0 182.263 2.361 50 0 AEAARN 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/nfs/dbraw/zinc/32/19/57/166321957.db2.gz SGXKUEXZFMNYRE-UHFFFAOYSA-N 0 0 186.214 2.075 50 0 in-vitro AEAARN CC(=O)c1cc2c(s1)CCC2 79068535 166321960 /nfs/dbraw/zinc/32/19/60/166321960.db2.gz KWQNFODLDNTOFS-UHFFFAOYSA-N 0 0 166.245 2.439 50 0 in-vitro AEAARN CC(=O)c1ccc(C(C)=O)cc1 2026195 166322013 /nfs/dbraw/zinc/32/20/13/166322013.db2.gz SKBBQSLSGRSQAJ-UHFFFAOYSA-N 0 0 162.188 2.092 50 0 in-vitro AEAARN CC(=O)c1ccc(C)c(C)c1O 39224660 166322019 /nfs/dbraw/zinc/32/20/19/166322019.db2.gz GJDBXQYWESNHSU-UHFFFAOYSA-N 0 0 164.204 2.212 50 0 AEAARN CC(=O)c1ccc(C)cc1 1699969 166322073 /nfs/dbraw/zinc/32/20/73/166322073.db2.gz GNKZMNRKLCTJAY-UHFFFAOYSA-N 0 0 134.178 2.198 50 0 endogenous,in-man AEAARN CC(=O)c1ccc(C)cc1F 2243234 166322183 /nfs/dbraw/zinc/32/21/83/166322183.db2.gz IBABHBXTLZNGAV-UHFFFAOYSA-N 0 0 152.168 2.337 50 0 in-vitro AEAARN CC(=O)c1cc2cnccc2nc1C 154203 166322253 /nfs/dbraw/zinc/32/22/53/166322253.db2.gz IKNXDFVOTFRCCA-UHFFFAOYSA-N 0 0 186.214 2.141 50 0 in-vitro AEAARN 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0 AEAARN CC(=O)c1cc2ccccc2cn1 39069496 166322775 /nfs/dbraw/zinc/32/27/75/166322775.db2.gz NLMXNLJJYMMQIF-UHFFFAOYSA-N 0 0 171.199 2.437 50 0 in-vitro AEAARN CC(=O)c1ccc(C)c(F)c1 2382055 166322895 /nfs/dbraw/zinc/32/28/95/166322895.db2.gz XAMNMGLEJNLUIH-UHFFFAOYSA-N 0 0 152.168 2.337 50 0 in-vitro AEAARN CC(=O)c1ccc(-c2cccnc2)nc1 40448155 166322949 /nfs/dbraw/zinc/32/29/49/166322949.db2.gz ZZNWAIHWRAHJQJ-UHFFFAOYSA-N 0 0 198.225 2.346 50 0 AEAARN CC(=O)c1ccc(C(F)F)nc1 95763675 166322986 /nfs/dbraw/zinc/32/29/86/166322986.db2.gz FENQJFWRNGFVHD-UHFFFAOYSA-N 0 0 171.146 2.222 50 0 AEAARN CC(=O)c1ccc(-c2ccncc2)nc1 40448156 166323027 /nfs/dbraw/zinc/32/30/27/166323027.db2.gz HINBUIUMBFOZML-UHFFFAOYSA-N 0 0 198.225 2.346 50 0 AEAARN CC(=O)c1ccc(C(F)(F)F)nc1 36533714 166323144 /nfs/dbraw/zinc/32/31/44/166323144.db2.gz NAUKVLRFGMDIAN-UHFFFAOYSA-N 0 0 189.136 2.303 50 0 in-vitro AEAARN CC(=O)c1ccc(F)c(F)c1F 4290137 166323620 /nfs/dbraw/zinc/32/36/20/166323620.db2.gz VCXSJKJNPCPBOM-UHFFFAOYSA-N 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/nfs/dbraw/zinc/32/66/67/166326667.db2.gz KHIQJRVZQJFYKD-UHFFFAOYSA-N 0 0 177.228 2.499 50 0 in-vitro AEAARN CC(=O)c1cccc2[nH]ccc12 39368578 166326768 /nfs/dbraw/zinc/32/67/68/166326768.db2.gz RUBNGGWBJUGNNA-UHFFFAOYSA-N 0 0 159.188 2.371 50 0 in-vitro AEAARN CC(=O)c1cccc(N2CCCC2)c1 19090567 166326861 /nfs/dbraw/zinc/32/68/61/166326861.db2.gz HYIQISKEYZTGOA-UHFFFAOYSA-N 0 0 189.258 2.489 50 0 AEAARN CC(=O)c1cccc(Cl)c1O 157823 166327095 /nfs/dbraw/zinc/32/70/95/166327095.db2.gz GBWVDQBTXFIIJF-UHFFFAOYSA-N 0 0 170.595 2.248 50 0 in-vitro AEAARN CC(=O)c1ccc2nc(N)sc2c1 15953408 166327111 /nfs/dbraw/zinc/32/71/11/166327111.db2.gz OKAQYTQTHTXQQH-UHFFFAOYSA-N 0 0 192.243 2.081 50 0 in-vitro AEAARN CC(=O)c1cccc(C)c1F 59873268 166327116 /nfs/dbraw/zinc/32/71/16/166327116.db2.gz RVKFUFWKGZPWBR-UHFFFAOYSA-N 0 0 152.168 2.337 50 0 in-vitro AEAARN CC(=O)c1ccc2c(c1)nc(C)n2C 31893525 166327126 /nfs/dbraw/zinc/32/71/26/166327126.db2.gz FQELCUQXPNYOQS-UHFFFAOYSA-N 0 0 188.230 2.084 50 0 in-vitro AEAARN CC(=O)c1cccc(Cl)c1N 40441623 166327150 /nfs/dbraw/zinc/32/71/50/166327150.db2.gz RVYRSQRMEZKASP-UHFFFAOYSA-N 0 0 169.611 2.125 50 0 in-vitro AEAARN CC(=O)c1ccc2ncccc2c1 13283419 166327189 /nfs/dbraw/zinc/32/71/89/166327189.db2.gz GBYIZWZRYFGYDE-UHFFFAOYSA-N 0 0 171.199 2.437 50 0 in-vitro AEAARN CC(=O)c1cccc2c1NCCC2 4343404 166327197 /nfs/dbraw/zinc/32/71/97/166327197.db2.gz JFEUTBAHESADDB-UHFFFAOYSA-N 0 0 175.231 2.247 50 0 AEAARN CC(=O)c1cccc(C(C)=O)c1 2029853 166327220 /nfs/dbraw/zinc/32/72/20/166327220.db2.gz VCHOFVSNWYPAEF-UHFFFAOYSA-N 0 0 162.188 2.092 50 0 in-vitro AEAARN CC(=O)c1ccc2ncc(O)cc2c1 261506821 166327228 /nfs/dbraw/zinc/32/72/28/166327228.db2.gz BHHCUXYLECTEIN-UHFFFAOYSA-N 0 0 187.198 2.143 50 0 AEAARN CC(=O)c1cccc2ccn(C)c12 82868010 166327296 /nfs/dbraw/zinc/32/72/96/166327296.db2.gz XMJJWHPXKCRESE-UHFFFAOYSA-N 0 0 173.215 2.381 50 0 AEAARN CC(=O)c1cccc2c1ccn2C 34421516 166327340 /nfs/dbraw/zinc/32/73/40/166327340.db2.gz ASUMTUNMRMQBAM-UHFFFAOYSA-N 0 0 173.215 2.381 50 0 AEAARN CC(=O)c1cccc(F)c1C 39069839 166327408 /nfs/dbraw/zinc/32/74/08/166327408.db2.gz XVVKIGRXVZJHKA-UHFFFAOYSA-N 0 0 152.168 2.337 50 0 AEAARN CC(=O)c1cccc2c1CCC2 22005047 166327513 /nfs/dbraw/zinc/32/75/13/166327513.db2.gz FPHUGFGBPNVMQR-UHFFFAOYSA-N 0 0 160.216 2.378 50 0 in-vitro AEAARN CC(=O)c1cccc2cnccc12 32501167 166327563 /nfs/dbraw/zinc/32/75/63/166327563.db2.gz NPBRCLXBIDDEHK-UHFFFAOYSA-N 0 0 171.199 2.437 50 0 AEAARN CC(=O)c1ccc2c(c1)OCCCO2 4200308 166327568 /nfs/dbraw/zinc/32/75/68/166327568.db2.gz VGRSZNPWUZDPCH-UHFFFAOYSA-N 0 0 192.214 2.051 50 0 biogenic,in-vitro AEAARN CC(=O)c1cccc(C)c1 1678782 166327694 /nfs/dbraw/zinc/32/76/94/166327694.db2.gz FSPSELPMWGWDRY-UHFFFAOYSA-N 0 0 134.178 2.198 50 0 in-man AEAARN CC(=O)c1cccc2cccnc12 22016763 166327699 /nfs/dbraw/zinc/32/76/99/166327699.db2.gz SHVCKCOMBWIPBE-UHFFFAOYSA-N 0 0 171.199 2.437 50 0 AEAARN CC(=O)c1ccc2ccn(C)c2c1 82399727 166327726 /nfs/dbraw/zinc/32/77/26/166327726.db2.gz HEZZNSAKRDTNLX-UHFFFAOYSA-N 0 0 173.215 2.381 50 0 AEAARN CC(=O)c1cccc(OC(F)F)c1 2560124 166327734 /nfs/dbraw/zinc/32/77/34/166327734.db2.gz RLBDNZCDRGGGEE-UHFFFAOYSA-N 0 0 186.157 2.491 50 0 in-vitro AEAARN CC(=O)c1ccc2cccnc2c1 26441100 166327760 /nfs/dbraw/zinc/32/77/60/166327760.db2.gz GYJFYBIYSURMOA-UHFFFAOYSA-N 0 0 171.199 2.437 50 0 AEAARN CC(=O)c1ccc2c(c1O)CCCC2 71625079 166327890 /nfs/dbraw/zinc/32/78/90/166327890.db2.gz NZAVQJCDRYONGJ-UHFFFAOYSA-N 0 0 190.242 2.474 50 0 AEAARN CC(=O)c1ccc2cc[nH]c2c1 20297212 166328154 /nfs/dbraw/zinc/32/81/54/166328154.db2.gz MVLKLQSCKJWWLP-UHFFFAOYSA-N 0 0 159.188 2.371 50 0 in-vitro AEAARN CC(=O)c1cccc2cc[nH]c12 34152125 166328213 /nfs/dbraw/zinc/32/82/13/166328213.db2.gz BJFCCDMOVSQLQF-UHFFFAOYSA-N 0 0 159.188 2.371 50 0 in-vitro AEAARN CC(=O)c1cccc(C(F)(F)F)n1 95642121 166328221 /nfs/dbraw/zinc/32/82/21/166328221.db2.gz ROKPMZALLPKDMB-UHFFFAOYSA-N 0 0 189.136 2.303 50 0 AEAARN CC(=O)c1ccc2c(c1)NCCC2 61997470 166328310 /nfs/dbraw/zinc/32/83/10/166328310.db2.gz 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/nfs/dbraw/zinc/32/86/54/166328654.db2.gz JMCKWJWFUUFXDL-UHFFFAOYSA-N 0 0 171.199 2.437 50 0 in-vitro AEAARN CC(=O)c1ccc2ccccc2n1 1557670 166328724 /nfs/dbraw/zinc/32/87/24/166328724.db2.gz UCCQXCFFHYCLEC-UHFFFAOYSA-N 0 0 171.199 2.437 50 0 in-vitro AEAARN CC(=O)c1cccc2ncccc12 26441096 166328732 /nfs/dbraw/zinc/32/87/32/166328732.db2.gz YSGOYTDRBSUDIA-UHFFFAOYSA-N 0 0 171.199 2.437 50 0 AEAARN CC(=O)c1cccc(C(C)(C)O)c1 98090128 166328781 /nfs/dbraw/zinc/32/87/81/166328781.db2.gz MNEFLNSJCTVLTJ-UHFFFAOYSA-N 0 0 178.231 2.117 50 0 AEAARN CC(=O)c1cccc2nc(C)oc12 12336424 166328787 /nfs/dbraw/zinc/32/87/87/166328787.db2.gz QHKORIZTRRKXFC-UHFFFAOYSA-N 0 0 175.187 2.339 50 0 in-vitro AEAARN CC(=O)c1cccc(F)c1 164731 166328797 /nfs/dbraw/zinc/32/87/97/166328797.db2.gz HCEKGPAHZCYRBZ-UHFFFAOYSA-N 0 0 138.141 2.028 50 0 in-vitro AEAARN CC(=O)c1cn(C)c2ccccc12 1400602 166329305 /nfs/dbraw/zinc/32/93/05/166329305.db2.gz HYLFRICFKVJJOZ-UHFFFAOYSA-N 0 0 173.215 2.381 50 0 in-vitro AEAARN 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0 in-vitro AEAARN CC(=O)c1cnc(Cl)c(C)c1 95763798 166330290 /nfs/dbraw/zinc/33/02/90/166330290.db2.gz TWEZOYOBQZZFBF-UHFFFAOYSA-N 0 0 169.611 2.246 50 0 AEAARN CC(=O)c1ccnc(Cl)c1F 95763775 166330370 /nfs/dbraw/zinc/33/03/70/166330370.db2.gz DGROSOJEGOSVBG-UHFFFAOYSA-N 0 0 173.574 2.077 50 0 in-vitro AEAARN CC(=O)c1ccccc1C(C)=O 1845784 166330403 /nfs/dbraw/zinc/33/04/03/166330403.db2.gz LVQFKRXRTXCQCZ-UHFFFAOYSA-N 0 0 162.188 2.092 50 0 in-vitro AEAARN CC(=O)c1ccccc1OC(F)F 2560123 166330687 /nfs/dbraw/zinc/33/06/87/166330687.db2.gz GSIJRMUIVJNUGP-UHFFFAOYSA-N 0 0 186.157 2.491 50 0 AEAARN CC(=O)c1cnc(C2CC2)s1 54159106 166330817 /nfs/dbraw/zinc/33/08/17/166330817.db2.gz SBBIVEIUMGKIQH-UHFFFAOYSA-N 0 0 167.233 2.223 50 0 in-vitro AEAARN CC(=O)c1ccccc1-n1cccn1 19871193 166331009 /nfs/dbraw/zinc/33/10/09/166331009.db2.gz KSXDQTOYVBJSRV-UHFFFAOYSA-N 0 0 186.214 2.075 50 0 in-vitro AEAARN CC(=O)c1cnc(-c2ccccc2)nc1 20096651 166331092 /nfs/dbraw/zinc/33/10/92/166331092.db2.gz 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/nfs/dbraw/zinc/33/25/02/166332502.db2.gz UXHKMSRSRUECNA-UHFFFAOYSA-N 0 0 180.251 2.149 50 0 AEAARN CC(=O)c1cncc(C2CC2)c1 91356119 166332589 /nfs/dbraw/zinc/33/25/89/166332589.db2.gz LQOWFPZJEOHITB-UHFFFAOYSA-N 0 0 161.204 2.162 50 0 AEAARN CC(=O)c1cnn(C2CCCC2)c1 54716062 166332637 /nfs/dbraw/zinc/33/26/37/166332637.db2.gz RCUISZZKUWQPJX-UHFFFAOYSA-N 0 0 178.235 2.201 50 0 in-vitro AEAARN CC(=O)c1nc2cc(C)c(C)cc2[nH]1 19912761 166332742 /nfs/dbraw/zinc/33/27/42/166332742.db2.gz SARHWEGXARRGDZ-UHFFFAOYSA-N 0 0 188.230 2.382 50 0 in-vitro AEAARN CC(=O)c1nc(C(F)(F)F)cs1 71026797 166333166 /nfs/dbraw/zinc/33/31/66/166333166.db2.gz VGGMVWKKEMAJJF-UHFFFAOYSA-N 0 0 195.165 2.365 50 0 in-vitro AEAARN CC(=O)c1csc(C)c1 82761256 166333198 /nfs/dbraw/zinc/33/31/98/166333198.db2.gz KGTCXUVNIBOXQA-UHFFFAOYSA-N 0 0 140.207 2.259 50 0 in-vitro AEAARN CC(=O)c1cnc2ccsc2c1 39330686 166333317 /nfs/dbraw/zinc/33/33/17/166333317.db2.gz XDOMVPLWPJTUMI-UHFFFAOYSA-N 0 0 177.228 2.499 50 0 in-vitro AEAARN CC(=O)c1coc(C(C)C)n1 83268348 166333482 /nfs/dbraw/zinc/33/34/82/166333482.db2.gz SPOYKZNCQDQAPP-UHFFFAOYSA-N 0 0 153.181 2.001 50 0 in-vitro AEAARN CC(=O)c1nc2cc(C)ccn2c1C 6413632 166333506 /nfs/dbraw/zinc/33/35/06/166333506.db2.gz CGQJIXZWNKBOCE-UHFFFAOYSA-N 0 0 188.230 2.154 50 0 AEAARN CC(=O)c1csc(C(C)C)n1 70848347 166333561 /nfs/dbraw/zinc/33/35/61/166333561.db2.gz FLSBSCXHPKJRAN-UHFFFAOYSA-N 0 0 169.249 2.469 50 0 in-vitro AEAARN CC(=O)c1nc2cc(Cl)ccc2[nH]1 14987642 166333586 /nfs/dbraw/zinc/33/35/86/166333586.db2.gz WKFDOUULOOHNCG-UHFFFAOYSA-N 0 0 194.621 2.419 50 0 in-vitro AEAARN CC(=O)c1cnn(-c2ccccc2)c1 340729 166333612 /nfs/dbraw/zinc/33/36/12/166333612.db2.gz ZZLLGMSBHKIMHK-UHFFFAOYSA-N 0 0 186.214 2.075 50 0 in-vitro AEAARN CC(=O)c1nc2cc(C)ccc2[nH]1 11735070 166333665 /nfs/dbraw/zinc/33/36/65/166333665.db2.gz FPPPVFGCSIOVCX-UHFFFAOYSA-N 0 0 174.203 2.074 50 0 in-vitro AEAARN CC(=O)c1nc(Cl)ccc1F 95763700 166333693 /nfs/dbraw/zinc/33/36/93/166333693.db2.gz 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CC(C)(C)n1cc[nH]c1=S 34964201 166392905 /nfs/dbraw/zinc/39/29/05/166392905.db2.gz FRRVIFJVQIOERE-UHFFFAOYSA-N 0 0 156.254 2.301 50 0 in-vitro AEAARN CC(C)(C)n1cnc2cc(N)ccc21 348221 166393030 /nfs/dbraw/zinc/39/30/30/166393030.db2.gz PADDCGAGTTURJK-UHFFFAOYSA-N 0 0 189.262 2.374 50 0 AEAARN CC(C)(CCO)c1ccccc1O 32172390 166394018 /nfs/dbraw/zinc/39/40/18/166394018.db2.gz XMDVECKSQNQCFK-UHFFFAOYSA-N 0 0 180.247 2.052 50 0 in-vitro AEAARN CC(C)(CCO)c1ccccc1 1656068 166394646 /nfs/dbraw/zinc/39/46/46/166394646.db2.gz RGQOAXMSQIXWEV-UHFFFAOYSA-N 0 0 164.248 2.347 50 0 in-vitro AEAARN CC(C)(CO)C1CCCC1 84326227 166396593 /nfs/dbraw/zinc/39/65/93/166396593.db2.gz LETNLMHXIATUHI-UHFFFAOYSA-N 0 0 142.242 2.195 50 0 in-vitro AEAARN CC(C)(CO)COCc1ccccc1 2559872 166397335 /nfs/dbraw/zinc/39/73/35/166397335.db2.gz SGGGHAPHBMPBBV-UHFFFAOYSA-N 0 0 194.274 2.222 50 0 in-vitro AEAARN CC(C)(CO)Cc1ccccc1 2167044 166397500 /nfs/dbraw/zinc/39/75/00/166397500.db2.gz VNGAHMPMLRTSLF-UHFFFAOYSA-N 0 0 164.248 2.248 50 0 AEAARN CC(C)(CO)COc1ccccc1 41201299 166397611 /nfs/dbraw/zinc/39/76/11/166397611.db2.gz IPJWLTAUNUZLOE-UHFFFAOYSA-N 0 0 180.247 2.084 50 0 in-vitro AEAARN CC(C)(CO)CNc1ccccc1 82711364 166397845 /nfs/dbraw/zinc/39/78/45/166397845.db2.gz WRFXVUPTTUCBJF-UHFFFAOYSA-N 0 0 179.263 2.117 50 0 AEAARN CC(C)(Cl)Cl 2037955 166398318 /nfs/dbraw/zinc/39/83/18/166398318.db2.gz ZEOVXNVKXIPWMS-UHFFFAOYSA-N 0 0 112.987 2.200 50 0 AEAARN CC(C)(CO)c1cccs1 58517733 166398677 /nfs/dbraw/zinc/39/86/77/166398677.db2.gz IRJPDCQBUPZLAX-UHFFFAOYSA-N 0 0 156.250 2.018 50 0 AEAARN CC(C)(CO)c1ccccc1F 32006498 166399839 /nfs/dbraw/zinc/39/98/39/166399839.db2.gz XFATWAPCUFYQPM-UHFFFAOYSA-N 0 0 168.211 2.096 50 0 AEAARN CC(C)(CO)c1ccc(F)cc1 32006501 166399842 /nfs/dbraw/zinc/39/98/42/166399842.db2.gz UEFRKBRDXHUWMJ-UHFFFAOYSA-N 0 0 168.211 2.096 50 0 AEAARN CC(C)(O)Cc1ccccc1 1680788 166410806 /nfs/dbraw/zinc/41/08/06/166410806.db2.gz RIWRBSMFKVOJMN-UHFFFAOYSA-N 0 0 150.221 2.000 50 0 endogenous,in-man AEAARN CC(C)(O)c1ccccc1F 37379540 166412983 /nfs/dbraw/zinc/41/29/83/166412983.db2.gz JNAFCVRVHMQOCR-UHFFFAOYSA-N 0 0 154.184 2.053 50 0 in-vitro AEAARN CC(C)=CCC[C@H](C)CC(N)=O 2172899 166416821 /nfs/dbraw/zinc/41/68/21/166416821.db2.gz PUGXASHPRMOMNU-VIFPVBQESA-N 0 0 169.268 2.244 50 0 AEAARN CC(C)=C[C@H]1[C@H](C(=O)N(C)C)C1(C)C 478228 166420356 /nfs/dbraw/zinc/42/03/56/166420356.db2.gz UFASWCQBRHQPBJ-VHSXEESVSA-N 0 0 195.306 2.313 50 0 AEAARN CC(C)=CCl 2036753 166420814 /nfs/dbraw/zinc/42/08/14/166420814.db2.gz KWISWUFGPUHDRY-UHFFFAOYSA-N 0 0 90.553 2.149 50 0 in-vitro AEAARN CC(C)=C[C@@H]1C[C@@H]2C[C@@H]2C1=O 45069550 166421687 /nfs/dbraw/zinc/42/16/87/166421687.db2.gz BQQHXKCKJZJHLC-HLTSFMKQSA-N 0 0 150.221 2.178 50 0 AEAARN CC(C)C(=O)N1[C@H](C)CCC[C@H]1C 5528066 166423001 /nfs/dbraw/zinc/42/30/01/166423001.db2.gz FHNBPJXOTXWUMB-NXEZZACHSA-N 0 0 183.295 2.432 50 0 AEAARN CC(C)C(=O)NC1CCCCC1 1566615 166423548 /nfs/dbraw/zinc/42/35/48/166423548.db2.gz NPFIXJIFUHTLRP-UHFFFAOYSA-N 0 0 169.268 2.091 50 0 AEAARN CC(C)C(=O)N1C[C@@H](C)C[C@H](C)C1 302182 166424875 /nfs/dbraw/zinc/42/48/75/166424875.db2.gz UGPMWMKPQONUHI-UWVGGRQHSA-N 0 0 183.295 2.147 50 0 AEAARN CC(C)C(=O)N[C@@H](C)c1ccco1 48343765 166425805 /nfs/dbraw/zinc/42/58/05/166425805.db2.gz RIJRPNKFAKJTFA-QMMMGPOBSA-N 0 0 181.235 2.113 50 0 AEAARN CC(C)C(=O)NCc1ccc(F)cc1 405589 166425851 /nfs/dbraw/zinc/42/58/51/166425851.db2.gz ITQGEUYPAHNDGV-UHFFFAOYSA-N 0 0 195.237 2.098 50 0 AEAARN CC(C)C(=O)Nc1ccccc1 399788 166425859 /nfs/dbraw/zinc/42/58/59/166425859.db2.gz WDRCPKDLZOQCFU-UHFFFAOYSA-N 0 0 163.220 2.281 50 0 AEAARN CC(C)C(=O)Nc1ccccc1F 1016945 166425909 /nfs/dbraw/zinc/42/59/09/166425909.db2.gz DMVWYUKDPIAKIG-UHFFFAOYSA-N 0 0 181.210 2.420 50 0 AEAARN CC(C)C(=O)Nc1ccc(F)cc1 361838 166426694 /nfs/dbraw/zinc/42/66/94/166426694.db2.gz XYITWGGFWSDVMU-UHFFFAOYSA-N 0 0 181.210 2.420 50 0 AEAARN CC(C)C(=O)c1cccc(N)c1 32006175 166427842 /nfs/dbraw/zinc/42/78/42/166427842.db2.gz IBEDIGCCWXTGEH-UHFFFAOYSA-N 0 0 163.220 2.108 50 0 AEAARN CC(C)C(=O)c1ccc2c(c1)CCO2 36155002 166427945 /nfs/dbraw/zinc/42/79/45/166427945.db2.gz OTXKCJBBWKDATG-UHFFFAOYSA-N 0 0 190.242 2.460 50 0 in-vitro AEAARN CC(C)C(=O)c1ccc(F)cn1 86704373 166428166 /nfs/dbraw/zinc/42/81/66/166428166.db2.gz NVVRXRQWTDFBDX-UHFFFAOYSA-N 0 0 167.183 2.059 50 0 in-vitro AEAARN CC(C)C(=O)c1ccccc1N 1716468 166428825 /nfs/dbraw/zinc/42/88/25/166428825.db2.gz ZBORFQJDYSRFBH-UHFFFAOYSA-N 0 0 163.220 2.108 50 0 in-vitro AEAARN CC(C)C1CCC(O)CC1 1640788 166431749 /nfs/dbraw/zinc/43/17/49/166431749.db2.gz DKKRDMLKVSKFMJ-UHFFFAOYSA-N 0 0 142.242 2.194 50 0 AEAARN CC(C)CC(=O)Nc1ccccc1N 8703390 166433314 /nfs/dbraw/zinc/43/33/14/166433314.db2.gz PQMGTKUOCXKMLN-UHFFFAOYSA-N 0 0 192.262 2.253 50 0 in-vitro AEAARN CC(C)CC(=O)Nc1cccc(N)c1 8703404 166433504 /nfs/dbraw/zinc/43/35/04/166433504.db2.gz OWULSOIKCMJQRO-UHFFFAOYSA-N 0 0 192.262 2.253 50 0 AEAARN CC(C)CCC(=O)NCc1ccco1 58380760 166435774 /nfs/dbraw/zinc/43/57/74/166435774.db2.gz UIEMGDWFNCNLIK-UHFFFAOYSA-N 0 0 195.262 2.332 50 0 AEAARN CC(C)CC1(O)CCCC1 37376052 166436593 /nfs/dbraw/zinc/43/65/93/166436593.db2.gz LBWDLFMCZAIJTC-UHFFFAOYSA-N 0 0 142.242 2.338 50 0 in-vitro AEAARN CC(C)CCC(=O)NC1CCCC1 40160892 166436636 /nfs/dbraw/zinc/43/66/36/166436636.db2.gz XAYCSRJLBJTNPL-UHFFFAOYSA-N 0 0 183.295 2.481 50 0 AEAARN CC(C)CCC(=O)c1ncco1 43210540 166436674 /nfs/dbraw/zinc/43/66/74/166436674.db2.gz NLBWULJUGUYPFQ-UHFFFAOYSA-N 0 0 167.208 2.294 50 0 AEAARN CC(C)CC(=O)c1cccnc1 19091663 166436998 /nfs/dbraw/zinc/43/69/98/166436998.db2.gz UYDDFOUEMHGSEZ-UHFFFAOYSA-N 0 0 163.220 2.310 50 0 in-vitro AEAARN CC(C)CCC[C@H](C)NC(N)=S 2641167 166440741 /nfs/dbraw/zinc/44/07/41/166440741.db2.gz AUEXUZQBMAFOBJ-QMMMGPOBSA-N 0 0 188.340 2.034 50 0 in-vitro AEAARN CC(C)CCC[C@H](C)CO 2045088 166441700 /nfs/dbraw/zinc/44/17/00/166441700.db2.gz RCYIBFNZRWQGNB-VIFPVBQESA-N 0 0 144.258 2.441 50 0 in-vitro AEAARN CC(C)CCOC(=O)C(C)C 2515951 166448302 /nfs/dbraw/zinc/44/83/02/166448302.db2.gz VFTGLSWXJMRZNB-UHFFFAOYSA-N 0 0 158.241 2.232 50 0 endogenous,in-man AEAARN CC(C)CNC(=O)/C=C/c1ccco1 574608 166467290 /nfs/dbraw/zinc/46/72/90/166467290.db2.gz YLJLZENBJZOJPQ-AATRIKPKSA-N 0 0 193.246 2.065 50 0 AEAARN CC(C)CNC(=O)c1ccsc1 32731214 166468823 /nfs/dbraw/zinc/46/88/23/166468823.db2.gz OSKDUFXIMNAJHQ-UHFFFAOYSA-N 0 0 183.276 2.134 50 0 AEAARN CC(C)CNC(=O)c1ccc(F)cc1 29756 166469331 /nfs/dbraw/zinc/46/93/31/166469331.db2.gz OTOMFRBOOFORRZ-UHFFFAOYSA-N 0 0 195.237 2.212 50 0 AEAARN CC(C)COC(=O)c1ccccc1N 2036798 166475902 /nfs/dbraw/zinc/47/59/02/166475902.db2.gz ILCLJQFCMRCPNM-UHFFFAOYSA-N 0 0 193.246 2.082 50 0 endogenous,in-man AEAARN CC(C)COC(=O)c1ccccc1O 393723 166476467 /nfs/dbraw/zinc/47/64/67/166476467.db2.gz PTXDBYSCVQQBNF-UHFFFAOYSA-N 0 0 194.230 2.205 50 0 endogenous,in-man AEAARN CC(C)CNc1ccc2c(c1)OCO2 19966202 166476478 /nfs/dbraw/zinc/47/64/78/166476478.db2.gz ZLXFCLMWALDRSL-UHFFFAOYSA-N 0 0 193.246 2.483 50 0 AEAARN CC(C)COc1ccc(CO)cc1 1695181 166478533 /nfs/dbraw/zinc/47/85/33/166478533.db2.gz DWPIWDIFYXPDHX-UHFFFAOYSA-N 0 0 180.247 2.214 50 0 in-vitro AEAARN CC(C)CO[C@H](C)CC(C)(C)O 2293893 166479309 /nfs/dbraw/zinc/47/93/09/166479309.db2.gz KDLLOUBKJIAASK-SECBINFHSA-N 0 0 174.284 2.209 50 0 AEAARN CC(C)COc1cccc(CCO)c1 95730380 166479342 /nfs/dbraw/zinc/47/93/42/166479342.db2.gz UXSMESFOPRTDIY-UHFFFAOYSA-N 0 0 194.274 2.256 50 0 in-vitro AEAARN CC(C)COc1ccccn1 95495784 166479503 /nfs/dbraw/zinc/47/95/03/166479503.db2.gz GKQZRKIJQIXGHA-UHFFFAOYSA-N 0 0 151.209 2.116 50 0 AEAARN CC(C)C[C@@H](C)C[C@H](C)O 32153790 166481982 /nfs/dbraw/zinc/48/19/82/166481982.db2.gz YYUGBYFBCFRGNZ-BDAKNGLRSA-N 0 0 144.258 2.440 50 0 in-vitro AEAARN CC(C)C[C@@](C)(O)c1ccccn1 8701073 166492691 /nfs/dbraw/zinc/49/26/91/166492691.db2.gz UGFJQWGSTJSXAG-LLVKDONJSA-N 0 0 179.263 2.335 50 0 AEAARN CC(C)C[C@H](O)C(C)C 4786898 166495287 /nfs/dbraw/zinc/49/52/87/166495287.db2.gz SNKTZHPOKPYBPT-QMMMGPOBSA-N 0 0 130.231 2.049 50 0 in-vitro AEAARN CC(C)Cc1ccccn1 1675421 166500309 /nfs/dbraw/zinc/50/03/09/166500309.db2.gz BBVSPSDWPYWMOR-UHFFFAOYSA-N 0 0 135.210 2.280 50 0 endogenous,in-man AEAARN CC(C)Cc1ccc(C=O)[nH]1 72324039 166500484 /nfs/dbraw/zinc/50/04/84/166500484.db2.gz AHMZLHXTOPBJGY-UHFFFAOYSA-N 0 0 151.209 2.026 50 0 biogenic AEAARN CC(C)Cc1ccccc1N 33605873 166501518 /nfs/dbraw/zinc/50/15/18/166501518.db2.gz UCDCWSBXWOGCKR-UHFFFAOYSA-N 0 0 149.237 2.467 50 0 in-vitro AEAARN CC(C)Cc1cccnc1 12358983 166501526 /nfs/dbraw/zinc/50/15/26/166501526.db2.gz DEGXTCKEZCCZOP-UHFFFAOYSA-N 0 0 135.210 2.280 50 0 endogenous,in-man AEAARN CC(C)Cc1ccc(O)cc1O 34195613 166502269 /nfs/dbraw/zinc/50/22/69/166502269.db2.gz IFVWLEMMYISKHW-UHFFFAOYSA-N 0 0 166.220 2.296 50 0 in-vitro AEAARN CC(C)Cc1nccs1 164545 166504699 /nfs/dbraw/zinc/50/46/99/166504699.db2.gz CMPVUVUNJQERIT-UHFFFAOYSA-N 0 0 141.239 2.342 50 0 endogenous,in-man AEAARN CC(C)Cn1ncc(N)c1C(F)F 84575320 166505482 /nfs/dbraw/zinc/50/54/82/166505482.db2.gz BFIPUBWCRSLMPN-UHFFFAOYSA-N 0 0 189.209 2.059 50 0 in-vitro AEAARN CC(C)Cn1cccc1 35120208 166505556 /nfs/dbraw/zinc/50/55/56/166505556.db2.gz CDSYXCIQYSQOKF-UHFFFAOYSA-N 0 0 123.199 2.144 50 0 AEAARN CC(C)N(C)C(=O)c1ccccc1 32164855 166507267 /nfs/dbraw/zinc/50/72/67/166507267.db2.gz PPFKFDRATGWCNU-UHFFFAOYSA-N 0 0 177.247 2.167 50 0 AEAARN CC(C)N(C)c1ccccc1N 19260006 166514950 /nfs/dbraw/zinc/51/49/50/166514950.db2.gz GFFGORNOYSSDGC-UHFFFAOYSA-N 0 0 164.252 2.113 50 0 AEAARN CC(C)N(N)c1ccc(Cl)cc1 104766354 166517808 /nfs/dbraw/zinc/51/78/08/166517808.db2.gz HHPQMSHWWAABIT-UHFFFAOYSA-N 0 0 184.670 2.429 50 0 AEAARN CC(C)N1Cc2ccccc2NC1=O 34477980 166527092 /nfs/dbraw/zinc/52/70/92/166527092.db2.gz INJRBQIBXQVTIO-UHFFFAOYSA-N 0 0 190.246 2.443 50 0 AEAARN CC(C)NC(=O)/C=C/c1cccs1 2708272 166527257 /nfs/dbraw/zinc/52/72/57/166527257.db2.gz RXIMINXAPQFVDB-AATRIKPKSA-N 0 0 195.287 2.286 50 0 AEAARN CC(C)NC(=O)Nc1ccccc1F 397388 166531855 /nfs/dbraw/zinc/53/18/55/166531855.db2.gz YSKFUUKTFYOAAY-UHFFFAOYSA-N 0 0 196.225 2.356 50 0 AEAARN CC(C)NC(=O)Oc1ccc(F)cc1 401859 166532546 /nfs/dbraw/zinc/53/25/46/166532546.db2.gz AKGQCMWZTFNIGA-UHFFFAOYSA-N 0 0 197.209 2.323 50 0 AEAARN CC(C)NC(=O)c1ccc(Cl)o1 32726831 166534829 /nfs/dbraw/zinc/53/48/29/166534829.db2.gz BPZNILOGLXDTKH-UHFFFAOYSA-N 0 0 187.626 2.071 50 0 AEAARN CC(C)NC(=O)c1cc(F)ccc1F 28210733 166535497 /nfs/dbraw/zinc/53/54/97/166535497.db2.gz WJQQQRZSWOYYQJ-UHFFFAOYSA-N 0 0 199.200 2.103 50 0 AEAARN CC(C)NC(=O)c1ccc(F)c(F)c1 23119809 166535623 /nfs/dbraw/zinc/53/56/23/166535623.db2.gz GBCDHEIZHPWBEL-UHFFFAOYSA-N 0 0 199.200 2.103 50 0 AEAARN CC(C)NC(=O)c1ccc(Cl)cc1 1069331 166535978 /nfs/dbraw/zinc/53/59/78/166535978.db2.gz MWWJUXGMIOUFOP-UHFFFAOYSA-N 0 0 197.665 2.478 50 0 AEAARN CC(C)Nc1ccc2c(c1)OCO2 19966293 166551776 /nfs/dbraw/zinc/55/17/76/166551776.db2.gz TYCLZWSARRVFGY-UHFFFAOYSA-N 0 0 179.219 2.236 50 0 AEAARN CC(C)Nc1cccc(O)c1 5138367 166551833 /nfs/dbraw/zinc/55/18/33/166551833.db2.gz VDJZDFBTZXYTNX-UHFFFAOYSA-N 0 0 151.209 2.213 50 0 in-vitro AEAARN CC(C)Nc1ncnc2ccccc12 37492135 166552313 /nfs/dbraw/zinc/55/23/13/166552313.db2.gz CMSXNSKVLIDUTC-UHFFFAOYSA-N 0 0 187.246 2.450 50 0 AEAARN CC(C)Oc1ccc2c(c1)NCC2 32162275 166560219 /nfs/dbraw/zinc/56/02/19/166560219.db2.gz OMBWDBZPCCLAJF-UHFFFAOYSA-N 0 0 177.247 2.442 50 0 AEAARN CC(C)Oc1cc(F)ccc1O 95710608 166560361 /nfs/dbraw/zinc/56/03/61/166560361.db2.gz FAILPVQEUNQJOD-UHFFFAOYSA-N 0 0 170.183 2.319 50 0 AEAARN CC(C)Oc1cccc(O)c1 1669430 166560515 /nfs/dbraw/zinc/56/05/15/166560515.db2.gz GZMVGNWHSXIDKT-UHFFFAOYSA-N 0 0 152.193 2.179 50 0 in-vitro AEAARN CC(C)Oc1cc(O)c(F)cc1F 261494026 166560704 /nfs/dbraw/zinc/56/07/04/166560704.db2.gz ODEBNJWCDCYEDI-UHFFFAOYSA-N 0 0 188.173 2.458 50 0 AEAARN CC(C)Oc1cccc(F)c1N 37420203 166561102 /nfs/dbraw/zinc/56/11/02/166561102.db2.gz RJXAMCTYVUCLDF-UHFFFAOYSA-N 0 0 169.199 2.195 50 0 AEAARN CC(C)Oc1ccc(CCCO)cc1 14504829 166561148 /nfs/dbraw/zinc/56/11/48/166561148.db2.gz OINFBDTYTOUBIM-UHFFFAOYSA-N 0 0 194.274 2.399 50 0 in-vitro AEAARN CC(C)Oc1ccc(F)cc1N 19869268 166561644 /nfs/dbraw/zinc/56/16/44/166561644.db2.gz PFIOWSAILYOJEY-UHFFFAOYSA-N 0 0 169.199 2.195 50 0 in-vitro AEAARN CC(C)Oc1ccc(C=O)cc1F 20079390 166561755 /nfs/dbraw/zinc/56/17/55/166561755.db2.gz KKQXWQKNWPXKME-UHFFFAOYSA-N 0 0 182.194 2.425 50 0 AEAARN CC(C)Oc1cc(C=O)ccc1F 90411436 166562126 /nfs/dbraw/zinc/56/21/26/166562126.db2.gz OYJUUYKZFWNVGB-UHFFFAOYSA-N 0 0 182.194 2.425 50 0 AEAARN CC(C)S(=O)(=O)C1CCCCC1 45027968 166563139 /nfs/dbraw/zinc/56/31/39/166563139.db2.gz GBBKDUCXGHKWEF-UHFFFAOYSA-N 0 0 190.308 2.142 50 0 AEAARN CC(C)Sc1ccccc1C(N)=O 8049209 166565436 /nfs/dbraw/zinc/56/54/36/166565436.db2.gz ULIHDXOHLKYEON-UHFFFAOYSA-N 0 0 195.287 2.286 50 0 AEAARN CC(C)[C@@H](O)Cc1ccc(F)cc1 32007596 166580332 /nfs/dbraw/zinc/58/03/32/166580332.db2.gz NNBGDPFCOXYGCK-NSHDSACASA-N 0 0 182.238 2.385 50 0 in-vitro AEAARN CC(C)[C@@H](O)c1cnccc1Cl 32911291 166583094 /nfs/dbraw/zinc/58/30/94/166583094.db2.gz DXWYOYHEMLOWOZ-SECBINFHSA-N 0 0 185.654 2.424 50 0 AEAARN CC(C)[C@@H]1CCc2nc(N)sc2C1 54554426 166585885 /nfs/dbraw/zinc/58/58/85/166585885.db2.gz YEWYUIHXSURGCG-SSDOTTSWSA-N 0 0 196.319 2.486 50 0 AEAARN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O 1482164 166585917 /nfs/dbraw/zinc/58/59/17/166585917.db2.gz NOOLISFMXDJSKH-KXUCPTDWSA-N 0 0 156.269 2.440 50 0 endogenous,fda AEAARN CC(C)[C@@H]1CC[C@H](C)C[C@H]1O 2000305 166587992 /nfs/dbraw/zinc/58/79/92/166587992.db2.gz NOOLISFMXDJSKH-LPEHRKFASA-N 0 0 156.269 2.440 50 0 in-man,metabolite AEAARN CC(C)[C@H](C)C(C)(C)O 2032957 166597892 /nfs/dbraw/zinc/59/78/92/166597892.db2.gz FTPXXARYDFWPGE-ZETCQYMHSA-N 0 0 130.231 2.049 50 0 AEAARN CC(C)[C@H](NC(N)=O)c1ccccc1 439147 166609723 /nfs/dbraw/zinc/60/97/23/166609723.db2.gz YWUGEJUCGCQXKS-JTQLQIEISA-N 0 0 192.262 2.052 50 0 AEAARN CC(C)[C@H](O)C(C)(C)C 2165993 166611233 /nfs/dbraw/zinc/61/12/33/166611233.db2.gz AXINNNJHLJWMTC-ZETCQYMHSA-N 0 0 130.231 2.049 50 0 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CCC(=O)N[C@@H](C)c1ccc(F)cc1 40456234 166768398 /nfs/dbraw/zinc/76/83/98/166768398.db2.gz JNZVMMGACWAABP-QMMMGPOBSA-N 0 0 195.237 2.413 50 0 AEAARN CCC(=O)N[C@@H](C)CCc1ccco1 58280854 166768708 /nfs/dbraw/zinc/76/87/08/166768708.db2.gz NJLUEOSEXYCNBU-VIFPVBQESA-N 0 0 195.262 2.127 50 0 AEAARN CCC(=O)N[C@H]1CCCC[C@H]1C 12874431 166769361 /nfs/dbraw/zinc/76/93/61/166769361.db2.gz XXVYEDZSAAYAMV-BDAKNGLRSA-N 0 0 169.268 2.091 50 0 AEAARN CCC(=O)N[C@@H]1CCCC[C@H]1C 12874423 166769561 /nfs/dbraw/zinc/76/95/61/166769561.db2.gz XXVYEDZSAAYAMV-RKDXNWHRSA-N 0 0 169.268 2.091 50 0 AEAARN CCC(=O)N[C@@H](C)c1ccccc1 578591 166769593 /nfs/dbraw/zinc/76/95/93/166769593.db2.gz QWPVLMCETGYBKC-VIFPVBQESA-N 0 0 177.247 2.274 50 0 AEAARN CCC(=O)Nc1cc(N)ccc1Cl 20342965 166770182 /nfs/dbraw/zinc/77/01/82/166770182.db2.gz DRKPNFLCKKITDO-UHFFFAOYSA-N 0 0 198.653 2.271 50 0 AEAARN CCC(=O)Nc1ccc(Cl)c(N)c1 4549313 166770462 /nfs/dbraw/zinc/77/04/62/166770462.db2.gz XTYFFONNCYYVOA-UHFFFAOYSA-N 0 0 198.653 2.271 50 0 in-vitro AEAARN CCC(=O)OC1CCCCC1 1718570 166770490 /nfs/dbraw/zinc/77/04/90/166770490.db2.gz MAMMVUWCKMOLSG-UHFFFAOYSA-N 0 0 156.225 2.272 50 0 endogenous,in-man AEAARN CCC(=O)Nc1ccc(F)cc1F 514138 166770526 /nfs/dbraw/zinc/77/05/26/166770526.db2.gz IHWHUKPEYAYVNC-UHFFFAOYSA-N 0 0 185.173 2.313 50 0 AEAARN CCC(=O)Nc1ccccc1[C@H](C)O 35646722 166770754 /nfs/dbraw/zinc/77/07/54/166770754.db2.gz WGKOAGBLNHNXLH-QMMMGPOBSA-N 0 0 193.246 2.088 50 0 AEAARN CCC(=O)Nc1cccc(C)c1 374853 166770902 /nfs/dbraw/zinc/77/09/02/166770902.db2.gz FIOWEZQZBCNAMQ-UHFFFAOYSA-N 0 0 163.220 2.344 50 0 AEAARN CCC(=O)Nc1nc(C2CC2)cs1 32800706 166770972 /nfs/dbraw/zinc/77/09/72/166770972.db2.gz MPKSWFREVIUNJW-UHFFFAOYSA-N 0 0 196.275 2.369 50 0 AEAARN CCC(=O)Nc1cccc(F)c1 513651 166771219 /nfs/dbraw/zinc/77/12/19/166771219.db2.gz GEUFVUSVQMPOMR-UHFFFAOYSA-N 0 0 167.183 2.174 50 0 AEAARN CCC(=O)Nc1cc(F)cc(F)c1 16957778 166771379 /nfs/dbraw/zinc/77/13/79/166771379.db2.gz BJTXCCDDGHXRMG-UHFFFAOYSA-N 0 0 185.173 2.313 50 0 AEAARN CCC(=O)Nc1cccc(OC)c1 391512 166771399 /nfs/dbraw/zinc/77/13/99/166771399.db2.gz BAWFSRKFEZNZMQ-UHFFFAOYSA-N 0 0 179.219 2.044 50 0 AEAARN CCC(=O)Nc1ccc(C(C)=O)cc1 493224 166771493 /nfs/dbraw/zinc/77/14/93/166771493.db2.gz MZWPYWAEYRHZBJ-UHFFFAOYSA-N 0 0 191.230 2.238 50 0 in-vitro AEAARN CCC(=O)Nc1c(F)cccc1F 16648092 166771507 /nfs/dbraw/zinc/77/15/07/166771507.db2.gz YVKZTGWTZWAUQI-UHFFFAOYSA-N 0 0 185.173 2.313 50 0 AEAARN CCC(=O)Nc1cc(F)ccc1F 397759 166771804 /nfs/dbraw/zinc/77/18/04/166771804.db2.gz OFDZBWRVSYEGDU-UHFFFAOYSA-N 0 0 185.173 2.313 50 0 AEAARN CCC(=O)OCc1ccc(OC)cc1 1677784 166773019 /nfs/dbraw/zinc/77/30/19/166773019.db2.gz YWIJRJQYADFRTL-UHFFFAOYSA-N 0 0 194.230 2.148 50 0 endogenous,in-man AEAARN CCC(=O)[C@H](C)C[C@@H](C)[C@H](O)CC 5599369 166773462 /nfs/dbraw/zinc/77/34/62/166773462.db2.gz YEKDTNYNLCQHPV-OPRDCNLKSA-N 0 0 186.295 2.399 50 0 in-vitro AEAARN CCC(=O)c1ccc2c(c1)OCO2 1652139 166775135 /nfs/dbraw/zinc/77/51/35/166775135.db2.gz RVBJGSPBFIUTTR-UHFFFAOYSA-N 0 0 178.187 2.008 50 0 biogenic,in-vitro AEAARN CCC(=O)[C@H]1CC1(C)C 21953329 166775146 /nfs/dbraw/zinc/77/51/46/166775146.db2.gz OQUWBYIAYRFRFB-ZCFIWIBFSA-N 0 0 126.199 2.012 50 0 in-vitro AEAARN CCC(=O)c1cc(OC)ccc1OC 397485 166775493 /nfs/dbraw/zinc/77/54/93/166775493.db2.gz DKVCHMQHUMLKPO-UHFFFAOYSA-N 0 0 194.230 2.297 50 0 in-vitro AEAARN CCC(=O)c1ccc(OC)cc1 330146 166775528 /nfs/dbraw/zinc/77/55/28/166775528.db2.gz ZJVAWPKTWVFKHG-UHFFFAOYSA-N 0 0 164.204 2.288 50 0 in-vitro AEAARN CCC(=O)c1ccc(N(C)C)cc1 5138666 166775961 /nfs/dbraw/zinc/77/59/61/166775961.db2.gz ONCICIKBSHQJTB-UHFFFAOYSA-N 0 0 177.247 2.345 50 0 in-vitro AEAARN CCC(=O)c1ccc(NC(C)=O)cc1 396358 166775986 /nfs/dbraw/zinc/77/59/86/166775986.db2.gz JGCDYYAXNUYBHB-UHFFFAOYSA-N 0 0 191.230 2.238 50 0 AEAARN CCC(=O)c1ccc(OC)c(F)c1 1405432 166776098 /nfs/dbraw/zinc/77/60/98/166776098.db2.gz SQXQCZIODUUTAD-UHFFFAOYSA-N 0 0 182.194 2.427 50 0 AEAARN CCC(=O)c1ccc(C)o1 2510296 166776565 /nfs/dbraw/zinc/77/65/65/166776565.db2.gz BXLPZYAVKVFXEO-UHFFFAOYSA-N 0 0 138.166 2.181 50 0 in-vitro AEAARN CCC(=O)[C@H]1CCOC(C)(C)C1 501465 166776643 /nfs/dbraw/zinc/77/66/43/166776643.db2.gz GZZHAALQRNEDQO-QMMMGPOBSA-N 0 0 170.252 2.171 50 0 in-vitro AEAARN CCC(=O)c1cc(C)ccc1O 1845490 166776748 /nfs/dbraw/zinc/77/67/48/166776748.db2.gz CXZJBPYDVCLMFX-UHFFFAOYSA-N 0 0 164.204 2.293 50 0 AEAARN CCC(=O)c1ccc(OC)cc1OC 134601 166777414 /nfs/dbraw/zinc/77/74/14/166777414.db2.gz MIAQBCIDZSELDU-UHFFFAOYSA-N 0 0 194.230 2.297 50 0 biogenic,in-vitro AEAARN CCC(=O)c1cccc(C)c1O 34589123 166778167 /nfs/dbraw/zinc/77/81/67/166778167.db2.gz VJAWQHFZOOLASY-UHFFFAOYSA-N 0 0 164.204 2.293 50 0 AEAARN CCC(C)(C)C 1699511 166778842 /nfs/dbraw/zinc/77/88/42/166778842.db2.gz HNRMPXKDFBEGFZ-UHFFFAOYSA-N 0 0 86.178 2.443 50 0 AEAARN CCC(=O)c1ccccc1 1747833 166778921 /nfs/dbraw/zinc/77/89/21/166778921.db2.gz KRIOVPPHQSLHCZ-UHFFFAOYSA-N 0 0 134.178 2.279 50 0 endogenous,in-man AEAARN CCC(=O)c1cccc(OC)c1OC 34109331 166779194 /nfs/dbraw/zinc/77/91/94/166779194.db2.gz PFOYCWODPKZBQM-UHFFFAOYSA-N 0 0 194.230 2.297 50 0 in-vitro AEAARN CCC(=O)c1nc(C)cs1 96332051 166779873 /nfs/dbraw/zinc/77/98/73/166779873.db2.gz UKIXHMCTJKJFEA-UHFFFAOYSA-N 0 0 155.222 2.044 50 0 AEAARN CCC(CC)CCCO 34560239 166788109 /nfs/dbraw/zinc/78/81/09/166788109.db2.gz RLGDVTUGYZAYIX-UHFFFAOYSA-N 0 0 130.231 2.195 50 0 AEAARN CCC(CC)NCC(F)(F)F 19502610 166794966 /nfs/dbraw/zinc/79/49/66/166794966.db2.gz XEJNAPLYVAVCRW-UHFFFAOYSA-N 0 0 169.190 2.327 50 0 in-vitro AEAARN CCC(F)(F)Br 64370150 166799620 /nfs/dbraw/zinc/79/96/20/166799620.db2.gz ZNRFPPAXFPJZRQ-UHFFFAOYSA-N 0 0 158.973 2.384 50 0 AEAARN CCC(CC)n1ncc(C)c1N 19091186 166800691 /nfs/dbraw/zinc/80/06/91/166800691.db2.gz CZYXLVBBCIKKNB-UHFFFAOYSA-N 0 0 167.256 2.135 50 0 in-vitro AEAARN CCC(O)(CC)c1cccnc1 15782539 166802250 /nfs/dbraw/zinc/80/22/50/166802250.db2.gz OOUDHACWMKVPHZ-UHFFFAOYSA-N 0 0 165.236 2.089 50 0 AEAARN CCC(O)(CC)c1ccccc1N 12418809 166802943 /nfs/dbraw/zinc/80/29/43/166802943.db2.gz OJBCNOBBJUMWBQ-UHFFFAOYSA-N 0 0 179.263 2.276 50 0 AEAARN CCC1(CC)C(=O)[C@@H](C)[C@@H]1OC 88613808 166804804 /nfs/dbraw/zinc/80/48/04/166804804.db2.gz FMUQKVHIGUGGFP-APPZFPTMSA-N 0 0 170.252 2.027 50 0 in-vitro AEAARN CCC1(CC)C(=O)[C@H](C)[C@@H]1OC 88613810 166805001 /nfs/dbraw/zinc/80/50/01/166805001.db2.gz FMUQKVHIGUGGFP-CBAPKCEASA-N 0 0 170.252 2.027 50 0 in-vitro AEAARN CCC1(NC(=O)OC(C)(C)C)CC1 145318942 166807374 /nfs/dbraw/zinc/80/73/74/166807374.db2.gz HJCUGNASXQFIGX-UHFFFAOYSA-N 0 0 185.267 2.454 50 0 in-vitro AEAARN CCC1(O)CCCCCC1 37376056 166808003 /nfs/dbraw/zinc/80/80/03/166808003.db2.gz HFJNAXHQXCYZCK-UHFFFAOYSA-N 0 0 142.242 2.482 50 0 AEAARN CCC=C(C)C 1699372 166814964 /nfs/dbraw/zinc/81/49/64/166814964.db2.gz JMMZCWZIJXAGKW-UHFFFAOYSA-N 0 0 84.162 2.363 50 0 in-vitro AEAARN CCCC(=O)C1CCC1 83120235 166817482 /nfs/dbraw/zinc/81/74/82/166817482.db2.gz JIZIPGBXEFEOCT-UHFFFAOYSA-N 0 0 126.199 2.156 50 0 AEAARN CCCC(=O)C(C)(C)C 1680783 166819143 /nfs/dbraw/zinc/81/91/43/166819143.db2.gz PYCHXHVFOZBVEY-UHFFFAOYSA-N 0 0 128.215 2.402 50 0 in-vitro AEAARN CCCC(=O)N1CCC(C)CC1 1733528 166820454 /nfs/dbraw/zinc/82/04/54/166820454.db2.gz SEXYCMHETBVTFR-UHFFFAOYSA-N 0 0 169.268 2.045 50 0 AEAARN CCCC(=O)N(C)c1ccccc1 1687387 166820940 /nfs/dbraw/zinc/82/09/40/166820940.db2.gz NGFPEEPVJGCERE-UHFFFAOYSA-N 0 0 177.247 2.450 50 0 in-vitro AEAARN CCCC(=O)NCc1ccccc1C 69351995 166822830 /nfs/dbraw/zinc/82/28/30/166822830.db2.gz KROBLQDKZNUBEK-UHFFFAOYSA-N 0 0 191.274 2.411 50 0 AEAARN CCCC(=O)N1CCc2ccccc21 1505273 166823000 /nfs/dbraw/zinc/82/30/00/166823000.db2.gz MTRQEDCVGYSTNL-UHFFFAOYSA-N 0 0 189.258 2.376 50 0 AEAARN CCCC(=O)NC1CCCCC1 1867052 166830840 /nfs/dbraw/zinc/83/08/40/166830840.db2.gz MIUPVUSAABKKQX-UHFFFAOYSA-N 0 0 169.268 2.235 50 0 AEAARN CCCC(=O)Nc1cc(C)ccn1 383463 166831862 /nfs/dbraw/zinc/83/18/62/166831862.db2.gz FEBOBIQQYMDCTC-UHFFFAOYSA-N 0 0 178.235 2.129 50 0 AEAARN CCCC(=O)Nc1cccc(N)c1 123132 166832331 /nfs/dbraw/zinc/83/23/31/166832331.db2.gz DRXFARCOYOPZDW-UHFFFAOYSA-N 0 0 178.235 2.007 50 0 in-vitro AEAARN CCCC(=O)OCc1ccco1 1668231 166832398 /nfs/dbraw/zinc/83/23/98/166832398.db2.gz IXISGRHWGVGCAK-UHFFFAOYSA-N 0 0 168.192 2.123 50 0 endogenous,in-man AEAARN CCCC(=O)O[C@H](C)CC 2030985 166833168 /nfs/dbraw/zinc/83/31/68/166833168.db2.gz QJHDFBAAFGELLO-SSDOTTSWSA-N 0 0 144.214 2.128 50 0 in-vitro AEAARN CCCC(=O)Nc1cccc(N)c1C 8703430 166833182 /nfs/dbraw/zinc/83/31/82/166833182.db2.gz VPMRTJWYEAOSPM-UHFFFAOYSA-N 0 0 192.262 2.316 50 0 in-vitro AEAARN CCCC(=O)Nc1cc(C)ccc1O 383818 166833300 /nfs/dbraw/zinc/83/33/00/166833300.db2.gz OULLJPVACIVEEN-UHFFFAOYSA-N 0 0 193.246 2.439 50 0 AEAARN CCCC(C)(C)C(C)=O 2013141 166834342 /nfs/dbraw/zinc/83/43/42/166834342.db2.gz LJZPWSZYYTUCDP-UHFFFAOYSA-N 0 0 128.215 2.402 50 0 AEAARN CCCC(=O)c1ccc(N)cc1 389319 166834366 /nfs/dbraw/zinc/83/43/66/166834366.db2.gz CYCSOZSEBPZGPC-UHFFFAOYSA-N 0 0 163.220 2.252 50 0 in-vitro AEAARN CCCC(=O)c1ccco1 395098 166834418 /nfs/dbraw/zinc/83/44/18/166834418.db2.gz GONWJZJNVDRECJ-UHFFFAOYSA-N 0 0 138.166 2.262 50 0 endogenous,in-man AEAARN CCCC(=O)c1ccncc1 2039309 166834480 /nfs/dbraw/zinc/83/44/80/166834480.db2.gz FHHKAXDNIISDHM-UHFFFAOYSA-N 0 0 149.193 2.064 50 0 in-vitro AEAARN CCCC(=O)c1ccc(O)cc1O 1676257 166834648 /nfs/dbraw/zinc/83/46/48/166834648.db2.gz IWADIQGGJLCBRK-UHFFFAOYSA-N 0 0 180.203 2.081 50 0 endogenous,in-man AEAARN CCCC(CCC)C(=O)OC 28395624 166834948 /nfs/dbraw/zinc/83/49/48/166834948.db2.gz WPRYUWYMOZQHIY-UHFFFAOYSA-N 0 0 158.241 2.376 50 0 AEAARN CCCC(=O)c1ncccc1C 43616266 166835053 /nfs/dbraw/zinc/83/50/53/166835053.db2.gz SCPMQBUTISBDNT-UHFFFAOYSA-N 0 0 163.220 2.373 50 0 in-vitro AEAARN CCCC(C)(O)CCC 1696951 166835820 /nfs/dbraw/zinc/83/58/20/166835820.db2.gz IQXKGRKRIRMQCQ-UHFFFAOYSA-N 0 0 130.231 2.338 50 0 in-vitro AEAARN CCCC/C=C/[C@@H](C)O 1765484 166837505 /nfs/dbraw/zinc/83/75/05/166837505.db2.gz YJJIVDCKSZMHGZ-HYDMIIDASA-N 0 0 128.215 2.114 50 0 endogenous,in-man AEAARN CCCC/C=C/[C@H](C)O 1765488 166838012 /nfs/dbraw/zinc/83/80/12/166838012.db2.gz YJJIVDCKSZMHGZ-CZEYKFRCSA-N 0 0 128.215 2.114 50 0 endogenous,in-man AEAARN CCCC1(O)CCCC1 1615757 166839283 /nfs/dbraw/zinc/83/92/83/166839283.db2.gz GJEILRJIINEWJO-UHFFFAOYSA-N 0 0 128.215 2.092 50 0 in-vitro AEAARN CCCCC(=O)C(C)C 1589669 166843366 /nfs/dbraw/zinc/84/33/66/166843366.db2.gz XYYMFUCZDNNGFS-UHFFFAOYSA-N 0 0 128.215 2.402 50 0 endogenous,in-man AEAARN CCCCC(=O)c1ccc(O)cc1O 2191375 166844192 /nfs/dbraw/zinc/84/41/92/166844192.db2.gz VSJCHGYLCJUPRX-UHFFFAOYSA-N 0 0 194.230 2.471 50 0 AEAARN CCCCC([NH3+])(CCCC)C(=O)[O-] 1675140 166844694 /nfs/dbraw/zinc/84/46/94/166844694.db2.gz CAITYLFVJGDODP-UHFFFAOYSA-N 0 0 187.283 2.149 50 0 in-vitro AEAARN CCCCC/C=C/C(=O)NC1CC1 3664816 166845210 /nfs/dbraw/zinc/84/52/10/166845210.db2.gz XWBPEIRSDNOWSK-VOTSOKGWSA-N 0 0 181.279 2.402 50 0 AEAARN CCCCC(=O)OCC(C)C 2015839 166845248 /nfs/dbraw/zinc/84/52/48/166845248.db2.gz ADNADZOSMJDVIS-UHFFFAOYSA-N 0 0 158.241 2.376 50 0 AEAARN CCCCC(C)(C)CO 2038673 166845536 /nfs/dbraw/zinc/84/55/36/166845536.db2.gz GSSDZVRLQDXOPL-UHFFFAOYSA-N 0 0 130.231 2.195 50 0 AEAARN CCCCC/C=C\CO 13551397 166847265 /nfs/dbraw/zinc/84/72/65/166847265.db2.gz AYQPVPFZWIQERS-SREVYHEPSA-N 0 0 128.215 2.115 50 0 endogenous,in-man AEAARN CCCCCC(=O)NCc1ccco1 5501972 166849024 /nfs/dbraw/zinc/84/90/24/166849024.db2.gz VUUQSNGVSRGQSZ-UHFFFAOYSA-N 0 0 195.262 2.476 50 0 AEAARN CCCCCCN1CCC(=O)CC1 12336775 166852377 /nfs/dbraw/zinc/85/23/77/166852377.db2.gz NUPCXPOFGHXLIZ-UHFFFAOYSA-N 0 0 183.295 2.232 50 0 in-vitro AEAARN CCCCCCSCCO 1736712 166855095 /nfs/dbraw/zinc/85/50/95/166855095.db2.gz ZMGLDPZVDZFNLE-UHFFFAOYSA-N 0 0 162.298 2.292 50 0 in-vitro AEAARN CCCCCCON=O 37625984 166855109 /nfs/dbraw/zinc/85/51/09/166855109.db2.gz SGRWGISGVDVSJV-UHFFFAOYSA-N 0 0 131.175 2.265 50 0 in-vitro AEAARN CCCCCF 2034591 166860479 /nfs/dbraw/zinc/86/04/79/166860479.db2.gz OEPRBXUJOQLYID-UHFFFAOYSA-N 0 0 90.141 2.146 50 0 AEAARN CCCCC[C@@H](C)NC(=O)OC 5464427 166872072 /nfs/dbraw/zinc/87/20/72/166872072.db2.gz FYIMEEKHKSJKDP-MRVPVSSYSA-N 0 0 173.256 2.311 50 0 AEAARN CCCCC[C@H](C)NC(=O)OC 5465030 166872924 /nfs/dbraw/zinc/87/29/24/166872924.db2.gz FYIMEEKHKSJKDP-QMMMGPOBSA-N 0 0 173.256 2.311 50 0 AEAARN CCCCC[C@H](C)NC(=O)CC 2748048 166873029 /nfs/dbraw/zinc/87/30/29/166873029.db2.gz CBSVEYOXUCFAOR-VIFPVBQESA-N 0 0 171.284 2.481 50 0 AEAARN CCCCC[C@@H]1CC=CC(=O)O1 4521350 166874230 /nfs/dbraw/zinc/87/42/30/166874230.db2.gz NEDIAPMWNCQWNW-SECBINFHSA-N 0 0 168.236 2.438 50 0 endogenous,in-man AEAARN CCCCC[C@H]1OC[C@@H](C)O1 2039410 166876867 /nfs/dbraw/zinc/87/68/67/166876867.db2.gz GWMSIWCZZKMUQM-BDAKNGLRSA-N 0 0 158.241 2.328 50 0 endogenous,in-man AEAARN CCCCN(C#N)CCCC 1693399 166878581 /nfs/dbraw/zinc/87/85/81/166878581.db2.gz SOGFATPCYLMCMQ-UHFFFAOYSA-N 0 0 154.257 2.370 50 0 AEAARN CCCCN(C=O)CCCC 1597363 166880214 /nfs/dbraw/zinc/88/02/14/166880214.db2.gz NZMAJUHVSZBJHL-UHFFFAOYSA-N 0 0 157.257 2.045 50 0 AEAARN CCCCN(C)c1cncc(Cl)n1 42783548 166882241 /nfs/dbraw/zinc/88/22/41/166882241.db2.gz SCXGECSOVBOJFB-UHFFFAOYSA-N 0 0 199.685 2.366 50 0 in-vitro AEAARN CCCCN(CCCC)C(C)=O 1555283 166885775 /nfs/dbraw/zinc/88/57/75/166885775.db2.gz MEXKFCWMWJZDMF-UHFFFAOYSA-N 0 0 171.284 2.435 50 0 AEAARN CCCCN(N)c1ccccc1 2518349 166888656 /nfs/dbraw/zinc/88/86/56/166888656.db2.gz VKXUWCNLFZXHEF-UHFFFAOYSA-N 0 0 164.252 2.167 50 0 in-vitro AEAARN CCCCNC(=O)c1ccccc1F 2742227 166895250 /nfs/dbraw/zinc/89/52/50/166895250.db2.gz IJILQXVYUMVRIH-UHFFFAOYSA-N 0 0 195.237 2.356 50 0 AEAARN CCCCNC(=O)N1CCC(C)CC1 6726755 166896459 /nfs/dbraw/zinc/89/64/59/166896459.db2.gz GASMLRFTKRLWLW-UHFFFAOYSA-N 0 0 198.310 2.228 50 0 AEAARN CCCCNC(=O)NC1CCCCC1 2171157 166896498 /nfs/dbraw/zinc/89/64/98/166896498.db2.gz PLFCUQQRXRYJPJ-UHFFFAOYSA-N 0 0 198.310 2.418 50 0 AEAARN CCCCNC(=O)Nc1ccccn1 12421354 166896728 /nfs/dbraw/zinc/89/67/28/166896728.db2.gz JNNCCTHMGBZKKX-UHFFFAOYSA-N 0 0 193.250 2.003 50 0 AEAARN CCCCNC(=S)NCCCC 3875766 166896783 /nfs/dbraw/zinc/89/67/83/166896783.db2.gz KFFQABQEJATQAT-UHFFFAOYSA-N 0 0 188.340 2.051 50 0 AEAARN CCCCNC(=O)c1ccc(F)cc1 2058290 166896966 /nfs/dbraw/zinc/89/69/66/166896966.db2.gz PGODVSMUHIPZKL-UHFFFAOYSA-N 0 0 195.237 2.356 50 0 AEAARN CCCCNc1ccccc1N 20382653 166902594 /nfs/dbraw/zinc/90/25/94/166902594.db2.gz NBFBBBHLERFOND-UHFFFAOYSA-N 0 0 164.252 2.481 50 0 in-vitro AEAARN CCCCOCC(=O)OCCCC 1605928 166906472 /nfs/dbraw/zinc/90/64/72/166906472.db2.gz URBZEXMYYYABCQ-UHFFFAOYSA-N 0 0 188.267 2.146 50 0 AEAARN CCCCO[C@H](C)OCC 3130515 166906730 /nfs/dbraw/zinc/90/67/30/166906730.db2.gz VULXTAWRXFGMKL-MRVPVSSYSA-N 0 0 146.230 2.186 50 0 endogenous,in-man AEAARN CCCCOCCc1ccccn1 71773142 166906801 /nfs/dbraw/zinc/90/68/01/166906801.db2.gz QRDKXQFMMLKQLI-UHFFFAOYSA-N 0 0 179.263 2.441 50 0 AEAARN CCCCO[C@H](C)CC(C)(C)O 2250343 166907146 /nfs/dbraw/zinc/90/71/46/166907146.db2.gz BUWVHGLDWMJNFI-SECBINFHSA-N 0 0 174.284 2.353 50 0 AEAARN CCCCO[C@@H](C)CC(C)(C)O 2250342 166908503 /nfs/dbraw/zinc/90/85/03/166908503.db2.gz BUWVHGLDWMJNFI-VIFPVBQESA-N 0 0 174.284 2.353 50 0 AEAARN CCCCOc1ccccc1CO 1599420 166909168 /nfs/dbraw/zinc/90/91/68/166909168.db2.gz XHMKGDUAGDFSHL-UHFFFAOYSA-N 0 0 180.247 2.358 50 0 in-vitro AEAARN CCCCOc1ncc(C)cc1O 261494176 166909676 /nfs/dbraw/zinc/90/96/76/166909676.db2.gz RMGCICNPELOUKD-UHFFFAOYSA-N 0 0 181.235 2.275 50 0 AEAARN CCCCO[C@H]1CC(=O)C1(C)C 32151282 166909964 /nfs/dbraw/zinc/90/99/64/166909964.db2.gz KMPAHCHXLPFRLX-VIFPVBQESA-N 0 0 170.252 2.171 50 0 in-vitro AEAARN CCCCOc1ccc(OC)cc1N 22211417 166909983 /nfs/dbraw/zinc/90/99/83/166909983.db2.gz YNGOMJFBCQFZAQ-UHFFFAOYSA-N 0 0 195.262 2.456 50 0 in-vitro AEAARN CCCCS(=O)CCCC 1545122 166911521 /nfs/dbraw/zinc/91/15/21/166911521.db2.gz LOWMYOWHQMKBTM-UHFFFAOYSA-N 0 0 162.298 2.335 50 0 in-vitro AEAARN CCCC[C@@H](CC)CO[N+](=O)[O-] 1849699 166917915 /nfs/dbraw/zinc/91/79/15/166917915.db2.gz NKRVGWFEFKCZAP-MRVPVSSYSA-N 0 0 175.228 2.411 50 0 AEAARN CCCC[C@@H](O)C(C)C 2032404 166920744 /nfs/dbraw/zinc/92/07/44/166920744.db2.gz QGVFLDUEHSIZIG-MRVPVSSYSA-N 0 0 130.231 2.194 50 0 AEAARN CCCC[C@@]1(O)CCO[C@@H](C)C1 4156531 166922625 /nfs/dbraw/zinc/92/26/25/166922625.db2.gz GYPARBBQTAWJHK-VHSXEESVSA-N 0 0 172.268 2.107 50 0 AEAARN CCCC[C@@](C)(O)CC 2037188 166923299 /nfs/dbraw/zinc/92/32/99/166923299.db2.gz PQOSNJHBSNZITJ-QMMMGPOBSA-N 0 0 130.231 2.338 50 0 in-vitro AEAARN CCCC[C@H](CC)CO 1529452 166923786 /nfs/dbraw/zinc/92/37/86/166923786.db2.gz YIWUKEYIRIRTPP-QMMMGPOBSA-N 0 0 130.231 2.195 50 0 endogenous,in-man AEAARN CCCC[C@H](N)C(F)(F)F 67794479 166925963 /nfs/dbraw/zinc/92/59/63/166925963.db2.gz XRRYXZXWFBPGEJ-YFKPBYRVSA-N 0 0 155.163 2.066 50 0 AEAARN CCCC[C@H]1OC(=O)C[C@H]1C 5514846 166929267 /nfs/dbraw/zinc/92/92/67/166929267.db2.gz WNVCMFHPRIBNCW-HTQZYQBOSA-N 0 0 156.225 2.128 50 0 endogenous,in-man AEAARN CCCC[C@]1(O)CCO[C@@H](C)C1 4156529 166930918 /nfs/dbraw/zinc/93/09/18/166930918.db2.gz GYPARBBQTAWJHK-UWVGGRQHSA-N 0 0 172.268 2.107 50 0 AEAARN CCCCc1cnc(Cl)nc1 2525450 166931765 /nfs/dbraw/zinc/93/17/65/166931765.db2.gz KLYDXQQVCFDVLW-UHFFFAOYSA-N 0 0 170.643 2.473 50 0 AEAARN CCCCc1nc(Cl)c[nH]1 20358064 166932449 /nfs/dbraw/zinc/93/24/49/166932449.db2.gz RWWOVHMHAGJPEW-UHFFFAOYSA-N 0 0 158.632 2.406 50 0 in-vitro AEAARN CCCCc1ccc(O)cc1O 3630922 166932548 /nfs/dbraw/zinc/93/25/48/166932548.db2.gz CSHZYWUPJWVTMQ-UHFFFAOYSA-N 0 0 166.220 2.440 50 0 in-vivo AEAARN CCCCc1ccccc1NN 3676568 166933135 /nfs/dbraw/zinc/93/31/35/166933135.db2.gz LOQFEJWVOGZWFD-UHFFFAOYSA-N 0 0 164.252 2.315 50 0 in-vitro AEAARN CCCN(CCC)c1ccc(N)cn1 11568751 166955111 /nfs/dbraw/zinc/95/51/11/166955111.db2.gz BCHVCLRGYHXZHE-UHFFFAOYSA-N 0 0 193.294 2.290 50 0 AEAARN CCCNC(=O)Cc1ccccc1C 40161965 166977031 /nfs/dbraw/zinc/97/70/31/166977031.db2.gz KGBNYVZFQOCENB-UHFFFAOYSA-N 0 0 191.274 2.064 50 0 AEAARN CCCNC(=O)Oc1cccc(C)c1 1732629 166979940 /nfs/dbraw/zinc/97/99/40/166979940.db2.gz SGUARVAWHMLPSY-UHFFFAOYSA-N 0 0 193.246 2.493 50 0 AEAARN CCCNC(=O)c1cccc(Cl)c1 5430964 166982380 /nfs/dbraw/zinc/98/23/80/166982380.db2.gz AJMSRHNEAANECG-UHFFFAOYSA-N 0 0 197.665 2.480 50 0 AEAARN CCCNC(=O)c1ccc(C)cc1C 13915951 166982697 /nfs/dbraw/zinc/98/26/97/166982697.db2.gz SCBQXMUNLBNCJC-UHFFFAOYSA-N 0 0 191.274 2.443 50 0 AEAARN CCCNC(=O)c1sccc1C 33028728 166982701 /nfs/dbraw/zinc/98/27/01/166982701.db2.gz ITVFATCTWAPRAL-UHFFFAOYSA-N 0 0 183.276 2.196 50 0 AEAARN CCCNC(=O)c1ccc(Cl)cc1 1597707 166983616 /nfs/dbraw/zinc/98/36/16/166983616.db2.gz AZCPRUGQAUVUGG-UHFFFAOYSA-N 0 0 197.665 2.480 50 0 AEAARN CCCNC(=O)c1cccc(C)c1 1692093 166983733 /nfs/dbraw/zinc/98/37/33/166983733.db2.gz YRZQOYDLUVZCMU-UHFFFAOYSA-N 0 0 177.247 2.135 50 0 AEAARN CCCNc1c(N)ccc(F)c1F 53163349 167005338 /nfs/dbraw/zinc/00/53/38/167005338.db2.gz XBZUSDFDSSPZRJ-UHFFFAOYSA-N 0 0 186.205 2.369 50 0 AEAARN CCCNc1cccc(F)c1N 37419131 167005671 /nfs/dbraw/zinc/00/56/71/167005671.db2.gz CVDJFPZPQFGRHW-UHFFFAOYSA-N 0 0 168.215 2.230 50 0 in-vitro AEAARN CCCNc1ccc(F)cc1N 20135456 167005910 /nfs/dbraw/zinc/00/59/10/167005910.db2.gz ZRKLXAJXEPZWCU-UHFFFAOYSA-N 0 0 168.215 2.230 50 0 AEAARN CCCNc1cc(F)ccc1N 52119025 167006242 /nfs/dbraw/zinc/00/62/42/167006242.db2.gz GMCKNHOIZBXABL-UHFFFAOYSA-N 0 0 168.215 2.230 50 0 in-vitro AEAARN CCCNc1ccc(C)cc1N 37401203 167006857 /nfs/dbraw/zinc/00/68/57/167006857.db2.gz QWTCJUZMGJVUOP-UHFFFAOYSA-N 0 0 164.252 2.399 50 0 in-vitro AEAARN CCCNc1cc(C(F)(F)F)[nH]n1 79387566 167006873 /nfs/dbraw/zinc/00/68/73/167006873.db2.gz CNEOVMFFVWVQRK-UHFFFAOYSA-N 0 0 193.172 2.250 50 0 in-vitro AEAARN CCCNc1cccc(N)c1 36379535 167006932 /nfs/dbraw/zinc/00/69/32/167006932.db2.gz VXISGCAONOYOFN-UHFFFAOYSA-N 0 0 150.225 2.091 50 0 in-vitro AEAARN CCCNc1ccc2c(c1)OCCO2 19916292 167007267 /nfs/dbraw/zinc/00/72/67/167007267.db2.gz JWRZUASTJSMFKN-UHFFFAOYSA-N 0 0 193.246 2.280 50 0 AEAARN CCCNc1nncc2ccccc12 35121082 167008032 /nfs/dbraw/zinc/00/80/32/167008032.db2.gz ODJPMXIYEBYNHO-UHFFFAOYSA-N 0 0 187.246 2.452 50 0 AEAARN CCCNc1ccccc1N 3888829 167008107 /nfs/dbraw/zinc/00/81/07/167008107.db2.gz WHVUPKSFLNXRHY-UHFFFAOYSA-N 0 0 150.225 2.091 50 0 in-vitro AEAARN CCCNc1nc2ccccc2[nH]1 8701454 167008869 /nfs/dbraw/zinc/00/88/69/167008869.db2.gz UIEPRPJYIUANQO-UHFFFAOYSA-N 0 0 175.235 2.385 50 0 AEAARN CCCNc1nc(C)c(C(C)=O)s1 12394864 167009568 /nfs/dbraw/zinc/00/95/68/167009568.db2.gz BSUXDPUUXITJSM-UHFFFAOYSA-N 0 0 198.291 2.476 50 0 AEAARN CCCOC(=O)c1ccnc(Cl)c1 43210602 167010153 /nfs/dbraw/zinc/01/01/53/167010153.db2.gz OZRPPCASEOPQMN-UHFFFAOYSA-N 0 0 199.637 2.302 50 0 AEAARN CCCOC(F)(F)C(F)F 64370213 167010522 /nfs/dbraw/zinc/01/05/22/167010522.db2.gz DEYAWNMYIUDQER-UHFFFAOYSA-N 0 0 160.110 2.271 50 0 in-vitro AEAARN CCCOC(=O)[C@H](C)CCC 1768433 167010786 /nfs/dbraw/zinc/01/07/86/167010786.db2.gz AJYNZTLCODJWQR-MRVPVSSYSA-N 0 0 158.241 2.376 50 0 AEAARN CCCOC(=O)[C@@H](C)CCC 2046617 167011041 /nfs/dbraw/zinc/01/10/41/167011041.db2.gz AJYNZTLCODJWQR-QMMMGPOBSA-N 0 0 158.241 2.376 50 0 AEAARN CCCOC(C)OCCC 1847884 167011187 /nfs/dbraw/zinc/01/11/87/167011187.db2.gz MISTZQJSHHTDCF-UHFFFAOYSA-N 0 0 146.230 2.186 50 0 AEAARN CCCOC(=O)c1cccc(F)c1 32148406 167011729 /nfs/dbraw/zinc/01/17/29/167011729.db2.gz MVSSTDMIHOZLPD-UHFFFAOYSA-N 0 0 182.194 2.393 50 0 AEAARN CCCOC(=O)c1cccc(Cl)n1 70167532 167011827 /nfs/dbraw/zinc/01/18/27/167011827.db2.gz WTMVKIABKYMVOA-UHFFFAOYSA-N 0 0 199.637 2.302 50 0 AEAARN CCCOC(=O)c1ccccc1OC 35101578 167012039 /nfs/dbraw/zinc/01/20/39/167012039.db2.gz RKNMLBOVBRNMFX-UHFFFAOYSA-N 0 0 194.230 2.262 50 0 AEAARN CCCOC(=O)NC1CCCCC1 2171179 167012543 /nfs/dbraw/zinc/01/25/43/167012543.db2.gz SBOLKCRPTBJXQW-UHFFFAOYSA-N 0 0 185.267 2.455 50 0 AEAARN CCCOC(=O)OCC(F)(F)F 114208473 167012757 /nfs/dbraw/zinc/01/27/57/167012757.db2.gz STBRWEWUESLURQ-UHFFFAOYSA-N 0 0 186.129 2.112 50 0 AEAARN CCCOCCOc1ccccc1N 14629130 167013628 /nfs/dbraw/zinc/01/36/28/167013628.db2.gz KEWRXRQJZFGKEG-UHFFFAOYSA-N 0 0 195.262 2.074 50 0 AEAARN CCCOCCc1ccccn1 5139182 167014412 /nfs/dbraw/zinc/01/44/12/167014412.db2.gz ZLJMIUFTLBIOEK-UHFFFAOYSA-N 0 0 165.236 2.051 50 0 AEAARN CCCOC[C@H](C)OC(=O)C(C)C 3122407 167014426 /nfs/dbraw/zinc/01/44/26/167014426.db2.gz DGDPXJZBZAVFBA-VIFPVBQESA-N 0 0 188.267 2.001 50 0 AEAARN CCCONC(=O)Nc1ccccc1 5469213 167014777 /nfs/dbraw/zinc/01/47/77/167014777.db2.gz KMKLUORRTVNZQI-UHFFFAOYSA-N 0 0 194.234 2.150 50 0 AEAARN CCCOC[C@@H](C)OC(=O)C(C)C 3122406 167014897 /nfs/dbraw/zinc/01/48/97/167014897.db2.gz DGDPXJZBZAVFBA-SECBINFHSA-N 0 0 188.267 2.001 50 0 AEAARN CCCOc1c(C=O)cccc1OC 2558316 167016196 /nfs/dbraw/zinc/01/61/96/167016196.db2.gz FULGZQOQNLDCDB-UHFFFAOYSA-N 0 0 194.230 2.297 50 0 in-vitro AEAARN CCCOc1cc(C)ccc1N 14629687 167016235 /nfs/dbraw/zinc/01/62/35/167016235.db2.gz VMVPRSFHXUPUEM-UHFFFAOYSA-N 0 0 165.236 2.366 50 0 in-vitro AEAARN CCCOc1c(C)cccc1N 85476949 167016420 /nfs/dbraw/zinc/01/64/20/167016420.db2.gz UIDMXIXPGUECOY-UHFFFAOYSA-N 0 0 165.236 2.366 50 0 in-vitro AEAARN CCCO[C@H]1OC(=O)c2ccccc21 2172044 167016621 /nfs/dbraw/zinc/01/66/21/167016621.db2.gz DKKKJUOXSSKXPX-NSHDSACASA-N 0 0 192.214 2.282 50 0 AEAARN CCCOc1c(F)ccc(O)c1F 261493994 167016948 /nfs/dbraw/zinc/01/69/48/167016948.db2.gz NKPSOMWAHSQETB-UHFFFAOYSA-N 0 0 188.173 2.459 50 0 AEAARN CCCOc1cc(C)cc(O)c1 78164739 167016958 /nfs/dbraw/zinc/01/69/58/167016958.db2.gz KUCLKWUIVOMIJL-UHFFFAOYSA-N 0 0 166.220 2.489 50 0 AEAARN CCCOc1c(F)cc(O)cc1F 261494188 167017027 /nfs/dbraw/zinc/01/70/27/167017027.db2.gz RPSWOVPFQJKBTA-UHFFFAOYSA-N 0 0 188.173 2.459 50 0 AEAARN CCCO[C@@H]1OC(=O)c2ccccc21 2172043 167017436 /nfs/dbraw/zinc/01/74/36/167017436.db2.gz DKKKJUOXSSKXPX-LLVKDONJSA-N 0 0 192.214 2.282 50 0 AEAARN CCCOc1cc(C=O)ccc1OC 2570485 167017590 /nfs/dbraw/zinc/01/75/90/167017590.db2.gz OQGTYVGUCWWYNK-UHFFFAOYSA-N 0 0 194.230 2.297 50 0 in-vitro AEAARN CCCOc1cc(F)c(O)cc1F 261493463 167018050 /nfs/dbraw/zinc/01/80/50/167018050.db2.gz BQNRESLBEBAZCV-UHFFFAOYSA-N 0 0 188.173 2.459 50 0 AEAARN CCCOc1cc(O)c(F)cc1F 261494508 167018114 /nfs/dbraw/zinc/01/81/14/167018114.db2.gz ZLZJTMWETCFQBY-UHFFFAOYSA-N 0 0 188.173 2.459 50 0 AEAARN CCCOc1ccc(N)cc1C 14630459 167018122 /nfs/dbraw/zinc/01/81/22/167018122.db2.gz DRVUDHKNSYTSQJ-UHFFFAOYSA-N 0 0 165.236 2.366 50 0 AEAARN CCCOc1ccc(F)cc1N 14629839 167018162 /nfs/dbraw/zinc/01/81/62/167018162.db2.gz HEYPBEGMSZWHMC-UHFFFAOYSA-N 0 0 169.199 2.197 50 0 AEAARN CCCOc1ccc(C(N)=S)cc1 5785298 167018178 /nfs/dbraw/zinc/01/81/78/167018178.db2.gz LAZWLBJBNOPJQW-UHFFFAOYSA-N 0 0 195.287 2.110 50 0 in-vitro AEAARN CCCOc1ccc(C(=O)OC)cc1 2150000 167018193 /nfs/dbraw/zinc/01/81/93/167018193.db2.gz OXOTVVQIIASDNF-UHFFFAOYSA-N 0 0 194.230 2.262 50 0 AEAARN CCCOc1ccc(CCO)cc1 44380542 167018322 /nfs/dbraw/zinc/01/83/22/167018322.db2.gz YSJRURGXNWRWRV-UHFFFAOYSA-N 0 0 180.247 2.010 50 0 AEAARN CCCOc1cc(F)ccc1N 22211103 167018355 /nfs/dbraw/zinc/01/83/55/167018355.db2.gz SBZBXSHAXXTYTF-UHFFFAOYSA-N 0 0 169.199 2.197 50 0 AEAARN CCCOc1cccc(C(N)=S)c1 5592427 167018382 /nfs/dbraw/zinc/01/83/82/167018382.db2.gz CGDKNGYSGFCHMV-UHFFFAOYSA-N 0 0 195.287 2.110 50 0 AEAARN CCCOc1ccc(OC)cc1N 22161538 167018787 /nfs/dbraw/zinc/01/87/87/167018787.db2.gz NYOFHPHWNWJULD-UHFFFAOYSA-N 0 0 181.235 2.066 50 0 AEAARN CCCOc1ccc(N)c(C)c1 14630769 167018805 /nfs/dbraw/zinc/01/88/05/167018805.db2.gz NATPSDRPRXUTKZ-UHFFFAOYSA-N 0 0 165.236 2.366 50 0 in-vitro AEAARN CCCOc1cc(O)ccc1OC 261493836 167019059 /nfs/dbraw/zinc/01/90/59/167019059.db2.gz KFKLNWQYUHHXBQ-UHFFFAOYSA-N 0 0 182.219 2.190 50 0 AEAARN CCCOc1ccc(F)cc1C=O 37235117 167019122 /nfs/dbraw/zinc/01/91/22/167019122.db2.gz GOTIUHXSHBWTLI-UHFFFAOYSA-N 0 0 182.194 2.427 50 0 AEAARN CCCOc1ccc(OC)cc1 5836563 167019148 /nfs/dbraw/zinc/01/91/48/167019148.db2.gz RBRSROXEBKPPQB-UHFFFAOYSA-N 0 0 166.220 2.484 50 0 AEAARN CCCOc1ccc(N)cc1F 14630613 167019154 /nfs/dbraw/zinc/01/91/54/167019154.db2.gz NFCPCAIHYGSXLP-UHFFFAOYSA-N 0 0 169.199 2.197 50 0 AEAARN CCCOc1ccc(NC(C)=O)cc1 3164281 167019181 /nfs/dbraw/zinc/01/91/81/167019181.db2.gz WDRXFPOGKSGHFM-UHFFFAOYSA-N 0 0 193.246 2.434 50 0 AEAARN CCCOc1cc(F)cc(C=O)c1 95732315 167019233 /nfs/dbraw/zinc/01/92/33/167019233.db2.gz KXRCRXMCOAQEEZ-UHFFFAOYSA-N 0 0 182.194 2.427 50 0 AEAARN CCCOc1ccc(F)c(O)c1 261494532 167019431 /nfs/dbraw/zinc/01/94/31/167019431.db2.gz ZVAHBBIYXDRNTP-UHFFFAOYSA-N 0 0 170.183 2.320 50 0 AEAARN CCCOc1ccc(CO)c(C)c1 83224042 167019457 /nfs/dbraw/zinc/01/94/57/167019457.db2.gz NARXPMINIXEAOF-UHFFFAOYSA-N 0 0 180.247 2.276 50 0 in-vitro AEAARN CCCOc1ccc(C)cc1N 8702563 167019551 /nfs/dbraw/zinc/01/95/51/167019551.db2.gz BWRYWFOSRHSJGI-UHFFFAOYSA-N 0 0 165.236 2.366 50 0 in-vitro AEAARN CCCOc1ccc(N)cc1OC 1847085 167019640 /nfs/dbraw/zinc/01/96/40/167019640.db2.gz PBSDUCLSAXJGLA-UHFFFAOYSA-N 0 0 181.235 2.066 50 0 AEAARN CCCOc1cccc(C=O)c1 2576199 167019762 /nfs/dbraw/zinc/01/97/62/167019762.db2.gz GFFJBSXKNZDYOJ-UHFFFAOYSA-N 0 0 164.204 2.288 50 0 in-vitro AEAARN CCCOc1ccc(O)c(F)c1F 21985200 167019885 /nfs/dbraw/zinc/01/98/85/167019885.db2.gz XEPZDQDZRNREGA-UHFFFAOYSA-N 0 0 188.173 2.459 50 0 AEAARN CCCOc1ccc(O)cc1 1631229 167019899 /nfs/dbraw/zinc/01/98/99/167019899.db2.gz KIIIPQXXLVCCQP-UHFFFAOYSA-N 0 0 152.193 2.181 50 0 in-vitro AEAARN CCCOc1cccc(C)c1N 35283625 167020061 /nfs/dbraw/zinc/02/00/61/167020061.db2.gz CXKHEBBUDDYOPC-UHFFFAOYSA-N 0 0 165.236 2.366 50 0 AEAARN CCCOc1ccc(C=O)cc1 1664925 167020084 /nfs/dbraw/zinc/02/00/84/167020084.db2.gz FGXZWMCBNMMYPL-UHFFFAOYSA-N 0 0 164.204 2.288 50 0 in-vitro AEAARN CCCOc1ccc(C=O)cc1OC 1793726 167020163 /nfs/dbraw/zinc/02/01/63/167020163.db2.gz YUWQIFGCZPFOAL-UHFFFAOYSA-N 0 0 194.230 2.297 50 0 biogenic,in-vitro AEAARN CCCOc1ccccc1N 2650244 167020483 /nfs/dbraw/zinc/02/04/83/167020483.db2.gz AXXYMKMFXNCXGM-UHFFFAOYSA-N 0 0 151.209 2.058 50 0 in-vitro AEAARN CCCOc1ccccc1 2034347 167020597 /nfs/dbraw/zinc/02/05/97/167020597.db2.gz DSNYFFJTZPIKFZ-UHFFFAOYSA-N 0 0 136.194 2.475 50 0 AEAARN CCCS(=O)(=O)c1ccc(C)cc1 339239 167020614 /nfs/dbraw/zinc/02/06/14/167020614.db2.gz UUWYUBKTWPLKKD-UHFFFAOYSA-N 0 0 198.287 2.179 50 0 AEAARN CCCOc1ncc(O)cc1Cl 261493800 167020822 /nfs/dbraw/zinc/02/08/22/167020822.db2.gz JPOVIMFLLXWPFS-UHFFFAOYSA-N 0 0 187.626 2.229 50 0 AEAARN CCCOc1cccc(O)c1F 261493559 167020994 /nfs/dbraw/zinc/02/09/94/167020994.db2.gz DNGSMZOJOOOLMV-UHFFFAOYSA-N 0 0 170.183 2.320 50 0 AEAARN CCCOc1ccccc1C=O 1695172 167021019 /nfs/dbraw/zinc/02/10/19/167021019.db2.gz CDUPASLURGOXGD-UHFFFAOYSA-N 0 0 164.204 2.288 50 0 AEAARN CCCOc1ccccc1C(N)=S 19427838 167021278 /nfs/dbraw/zinc/02/12/78/167021278.db2.gz DITYOJCXEQCHAF-UHFFFAOYSA-N 0 0 195.287 2.110 50 0 in-vitro AEAARN CCCOc1ccccc1CCO 62719077 167021503 /nfs/dbraw/zinc/02/15/03/167021503.db2.gz XHDZCOBYOSDNOU-UHFFFAOYSA-N 0 0 180.247 2.010 50 0 AEAARN CCCOc1cccc(NC(C)=O)c1 9780168 167021519 /nfs/dbraw/zinc/02/15/19/167021519.db2.gz ICPHPBPIVSOBNY-UHFFFAOYSA-N 0 0 193.246 2.434 50 0 AEAARN CCCOc1cccnc1OCC 74937749 167021689 /nfs/dbraw/zinc/02/16/89/167021689.db2.gz PJAQCUKZLHHQBT-UHFFFAOYSA-N 0 0 181.235 2.269 50 0 in-vitro AEAARN CCCOc1cccc(O)c1 32005690 167021765 /nfs/dbraw/zinc/02/17/65/167021765.db2.gz YYMPIPSWQOGUME-UHFFFAOYSA-N 0 0 152.193 2.181 50 0 in-vitro AEAARN CCCOc1ncc(Cl)cc1O 261493610 167021812 /nfs/dbraw/zinc/02/18/12/167021812.db2.gz FURIIYCOSGKSMN-UHFFFAOYSA-N 0 0 187.626 2.229 50 0 AEAARN CCCOc1[nH]ccc(=O)c1Cl 261494144 167022172 /nfs/dbraw/zinc/02/21/72/167022172.db2.gz QWEHXJCEGZVXHJ-UHFFFAOYSA-N 0 0 187.626 2.229 50 0 AEAARN CCCS(=O)(=O)CCC(C)(C)C 2810261 167022289 /nfs/dbraw/zinc/02/22/89/167022289.db2.gz JBZIYIUTADQOIC-UHFFFAOYSA-N 0 0 192.324 2.247 50 0 AEAARN CCCOc1cccc(N)c1 1749509 167022333 /nfs/dbraw/zinc/02/23/33/167022333.db2.gz VPAHCDXFLUSULH-UHFFFAOYSA-N 0 0 151.209 2.058 50 0 in-vitro AEAARN CCCOc1ccccc1C(=O)OC 28278765 167022414 /nfs/dbraw/zinc/02/24/14/167022414.db2.gz CIFXXSVGKCRQHZ-UHFFFAOYSA-N 0 0 194.230 2.262 50 0 AEAARN CCCOc1ccccc1O 1693319 167022648 /nfs/dbraw/zinc/02/26/48/167022648.db2.gz JFSVGKRARHIICJ-UHFFFAOYSA-N 0 0 152.193 2.181 50 0 biogenic,in-vitro AEAARN CCCSc1ccc(N)nc1 19300591 167024424 /nfs/dbraw/zinc/02/44/24/167024424.db2.gz VDRMKNRMINJIEQ-UHFFFAOYSA-N 0 0 168.265 2.166 50 0 AEAARN CCCSc1ccccc1C(N)=O 59323884 167024892 /nfs/dbraw/zinc/02/48/92/167024892.db2.gz NLBRCFPLYXBEOB-UHFFFAOYSA-N 0 0 195.287 2.288 50 0 AEAARN CCCSc1snnc1C 3125370 167026889 /nfs/dbraw/zinc/02/68/89/167026889.db2.gz PLKOVLHVWUYOQL-UHFFFAOYSA-N 0 0 174.294 2.349 50 0 AEAARN CCC[C@@H](C)C(=O)CC 2034149 167026989 /nfs/dbraw/zinc/02/69/89/167026989.db2.gz MVLRILUUXLBENA-SSDOTTSWSA-N 0 0 128.215 2.402 50 0 AEAARN CCC[C@@H](C(N)=O)c1ccccc1 69349248 167027625 /nfs/dbraw/zinc/02/76/25/167027625.db2.gz DFYXUKXLHGGUEC-SNVBAGLBSA-N 0 0 177.247 2.056 50 0 AEAARN CCC[C@@H](C(=O)NC)c1ccccc1 48353889 167027677 /nfs/dbraw/zinc/02/76/77/167027677.db2.gz URRYJJRIINDPLY-LLVKDONJSA-N 0 0 191.274 2.316 50 0 AEAARN CCC[C@@H](C)C(=O)NC1CCCC1 477526 167028828 /nfs/dbraw/zinc/02/88/28/167028828.db2.gz DJVOKVQVCIPPHM-SECBINFHSA-N 0 0 183.295 2.481 50 0 AEAARN CCC[C@@H](C)C(=O)c1ncco1 43210534 167029065 /nfs/dbraw/zinc/02/90/65/167029065.db2.gz SDWUEGRLDHTQOQ-SSDOTTSWSA-N 0 0 167.208 2.294 50 0 AEAARN CCC[C@@H](C)CCCO 2528261 167029128 /nfs/dbraw/zinc/02/91/28/167029128.db2.gz LLUQZGDMUIMPTC-MRVPVSSYSA-N 0 0 130.231 2.195 50 0 biogenic,in-vitro AEAARN CCC[C@@H](C)C(=O)Nc1ccncc1 477543 167029288 /nfs/dbraw/zinc/02/92/88/167029288.db2.gz URYNWRIYQMXUID-SECBINFHSA-N 0 0 192.262 2.456 50 0 AEAARN CCC[C@@H](C)C(=O)NCc1ccco1 477545 167029297 /nfs/dbraw/zinc/02/92/97/167029297.db2.gz SDXWJKYINIMUBN-SECBINFHSA-N 0 0 195.262 2.332 50 0 AEAARN CCC[C@@H](C)C(C)=O 2168401 167029346 /nfs/dbraw/zinc/02/93/46/167029346.db2.gz GYWYASONLSQZBB-ZCFIWIBFSA-N 0 0 114.188 2.012 50 0 in-vitro AEAARN CCC[C@@H](C)C(=O)Nc1cc(C)on1 4599700 167029589 /nfs/dbraw/zinc/02/95/89/167029589.db2.gz MNDZDRPDTAMSLS-SSDOTTSWSA-N 0 0 196.250 2.358 50 0 AEAARN CCC[C@@H](C)C(C)(C)O 2164067 167029641 /nfs/dbraw/zinc/02/96/41/167029641.db2.gz BFKOEFFCVFMWPF-SSDOTTSWSA-N 0 0 130.231 2.194 50 0 in-vitro AEAARN CCC[C@@H](C)CC(C)=O 2528332 167030663 /nfs/dbraw/zinc/03/06/63/167030663.db2.gz BIFPSSTVLFHHEI-SSDOTTSWSA-N 0 0 128.215 2.402 50 0 in-vitro AEAARN CCC[C@@H](C)CCOC(C)=O 2379563 167030689 /nfs/dbraw/zinc/03/06/89/167030689.db2.gz JASARFBWVJNEMI-MRVPVSSYSA-N 0 0 158.241 2.376 50 0 in-vitro AEAARN CCC[C@@H](C)NC(=O)C(C)(C)C 59014338 167031153 /nfs/dbraw/zinc/03/11/53/167031153.db2.gz LUVFRMWJZRIJBM-MRVPVSSYSA-N 0 0 171.284 2.337 50 0 AEAARN CCC[C@@H](C)NC(=O)C1CCCC1 13017619 167032929 /nfs/dbraw/zinc/03/29/29/167032929.db2.gz MYWUYLQJPXLYHK-SECBINFHSA-N 0 0 183.295 2.481 50 0 AEAARN CCC[C@@H](C)NC(=O)c1ccncc1 4666438 167033077 /nfs/dbraw/zinc/03/30/77/167033077.db2.gz SUUKYZQHBJZOTO-SECBINFHSA-N 0 0 192.262 2.000 50 0 AEAARN CCC[C@@H](C)OCC 5838015 167034813 /nfs/dbraw/zinc/03/48/13/167034813.db2.gz XFKPOLRDQWCGPV-SSDOTTSWSA-N 0 0 116.204 2.212 50 0 AEAARN CCC[C@@H](C)[C@@H](O)CC 3860615 167038791 /nfs/dbraw/zinc/03/87/91/167038791.db2.gz BKQICAFAUMRYLZ-SFYZADRCSA-N 0 0 130.231 2.194 50 0 AEAARN CCC[C@@H](C)c1cc(N)on1 26515490 167039188 /nfs/dbraw/zinc/03/91/88/167039188.db2.gz LVBCKPWTUDTVQS-ZCFIWIBFSA-N 0 0 154.213 2.160 50 0 in-vitro AEAARN CCC[C@@H](C)[C@@H](O)C(C)C 1680044 167039287 /nfs/dbraw/zinc/03/92/87/167039287.db2.gz PSCLFHNWSAXNJL-BDAKNGLRSA-N 0 0 144.258 2.440 50 0 AEAARN CCC[C@@H](C)[C@H](O)CC 3860614 167039392 /nfs/dbraw/zinc/03/93/92/167039392.db2.gz BKQICAFAUMRYLZ-HTQZYQBOSA-N 0 0 130.231 2.194 50 0 AEAARN CCC[C@@H](C)c1nnc(N)s1 7262898 167039771 /nfs/dbraw/zinc/03/97/71/167039771.db2.gz HOHNTLTVCFMTLE-RXMQYKEDSA-N 0 0 171.269 2.024 50 0 in-vitro AEAARN CCC[C@@H](C)[C@H](O)C(C)C 1680042 167039942 /nfs/dbraw/zinc/03/99/42/167039942.db2.gz PSCLFHNWSAXNJL-RKDXNWHRSA-N 0 0 144.258 2.440 50 0 AEAARN CCC[C@@H](CCOC(C)=O)SC 1850422 167040661 /nfs/dbraw/zinc/04/06/61/167040661.db2.gz VIQXICKUKPVFRK-VIFPVBQESA-N 0 0 190.308 2.471 50 0 endogenous,in-man AEAARN CCC[C@@H]([NH3+])CCCCCC(=O)[O-] 2105679 167045011 /nfs/dbraw/zinc/04/50/11/167045011.db2.gz NRKKNXXLTISZHH-SECBINFHSA-N 0 0 187.283 2.149 50 0 biogenic AEAARN CCC[C@@H](NC(N)=O)c1ccccc1 438208 167048424 /nfs/dbraw/zinc/04/84/24/167048424.db2.gz YZVVKQXHKDSVEB-SNVBAGLBSA-N 0 0 192.262 2.196 50 0 AEAARN CCC[C@@H](O)[C@H](C)CC 2164151 167050174 /nfs/dbraw/zinc/05/01/74/167050174.db2.gz JMRDKKYZLXDPLN-HTQZYQBOSA-N 0 0 130.231 2.194 50 0 in-vitro AEAARN CCC[C@@H](O)C(C)(C)C 2164144 167050440 /nfs/dbraw/zinc/05/04/40/167050440.db2.gz PFHLGQKVKALLMD-SSDOTTSWSA-N 0 0 130.231 2.194 50 0 in-vitro AEAARN CCC[C@@H](O)C1CCCC1 2507837 167050628 /nfs/dbraw/zinc/05/06/28/167050628.db2.gz YLJQCCZTGUMNPW-SECBINFHSA-N 0 0 142.242 2.338 50 0 AEAARN CCC[C@@H](O)c1nc2ccccc2[nH]1 11692500 167050836 /nfs/dbraw/zinc/05/08/36/167050836.db2.gz MDLCZTFTMXFHOX-SNVBAGLBSA-N 0 0 190.246 2.396 50 0 AEAARN CCC[C@@H](O)[C@@H](C)CC 2164148 167051598 /nfs/dbraw/zinc/05/15/98/167051598.db2.gz JMRDKKYZLXDPLN-JGVFFNPUSA-N 0 0 130.231 2.194 50 0 in-vitro AEAARN CCC[C@@H]1CCCC1=O 6946023 167052089 /nfs/dbraw/zinc/05/20/89/167052089.db2.gz PFUCFFRQJFQQHE-SSDOTTSWSA-N 0 0 126.199 2.156 50 0 in-vitro AEAARN CCC[C@@H]1CCCC[C@H]1O 1632734 167052938 /nfs/dbraw/zinc/05/29/38/167052938.db2.gz VZBNUCDUQJCIDP-RKDXNWHRSA-N 0 0 142.242 2.338 50 0 in-vitro AEAARN CCC[C@@H]1CCC[C@H](O)C1 70774140 167052993 /nfs/dbraw/zinc/05/29/93/167052993.db2.gz FVBXFGIVCJUGEG-BDAKNGLRSA-N 0 0 142.242 2.338 50 0 AEAARN CCC[C@H]1CC[C@@H](O)CC1 148472382 167053262 /nfs/dbraw/zinc/05/32/62/167053262.db2.gz YVPZFPKENDZQEJ-KYZUINATSA-N 0 0 142.242 2.338 50 0 AEAARN CCC[C@@H]1CCCC[C@@H]1O 1632736 167053779 /nfs/dbraw/zinc/05/37/79/167053779.db2.gz VZBNUCDUQJCIDP-BDAKNGLRSA-N 0 0 142.242 2.338 50 0 in-vitro AEAARN CCC[C@@H]1CCc2[nH]c(=O)sc2C1 37743352 167053964 /nfs/dbraw/zinc/05/39/64/167053964.db2.gz XWYBQVCMRZXNOH-SSDOTTSWSA-N 0 0 197.303 2.341 50 0 in-vitro AEAARN CCC[C@@H]1CCC(=O)C1 34049578 167054018 /nfs/dbraw/zinc/05/40/18/167054018.db2.gz TWKQLPXRUHHFBU-SSDOTTSWSA-N 0 0 126.199 2.156 50 0 AEAARN CCC[C@@H]1CCC[C@@H](O)C1 70774147 167054479 /nfs/dbraw/zinc/05/44/79/167054479.db2.gz FVBXFGIVCJUGEG-RKDXNWHRSA-N 0 0 142.242 2.338 50 0 AEAARN CCC[C@@](C)(O)C(C)C 2168948 167057683 /nfs/dbraw/zinc/05/76/83/167057683.db2.gz CGWJMIUMPDDHQC-MRVPVSSYSA-N 0 0 130.231 2.194 50 0 AEAARN CCC[C@@](O)(CC)C1CC1 71772989 167058028 /nfs/dbraw/zinc/05/80/28/167058028.db2.gz XYIZCSRPSZWQEX-VIFPVBQESA-N 0 0 142.242 2.338 50 0 AEAARN CCC[C@@]1(C(F)(F)F)CCCN1 78210781 167058851 /nfs/dbraw/zinc/05/88/51/167058851.db2.gz RWIVKAOGZXMNOX-ZETCQYMHSA-N 0 0 181.201 2.471 50 0 in-vitro AEAARN CCC[C@H](C)C(=O)CC 2034152 167061131 /nfs/dbraw/zinc/06/11/31/167061131.db2.gz MVLRILUUXLBENA-ZETCQYMHSA-N 0 0 128.215 2.402 50 0 AEAARN CCC[C@H](C(N)=O)c1ccccc1 69349246 167062132 /nfs/dbraw/zinc/06/21/32/167062132.db2.gz DFYXUKXLHGGUEC-JTQLQIEISA-N 0 0 177.247 2.056 50 0 AEAARN CCC[C@H](C(=O)NC)c1ccccc1 48353888 167062488 /nfs/dbraw/zinc/06/24/88/167062488.db2.gz URRYJJRIINDPLY-NSHDSACASA-N 0 0 191.274 2.316 50 0 AEAARN CCC[C@H](C)C(=O)Nc1cc(C)on1 31765 167063548 /nfs/dbraw/zinc/06/35/48/167063548.db2.gz MNDZDRPDTAMSLS-ZETCQYMHSA-N 0 0 196.250 2.358 50 0 AEAARN CCC[C@H](C)CCCO 5841092 167063594 /nfs/dbraw/zinc/06/35/94/167063594.db2.gz LLUQZGDMUIMPTC-QMMMGPOBSA-N 0 0 130.231 2.195 50 0 in-vitro AEAARN CCC[C@H](C)CC(C)=O 5841073 167064010 /nfs/dbraw/zinc/06/40/10/167064010.db2.gz BIFPSSTVLFHHEI-ZETCQYMHSA-N 0 0 128.215 2.402 50 0 in-vitro AEAARN CCC[C@H](C)C(=O)NC1CCCC1 477527 167064061 /nfs/dbraw/zinc/06/40/61/167064061.db2.gz DJVOKVQVCIPPHM-VIFPVBQESA-N 0 0 183.295 2.481 50 0 AEAARN CCC[C@H](C)C(=O)c1ncco1 43210536 167064102 /nfs/dbraw/zinc/06/41/02/167064102.db2.gz SDWUEGRLDHTQOQ-ZETCQYMHSA-N 0 0 167.208 2.294 50 0 AEAARN CCC[C@H](C)C(=O)Nc1ccncc1 477544 167064199 /nfs/dbraw/zinc/06/41/99/167064199.db2.gz URYNWRIYQMXUID-VIFPVBQESA-N 0 0 192.262 2.456 50 0 AEAARN CCC[C@H](C)CCOC(C)=O 44075701 167064201 /nfs/dbraw/zinc/06/42/01/167064201.db2.gz JASARFBWVJNEMI-QMMMGPOBSA-N 0 0 158.241 2.376 50 0 in-vitro AEAARN CCC[C@H](C)C(C)=O 2168402 167064476 /nfs/dbraw/zinc/06/44/76/167064476.db2.gz GYWYASONLSQZBB-LURJTMIESA-N 0 0 114.188 2.012 50 0 in-vitro AEAARN CCC[C@H](C)C(=O)NCc1ccco1 4549653 167065229 /nfs/dbraw/zinc/06/52/29/167065229.db2.gz SDXWJKYINIMUBN-VIFPVBQESA-N 0 0 195.262 2.332 50 0 AEAARN CCC[C@H](C)C(C)(C)O 2164068 167065436 /nfs/dbraw/zinc/06/54/36/167065436.db2.gz BFKOEFFCVFMWPF-ZETCQYMHSA-N 0 0 130.231 2.194 50 0 in-vitro AEAARN CCC[C@H](C)NC(=O)C(C)(C)C 59014339 167066093 /nfs/dbraw/zinc/06/60/93/167066093.db2.gz LUVFRMWJZRIJBM-QMMMGPOBSA-N 0 0 171.284 2.337 50 0 AEAARN CCC[C@H](C)NC(=O)C1CCCC1 13017621 167068609 /nfs/dbraw/zinc/06/86/09/167068609.db2.gz MYWUYLQJPXLYHK-VIFPVBQESA-N 0 0 183.295 2.481 50 0 AEAARN CCC[C@H](C)NC(=O)c1ccncc1 4666439 167070424 /nfs/dbraw/zinc/07/04/24/167070424.db2.gz SUUKYZQHBJZOTO-VIFPVBQESA-N 0 0 192.262 2.000 50 0 AEAARN CCC[C@H](C)[C@H](O)CC 1609500 167072344 /nfs/dbraw/zinc/07/23/44/167072344.db2.gz BKQICAFAUMRYLZ-JGVFFNPUSA-N 0 0 130.231 2.194 50 0 AEAARN CCC[C@H](C)[C@H](O)C(C)C 1680043 167072510 /nfs/dbraw/zinc/07/25/10/167072510.db2.gz PSCLFHNWSAXNJL-DTWKUNHWSA-N 0 0 144.258 2.440 50 0 AEAARN CCC[C@H](C)c1cc(N)on1 26515492 167073277 /nfs/dbraw/zinc/07/32/77/167073277.db2.gz LVBCKPWTUDTVQS-LURJTMIESA-N 0 0 154.213 2.160 50 0 in-vitro AEAARN CCC[C@H](C)c1nnc(N)s1 7262957 167073348 /nfs/dbraw/zinc/07/33/48/167073348.db2.gz HOHNTLTVCFMTLE-YFKPBYRVSA-N 0 0 171.269 2.024 50 0 in-vitro AEAARN CCC[C@H](C)OCC 2584503 167073666 /nfs/dbraw/zinc/07/36/66/167073666.db2.gz XFKPOLRDQWCGPV-ZETCQYMHSA-N 0 0 116.204 2.212 50 0 AEAARN CCC[C@H](C)[C@@H](O)CC 1609502 167074218 /nfs/dbraw/zinc/07/42/18/167074218.db2.gz BKQICAFAUMRYLZ-YUMQZZPRSA-N 0 0 130.231 2.194 50 0 AEAARN CCC[C@H](C)[C@@H](O)C(C)C 1680045 167074686 /nfs/dbraw/zinc/07/46/86/167074686.db2.gz PSCLFHNWSAXNJL-IUCAKERBSA-N 0 0 144.258 2.440 50 0 AEAARN CCC[C@H](CCOC(C)=O)SC 1850423 167076980 /nfs/dbraw/zinc/07/69/80/167076980.db2.gz VIQXICKUKPVFRK-SECBINFHSA-N 0 0 190.308 2.471 50 0 endogenous,in-man AEAARN CCC[C@H]([NH3+])CCCCCC(=O)[O-] 2105678 167078235 /nfs/dbraw/zinc/07/82/35/167078235.db2.gz NRKKNXXLTISZHH-VIFPVBQESA-N 0 0 187.283 2.149 50 0 biogenic AEAARN CCC[C@H](NC(N)=O)c1ccccc1 438207 167082868 /nfs/dbraw/zinc/08/28/68/167082868.db2.gz YZVVKQXHKDSVEB-JTQLQIEISA-N 0 0 192.262 2.196 50 0 AEAARN CCC[C@H](O)[C@@H](C)CC 2164146 167085509 /nfs/dbraw/zinc/08/55/09/167085509.db2.gz JMRDKKYZLXDPLN-YUMQZZPRSA-N 0 0 130.231 2.194 50 0 in-vitro AEAARN CCC[C@H](O)C1CCCC1 37465506 167085598 /nfs/dbraw/zinc/08/55/98/167085598.db2.gz YLJQCCZTGUMNPW-VIFPVBQESA-N 0 0 142.242 2.338 50 0 AEAARN CCC[C@H](O)C(C)(C)C 1615753 167085631 /nfs/dbraw/zinc/08/56/31/167085631.db2.gz PFHLGQKVKALLMD-ZETCQYMHSA-N 0 0 130.231 2.194 50 0 in-vitro AEAARN CCC[C@H](O)[C@H](C)CC 2164149 167086204 /nfs/dbraw/zinc/08/62/04/167086204.db2.gz JMRDKKYZLXDPLN-SFYZADRCSA-N 0 0 130.231 2.194 50 0 in-vitro AEAARN CCC[C@H]1CCCC[C@H]1O 1632733 167087103 /nfs/dbraw/zinc/08/71/03/167087103.db2.gz VZBNUCDUQJCIDP-DTWKUNHWSA-N 0 0 142.242 2.338 50 0 in-vitro AEAARN CCC[C@H]1CCC[C@H](O)C1 70774144 167087224 /nfs/dbraw/zinc/08/72/24/167087224.db2.gz FVBXFGIVCJUGEG-IUCAKERBSA-N 0 0 142.242 2.338 50 0 AEAARN CCC[C@H]1CCC[C@@H](O)C1 70774150 167087335 /nfs/dbraw/zinc/08/73/35/167087335.db2.gz FVBXFGIVCJUGEG-DTWKUNHWSA-N 0 0 142.242 2.338 50 0 AEAARN CCC[C@H]1CCCC1=O 2532868 167087546 /nfs/dbraw/zinc/08/75/46/167087546.db2.gz PFUCFFRQJFQQHE-ZETCQYMHSA-N 0 0 126.199 2.156 50 0 in-vitro AEAARN CCC[C@H](O)c1nc2ccccc2[nH]1 11692501 167088427 /nfs/dbraw/zinc/08/84/27/167088427.db2.gz MDLCZTFTMXFHOX-JTQLQIEISA-N 0 0 190.246 2.396 50 0 AEAARN CCC[C@H]1CCc2[nH]c(=O)sc2C1 37743353 167089206 /nfs/dbraw/zinc/08/92/06/167089206.db2.gz XWYBQVCMRZXNOH-ZETCQYMHSA-N 0 0 197.303 2.341 50 0 in-vitro AEAARN CCC[C@H]1CCC(=O)C1 33992087 167089255 /nfs/dbraw/zinc/08/92/55/167089255.db2.gz TWKQLPXRUHHFBU-ZETCQYMHSA-N 0 0 126.199 2.156 50 0 AEAARN CCC[C@H]1CCCC[C@@H]1O 1632735 167089368 /nfs/dbraw/zinc/08/93/68/167089368.db2.gz VZBNUCDUQJCIDP-IUCAKERBSA-N 0 0 142.242 2.338 50 0 in-vitro AEAARN CCC[C@](C)(O)C(C)C 2168947 167093781 /nfs/dbraw/zinc/09/37/81/167093781.db2.gz CGWJMIUMPDDHQC-QMMMGPOBSA-N 0 0 130.231 2.194 50 0 AEAARN CCC[C@](O)(CC)C1CC1 71772990 167094966 /nfs/dbraw/zinc/09/49/66/167094966.db2.gz XYIZCSRPSZWQEX-SECBINFHSA-N 0 0 142.242 2.338 50 0 AEAARN CCC[S@](=O)c1ccccc1 4797172 167096073 /nfs/dbraw/zinc/09/60/73/167096073.db2.gz QVRZWGALJMYTDQ-LLVKDONJSA-N 0 0 168.261 2.204 50 0 AEAARN CCC[C@]1(C(F)(F)F)CCCN1 78210780 167096158 /nfs/dbraw/zinc/09/61/58/167096158.db2.gz RWIVKAOGZXMNOX-SSDOTTSWSA-N 0 0 181.201 2.471 50 0 in-vitro AEAARN CCC[S@@](=O)c1ccccc1 4797169 167096853 /nfs/dbraw/zinc/09/68/53/167096853.db2.gz QVRZWGALJMYTDQ-NSHDSACASA-N 0 0 168.261 2.204 50 0 AEAARN CCCc1c(O)cccc1O 1615703 167098364 /nfs/dbraw/zinc/09/83/64/167098364.db2.gz XDCMHOFEBFTMNL-UHFFFAOYSA-N 0 0 152.193 2.050 50 0 in-vitro AEAARN CCCc1cc(O)cc(O)c1 14680385 167098643 /nfs/dbraw/zinc/09/86/43/167098643.db2.gz FRNQLQRBNSSJBK-UHFFFAOYSA-N 0 0 152.193 2.050 50 0 in-vitro AEAARN CCCc1cc(Cl)nc(C)n1 20135889 167098703 /nfs/dbraw/zinc/09/87/03/167098703.db2.gz FEGACAXTXUGYEK-UHFFFAOYSA-N 0 0 170.643 2.391 50 0 in-vitro AEAARN CCCc1cc(C(=O)OC)ccc1O 2563751 167098862 /nfs/dbraw/zinc/09/88/62/167098862.db2.gz BBGUEJVSGMTLIT-UHFFFAOYSA-N 0 0 194.230 2.131 50 0 in-vitro AEAARN CCCc1cc(=S)[nH]cn1 40765392 167099719 /nfs/dbraw/zinc/09/97/19/167099719.db2.gz BGTCRADSZLEUIU-UHFFFAOYSA-N 0 0 154.238 2.092 50 0 AEAARN CCCc1cc(C(=O)OC)c(N)s1 2387668 167099941 /nfs/dbraw/zinc/09/99/41/167099941.db2.gz MPMLOEOVNAKTOS-UHFFFAOYSA-N 0 0 199.275 2.069 50 0 in-vitro AEAARN CCCc1cc(C(=O)NC)sc1C 32721900 167100089 /nfs/dbraw/zinc/10/00/89/167100089.db2.gz DFPRQNCNUZTZTA-UHFFFAOYSA-N 0 0 197.303 2.369 50 0 AEAARN CCCc1c(O)ccc(C(C)=O)c1O 157838 167100172 /nfs/dbraw/zinc/10/01/72/167100172.db2.gz QGGRBWUQXAFYEC-UHFFFAOYSA-N 0 0 194.230 2.253 50 0 AEAARN CCCc1cc(C(=O)OC)cs1 2807495 167100889 /nfs/dbraw/zinc/10/08/89/167100889.db2.gz GDABHQAPKDCNGP-UHFFFAOYSA-N 0 0 184.260 2.487 50 0 AEAARN CCCc1cc(=S)sc(N)n1 116026 167100972 /nfs/dbraw/zinc/10/09/72/167100972.db2.gz YDCLTKDZGVNKBJ-UHFFFAOYSA-N 0 0 186.305 2.407 50 0 AEAARN CCCc1cc(C(C)=O)c(O)cc1O 157780 167101092 /nfs/dbraw/zinc/10/10/92/167101092.db2.gz QROITNMNXAFHSU-UHFFFAOYSA-N 0 0 194.230 2.253 50 0 AEAARN CCCc1cc(C=O)ccc1OC 42784116 167101132 /nfs/dbraw/zinc/10/11/32/167101132.db2.gz HNBBUYGDNRWFOE-UHFFFAOYSA-N 0 0 178.231 2.460 50 0 AEAARN CCCc1cc(Cl)ncn1 26420705 167101182 /nfs/dbraw/zinc/10/11/82/167101182.db2.gz PGPZIGLZSPQJBD-UHFFFAOYSA-N 0 0 156.616 2.083 50 0 AEAARN CCCc1cc(=O)c2ccccc2[nH]1 14507406 167101349 /nfs/dbraw/zinc/10/13/49/167101349.db2.gz ASGOXASWRFTXHV-UHFFFAOYSA-N 0 0 187.242 2.481 50 0 in-vitro AEAARN CCCc1cc(OC)c(O)c(OC)c1 32162511 167101537 /nfs/dbraw/zinc/10/15/37/167101537.db2.gz YHEWWEXPVKCVFY-UHFFFAOYSA-N 0 0 196.246 2.362 50 0 endogenous,in-man AEAARN CCCc1cc(OC)c2c(c1)OCO2 2572638 167101638 /nfs/dbraw/zinc/10/16/38/167101638.db2.gz KRJIWNLPONWPOO-UHFFFAOYSA-N 0 0 194.230 2.376 50 0 in-vitro AEAARN CCCc1ccc(O)c(OC)c1 494255 167102178 /nfs/dbraw/zinc/10/21/78/167102178.db2.gz PXIKRTCSSLJURC-UHFFFAOYSA-N 0 0 166.220 2.353 50 0 endogenous,in-man AEAARN CCCc1ccc(C=O)o1 6678069 167102212 /nfs/dbraw/zinc/10/22/12/167102212.db2.gz VRUAYAKBONDNBE-UHFFFAOYSA-N 0 0 138.166 2.045 50 0 in-vitro AEAARN CCCc1ccc(O)c(C(C)=O)c1O 157848 167102406 /nfs/dbraw/zinc/10/24/06/167102406.db2.gz NMAPMZGVYBPUKX-UHFFFAOYSA-N 0 0 194.230 2.253 50 0 AEAARN CCCc1ccc(O)c(C=O)c1 39277427 167102996 /nfs/dbraw/zinc/10/29/96/167102996.db2.gz CECMKFMRWXFCND-UHFFFAOYSA-N 0 0 164.204 2.157 50 0 AEAARN CCCc1ccc(NC(C)=O)cc1O 157766 167103087 /nfs/dbraw/zinc/10/30/87/167103087.db2.gz WEIMMECSAQVSGO-UHFFFAOYSA-N 0 0 193.246 2.303 50 0 AEAARN CCCc1ccc(OC)c(O)c1 492993 167103355 /nfs/dbraw/zinc/10/33/55/167103355.db2.gz TZUORCZPIKYDQG-UHFFFAOYSA-N 0 0 166.220 2.353 50 0 in-vitro AEAARN CCCc1ccc(NC(N)=S)cc1 100291 167103380 /nfs/dbraw/zinc/10/33/80/167103380.db2.gz CCWKBXNBOGLFHK-UHFFFAOYSA-N 0 0 194.303 2.295 50 0 AEAARN CCCc1ccc(OC)c(C=O)c1 42784151 167103415 /nfs/dbraw/zinc/10/34/15/167103415.db2.gz CZEBRAWJQZXFOX-UHFFFAOYSA-N 0 0 178.231 2.460 50 0 AEAARN CCCc1ccc(O)cc1O 5649540 167104277 /nfs/dbraw/zinc/10/42/77/167104277.db2.gz DJDHQJFHXLBJNF-UHFFFAOYSA-N 0 0 152.193 2.050 50 0 in-vitro AEAARN CCCc1ccc(C(=O)OC)cc1 39318782 167104309 /nfs/dbraw/zinc/10/43/09/167104309.db2.gz RXFJHVNBEFFCJX-UHFFFAOYSA-N 0 0 178.231 2.426 50 0 AEAARN CCCc1ccc(CO)cc1 13527344 167104408 /nfs/dbraw/zinc/10/44/08/167104408.db2.gz TZZUWLNIZBCCGL-UHFFFAOYSA-N 0 0 150.221 2.131 50 0 in-vitro AEAARN CCCc1ccc(C=O)cc1 2584250 167105048 /nfs/dbraw/zinc/10/50/48/167105048.db2.gz MAUCRURSQMOFGV-UHFFFAOYSA-N 0 0 148.205 2.452 50 0 in-vitro AEAARN CCCc1ccccc1NC(N)=S 49558023 167105212 /nfs/dbraw/zinc/10/52/12/167105212.db2.gz ZMXBZOYQCPSOHQ-UHFFFAOYSA-N 0 0 194.303 2.295 50 0 in-vitro AEAARN CCCc1ccc2c(c1)OCO2 1641645 167105668 /nfs/dbraw/zinc/10/56/68/167105668.db2.gz MYEIDJPOUKASEC-UHFFFAOYSA-N 0 0 164.204 2.368 50 0 in-vitro AEAARN CCCc1cnc(C)nc1Cl 19091761 167105825 /nfs/dbraw/zinc/10/58/25/167105825.db2.gz CDBCAEDPKQHTSE-UHFFFAOYSA-N 0 0 170.643 2.391 50 0 in-vitro AEAARN CCCc1cccc(O)c1 1678995 167106003 /nfs/dbraw/zinc/10/60/03/167106003.db2.gz MPWGZBWDLMDIHO-UHFFFAOYSA-N 0 0 136.194 2.345 50 0 AEAARN CCCc1cccc(N)c1 2041348 167106034 /nfs/dbraw/zinc/10/60/34/167106034.db2.gz IPWGAPCYYMTTLT-UHFFFAOYSA-N 0 0 135.210 2.221 50 0 AEAARN CCCc1cnc(Cl)nc1 2569879 167106152 /nfs/dbraw/zinc/10/61/52/167106152.db2.gz WVPHBBSAPVBUGZ-UHFFFAOYSA-N 0 0 156.616 2.083 50 0 in-vitro AEAARN CCCc1cccc(C=O)c1 34236844 167106709 /nfs/dbraw/zinc/10/67/09/167106709.db2.gz FDKRXGOMMRLUIQ-UHFFFAOYSA-N 0 0 148.205 2.452 50 0 in-vitro AEAARN CCCc1cncnc1Cl 19091768 167107000 /nfs/dbraw/zinc/10/70/00/167107000.db2.gz XFPJNYIBYZTJES-UHFFFAOYSA-N 0 0 156.616 2.083 50 0 AEAARN CCCc1ccnc(Cl)n1 15021405 167107075 /nfs/dbraw/zinc/10/70/75/167107075.db2.gz CGLUHKKJYQSSEX-UHFFFAOYSA-N 0 0 156.616 2.083 50 0 AEAARN CCCc1ccccn1 8294957 167107203 /nfs/dbraw/zinc/10/72/03/167107203.db2.gz OIALIKXMLIAOSN-UHFFFAOYSA-N 0 0 121.183 2.034 50 0 endogenous,in-man AEAARN CCCc1ccco1 1668229 167107991 /nfs/dbraw/zinc/10/79/91/167107991.db2.gz CPLJMYOQYRCCBY-UHFFFAOYSA-N 0 0 110.156 2.232 50 0 endogenous,in-man AEAARN CCCc1cccnc1 967178 167108021 /nfs/dbraw/zinc/10/80/21/167108021.db2.gz MLAXEZHEGARMPE-UHFFFAOYSA-N 0 0 121.183 2.034 50 0 AEAARN CCCc1ccncc1C 6710643 167108037 /nfs/dbraw/zinc/10/80/37/167108037.db2.gz BEBMSCLUBWVGGA-UHFFFAOYSA-N 0 0 135.210 2.343 50 0 in-vitro AEAARN CCCc1csc(C)n1 2006568 167108065 /nfs/dbraw/zinc/10/80/65/167108065.db2.gz KPTRSWJGYUCLLM-UHFFFAOYSA-N 0 0 141.239 2.404 50 0 in-vitro AEAARN CCCc1ccncc1 8294967 167108239 /nfs/dbraw/zinc/10/82/39/167108239.db2.gz JAWZAONCXMJLFT-UHFFFAOYSA-N 0 0 121.183 2.034 50 0 AEAARN CCCc1nc(SC(C)C)n[nH]1 40050562 167108293 /nfs/dbraw/zinc/10/82/93/167108293.db2.gz KCZJXCMBVLXACH-UHFFFAOYSA-N 0 0 185.296 2.258 50 0 AEAARN CCCc1nc(C)cc(Cl)n1 8731064 167108998 /nfs/dbraw/zinc/10/89/98/167108998.db2.gz AIPSHVWZBOQGON-UHFFFAOYSA-N 0 0 170.643 2.391 50 0 in-vitro AEAARN CCCc1nc(N)sc1CC 6678357 167109348 /nfs/dbraw/zinc/10/93/48/167109348.db2.gz JGWJSBCQVNZWSA-UHFFFAOYSA-N 0 0 170.281 2.240 50 0 in-vitro AEAARN CCCc1nc2ccccc2c(=O)o1 341795 167112120 /nfs/dbraw/zinc/11/21/20/167112120.db2.gz UXLGTGPMUITKPA-UHFFFAOYSA-N 0 0 189.214 2.141 50 0 biogenic AEAARN CCCc1nc2ncccc2o1 1659644 167112299 /nfs/dbraw/zinc/11/22/99/167112299.db2.gz LEFZINYSBFEYNL-UHFFFAOYSA-N 0 0 162.192 2.175 50 0 AEAARN CCCc1nc2cc(N)ccc2o1 3883710 167112824 /nfs/dbraw/zinc/11/28/24/167112824.db2.gz WYENCKOREHAFMD-UHFFFAOYSA-N 0 0 176.219 2.363 50 0 AEAARN CCCc1nc2ccc(N)cc2o1 3883868 167113668 /nfs/dbraw/zinc/11/36/68/167113668.db2.gz MGJVXCVORIBARV-UHFFFAOYSA-N 0 0 176.219 2.363 50 0 in-vitro AEAARN CCCc1sc(C(N)=O)cc1CC 37388150 167114255 /nfs/dbraw/zinc/11/42/55/167114255.db2.gz HNSDSWBCYLVQOW-UHFFFAOYSA-N 0 0 197.303 2.362 50 0 AEAARN CCCc1nsc(Cl)n1 34361494 167115824 /nfs/dbraw/zinc/11/58/24/167115824.db2.gz NGNBDHJCQHROEK-UHFFFAOYSA-N 0 0 162.645 2.144 50 0 in-vitro AEAARN CCCc1onc(C)c1C(=O)OCC 91305344 167116635 /nfs/dbraw/zinc/11/66/35/167116635.db2.gz WAPVSAGFVAIVRD-UHFFFAOYSA-N 0 0 197.234 2.112 50 0 in-vitro AEAARN CCCn1c(C(C)C)n[nH]c1=S 6493372 167116713 /nfs/dbraw/zinc/11/67/13/167116713.db2.gz AYYGMEIWTNMKBY-UHFFFAOYSA-N 0 0 185.296 2.474 50 0 in-vitro AEAARN CCCn1c(C)cc(C=O)c1C 3284930 167117468 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/nfs/dbraw/zinc/74/95/82/167749582.db2.gz IVFJPARIJHUGPZ-UHFFFAOYSA-N 0 0 136.194 2.263 50 0 AEAARN CCc1cccc(NC(=O)N(C)C)c1 398583 167749963 /nfs/dbraw/zinc/74/99/63/167749963.db2.gz ZFBSFDYGZNPHEO-UHFFFAOYSA-N 0 0 192.262 2.343 50 0 AEAARN CCc1cccc(F)c1C=O 98210193 167750067 /nfs/dbraw/zinc/75/00/67/167750067.db2.gz IJPPJBGCNSPUFE-UHFFFAOYSA-N 0 0 152.168 2.201 50 0 in-vitro AEAARN CCc1cccc(CC)c1NN 2533959 167750218 /nfs/dbraw/zinc/75/02/18/167750218.db2.gz CKQVIJPMZIQDSK-UHFFFAOYSA-N 0 0 164.252 2.097 50 0 in-vitro AEAARN CCc1cccc2c(=O)cc[nH]c12 6294663 167750428 /nfs/dbraw/zinc/75/04/28/167750428.db2.gz YBQQVKSIRLQGQW-UHFFFAOYSA-N 0 0 173.215 2.091 50 0 in-vitro AEAARN CCc1cccc2c(N)c[nH]c12 19772511 167750479 /nfs/dbraw/zinc/75/04/79/167750479.db2.gz WPOJBUBDWBBHLB-UHFFFAOYSA-N 0 0 160.220 2.313 50 0 AEAARN CCc1ccccc1NC(=O)NC 396821 167751992 /nfs/dbraw/zinc/75/19/92/167751992.db2.gz MTHVCVVYJFSDMT-UHFFFAOYSA-N 0 0 178.235 2.000 50 0 AEAARN CCc1ccccc1OC(C)=O 2576948 167752067 /nfs/dbraw/zinc/75/20/67/167752067.db2.gz VERVERDPMMBDSS-UHFFFAOYSA-N 0 0 164.204 2.174 50 0 in-vitro AEAARN CCc1ccccc1NC(=O)N(C)C 396817 167752301 /nfs/dbraw/zinc/75/23/01/167752301.db2.gz YBOQYLOWVWSCAD-UHFFFAOYSA-N 0 0 192.262 2.343 50 0 AEAARN CCc1cnc(CC)c(Cl)n1 1672296 167757918 /nfs/dbraw/zinc/75/79/18/167757918.db2.gz OHKRYVAKYCCYNX-UHFFFAOYSA-N 0 0 170.643 2.255 50 0 AEAARN CCc1cnccc1Br 34742263 167758343 /nfs/dbraw/zinc/75/83/43/167758343.db2.gz ZSFOQETZPKDUIQ-UHFFFAOYSA-N 0 0 186.052 2.407 50 0 in-vitro AEAARN CCc1cncc(Br)c1 20358054 167758773 /nfs/dbraw/zinc/75/87/73/167758773.db2.gz POFDPNRTCRTDMQ-UHFFFAOYSA-N 0 0 186.052 2.407 50 0 in-vitro AEAARN CCc1cnc(C)nc1Cl 19091755 167758802 /nfs/dbraw/zinc/75/88/02/167758802.db2.gz RHRZSUJCSOWRHN-UHFFFAOYSA-N 0 0 156.616 2.001 50 0 in-vitro AEAARN CCc1csc(-c2c[nH]cn2)n1 98095630 167760763 /nfs/dbraw/zinc/76/07/63/167760763.db2.gz RXFWINHPQUVOEC-UHFFFAOYSA-N 0 0 179.248 2.096 50 0 AEAARN CCc1csc(Cl)n1 38855779 167761671 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45955913 167783374 /nfs/dbraw/zinc/78/33/74/167783374.db2.gz PJHJVRWXUUBDOV-UHFFFAOYSA-N 0 0 156.616 2.001 50 0 AEAARN CCc1oc(CC)c(C)c(=O)c1C 281386 167793172 /nfs/dbraw/zinc/79/31/72/167793172.db2.gz ZEIKNCDRPCIWJZ-UHFFFAOYSA-N 0 0 180.247 2.381 50 0 in-vitro AEAARN CCn1c(=N)sc2ccccc21 32190641 167795015 /nfs/dbraw/zinc/79/50/15/167795015.db2.gz JELNETBMNHYVQV-UHFFFAOYSA-N 0 0 178.260 2.202 50 0 AEAARN CCn1c(CO)cc2ccccc21 9239715 167797353 /nfs/dbraw/zinc/79/73/53/167797353.db2.gz BIACNUZHMJPWEH-UHFFFAOYSA-N 0 0 175.231 2.154 50 0 AEAARN CCn1ccnc1-c1cccc(N)c1 37471396 167804530 /nfs/dbraw/zinc/80/45/30/167804530.db2.gz GTBAGYYVDOVZTD-UHFFFAOYSA-N 0 0 187.246 2.152 50 0 in-vitro AEAARN CCn1ccc2ccc(CO)cc21 20215423 167806117 /nfs/dbraw/zinc/80/61/17/167806117.db2.gz DJKIKLARWURLJF-UHFFFAOYSA-N 0 0 175.231 2.154 50 0 AEAARN CCn1nc(-c2ccccc2)cc1N 41043628 167806897 /nfs/dbraw/zinc/80/68/97/167806897.db2.gz JNEHCCJOUCHEJJ-UHFFFAOYSA-N 0 0 187.246 2.152 50 0 AEAARN CCn1nc(N)c2c(Cl)cccc21 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CNc1cc(F)c(F)cc1F 36533421 168065195 /nfs/dbraw/zinc/06/51/95/168065195.db2.gz RJFYRQKENCUFRT-UHFFFAOYSA-N 0 0 161.126 2.146 50 0 AEAARN CNc1cc(F)ccc1F 20044972 168065603 /nfs/dbraw/zinc/06/56/03/168065603.db2.gz SAGAEZGLJJTKRE-UHFFFAOYSA-N 0 0 143.136 2.007 50 0 in-vitro AEAARN CNc1cc(Cl)ccc1OC 20048738 168065705 /nfs/dbraw/zinc/06/57/05/168065705.db2.gz ATVAZDCBTNDGJC-UHFFFAOYSA-N 0 0 171.627 2.390 50 0 in-vitro AEAARN CNc1cc(C)cc(C)c1 20053354 168065719 /nfs/dbraw/zinc/06/57/19/168065719.db2.gz NZKFECDSBHQDCQ-UHFFFAOYSA-N 0 0 135.210 2.345 50 0 in-vitro AEAARN CNc1cc(F)cc(OC2CC2)c1 95721341 168065723 /nfs/dbraw/zinc/06/57/23/168065723.db2.gz UJDZTBJTFDKNEF-UHFFFAOYSA-N 0 0 181.210 2.409 50 0 AEAARN CNc1cc(Cl)c(C)cc1N 98179018 168065738 /nfs/dbraw/zinc/06/57/38/168065738.db2.gz ZKYRHMYSUICTCH-UHFFFAOYSA-N 0 0 170.643 2.272 50 0 AEAARN CNc1cc(F)cc(F)c1 20054574 168065781 /nfs/dbraw/zinc/06/57/81/168065781.db2.gz RVLAHRBSGLXXPZ-UHFFFAOYSA-N 0 0 143.136 2.007 50 0 in-vitro AEAARN CNc1cc(Cl)c2c(c1)OCO2 12956322 168065785 /nfs/dbraw/zinc/06/57/85/168065785.db2.gz ZOFGCCNYUYQEHZ-UHFFFAOYSA-N 0 0 185.610 2.110 50 0 AEAARN CNc1ccc(-c2ccccc2)nn1 50867894 168065793 /nfs/dbraw/zinc/06/57/93/168065793.db2.gz MYOAWXCYDZAVBW-UHFFFAOYSA-N 0 0 185.230 2.185 50 0 AEAARN CNc1cccc(Br)c1 2548329 168066135 /nfs/dbraw/zinc/06/61/35/168066135.db2.gz HKOSFZXROYRVJT-UHFFFAOYSA-N 0 0 186.052 2.491 50 0 in-vitro AEAARN CNc1cccc(-c2cc[nH]n2)c1 62796864 168066170 /nfs/dbraw/zinc/06/61/70/168066170.db2.gz DZJLCXPMTFTNOT-UHFFFAOYSA-N 0 0 173.219 2.118 50 0 AEAARN CNc1cccc(C(F)(F)F)n1 44271193 168066262 /nfs/dbraw/zinc/06/62/62/168066262.db2.gz FOAUSALTDRHMLA-UHFFFAOYSA-N 0 0 176.141 2.142 50 0 in-vitro AEAARN CNc1ccc2c(C)cc(=O)oc2c1 8737704 168066452 /nfs/dbraw/zinc/06/64/52/168066452.db2.gz LKJDPYZBJFUZNS-UHFFFAOYSA-N 0 0 189.214 2.143 50 0 in-vitro AEAARN CNc1ccc2ccccc2n1 20559102 168066474 /nfs/dbraw/zinc/06/64/74/168066474.db2.gz POVSMFKXVSNGSU-UHFFFAOYSA-N 0 0 158.204 2.277 50 0 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/nfs/dbraw/zinc/14/60/99/168146099.db2.gz KRNWYBIEWUXCOB-UHFFFAOYSA-N 0 0 187.283 2.044 50 0 AEAARN COC1=NCCc2ccccc2CC1 96068444 168146417 /nfs/dbraw/zinc/14/64/17/168146417.db2.gz QKEQPZNFYNSDCI-UHFFFAOYSA-N 0 0 189.258 2.220 50 0 AEAARN COCC(=O)c1c(C)cc(C)cc1C 36193589 168149975 /nfs/dbraw/zinc/14/99/75/168149975.db2.gz BPCKAYGFVGQERV-UHFFFAOYSA-N 0 0 192.258 2.441 50 0 AEAARN COCC(=O)c1cccc(Cl)c1 34753390 168149982 /nfs/dbraw/zinc/14/99/82/168149982.db2.gz LXTKLBZRUOMROT-UHFFFAOYSA-N 0 0 184.622 2.169 50 0 in-vitro AEAARN COCC(=O)c1ccc(Cl)cc1 1557322 168149991 /nfs/dbraw/zinc/14/99/91/168149991.db2.gz DFVRECUTZCVSSA-UHFFFAOYSA-N 0 0 184.622 2.169 50 0 in-vitro AEAARN COCCC1SCCCS1 142288474 168151525 /nfs/dbraw/zinc/15/15/25/168151525.db2.gz GQRVNLYPDDGITK-UHFFFAOYSA-N 0 0 178.322 2.219 50 0 in-vitro AEAARN COCCCC(=O)c1ccc(F)cc1 37329910 168151867 /nfs/dbraw/zinc/15/18/67/168151867.db2.gz FHVFOXDMGYCEID-UHFFFAOYSA-N 0 0 196.221 2.435 50 0 in-vitro AEAARN COCCC(=O)C1CCCCC1 42436364 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/nfs/dbraw/zinc/17/18/86/168171886.db2.gz HSQFRMUKYJMRDN-UHFFFAOYSA-N 0 0 186.638 2.365 50 0 AEAARN COCCOc1cc(C)ccc1C 39644577 168171942 /nfs/dbraw/zinc/17/19/42/168171942.db2.gz ZCLGAZJQNQNTMN-UHFFFAOYSA-N 0 0 180.247 2.329 50 0 AEAARN COCCOc1ccc(Cl)cc1 70233897 168172148 /nfs/dbraw/zinc/17/21/48/168172148.db2.gz BTNUYDATKZGYGR-UHFFFAOYSA-N 0 0 186.638 2.365 50 0 AEAARN COCCSCc1cccc(N)c1 35321811 168172182 /nfs/dbraw/zinc/17/21/82/168172182.db2.gz SHIHFYYEXDXVMN-UHFFFAOYSA-N 0 0 197.303 2.148 50 0 in-vitro AEAARN COCCSc1ccc(N)cc1 37182283 168172600 /nfs/dbraw/zinc/17/26/00/168172600.db2.gz MXBPRIALOVTHRD-UHFFFAOYSA-N 0 0 183.276 2.007 50 0 in-vitro AEAARN COCCSc1ccccc1 2168529 168173817 /nfs/dbraw/zinc/17/38/17/168173817.db2.gz ONVZBVAUSAELNQ-UHFFFAOYSA-N 0 0 168.261 2.425 50 0 AEAARN COCOc1ccccc1Cl 82343597 168178049 /nfs/dbraw/zinc/17/80/49/168178049.db2.gz SMJFIELODILNDM-UHFFFAOYSA-N 0 0 172.611 2.323 50 0 AEAARN COCOc1cccc(Cl)c1 65337447 168178170 /nfs/dbraw/zinc/17/81/70/168178170.db2.gz RPSIAWQCBCDJJK-UHFFFAOYSA-N 0 0 172.611 2.323 50 0 AEAARN COCOc1ccc(F)c(Cl)c1 261493600 168178221 /nfs/dbraw/zinc/17/82/21/168178221.db2.gz FNJSYHHCZNZSTO-UHFFFAOYSA-N 0 0 190.601 2.462 50 0 AEAARN COCOc1ccc(Cl)cc1 34618167 168178302 /nfs/dbraw/zinc/17/83/02/168178302.db2.gz NRSGHNNTZOAKCP-UHFFFAOYSA-N 0 0 172.611 2.323 50 0 AEAARN COCSc1ccccc1 2166858 168178696 /nfs/dbraw/zinc/17/86/96/168178696.db2.gz QPXQVNXSQCRWEV-UHFFFAOYSA-N 0 0 154.234 2.383 50 0 in-vitro AEAARN COCOc1cc(F)ccc1Cl 261493922 168178706 /nfs/dbraw/zinc/17/87/06/168178706.db2.gz LZEWHGKHLHKQPP-UHFFFAOYSA-N 0 0 190.601 2.462 50 0 AEAARN COCOc1ccc(Cl)c(F)c1 97139012 168178943 /nfs/dbraw/zinc/17/89/43/168178943.db2.gz UYGKADZIQNEDID-UHFFFAOYSA-N 0 0 190.601 2.462 50 0 in-vitro AEAARN COC[C@@H](C)Nc1cccc(OC)c1 53172337 168182204 /nfs/dbraw/zinc/18/22/04/168182204.db2.gz OBSMKYMWVDEPQA-SECBINFHSA-N 0 0 195.262 2.142 50 0 AEAARN COC[C@@H](C)Nc1cccc(F)c1 53172241 168182280 /nfs/dbraw/zinc/18/22/80/168182280.db2.gz YODAVERZACRUGR-MRVPVSSYSA-N 0 0 183.226 2.273 50 0 AEAARN COC[C@@H](C)Nc1ccccc1F 53172276 168182824 /nfs/dbraw/zinc/18/28/24/168182824.db2.gz DLCOWQFHXZBBFG-MRVPVSSYSA-N 0 0 183.226 2.273 50 0 AEAARN COC[C@H](C)Nc1ccccc1 39260794 168189990 /nfs/dbraw/zinc/18/99/90/168189990.db2.gz HMGCMVSYMJILQV-VIFPVBQESA-N 0 0 165.236 2.133 50 0 AEAARN COC[C@H](C)Nc1ccccc1F 53172274 168190113 /nfs/dbraw/zinc/19/01/13/168190113.db2.gz DLCOWQFHXZBBFG-QMMMGPOBSA-N 0 0 183.226 2.273 50 0 AEAARN COC[C@H](C)Nc1cccc(F)c1 53172239 168190142 /nfs/dbraw/zinc/19/01/42/168190142.db2.gz YODAVERZACRUGR-QMMMGPOBSA-N 0 0 183.226 2.273 50 0 AEAARN COC[C@H](C)Nc1cccc(OC)c1 53172335 168190387 /nfs/dbraw/zinc/19/03/87/168190387.db2.gz OBSMKYMWVDEPQA-VIFPVBQESA-N 0 0 195.262 2.142 50 0 AEAARN COCc1c[nH]c2ccccc12 161907 168193113 /nfs/dbraw/zinc/19/31/13/168193113.db2.gz RJWLFBCRNXZXTJ-UHFFFAOYSA-N 0 0 161.204 2.314 50 0 in-vitro AEAARN COCc1c(N)cccc1Cl 75607137 168193477 /nfs/dbraw/zinc/19/34/77/168193477.db2.gz HEZDMBQBNPRLKS-UHFFFAOYSA-N 0 0 171.627 2.069 50 0 in-vitro AEAARN COCc1cc(C(C)=O)ccc1OC 3407151 168193706 /nfs/dbraw/zinc/19/37/06/168193706.db2.gz JAXXEGLPTVXHSQ-UHFFFAOYSA-N 0 0 194.230 2.044 50 0 in-vitro AEAARN COCc1cccc2sc(N)nc12 49509660 168194094 /nfs/dbraw/zinc/19/40/94/168194094.db2.gz JKVJADAMNCFLFD-UHFFFAOYSA-N 0 0 194.259 2.025 50 0 in-vitro AEAARN COCc1ccc(O)c2ncccc12 60166 168194269 /nfs/dbraw/zinc/19/42/69/168194269.db2.gz YNADRYIGLPRUCC-UHFFFAOYSA-N 0 0 189.214 2.087 50 0 biogenic AEAARN COCc1cc(N)ccc1Cl 36964820 168194418 /nfs/dbraw/zinc/19/44/18/168194418.db2.gz AKNSTVMTJIIGEX-UHFFFAOYSA-N 0 0 171.627 2.069 50 0 AEAARN COCc1ccc(C(C)=O)cc1 5438798 168194560 /nfs/dbraw/zinc/19/45/60/168194560.db2.gz WKGOPZYVTPKHLN-UHFFFAOYSA-N 0 0 164.204 2.036 50 0 AEAARN COCc1cc(Cl)ccc1N 86549472 168195433 /nfs/dbraw/zinc/19/54/33/168195433.db2.gz SGIIGDVPZWLERW-UHFFFAOYSA-N 0 0 171.627 2.069 50 0 in-vitro AEAARN COCc1nc2cc(Cl)ccc2[nH]1 11735012 168195933 /nfs/dbraw/zinc/19/59/33/168195933.db2.gz ZGHIOFNHZKLEIZ-UHFFFAOYSA-N 0 0 196.637 2.363 50 0 AEAARN COCc1nc2cc(C)ccc2[nH]1 5818389 168196361 /nfs/dbraw/zinc/19/63/61/168196361.db2.gz RQKDVZDASNHPNC-UHFFFAOYSA-N 0 0 176.219 2.018 50 0 in-vitro AEAARN CON[C@@H]1CCCOc2ccccc21 78210679 168201759 /nfs/dbraw/zinc/20/17/59/168201759.db2.gz XKGRWFMQDBHYOC-SNVBAGLBSA-N 0 0 193.246 2.051 50 0 in-vitro AEAARN CONC(=O)CCCC1CCCCC1 58392277 168202025 /nfs/dbraw/zinc/20/20/25/168202025.db2.gz VJZJGYLQLLNDDF-UHFFFAOYSA-N 0 0 199.294 2.415 50 0 AEAARN CON[C@H](C)c1ccccc1C 132911779 168202542 /nfs/dbraw/zinc/20/25/42/168202542.db2.gz FCWFJAMHXDYEKJ-SECBINFHSA-N 0 0 165.236 2.207 50 0 in-vitro AEAARN COP(=O)(C[Si](C)(C)C)OC 170159305 168202707 /nfs/dbraw/zinc/20/27/07/168202707.db2.gz QBHFBIHXALNDCB-UHFFFAOYSA-N 0 0 196.259 2.350 50 0 AEAARN CON[C@@H](C)c1ccccc1C 132911983 168202827 /nfs/dbraw/zinc/20/28/27/168202827.db2.gz FCWFJAMHXDYEKJ-VIFPVBQESA-N 0 0 165.236 2.207 50 0 in-vitro AEAARN CON[C@H]1CCCOc2ccccc21 78210680 168202877 /nfs/dbraw/zinc/20/28/77/168202877.db2.gz XKGRWFMQDBHYOC-JTQLQIEISA-N 0 0 193.246 2.051 50 0 in-vitro AEAARN COP(=O)(OC)C([N+]#N)=C(C)[O-] 38251634 168203193 /nfs/dbraw/zinc/20/31/93/168203193.db2.gz SQHSJJGGWYIFCD-UHFFFAOYSA-O 0 0 193.119 2.072 50 0 in-vitro AEAARN CO[C@@H](C)c1nc2ccccc2[nH]1 95923613 168204305 /nfs/dbraw/zinc/20/43/05/168204305.db2.gz SCNIZJJJBSCYAV-ZETCQYMHSA-N 0 0 176.219 2.270 50 0 AEAARN CO[C@@H]1/C=C\C=C/C/C=C\C1 101051074 168204681 /nfs/dbraw/zinc/20/46/81/168204681.db2.gz JDWXRRQIRRLYHH-LQQBFWAQSA-N 0 0 150.221 2.464 50 0 AEAARN CO[C@@H]1CCC[C@@H]2[C@H](C)[C@]12C 216361677 168205270 /nfs/dbraw/zinc/20/52/70/168205270.db2.gz OFORFRANHRGUFV-JLIMGVALSA-N 0 0 154.253 2.458 50 0 AEAARN CO[C@@H]1CC=C(C)CC1 45070938 168205469 /nfs/dbraw/zinc/20/54/69/168205469.db2.gz ACCCOWUHBNTLLK-MRVPVSSYSA-N 0 0 126.199 2.132 50 0 AEAARN CO[C@@H]1CCC[C@@H]2[C@@H](C)[C@]12C 101137952 168205628 /nfs/dbraw/zinc/20/56/28/168205628.db2.gz OFORFRANHRGUFV-KYXWUPHJSA-N 0 0 154.253 2.458 50 0 AEAARN CO[C@@H]1CCC(C)=C1Br 34480247 168205665 /nfs/dbraw/zinc/20/56/65/168205665.db2.gz YVHDETWPWHMIHA-ZCFIWIBFSA-N 0 0 191.068 2.464 50 0 AEAARN CO[C@@H]1CCC[C@@H](C)C1 19230177 168206269 /nfs/dbraw/zinc/20/62/69/168206269.db2.gz YCPDYLJKHHAUBS-HTQZYQBOSA-N 0 0 128.215 2.212 50 0 in-vitro AEAARN CO[C@@H]1CCCC=C1Br 43199073 168206311 /nfs/dbraw/zinc/20/63/11/168206311.db2.gz FPAXROPSIFIQFV-SSDOTTSWSA-N 0 0 191.068 2.464 50 0 AEAARN CO[C@@H]1CCC[C@H](C)C1 19230179 168206788 /nfs/dbraw/zinc/20/67/88/168206788.db2.gz YCPDYLJKHHAUBS-JGVFFNPUSA-N 0 0 128.215 2.212 50 0 in-vitro AEAARN CO[C@@H]1Cc2ccccc2N[C@H]1C 242750320 168210809 /nfs/dbraw/zinc/21/08/09/168210809.db2.gz ZLLKJTICCVIFQN-GZMMTYOYSA-N 0 0 177.247 2.058 50 0 AEAARN CO[C@@H]1Cc2ccccc2N[C@@H]1C 242750323 168210907 /nfs/dbraw/zinc/21/09/07/168210907.db2.gz ZLLKJTICCVIFQN-LDYMZIIASA-N 0 0 177.247 2.058 50 0 AEAARN CO[C@@](C)(C(C)=O)c1ccccc1 3132820 168212230 /nfs/dbraw/zinc/21/22/30/168212230.db2.gz AZHDCBGTABNQQV-NSHDSACASA-N 0 0 178.231 2.137 50 0 AEAARN CO[C@@](C)(c1ccccc1)C(C)(C)O 393463 168212873 /nfs/dbraw/zinc/21/28/73/168212873.db2.gz CTXWOPTUGKPLRO-LBPRGKRZSA-N 0 0 194.274 2.319 50 0 AEAARN CO[C@H](C)c1nc2ccccc2[nH]1 95923614 168213800 /nfs/dbraw/zinc/21/38/00/168213800.db2.gz SCNIZJJJBSCYAV-SSDOTTSWSA-N 0 0 176.219 2.270 50 0 AEAARN CO[C@H]1/C=C\C=C/C/C=C\C1 101051068 168214787 /nfs/dbraw/zinc/21/47/87/168214787.db2.gz JDWXRRQIRRLYHH-LVBKAENPSA-N 0 0 150.221 2.464 50 0 AEAARN CO[C@H]1CC=C(C)CC1 45070937 168214815 /nfs/dbraw/zinc/21/48/15/168214815.db2.gz ACCCOWUHBNTLLK-QMMMGPOBSA-N 0 0 126.199 2.132 50 0 AEAARN CO[C@H]1CCCC=C1Br 43199074 168215261 /nfs/dbraw/zinc/21/52/61/168215261.db2.gz FPAXROPSIFIQFV-ZETCQYMHSA-N 0 0 191.068 2.464 50 0 AEAARN CO[C@H]1CCC(C)=C1Br 34480249 168215404 /nfs/dbraw/zinc/21/54/04/168215404.db2.gz YVHDETWPWHMIHA-LURJTMIESA-N 0 0 191.068 2.464 50 0 AEAARN CO[C@H]1CCC[C@@H](C)C1 19230178 168216997 /nfs/dbraw/zinc/21/69/97/168216997.db2.gz YCPDYLJKHHAUBS-SFYZADRCSA-N 0 0 128.215 2.212 50 0 in-vitro AEAARN CO[C@H]1CCC[C@]2(C)C[C@H]12 43761697 168216999 /nfs/dbraw/zinc/21/69/99/168216999.db2.gz QZXZUAYLHDQEQQ-HRDYMLBCSA-N 0 0 140.226 2.212 50 0 AEAARN CO[C@H]1CCC[C@H](C)C1 19230180 168217254 /nfs/dbraw/zinc/21/72/54/168217254.db2.gz YCPDYLJKHHAUBS-YUMQZZPRSA-N 0 0 128.215 2.212 50 0 in-vitro AEAARN CO[C@H]1Cc2ccccc2N[C@H]1C 242750322 168219991 /nfs/dbraw/zinc/21/99/91/168219991.db2.gz ZLLKJTICCVIFQN-KWQFWETISA-N 0 0 177.247 2.058 50 0 AEAARN CO[C@H]1Cc2ccccc2N[C@@H]1C 242750321 168220522 /nfs/dbraw/zinc/22/05/22/168220522.db2.gz ZLLKJTICCVIFQN-KCJUWKMLSA-N 0 0 177.247 2.058 50 0 AEAARN CO[C@](C)(C(C)=O)c1ccccc1 3132821 168222077 /nfs/dbraw/zinc/22/20/77/168222077.db2.gz AZHDCBGTABNQQV-LLVKDONJSA-N 0 0 178.231 2.137 50 0 AEAARN CO[C@](C)(c1ccccc1)C(C)(C)O 393462 168222305 /nfs/dbraw/zinc/22/23/05/168222305.db2.gz CTXWOPTUGKPLRO-GFCCVEGCSA-N 0 0 194.274 2.319 50 0 AEAARN COc1c(C)cccc1C(C)=O 1678790 168223088 /nfs/dbraw/zinc/22/30/88/168223088.db2.gz ZNGYDDNTJSOJAP-UHFFFAOYSA-N 0 0 164.204 2.206 50 0 in-vitro AEAARN COc1c(C)cc(C=O)c(C)c1C 3847643 168223159 /nfs/dbraw/zinc/22/31/59/168223159.db2.gz RMFKBXSYAGJVQR-UHFFFAOYSA-N 0 0 178.231 2.433 50 0 AEAARN COc1c(C)cc(Cl)cc1N 71496662 168223207 /nfs/dbraw/zinc/22/32/07/168223207.db2.gz WCDZXLZOFWWVQJ-UHFFFAOYSA-N 0 0 171.627 2.239 50 0 AEAARN COc1c(C)cc(O)cc1C 15119445 168223331 /nfs/dbraw/zinc/22/33/31/168223331.db2.gz OLIKAMRJNPUECN-UHFFFAOYSA-N 0 0 152.193 2.018 50 0 AEAARN COc1c(C)cc(C)cc1C=O 8548876 168223478 /nfs/dbraw/zinc/22/34/78/168223478.db2.gz BAFJEFNETRXGGT-UHFFFAOYSA-N 0 0 164.204 2.125 50 0 in-vitro AEAARN COc1c(C)cc(C=O)cc1C 2581169 168223579 /nfs/dbraw/zinc/22/35/79/168223579.db2.gz SNIGEINPLSDHBQ-UHFFFAOYSA-N 0 0 164.204 2.125 50 0 in-vitro AEAARN COc1c(C)cc(N)c(C)c1C 34348493 168223700 /nfs/dbraw/zinc/22/37/00/168223700.db2.gz GQHIURVYQWJLSL-UHFFFAOYSA-N 0 0 165.236 2.203 50 0 AEAARN COc1c(C)cccc1C 1691296 168223783 /nfs/dbraw/zinc/22/37/83/168223783.db2.gz GFNZJAUVJCGWLW-UHFFFAOYSA-N 0 0 136.194 2.312 50 0 in-vitro AEAARN COc1c(C)nc(C2CC2)nc1Cl 238854515 168223908 /nfs/dbraw/zinc/22/39/08/168223908.db2.gz ODAZCJGPBUVQPU-UHFFFAOYSA-N 0 0 198.653 2.324 50 0 in-vitro AEAARN COc1c(N)cc(C(C)(C)C)cc1N 2509886 168224605 /nfs/dbraw/zinc/22/46/05/168224605.db2.gz SDOPSILBEXNRPI-UHFFFAOYSA-N 0 0 194.278 2.157 50 0 AEAARN COc1c(F)ccc(C)c1F 2574956 168224793 /nfs/dbraw/zinc/22/47/93/168224793.db2.gz ZOVHZEAOMNTVFB-UHFFFAOYSA-N 0 0 158.147 2.282 50 0 in-vitro AEAARN COc1c(CO)ccc2ccccc12 403482 168224804 /nfs/dbraw/zinc/22/48/04/168224804.db2.gz UZGZPQGJNHDHKO-UHFFFAOYSA-N 0 0 188.226 2.341 50 0 in-vitro AEAARN COc1c(F)cc(O)cc1Cl 38529646 168224852 /nfs/dbraw/zinc/22/48/52/168224852.db2.gz GHNZALBLIAFCPB-UHFFFAOYSA-N 0 0 176.574 2.193 50 0 AEAARN COc1c(Cl)cc(F)cc1C=O 39393248 168224926 /nfs/dbraw/zinc/22/49/26/168224926.db2.gz LUCYVSMQRYCVHN-UHFFFAOYSA-N 0 0 188.585 2.300 50 0 AEAARN COc1c(Cl)cccc1C=O 40448376 168224931 /nfs/dbraw/zinc/22/49/31/168224931.db2.gz KAVGGMKKDUTMJP-UHFFFAOYSA-N 0 0 170.595 2.161 50 0 in-vitro AEAARN COc1c(Cl)ccnc1C 39038289 168224938 /nfs/dbraw/zinc/22/49/38/168224938.db2.gz RYGXNMUVOHCPBF-UHFFFAOYSA-N 0 0 157.600 2.052 50 0 in-vitro AEAARN COc1c(F)c(F)c(F)c(F)c1F 1583745 168225000 /nfs/dbraw/zinc/22/50/00/168225000.db2.gz ZRQUIRABLIQJRI-UHFFFAOYSA-N 0 0 198.090 2.391 50 0 AEAARN COc1c(N)cccc1C(F)(F)F 16159330 168225163 /nfs/dbraw/zinc/22/51/63/168225163.db2.gz QOMZMKOUJOLVKC-UHFFFAOYSA-N 0 0 191.152 2.296 50 0 AEAARN COc1c(Cl)ccc(C=O)c1F 91251995 168225197 /nfs/dbraw/zinc/22/51/97/168225197.db2.gz LFDRRVSSSZUDJD-UHFFFAOYSA-N 0 0 188.585 2.300 50 0 in-vitro AEAARN COc1c(F)cc(C(C)=O)cc1F 2560144 168225397 /nfs/dbraw/zinc/22/53/97/168225397.db2.gz OUJZNFJFMAKGMS-UHFFFAOYSA-N 0 0 186.157 2.176 50 0 AEAARN COc1c(N)cccc1C(C)C 14986248 168225480 /nfs/dbraw/zinc/22/54/80/168225480.db2.gz RXCDLZYADCEBFO-UHFFFAOYSA-N 0 0 165.236 2.401 50 0 in-vitro AEAARN COc1c(F)cc(F)cc1F 2382169 168225494 /nfs/dbraw/zinc/22/54/94/168225494.db2.gz ZLRIBYUOFAKHEF-UHFFFAOYSA-N 0 0 162.110 2.113 50 0 in-vitro AEAARN COc1c(Cl)cc(C)cc1C=O 42784143 168225526 /nfs/dbraw/zinc/22/55/26/168225526.db2.gz NYSLYFRBGINRNI-UHFFFAOYSA-N 0 0 184.622 2.470 50 0 AEAARN COc1c(F)ccc(F)c1F 2382167 168225628 /nfs/dbraw/zinc/22/56/28/168225628.db2.gz MLDVKASVEXYFKX-UHFFFAOYSA-N 0 0 162.110 2.113 50 0 AEAARN COc1c(Cl)ccnc1Cl 95346844 168225634 /nfs/dbraw/zinc/22/56/34/168225634.db2.gz RTLLDGMXZMTOLG-UHFFFAOYSA-N 0 0 178.018 2.397 50 0 AEAARN COc1c(F)cccc1Cl 2382266 168225651 /nfs/dbraw/zinc/22/56/51/168225651.db2.gz QASFEHCRPLPGES-UHFFFAOYSA-N 0 0 160.575 2.488 50 0 AEAARN COc1c(F)cc(N)cc1Cl 38529567 168225661 /nfs/dbraw/zinc/22/56/61/168225661.db2.gz OUELVPNQPLAKHJ-UHFFFAOYSA-N 0 0 175.590 2.070 50 0 AEAARN COc1c(Cl)cnc2[nH]ccc12 14401163 168225688 /nfs/dbraw/zinc/22/56/88/168225688.db2.gz WMZGULOGDLMSBF-UHFFFAOYSA-N 0 0 182.610 2.225 50 0 in-vitro AEAARN COc1c(F)ccc(C(C)=O)c1F 2579308 168225715 /nfs/dbraw/zinc/22/57/15/168225715.db2.gz KTZOZLGEZVDGMS-UHFFFAOYSA-N 0 0 186.157 2.176 50 0 AEAARN COc1c(F)cc(C=O)cc1Cl 2527786 168225928 /nfs/dbraw/zinc/22/59/28/168225928.db2.gz HILNMKBXNYUXIJ-UHFFFAOYSA-N 0 0 188.585 2.300 50 0 in-vitro AEAARN COc1c(Cl)ccc(N)c1F 91252319 168226001 /nfs/dbraw/zinc/22/60/01/168226001.db2.gz ICWULCQRXSKPBC-UHFFFAOYSA-N 0 0 175.590 2.070 50 0 AEAARN COc1c(F)c(F)cc(F)c1F 406983 168226081 /nfs/dbraw/zinc/22/60/81/168226081.db2.gz AXCOCGJDERQVDK-UHFFFAOYSA-N 0 0 180.100 2.252 50 0 in-vitro AEAARN COc1c(F)cccc1C(C)=O 36533648 168226171 /nfs/dbraw/zinc/22/61/71/168226171.db2.gz XWKGHXBPAPLVPW-UHFFFAOYSA-N 0 0 168.167 2.037 50 0 in-vitro AEAARN COc1cc(-c2ccccc2)on1 507533 168226689 /nfs/dbraw/zinc/22/66/89/168226689.db2.gz NSCBMBLDRBRNFA-UHFFFAOYSA-N 0 0 175.187 2.350 50 0 AEAARN COc1cc(-n2cccc2)ccc1N 41054370 168226932 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168228847 /nfs/dbraw/zinc/22/88/47/168228847.db2.gz WFZCSVQVJUMZBG-UHFFFAOYSA-N 0 0 151.209 2.214 50 0 AEAARN COc1cc(C(C)=O)cc(C)c1OC 3048144 168229084 /nfs/dbraw/zinc/22/90/84/168229084.db2.gz AAJMKJQJIZCONC-UHFFFAOYSA-N 0 0 194.230 2.215 50 0 AEAARN COc1cc(C(F)(F)F)ccc1N 2528356 168229148 /nfs/dbraw/zinc/22/91/48/168229148.db2.gz LWKZYZZCYQWRTJ-UHFFFAOYSA-N 0 0 191.152 2.296 50 0 in-vitro AEAARN COc1cc(C)c(C=O)c(C)c1C 342519 168229180 /nfs/dbraw/zinc/22/91/80/168229180.db2.gz BTOFIDLWQJCUJG-UHFFFAOYSA-N 0 0 178.231 2.433 50 0 in-vitro AEAARN COc1cc(C(C)=O)ccc1C 14488648 168229196 /nfs/dbraw/zinc/22/91/96/168229196.db2.gz SZYKDYIBUSNYRS-UHFFFAOYSA-N 0 0 164.204 2.206 50 0 in-vitro AEAARN COc1cc(C)c(C(C)=O)c(OC)c1 2172372 168229214 /nfs/dbraw/zinc/22/92/14/168229214.db2.gz IFYYUIYMLCRVNB-UHFFFAOYSA-N 0 0 194.230 2.215 50 0 AEAARN COc1cc(C(C)=O)cc(C(C)=O)c1 5884308 168229308 /nfs/dbraw/zinc/22/93/08/168229308.db2.gz MQWOVRDXAJUQFQ-UHFFFAOYSA-N 0 0 192.214 2.100 50 0 AEAARN 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SDRPJIGNSNYAJY-UHFFFAOYSA-N 0 0 192.243 2.214 50 0 AEAARN COc1ccc2scnc2c1 45238183 168266103 /nfs/dbraw/zinc/26/61/03/168266103.db2.gz PNJKZDLZKILFNF-UHFFFAOYSA-N 0 0 165.217 2.305 50 0 in-vitro AEAARN COc1ccc2cnc(Cl)nc2c1 79065372 168266123 /nfs/dbraw/zinc/26/61/23/168266123.db2.gz AYOXOMXNWRXDGY-UHFFFAOYSA-N 0 0 194.621 2.292 50 0 in-vitro AEAARN COc1ccc2nccc(Cl)c2n1 71611163 168266129 /nfs/dbraw/zinc/26/61/29/168266129.db2.gz OPAVZRJSEDSFMQ-UHFFFAOYSA-N 0 0 194.621 2.292 50 0 in-vitro AEAARN COc1ccc2occ(C=O)c2c1 82398925 168266130 /nfs/dbraw/zinc/26/61/30/168266130.db2.gz CQHIEQIPGGRHID-UHFFFAOYSA-N 0 0 176.171 2.254 50 0 AEAARN COc1cccc(-c2cc[nH]n2)c1 2388330 168266131 /nfs/dbraw/zinc/26/61/31/168266131.db2.gz JAZQIOZMPNVSII-UHFFFAOYSA-N 0 0 174.203 2.085 50 0 in-vitro AEAARN COc1ccc2onc(Cl)c2c1 34559490 168266135 /nfs/dbraw/zinc/26/61/35/168266135.db2.gz WWUNEEPZIRSXPD-UHFFFAOYSA-N 0 0 183.594 2.490 50 0 AEAARN COc1ccc2oc(C=O)cc2c1 2015317 168266137 /nfs/dbraw/zinc/26/61/37/168266137.db2.gz OPAYERWEZXLSFC-UHFFFAOYSA-N 0 0 176.171 2.254 50 0 in-vitro AEAARN COc1cccc(-c2ccccn2)n1 32222765 168266236 /nfs/dbraw/zinc/26/62/36/168266236.db2.gz ZYJZKPCXIIAKKJ-UHFFFAOYSA-N 0 0 186.214 2.152 50 0 in-vitro AEAARN COc1ccc2nc(C=O)sc2c1 34328207 168266281 /nfs/dbraw/zinc/26/62/81/168266281.db2.gz OKHUCLUQYGGJFA-UHFFFAOYSA-N 0 0 193.227 2.117 50 0 in-vitro AEAARN COc1cccc(-c2ccno2)c1 83137517 168266346 /nfs/dbraw/zinc/26/63/46/168266346.db2.gz FDZRTKRNZFFBEC-UHFFFAOYSA-N 0 0 175.187 2.350 50 0 AEAARN COc1ccc2oc(=O)cc(C)c2c1 58048 168266371 /nfs/dbraw/zinc/26/63/71/168266371.db2.gz KNGPIBWCWOQBEK-UHFFFAOYSA-N 0 0 190.198 2.110 50 0 biogenic,in-vitro AEAARN COc1ccc2ccoc2c1 33822813 168266381 /nfs/dbraw/zinc/26/63/81/168266381.db2.gz ASYKSLFXWMWVIU-UHFFFAOYSA-N 0 0 148.161 2.441 50 0 in-vitro AEAARN COc1ccc2nc(C=O)ccc2c1 1526677 168266395 /nfs/dbraw/zinc/26/63/95/168266395.db2.gz AYIIFDAAXPMDAG-UHFFFAOYSA-N 0 0 187.198 2.056 50 0 in-vitro AEAARN COc1ccc2[nH]c(Cl)nc2c1 4807325 168266448 /nfs/dbraw/zinc/26/64/48/168266448.db2.gz FMDGYQOERIOABX-UHFFFAOYSA-N 0 0 182.610 2.225 50 0 in-vitro AEAARN COc1ccc2ncc(C=O)cc2c1 32099246 168266474 /nfs/dbraw/zinc/26/64/74/168266474.db2.gz XUZDZJCVUKXINT-UHFFFAOYSA-N 0 0 187.198 2.056 50 0 AEAARN COc1cccc(-c2c[nH]c(C)n2)c1 32558401 168266526 /nfs/dbraw/zinc/26/65/26/168266526.db2.gz LSJZXTREJWBYFZ-UHFFFAOYSA-N 0 0 188.230 2.394 50 0 AEAARN COc1ccc2ncc(Cl)nc2c1 77031703 168266568 /nfs/dbraw/zinc/26/65/68/168266568.db2.gz WJDJKCAURKUNNC-UHFFFAOYSA-N 0 0 194.621 2.292 50 0 AEAARN COc1ccc2nc(N)c(C)cc2c1 32099234 168266622 /nfs/dbraw/zinc/26/66/22/168266622.db2.gz SSTMAHSBGVTIPV-UHFFFAOYSA-N 0 0 188.230 2.134 50 0 in-vitro AEAARN COc1cccc(-c2cnco2)c1 22115560 168266627 /nfs/dbraw/zinc/26/66/27/168266627.db2.gz FNLMSLDMHJZTKS-UHFFFAOYSA-N 0 0 175.187 2.350 50 0 AEAARN COc1ccc2oc(C)nc2c1 402568 168266645 /nfs/dbraw/zinc/26/66/45/168266645.db2.gz WCXSVOWHNXWHRT-UHFFFAOYSA-N 0 0 163.176 2.145 50 0 AEAARN COc1ccc2nc(Cl)cnc2c1 39268604 168266753 /nfs/dbraw/zinc/26/67/53/168266753.db2.gz SXUWYCHACCYVMS-UHFFFAOYSA-N 0 0 194.621 2.292 50 0 AEAARN COc1ccc2ncccc2c1 391176 168266762 /nfs/dbraw/zinc/26/67/62/168266762.db2.gz HFDLDPJYCIEXJP-UHFFFAOYSA-N 0 0 159.188 2.243 50 0 in-vitro AEAARN COc1ccc2nc(Cl)ncc2c1 79065362 168266773 /nfs/dbraw/zinc/26/67/73/168266773.db2.gz NKHDIWOWDNCSLS-UHFFFAOYSA-N 0 0 194.621 2.292 50 0 AEAARN COc1cccc(-c2cnccn2)c1 12357057 168266781 /nfs/dbraw/zinc/26/67/81/168266781.db2.gz FFKZZCMVJFZYQQ-UHFFFAOYSA-N 0 0 186.214 2.152 50 0 AEAARN COc1ccc2ncc(F)cc2c1 85436266 168266798 /nfs/dbraw/zinc/26/67/98/168266798.db2.gz LEJRFUDTXRWNFQ-UHFFFAOYSA-N 0 0 177.178 2.383 50 0 AEAARN COc1ccc2ccncc2c1 16125153 168266807 /nfs/dbraw/zinc/26/68/07/168266807.db2.gz PNNUXNXZDJVGSB-UHFFFAOYSA-N 0 0 159.188 2.243 50 0 in-vitro AEAARN COc1ccc2ncnc(Cl)c2c1 26894455 168266834 /nfs/dbraw/zinc/26/68/34/168266834.db2.gz MREJJMASIQVOTH-UHFFFAOYSA-N 0 0 194.621 2.292 50 0 in-vitro AEAARN COc1cccc(-c2noc(C)n2)c1 6730260 168266856 /nfs/dbraw/zinc/26/68/56/168266856.db2.gz VNTOYRZCWLFMCC-UHFFFAOYSA-N 0 0 190.202 2.054 50 0 AEAARN COc1ccc2nc(C)oc2c1 394221 168266970 /nfs/dbraw/zinc/26/69/70/168266970.db2.gz IMRVVUQHPUZLSC-UHFFFAOYSA-N 0 0 163.176 2.145 50 0 in-vitro AEAARN COc1ccc2ncsc2c1 2575840 168267008 /nfs/dbraw/zinc/26/70/08/168267008.db2.gz AHOIGFLSEXUWNV-UHFFFAOYSA-N 0 0 165.217 2.305 50 0 in-vitro AEAARN COc1ccc2[nH]c(SC)nc2c1 365940 168267011 /nfs/dbraw/zinc/26/70/11/168267011.db2.gz PWMHKUVMHMOAIF-UHFFFAOYSA-N 0 0 194.259 2.293 50 0 AEAARN COc1ccc2nc(F)sc2c1 238381112 168267031 /nfs/dbraw/zinc/26/70/31/168267031.db2.gz JPYANPPDYUKYAS-UHFFFAOYSA-N 0 0 183.207 2.444 50 0 AEAARN COc1ccc2oc(Cl)nc2c1 36459146 168267046 /nfs/dbraw/zinc/26/70/46/168267046.db2.gz BRENVJPPZRBCPU-UHFFFAOYSA-N 0 0 183.594 2.490 50 0 AEAARN COc1ccc2occc2c1 1744453 168267073 /nfs/dbraw/zinc/26/70/73/168267073.db2.gz JJXPTUWJVQUHKN-UHFFFAOYSA-N 0 0 148.161 2.441 50 0 in-vitro AEAARN COc1cccc(-c2cccnc2)n1 47214163 168267170 /nfs/dbraw/zinc/26/71/70/168267170.db2.gz ZQLPJEWNYQZNSW-UHFFFAOYSA-N 0 0 186.214 2.152 50 0 AEAARN COc1cccc(C)c1C(C)=O 14488645 168267349 /nfs/dbraw/zinc/26/73/49/168267349.db2.gz WCOFWOOVCLIIFJ-UHFFFAOYSA-N 0 0 164.204 2.206 50 0 AEAARN COc1cccc(C=O)c1OC(C)C 3887543 168267521 /nfs/dbraw/zinc/26/75/21/168267521.db2.gz JRUKQVINIBATNZ-UHFFFAOYSA-N 0 0 194.230 2.295 50 0 AEAARN COc1cccc(C)c1F 34129717 168267672 /nfs/dbraw/zinc/26/76/72/168267672.db2.gz LROWUYGECBEDHR-UHFFFAOYSA-N 0 0 140.157 2.143 50 0 in-vitro AEAARN COc1cccc(CCCCO)c1 1765779 168267709 /nfs/dbraw/zinc/26/77/09/168267709.db2.gz KUHUEWFPQOHLAB-UHFFFAOYSA-N 0 0 180.247 2.010 50 0 AEAARN COc1cccc(/C=C(/C)[N+](=O)[O-])c1 16136477 168267931 /nfs/dbraw/zinc/26/79/31/168267931.db2.gz RTHJCENCGDYCIY-VURMDHGXSA-N 0 0 193.202 2.333 50 0 AEAARN COc1cccc(C)c1OC 388105 168267934 /nfs/dbraw/zinc/26/79/34/168267934.db2.gz WMXFNCKPYCAIQW-UHFFFAOYSA-N 0 0 152.193 2.012 50 0 in-vitro AEAARN COc1cccc(C)c1 1693360 168267961 /nfs/dbraw/zinc/26/79/61/168267961.db2.gz OSIGJGFTADMDOB-UHFFFAOYSA-N 0 0 122.167 2.004 50 0 in-vitro AEAARN COc1cccc(C2CC(=O)C2)c1 72266318 168268016 /nfs/dbraw/zinc/26/80/16/168268016.db2.gz IPWMCQQBNNYEBE-UHFFFAOYSA-N 0 0 176.215 2.142 50 0 AEAARN COc1cccc(C(F)(F)F)c1N 34622342 168268077 /nfs/dbraw/zinc/26/80/77/168268077.db2.gz GSJOHUUGUAFHKG-UHFFFAOYSA-N 0 0 191.152 2.296 50 0 in-vitro AEAARN COc1cccc(C(C)C)n1 22009746 168268116 /nfs/dbraw/zinc/26/81/16/168268116.db2.gz PPYRIPJLBOJUNH-UHFFFAOYSA-N 0 0 151.209 2.214 50 0 in-vitro AEAARN COc1cccc(C(=O)C2CC2)c1 2514265 168268157 /nfs/dbraw/zinc/26/81/57/168268157.db2.gz DRJNYGMCZQPJDC-UHFFFAOYSA-N 0 0 176.215 2.288 50 0 in-vitro AEAARN COc1cccc(CC(=O)C2CC2)c1 38126532 168268209 /nfs/dbraw/zinc/26/82/09/168268209.db2.gz HTXAACPNDIKMJJ-UHFFFAOYSA-N 0 0 190.242 2.217 50 0 in-vitro AEAARN COc1cccc(C(C)=O)c1F 39072360 168268439 /nfs/dbraw/zinc/26/84/39/168268439.db2.gz CYWINEAOQMFOBH-UHFFFAOYSA-N 0 0 168.167 2.037 50 0 in-vitro AEAARN COc1cccc(C=O)c1Cl 4541877 168268467 /nfs/dbraw/zinc/26/84/67/168268467.db2.gz XKLMLKSXPIITAL-UHFFFAOYSA-N 0 0 170.595 2.161 50 0 in-vitro AEAARN COc1cccc(Br)c1 164414 168268469 /nfs/dbraw/zinc/26/84/69/168268469.db2.gz PLDWAJLZAAHOGG-UHFFFAOYSA-N 0 0 187.036 2.458 50 0 in-vitro AEAARN COc1cccc(C)c1C 1722873 168268477 /nfs/dbraw/zinc/26/84/77/168268477.db2.gz BLMBNEVGYRXFNA-UHFFFAOYSA-N 0 0 136.194 2.312 50 0 in-vitro AEAARN COc1cccc(C(F)(F)F)n1 38537564 168268564 /nfs/dbraw/zinc/26/85/64/168268564.db2.gz VBEYJZVICNLLDA-UHFFFAOYSA-N 0 0 177.125 2.109 50 0 in-vitro AEAARN COc1cccc(NC(C)=S)c1 71773941 168268790 /nfs/dbraw/zinc/26/87/90/168268790.db2.gz UMROHKYQRNMQOP-UHFFFAOYSA-N 0 0 181.260 2.454 50 0 AEAARN COc1cccc(Cl)c1 388368 168269085 /nfs/dbraw/zinc/26/90/85/168269085.db2.gz YUKILTJWFRTXGB-UHFFFAOYSA-N 0 0 142.585 2.349 50 0 in-vitro AEAARN COc1cccc(Cl)c1F 2382264 168269174 /nfs/dbraw/zinc/26/91/74/168269174.db2.gz CVFVXCYDOOGQCJ-UHFFFAOYSA-N 0 0 160.575 2.488 50 0 in-vitro AEAARN COc1cccc(NC(=O)C(C)C)c1 5284470 168269474 /nfs/dbraw/zinc/26/94/74/168269474.db2.gz KMKVLNCVPSSCDL-UHFFFAOYSA-N 0 0 193.246 2.290 50 0 AEAARN COc1cccc(F)c1Cl 21304493 168269703 /nfs/dbraw/zinc/26/97/03/168269703.db2.gz HJWRNOKDBGWGMF-UHFFFAOYSA-N 0 0 160.575 2.488 50 0 in-vitro AEAARN COc1cccc(Cl)c1O 6019116 168269744 /nfs/dbraw/zinc/26/97/44/168269744.db2.gz TZALXFCHDRHZMO-UHFFFAOYSA-N 0 0 158.584 2.054 50 0 in-vitro AEAARN COc1cccc(N)c1C(F)(F)F 34142285 168269812 /nfs/dbraw/zinc/26/98/12/168269812.db2.gz PBJBDVWRFMTPOI-UHFFFAOYSA-N 0 0 191.152 2.296 50 0 AEAARN COc1cccc(F)c1C(C)=O 2567360 168269834 /nfs/dbraw/zinc/26/98/34/168269834.db2.gz POHCKHGBDOTACV-UHFFFAOYSA-N 0 0 168.167 2.037 50 0 AEAARN COc1cccc(NC(=O)C2CC2)c1 512442 168269966 /nfs/dbraw/zinc/26/99/66/168269966.db2.gz IHZDWXCMDCNMRB-UHFFFAOYSA-N 0 0 191.230 2.044 50 0 AEAARN COc1cccc(Cl)c1OC 2014171 168270025 /nfs/dbraw/zinc/27/00/25/168270025.db2.gz JVCXXMPHTZGGNV-UHFFFAOYSA-N 0 0 172.611 2.357 50 0 in-vitro AEAARN COc1cccc(F)c1C 34111854 168270030 /nfs/dbraw/zinc/27/00/30/168270030.db2.gz OKQSKCBILCDERK-UHFFFAOYSA-N 0 0 140.157 2.143 50 0 AEAARN COc1cccc(Cl)c1C=O 20079312 168270115 /nfs/dbraw/zinc/27/01/15/168270115.db2.gz UHXUZNJCLHADGD-UHFFFAOYSA-N 0 0 170.595 2.161 50 0 in-vitro AEAARN COc1cccc(O)c1Cl 16082594 168270347 /nfs/dbraw/zinc/27/03/47/168270347.db2.gz QGLVWTFUWVTDEQ-UHFFFAOYSA-N 0 0 158.584 2.054 50 0 in-vitro AEAARN COc1cccc(OC)c1C 404372 168271003 /nfs/dbraw/zinc/27/10/03/168271003.db2.gz FPEUDBGJAVKAEE-UHFFFAOYSA-N 0 0 152.193 2.012 50 0 in-vitro AEAARN COc1cccc(O[C@@H](C)C(C)=O)c1 3134304 168271014 /nfs/dbraw/zinc/27/10/14/168271014.db2.gz VMULZYSJWXVFKN-VIFPVBQESA-N 0 0 194.230 2.052 50 0 AEAARN COc1cccc(O[C@H](C)C(C)=O)c1 3134305 168271200 /nfs/dbraw/zinc/27/12/00/168271200.db2.gz VMULZYSJWXVFKN-SECBINFHSA-N 0 0 194.230 2.052 50 0 AEAARN COc1cccc(OC)c1SC 142946 168271225 /nfs/dbraw/zinc/27/12/25/168271225.db2.gz UASQOZQFGVJMFY-UHFFFAOYSA-N 0 0 184.260 2.426 50 0 AEAARN COc1cccc(OC)c1Cl 35635777 168271375 /nfs/dbraw/zinc/27/13/75/168271375.db2.gz UZVLJTGFCKYUBF-UHFFFAOYSA-N 0 0 172.611 2.357 50 0 AEAARN COc1cccc(SC)c1 1720840 168271435 /nfs/dbraw/zinc/27/14/35/168271435.db2.gz IWVQVOXDIOKVBE-UHFFFAOYSA-N 0 0 154.234 2.417 50 0 in-vitro AEAARN COc1cccc(OC(C)C)c1O 95723728 168271438 /nfs/dbraw/zinc/27/14/38/168271438.db2.gz KLINBUBGRCMPSK-UHFFFAOYSA-N 0 0 182.219 2.188 50 0 AEAARN COc1cccc([C@@H](O)C2CC2)c1 37465568 168271471 /nfs/dbraw/zinc/27/14/71/168271471.db2.gz OUZSIWJJQXTQGF-NSHDSACASA-N 0 0 178.231 2.139 50 0 in-vitro AEAARN COc1cccc(SC)c1OC 394861 168271525 /nfs/dbraw/zinc/27/15/25/168271525.db2.gz XOVPAEYIQNDFAV-UHFFFAOYSA-N 0 0 184.260 2.426 50 0 in-vitro AEAARN COc1cccc2[nH]c(Cl)nc12 43160245 168272225 /nfs/dbraw/zinc/27/22/25/168272225.db2.gz LGIACANWMZXUKU-UHFFFAOYSA-N 0 0 182.610 2.225 50 0 AEAARN COc1cccc2[nH]c(C)cc12 34448666 168272347 /nfs/dbraw/zinc/27/23/47/168272347.db2.gz QFWNDWTXECQVOE-UHFFFAOYSA-N 0 0 161.204 2.485 50 0 AEAARN COc1cccc([C@H](O)C2CC2)c1 37465566 168272662 /nfs/dbraw/zinc/27/26/62/168272662.db2.gz OUZSIWJJQXTQGF-LLVKDONJSA-N 0 0 178.231 2.139 50 0 in-vitro AEAARN COc1cccc([C@H]2C[C@H]2C(N)=O)c1 334326855 168272702 /nfs/dbraw/zinc/27/27/02/168272702.db2.gz LQQHMBSJZKVYFA-NXEZZACHSA-N 0 0 191.230 2.334 50 0 AEAARN COc1cccc2[nH]ccc12 407091 168272829 /nfs/dbraw/zinc/27/28/29/168272829.db2.gz LUNOXNMCFPFPMO-UHFFFAOYSA-N 0 0 147.177 2.177 50 0 biogenic AEAARN COc1cccc([C@@H]2C[C@H]2C(N)=O)c1 334326863 168272831 /nfs/dbraw/zinc/27/28/31/168272831.db2.gz LQQHMBSJZKVYFA-VHSXEESVSA-N 0 0 191.230 2.334 50 0 AEAARN COc1cccc([C@H]2C[C@@H]2C(N)=O)c1 334326865 168272908 /nfs/dbraw/zinc/27/29/08/168272908.db2.gz LQQHMBSJZKVYFA-ZJUUUORDSA-N 0 0 191.230 2.334 50 0 AEAARN COc1cccc([C@@H]2C[C@@H]2C(N)=O)c1 334326861 168272945 /nfs/dbraw/zinc/27/29/45/168272945.db2.gz LQQHMBSJZKVYFA-UWVGGRQHSA-N 0 0 191.230 2.334 50 0 AEAARN COc1cccc2c1CCC[C@H]2O 4829664 168273498 /nfs/dbraw/zinc/27/34/98/168273498.db2.gz KEHUANDJKBFXBA-SNVBAGLBSA-N 0 0 178.231 2.065 50 0 AEAARN COc1cccc2c1C(=O)CCC2 45672830 168273738 /nfs/dbraw/zinc/27/37/38/168273738.db2.gz DJFIWDAAEBDDES-UHFFFAOYSA-N 0 0 176.215 2.214 50 0 in-vitro AEAARN COc1cccc2c1NCCC2 11535884 168273749 /nfs/dbraw/zinc/27/37/49/168273749.db2.gz ZPRWUIXDTQZKJO-UHFFFAOYSA-N 0 0 163.220 2.053 50 0 AEAARN COc1cccc2c(N)c(C)cnc12 97053815 168273759 /nfs/dbraw/zinc/27/37/59/168273759.db2.gz HNYJDSVTOYNOLT-UHFFFAOYSA-N 0 0 188.230 2.134 50 0 in-vitro AEAARN COc1cccc2c(C=O)ccnc12 1526853 168273781 /nfs/dbraw/zinc/27/37/81/168273781.db2.gz BGPDVGSICZEUHR-UHFFFAOYSA-N 0 0 187.198 2.056 50 0 AEAARN COc1cccc2c1NCC21CC1 82868552 168273796 /nfs/dbraw/zinc/27/37/96/168273796.db2.gz KGDCMLSNGMQCLD-UHFFFAOYSA-N 0 0 175.231 2.152 50 0 AEAARN COc1cccc2c1C1(CC1)CN2 96028813 168273799 /nfs/dbraw/zinc/27/37/99/168273799.db2.gz MYUFPLMFHJOOLV-UHFFFAOYSA-N 0 0 175.231 2.152 50 0 in-vitro AEAARN COc1cccc2c1CCCC2=O 3882997 168273806 /nfs/dbraw/zinc/27/38/06/168273806.db2.gz BRCPWISABURVIH-UHFFFAOYSA-N 0 0 176.215 2.214 50 0 biogenic,in-vitro AEAARN COc1cccc2c1OCCCC2=O 34338443 168273926 /nfs/dbraw/zinc/27/39/26/168273926.db2.gz OOANXHDARKDPIG-UHFFFAOYSA-N 0 0 192.214 2.051 50 0 in-vitro AEAARN COc1cccc2c1CCCCN2 19795739 168273941 /nfs/dbraw/zinc/27/39/41/168273941.db2.gz DOBAVTLLNQMEJT-UHFFFAOYSA-N 0 0 177.247 2.443 50 0 in-vitro AEAARN COc1cccc2c1CC=C2 16083250 168273963 /nfs/dbraw/zinc/27/39/63/168273963.db2.gz AAFRBPFPAYJCDK-UHFFFAOYSA-N 0 0 146.189 2.265 50 0 AEAARN COc1cccc2c(N)cccc12 1669745 168273990 /nfs/dbraw/zinc/27/39/90/168273990.db2.gz UTVXWNASWNYGPB-UHFFFAOYSA-N 0 0 173.215 2.431 50 0 in-vitro AEAARN COc1cccc2c(Cl)ncnc12 26894457 168274095 /nfs/dbraw/zinc/27/40/95/168274095.db2.gz BIGSOYZPKXOBJZ-UHFFFAOYSA-N 0 0 194.621 2.292 50 0 in-vitro AEAARN COc1cccc2c1CCCN2 8699724 168274137 /nfs/dbraw/zinc/27/41/37/168274137.db2.gz CXYLLSIZQCGTMH-UHFFFAOYSA-N 0 0 163.220 2.053 50 0 in-vitro AEAARN COc1cccc2c(N)cc(C)nc12 26440570 168274195 /nfs/dbraw/zinc/27/41/95/168274195.db2.gz WFHHZADQRAEVQU-UHFFFAOYSA-N 0 0 188.230 2.134 50 0 in-vitro AEAARN COc1cccc2c1OCC(=O)C2 100185418 168274457 /nfs/dbraw/zinc/27/44/57/168274457.db2.gz HGUZBEVOHBMKAV-UHFFFAOYSA-N 0 0 178.187 2.030 50 0 AEAARN COc1cccc2c1CCC(=O)[C@@H]2C 4825948 168274473 /nfs/dbraw/zinc/27/44/73/168274473.db2.gz NPLOWIQZLLWBKC-MRVPVSSYSA-N 0 0 190.242 2.314 50 0 AEAARN COc1cccc2c1CCC[C@@H]2O 4829662 168274790 /nfs/dbraw/zinc/27/47/90/168274790.db2.gz KEHUANDJKBFXBA-JTQLQIEISA-N 0 0 178.231 2.065 50 0 AEAARN COc1cccc2c1CCC(=O)[C@H]2C 4825950 168274885 /nfs/dbraw/zinc/27/48/85/168274885.db2.gz NPLOWIQZLLWBKC-QMMMGPOBSA-N 0 0 190.242 2.314 50 0 AEAARN COc1cccc2oc(Cl)nc12 79065392 168274972 /nfs/dbraw/zinc/27/49/72/168274972.db2.gz HRXPHUHPJIBQKX-UHFFFAOYSA-N 0 0 183.594 2.490 50 0 AEAARN COc1cccc2cnccc12 34143108 168274974 /nfs/dbraw/zinc/27/49/74/168274974.db2.gz NRQNEMBSIAIKFB-UHFFFAOYSA-N 0 0 159.188 2.243 50 0 AEAARN COc1cccc2ccc(C=O)nc12 1526654 168274993 /nfs/dbraw/zinc/27/49/93/168274993.db2.gz WXFAZCYUMXZXBA-UHFFFAOYSA-N 0 0 187.198 2.056 50 0 in-vitro AEAARN COc1cccc2cccnc12 1845492 168275047 /nfs/dbraw/zinc/27/50/47/168275047.db2.gz ZLKGGEBOALGXJZ-UHFFFAOYSA-N 0 0 159.188 2.243 50 0 in-vitro AEAARN COc1cccc2nc(F)sc12 238339610 168275070 /nfs/dbraw/zinc/27/50/70/168275070.db2.gz HWQVZQXVAMBFKS-UHFFFAOYSA-N 0 0 183.207 2.444 50 0 AEAARN COc1cccc2sc(C=O)nc12 82388276 168275129 /nfs/dbraw/zinc/27/51/29/168275129.db2.gz GXQJVWWHGVMOCW-UHFFFAOYSA-N 0 0 193.227 2.117 50 0 AEAARN COc1cccc2ncnc(Cl)c12 91692415 168275221 /nfs/dbraw/zinc/27/52/21/168275221.db2.gz QKJXAHJHTGXCOB-UHFFFAOYSA-N 0 0 194.621 2.292 50 0 in-vitro AEAARN COc1cccc2sc(F)nc12 238341364 168275294 /nfs/dbraw/zinc/27/52/94/168275294.db2.gz HSEHFKTUOAQOKQ-UHFFFAOYSA-N 0 0 183.207 2.444 50 0 AEAARN COc1ccccc1-c1ccno1 2548502 168275354 /nfs/dbraw/zinc/27/53/54/168275354.db2.gz DPPFYBGCJJBZEH-UHFFFAOYSA-N 0 0 175.187 2.350 50 0 AEAARN COc1cccc2c1ccn2C 409174 168275498 /nfs/dbraw/zinc/27/54/98/168275498.db2.gz ATEWBFOJLQMYEA-UHFFFAOYSA-N 0 0 161.204 2.187 50 0 AEAARN COc1cccc2cnc(Cl)nc12 35270039 168275676 /nfs/dbraw/zinc/27/56/76/168275676.db2.gz OENQTKSMBDNMQX-UHFFFAOYSA-N 0 0 194.621 2.292 50 0 in-vitro AEAARN COc1cccc2ccncc12 16125156 168275687 /nfs/dbraw/zinc/27/56/87/168275687.db2.gz HHZGHKIHHIKUHK-UHFFFAOYSA-N 0 0 159.188 2.243 50 0 AEAARN COc1cccc2cc([C@H](C)O)oc12 4060889 168275863 /nfs/dbraw/zinc/27/58/63/168275863.db2.gz TWTVUBWIPNITCU-ZETCQYMHSA-N 0 0 192.214 2.495 50 0 AEAARN COc1cccc2cccc(N)c12 43214613 168275883 /nfs/dbraw/zinc/27/58/83/168275883.db2.gz CRSQEEBKGDCJEC-UHFFFAOYSA-N 0 0 173.215 2.431 50 0 AEAARN COc1cccc2ncsc12 45238184 168275976 /nfs/dbraw/zinc/27/59/76/168275976.db2.gz MEUVJZUXJFJIQE-UHFFFAOYSA-N 0 0 165.217 2.305 50 0 AEAARN COc1cccc2ncc(Cl)nc12 95097337 168276011 /nfs/dbraw/zinc/27/60/11/168276011.db2.gz JSVCPIOLVZAREV-UHFFFAOYSA-N 0 0 194.621 2.292 50 0 AEAARN COc1cccc2ncccc12 22062369 168276027 /nfs/dbraw/zinc/27/60/27/168276027.db2.gz ZFVRPAOFSPXEIM-UHFFFAOYSA-N 0 0 159.188 2.243 50 0 in-vitro AEAARN COc1cccc2c1c(Cl)nn2C 95930325 168276108 /nfs/dbraw/zinc/27/61/08/168276108.db2.gz FPZIECGZKLKWLE-UHFFFAOYSA-N 0 0 196.637 2.235 50 0 in-vitro AEAARN COc1cccc2ccoc12 2574336 168276178 /nfs/dbraw/zinc/27/61/78/168276178.db2.gz QPLLPLLBBSWRTM-UHFFFAOYSA-N 0 0 148.161 2.441 50 0 in-vitro AEAARN COc1cccc2cc(C=O)oc12 3886388 168276298 /nfs/dbraw/zinc/27/62/98/168276298.db2.gz ZVPJQWBKNUJXSY-UHFFFAOYSA-N 0 0 176.171 2.254 50 0 in-vitro AEAARN COc1cccc2cc[nH]c12 153788 168276362 /nfs/dbraw/zinc/27/63/62/168276362.db2.gz FSOPPXYMWZOKRM-UHFFFAOYSA-N 0 0 147.177 2.177 50 0 in-vitro AEAARN COc1cccc2scnc12 39256738 168276404 /nfs/dbraw/zinc/27/64/04/168276404.db2.gz XQPAPBLJJLIQGV-UHFFFAOYSA-N 0 0 165.217 2.305 50 0 AEAARN COc1cccc2cc([C@@H](C)O)oc12 4060891 168276411 /nfs/dbraw/zinc/27/64/11/168276411.db2.gz TWTVUBWIPNITCU-SSDOTTSWSA-N 0 0 192.214 2.495 50 0 AEAARN COc1ccccc1-c1cnco1 22115556 168276415 /nfs/dbraw/zinc/27/64/15/168276415.db2.gz GUXQZEQRJQEFPO-UHFFFAOYSA-N 0 0 175.187 2.350 50 0 AEAARN COc1ccccc1-c1ncc[nH]1 37974133 168276427 /nfs/dbraw/zinc/27/64/27/168276427.db2.gz JVCBVNUOEFLXGK-UHFFFAOYSA-N 0 0 174.203 2.085 50 0 in-vitro AEAARN COc1ccccc1-c1cc[nH]n1 14807522 168276456 /nfs/dbraw/zinc/27/64/56/168276456.db2.gz KLPGJCMICASHKV-UHFFFAOYSA-N 0 0 174.203 2.085 50 0 in-vitro AEAARN COc1ccccc1/C=C(\C)[N+](=O)[O-] 12410261 168276882 /nfs/dbraw/zinc/27/68/82/168276882.db2.gz OFYVONMDKJKATB-BQYQJAHWSA-N 0 0 193.202 2.333 50 0 AEAARN COc1ccccc1-c1nnc(C)o1 1507687 168276995 /nfs/dbraw/zinc/27/69/95/168276995.db2.gz YMOMPHBKCXYTLE-UHFFFAOYSA-N 0 0 190.202 2.054 50 0 AEAARN COc1ccccc1[C@@H]1NCCS1 53278361 168277576 /nfs/dbraw/zinc/27/75/76/168277576.db2.gz HJPJOKSJGDFDBQ-SNVBAGLBSA-N 0 0 195.287 2.030 50 0 AEAARN COc1cccnc1C(F)(F)F 78210619 168277955 /nfs/dbraw/zinc/27/79/55/168277955.db2.gz SKBPGFAXGVJYCL-UHFFFAOYSA-N 0 0 177.125 2.109 50 0 in-vitro AEAARN COc1ccnc(C(F)(F)F)c1 85217566 168278299 /nfs/dbraw/zinc/27/82/99/168278299.db2.gz SIEFLGNRQSDDTM-UHFFFAOYSA-N 0 0 177.125 2.109 50 0 AEAARN COc1ccccc1[C@H]1NCCS1 53278362 168278875 /nfs/dbraw/zinc/27/88/75/168278875.db2.gz HJPJOKSJGDFDBQ-JTQLQIEISA-N 0 0 195.287 2.030 50 0 AEAARN COc1ccsc1-c1cnco1 98210547 168279144 /nfs/dbraw/zinc/27/91/44/168279144.db2.gz FRARDDDFBDFYIK-UHFFFAOYSA-N 0 0 181.216 2.412 50 0 AEAARN COc1ccnc(Cl)c1C 88189786 168279383 /nfs/dbraw/zinc/27/93/83/168279383.db2.gz IYJHPMLTPDXMJT-UHFFFAOYSA-N 0 0 157.600 2.052 50 0 AEAARN COc1ccnc2ccccc12 1420653 168279407 /nfs/dbraw/zinc/27/94/07/168279407.db2.gz RWTCJCUERNMVEZ-UHFFFAOYSA-N 0 0 159.188 2.243 50 0 in-vitro AEAARN COc1cnc(Cl)c(C)c1 39316980 168279445 /nfs/dbraw/zinc/27/94/45/168279445.db2.gz GHLYOKOAECDWQL-UHFFFAOYSA-N 0 0 157.600 2.052 50 0 in-vitro AEAARN COc1ccnc2ccc(F)cc12 77255305 168279779 /nfs/dbraw/zinc/27/97/79/168279779.db2.gz WCJDENBNMSTOGC-UHFFFAOYSA-N 0 0 177.178 2.383 50 0 AEAARN COc1ccnc(Cl)c1Cl 35569872 168280193 /nfs/dbraw/zinc/28/01/93/168280193.db2.gz OBRWPFVCRVLSBK-UHFFFAOYSA-N 0 0 178.018 2.397 50 0 AEAARN COc1cncc2ccccc12 5586970 168280979 /nfs/dbraw/zinc/28/09/79/168280979.db2.gz YZGFLHYYILUCCS-UHFFFAOYSA-N 0 0 159.188 2.243 50 0 in-vitro AEAARN COc1cnc2ccccc2c1 14684925 168281041 /nfs/dbraw/zinc/28/10/41/168281041.db2.gz AQCRFDKOKZGTDE-UHFFFAOYSA-N 0 0 159.188 2.243 50 0 in-vitro AEAARN COc1cnc(Cl)cc1C 82163948 168281052 /nfs/dbraw/zinc/28/10/52/168281052.db2.gz HZOALMODRBCKBL-UHFFFAOYSA-N 0 0 157.600 2.052 50 0 in-vitro AEAARN COc1cnccc1C(F)(F)F 19616322 168281071 /nfs/dbraw/zinc/28/10/71/168281071.db2.gz HBYKGNZUBDMUPJ-UHFFFAOYSA-N 0 0 177.125 2.109 50 0 AEAARN COc1cnc(Cl)cc1Cl 95932380 168281095 /nfs/dbraw/zinc/28/10/95/168281095.db2.gz ICBLEAHKUGCSLD-UHFFFAOYSA-N 0 0 178.018 2.397 50 0 AEAARN COc1cnc(Cl)c2[nH]ccc12 34853385 168281130 /nfs/dbraw/zinc/28/11/30/168281130.db2.gz DDGRTUWDSZHBCJ-UHFFFAOYSA-N 0 0 182.610 2.225 50 0 in-vitro AEAARN COc1cnc2c(Cl)ccnc2c1 77024931 168281738 /nfs/dbraw/zinc/28/17/38/168281738.db2.gz SVELGGXLWDUMTP-UHFFFAOYSA-N 0 0 194.621 2.292 50 0 in-vitro AEAARN COc1cncc(C(F)(F)F)c1 34382037 168281780 /nfs/dbraw/zinc/28/17/80/168281780.db2.gz FWMPCZHJJWTOIP-UHFFFAOYSA-N 0 0 177.125 2.109 50 0 AEAARN COc1cnc2ccnc(Cl)c2c1 95743278 168281835 /nfs/dbraw/zinc/28/18/35/168281835.db2.gz WYWQIWOJVWQSHI-UHFFFAOYSA-N 0 0 194.621 2.292 50 0 AEAARN COc1cnc(Cl)c(Cl)c1 15684459 168282012 /nfs/dbraw/zinc/28/20/12/168282012.db2.gz JQHLCLPLUWFPFE-UHFFFAOYSA-N 0 0 178.018 2.397 50 0 AEAARN COc1cnc2[nH]ccc2c1Cl 14401165 168282120 /nfs/dbraw/zinc/28/21/20/168282120.db2.gz VAHOYWJOMYELTR-UHFFFAOYSA-N 0 0 182.610 2.225 50 0 in-vitro AEAARN COc1cnc2ccc(F)c(C)c2n1 95093234 168282142 /nfs/dbraw/zinc/28/21/42/168282142.db2.gz AXIUVAVROPTREG-UHFFFAOYSA-N 0 0 192.193 2.086 50 0 AEAARN COc1nc(C(F)(F)F)ccc1F 205321823 168282400 /nfs/dbraw/zinc/28/24/00/168282400.db2.gz TXEUZUJOAACGTL-UHFFFAOYSA-N 0 0 195.115 2.248 50 0 AEAARN COc1nc(Cl)ccc1Cl 238385296 168284052 /nfs/dbraw/zinc/28/40/52/168284052.db2.gz MLNLHTOIRALQJI-UHFFFAOYSA-N 0 0 178.018 2.397 50 0 AEAARN COc1nc2ccc(C=O)cc2s1 82388269 168284109 /nfs/dbraw/zinc/28/41/09/168284109.db2.gz GWJFZBZAQKYEAQ-UHFFFAOYSA-N 0 0 193.227 2.117 50 0 AEAARN COc1nc(Cl)nc2ccccc12 39268454 168284797 /nfs/dbraw/zinc/28/47/97/168284797.db2.gz CIAADIPJOLLZFK-UHFFFAOYSA-N 0 0 194.621 2.292 50 0 in-vitro AEAARN COc1nc2c(OC)cccc2s1 141721831 168285314 /nfs/dbraw/zinc/28/53/14/168285314.db2.gz SPSGTYIHXMQOGT-UHFFFAOYSA-N 0 0 195.243 2.314 50 0 AEAARN COc1ncc(C=O)c2ccccc12 95093497 168285790 /nfs/dbraw/zinc/28/57/90/168285790.db2.gz BHEHOJBPPYHICZ-UHFFFAOYSA-N 0 0 187.198 2.056 50 0 AEAARN COc1nc2ccccc2s1 394029 168285837 /nfs/dbraw/zinc/28/58/37/168285837.db2.gz OJKLTHIQRARJCE-UHFFFAOYSA-N 0 0 165.217 2.305 50 0 in-vitro AEAARN COc1nc2ccccc2nc1Cl 21985111 168286073 /nfs/dbraw/zinc/28/60/73/168286073.db2.gz TTXKLKHPMYZIAE-UHFFFAOYSA-N 0 0 194.621 2.292 50 0 AEAARN COc1ncc(Cl)cc1C 95763957 168286141 /nfs/dbraw/zinc/28/61/41/168286141.db2.gz ZZDAXYOAKDLVDM-UHFFFAOYSA-N 0 0 157.600 2.052 50 0 AEAARN COc1ncc(C(F)(F)F)cc1F 36047159 168286790 /nfs/dbraw/zinc/28/67/90/168286790.db2.gz IHOIUDOVZDEYLS-UHFFFAOYSA-N 0 0 195.115 2.248 50 0 in-vitro AEAARN COc1ncc(C)cc1Cl 87493214 168286894 /nfs/dbraw/zinc/28/68/94/168286894.db2.gz LFARIUPULFMTQM-UHFFFAOYSA-N 0 0 157.600 2.052 50 0 AEAARN COc1nc2ccccc2cc1C=O 366931 168286958 /nfs/dbraw/zinc/28/69/58/168286958.db2.gz HMZDGMVJEGFPHU-UHFFFAOYSA-N 0 0 187.198 2.056 50 0 in-vitro AEAARN COc1ncc(Cl)cc1Cl 85221702 168287211 /nfs/dbraw/zinc/28/72/11/168287211.db2.gz XMASGFYUZZRWOE-UHFFFAOYSA-N 0 0 178.018 2.397 50 0 AEAARN COc1ncnc2c1[nH]c1ccccc12 184894 168287508 /nfs/dbraw/zinc/28/75/08/168287508.db2.gz XQIMMDYOTFSXRP-UHFFFAOYSA-N 0 0 199.213 2.120 50 0 biogenic AEAARN COc1nccc(C(F)(F)F)c1F 169726005 168287547 /nfs/dbraw/zinc/28/75/47/168287547.db2.gz GLBQRHJOPSWUPV-UHFFFAOYSA-N 0 0 195.115 2.248 50 0 AEAARN COc1nccc2ccccc12 13282479 168288147 /nfs/dbraw/zinc/28/81/47/168288147.db2.gz AFWHVAFMAIDVTH-UHFFFAOYSA-N 0 0 159.188 2.243 50 0 AEAARN COc1ncccc1C(F)(F)F 166574 168288154 /nfs/dbraw/zinc/28/81/54/168288154.db2.gz SSAZZVQVJJXPMB-UHFFFAOYSA-N 0 0 177.125 2.109 50 0 in-vitro AEAARN COc1nccc(Cl)c1Cl 88189875 168288281 /nfs/dbraw/zinc/28/82/81/168288281.db2.gz USDBEXKZBIATLW-UHFFFAOYSA-N 0 0 178.018 2.397 50 0 AEAARN CP1(=O)COc2ccccc2OC1 301448 168290035 /nfs/dbraw/zinc/29/00/35/168290035.db2.gz PUTSYIYZYISVOX-UHFFFAOYSA-N 0 0 198.158 2.366 50 0 AEAARN COc1nnc(Cl)c2ccccc12 180204 168290148 /nfs/dbraw/zinc/29/01/48/168290148.db2.gz GWYZIDACSVOFQB-UHFFFAOYSA-N 0 0 194.621 2.292 50 0 in-vitro AEAARN CP(C)c1ccccc1 1606009 168290414 /nfs/dbraw/zinc/29/04/14/168290414.db2.gz HASCQPSFPAKVEK-UHFFFAOYSA-N 0 0 138.150 2.053 50 0 in-vitro AEAARN CSC(=S)Nc1ccc(C)cn1 71773243 168296112 /nfs/dbraw/zinc/29/61/12/168296112.db2.gz VKESHVNEQXAWHN-UHFFFAOYSA-N 0 0 198.316 2.450 50 0 AEAARN CSC(=O)c1cccc2c1NCC2 72417480 168296159 /nfs/dbraw/zinc/29/61/59/168296159.db2.gz XAEMZAGEPFHTPA-UHFFFAOYSA-N 0 0 193.271 2.158 50 0 AEAARN CSC1=NC(C)(C)C[C@@H](C)O1 325802 168296170 /nfs/dbraw/zinc/29/61/70/168296170.db2.gz QYZXECOUGBMWOR-ZCFIWIBFSA-N 0 0 173.281 2.293 50 0 AEAARN CSC(=S)N(C)c1ccccn1 4868743 168296226 /nfs/dbraw/zinc/29/62/26/168296226.db2.gz ORGXORSVZBKIOF-UHFFFAOYSA-N 0 0 198.316 2.166 50 0 AEAARN CSC(C)(C)CC(C)=O 2509980 168296316 /nfs/dbraw/zinc/29/63/16/168296316.db2.gz DHANVOSHQILVNQ-UHFFFAOYSA-N 0 0 146.255 2.107 50 0 endogenous,in-man AEAARN CSC(=O)c1ccccc1 401997 168296356 /nfs/dbraw/zinc/29/63/56/168296356.db2.gz RQVWTMCUTHKGCM-UHFFFAOYSA-N 0 0 152.218 2.190 50 0 endogenous,in-man AEAARN CSC(=S)Nc1ccccn1 33842135 168296873 /nfs/dbraw/zinc/29/68/73/168296873.db2.gz NVNNBNRPKLNWDJ-UHFFFAOYSA-N 0 0 184.289 2.141 50 0 AEAARN CSC1=NCCN1c1ccccc1 71773380 168297025 /nfs/dbraw/zinc/29/70/25/168297025.db2.gz XYERJACWMBGJES-UHFFFAOYSA-N 0 0 192.287 2.226 50 0 AEAARN CSC(SC)SC 1706258 168297054 /nfs/dbraw/zinc/29/70/54/168297054.db2.gz YFMZQCCTZUJXEB-UHFFFAOYSA-N 0 0 154.325 2.359 50 0 AEAARN CSC(=S)Nc1nccs1 36644060 168297189 /nfs/dbraw/zinc/29/71/89/168297189.db2.gz IDAJAWGEQARRLS-UHFFFAOYSA-N 0 0 190.318 2.203 50 0 AEAARN CSC1=NC(C)(C)C[C@H](C)O1 3094546 168297252 /nfs/dbraw/zinc/29/72/52/168297252.db2.gz QYZXECOUGBMWOR-LURJTMIESA-N 0 0 173.281 2.293 50 0 AEAARN CSC(=N)c1cccs1 38949074 168297277 /nfs/dbraw/zinc/29/72/77/168297277.db2.gz NMDRLHVOLQZPJX-UHFFFAOYSA-N 0 0 157.263 2.436 50 0 AEAARN CSC(C)(C)C 1632450 168297568 /nfs/dbraw/zinc/29/75/68/168297568.db2.gz CJFVCTVYZFTORU-UHFFFAOYSA-N 0 0 104.218 2.148 50 0 in-vitro AEAARN CSCC(=O)c1ccc(F)cc1 38063995 168298056 /nfs/dbraw/zinc/29/80/56/168298056.db2.gz IGJXOTHWXOXPNI-UHFFFAOYSA-N 0 0 184.235 2.371 50 0 AEAARN CSCC(=O)c1ccccc1F 38064064 168298119 /nfs/dbraw/zinc/29/81/19/168298119.db2.gz WOLUBGRFAVSYIZ-UHFFFAOYSA-N 0 0 184.235 2.371 50 0 AEAARN CSCC(=O)c1ccccc1 400075 168298332 /nfs/dbraw/zinc/29/83/32/168298332.db2.gz JFYSSGJLQCEDFN-UHFFFAOYSA-N 0 0 166.245 2.232 50 0 in-vitro AEAARN CSCC(=O)Nc1ccc(C)cc1 111866 168298353 /nfs/dbraw/zinc/29/83/53/168298353.db2.gz NJQPYQPSNJEYOB-UHFFFAOYSA-N 0 0 195.287 2.297 50 0 AEAARN CSC1=NCc2ccccc2N1 5721304 168298375 /nfs/dbraw/zinc/29/83/75/168298375.db2.gz HDLNONWNIUHXLP-UHFFFAOYSA-N 0 0 178.260 2.140 50 0 in-vitro AEAARN CSC1CCCC1 6019689 168298545 /nfs/dbraw/zinc/29/85/45/168298545.db2.gz OTQVGYMGQKHLMY-UHFFFAOYSA-N 0 0 116.229 2.292 50 0 AEAARN CSCC1CCC(=O)CC1 238855176 168298974 /nfs/dbraw/zinc/29/89/74/168298974.db2.gz QRSPXNQRKMRRHT-UHFFFAOYSA-N 0 0 158.266 2.109 50 0 AEAARN CSCC(=O)c1cccc(F)c1 38064052 168299050 /nfs/dbraw/zinc/29/90/50/168299050.db2.gz DWRMBGOCTPZGJK-UHFFFAOYSA-N 0 0 184.235 2.371 50 0 AEAARN CSCC(=O)Nc1ccccc1F 32721553 168299205 /nfs/dbraw/zinc/29/92/05/168299205.db2.gz FVCZLEGTLYJTMT-UHFFFAOYSA-N 0 0 199.250 2.127 50 0 AEAARN CSCC(=O)Nc1cccc(F)c1 58263851 168299246 /nfs/dbraw/zinc/29/92/46/168299246.db2.gz BUMPQZLMVYDPNM-UHFFFAOYSA-N 0 0 199.250 2.127 50 0 AEAARN CSCCCSC 2389848 168299544 /nfs/dbraw/zinc/29/95/44/168299544.db2.gz JIZDZCFZPMIBPK-UHFFFAOYSA-N 0 0 136.285 2.103 50 0 AEAARN CSCCOc1ccccc1 2167501 168299904 /nfs/dbraw/zinc/29/99/04/168299904.db2.gz OWLBOFNPZLGUHY-UHFFFAOYSA-N 0 0 168.261 2.428 50 0 AEAARN CSCCC(C)C 1635617 168300556 /nfs/dbraw/zinc/30/05/56/168300556.db2.gz ABIKQXWLJOURPN-UHFFFAOYSA-N 0 0 118.245 2.396 50 0 AEAARN CSCCC(=O)OCCC(C)C 2510284 168300907 /nfs/dbraw/zinc/30/09/07/168300907.db2.gz UUBYGRBYGZQQQG-UHFFFAOYSA-N 0 0 190.308 2.329 50 0 AEAARN CSCCCCSC 1690419 168301455 /nfs/dbraw/zinc/30/14/55/168301455.db2.gz JTFIKVWEZAEFMN-UHFFFAOYSA-N 0 0 150.312 2.493 50 0 AEAARN CSCCc1ccccc1N 52919156 168302558 /nfs/dbraw/zinc/30/25/58/168302558.db2.gz IOQYJXHLIHNPTJ-UHFFFAOYSA-N 0 0 167.277 2.174 50 0 in-vitro AEAARN CSCSCSC 1658753 168303389 /nfs/dbraw/zinc/30/33/89/168303389.db2.gz PQFOEUXAUYRCAY-UHFFFAOYSA-N 0 0 154.325 2.361 50 0 endogenous,in-man AEAARN CSCCc1[nH]c(=S)[nH]c1C 3165398 168303606 /nfs/dbraw/zinc/30/36/06/168303606.db2.gz KOPLBFKQCNATFA-UHFFFAOYSA-N 0 0 188.321 2.286 50 0 AEAARN CSCc1ccccc1O 39213446 168303806 /nfs/dbraw/zinc/30/38/06/168303806.db2.gz USUGKGZNYHHQAW-UHFFFAOYSA-N 0 0 154.234 2.255 50 0 AEAARN CSCc1cccc(N)c1C 38063620 168303971 /nfs/dbraw/zinc/30/39/71/168303971.db2.gz YKCJZELUPKIFSW-UHFFFAOYSA-N 0 0 167.277 2.440 50 0 in-vitro AEAARN CSCc1nc2ccccc2[nH]1 560919 168304090 /nfs/dbraw/zinc/30/40/90/168304090.db2.gz ZBACAMAWTADQGO-UHFFFAOYSA-N 0 0 178.260 2.426 50 0 AEAARN CSCc1ccco1 409334 168304400 /nfs/dbraw/zinc/30/44/00/168304400.db2.gz SKSFHXVDHVKIBN-UHFFFAOYSA-N 0 0 128.196 2.143 50 0 endogenous,in-man AEAARN CSCc1nc(N)ccc1Cl 61640749 168304505 /nfs/dbraw/zinc/30/45/05/168304505.db2.gz QJKGQDMQVRWUQO-UHFFFAOYSA-N 0 0 188.683 2.180 50 0 in-vitro AEAARN CSCc1ccccc1N 38063519 168304636 /nfs/dbraw/zinc/30/46/36/168304636.db2.gz OKGQEPLDIUYWGI-UHFFFAOYSA-N 0 0 153.250 2.132 50 0 in-vitro AEAARN CSCc1cccc(O)c1 72209359 168305018 /nfs/dbraw/zinc/30/50/18/168305018.db2.gz VBZSRYFAFIYMNL-UHFFFAOYSA-N 0 0 154.234 2.255 50 0 AEAARN CSCc1c(C)noc1C 1383194 168305031 /nfs/dbraw/zinc/30/50/31/168305031.db2.gz ORABKOGQOWLYJY-UHFFFAOYSA-N 0 0 157.238 2.154 50 0 AEAARN CSCc1cccc(N)c1 32500881 168305289 /nfs/dbraw/zinc/30/52/89/168305289.db2.gz XLTWZLHQZGDKBF-UHFFFAOYSA-N 0 0 153.250 2.132 50 0 in-vitro AEAARN CSCc1cccc(C(N)=S)c1 57218813 168305420 /nfs/dbraw/zinc/30/54/20/168305420.db2.gz WVEDNHSBKKEJGL-UHFFFAOYSA-N 0 0 197.328 2.184 50 0 AEAARN CSc1c(N)cccc1F 34566972 168308752 /nfs/dbraw/zinc/30/87/52/168308752.db2.gz GFGIPUGVPPOENQ-UHFFFAOYSA-N 0 0 157.213 2.130 50 0 in-vitro AEAARN CSc1cc(Cl)nc(C)n1 52837806 168308795 /nfs/dbraw/zinc/30/87/95/168308795.db2.gz UVAKFWMJJGITGE-UHFFFAOYSA-N 0 0 174.656 2.160 50 0 in-vitro AEAARN CSc1c(F)cc(N)cc1F 38063463 168308838 /nfs/dbraw/zinc/30/88/38/168308838.db2.gz PGCXTVKXVYMUBR-UHFFFAOYSA-N 0 0 175.203 2.269 50 0 AEAARN CSc1cc(Cl)ccn1 40448454 168308926 /nfs/dbraw/zinc/30/89/26/168308926.db2.gz KHEHQWVIKAHHKR-UHFFFAOYSA-N 0 0 159.641 2.457 50 0 in-vitro AEAARN CSc1c(F)cc(CO)cc1F 82617041 168308992 /nfs/dbraw/zinc/30/89/92/168308992.db2.gz USFPKNZPHDRFEH-UHFFFAOYSA-N 0 0 190.214 2.179 50 0 in-vitro AEAARN CSc1cc(C)nc(Cl)n1 22007469 168309059 /nfs/dbraw/zinc/30/90/59/168309059.db2.gz GLWCUQHONLZTOE-UHFFFAOYSA-N 0 0 174.656 2.160 50 0 in-vitro AEAARN CSc1cc(C)ccc1N 34109744 168309233 /nfs/dbraw/zinc/30/92/33/168309233.db2.gz CXMRZWWLRLJSSF-UHFFFAOYSA-N 0 0 153.250 2.299 50 0 AEAARN CSc1cc(N)ccc1C 53735716 168309262 /nfs/dbraw/zinc/30/92/62/168309262.db2.gz VKBGYPQRTVRCDG-UHFFFAOYSA-N 0 0 153.250 2.299 50 0 AEAARN CSc1c(C)cccc1O 19093286 168309287 /nfs/dbraw/zinc/30/92/87/168309287.db2.gz LHKJYGSHGCSUTB-UHFFFAOYSA-N 0 0 154.234 2.423 50 0 in-vitro AEAARN CSc1c[nH]c2ccc(N)cc12 91692824 168309327 /nfs/dbraw/zinc/30/93/27/168309327.db2.gz RFIANYLUXCNIIZ-UHFFFAOYSA-N 0 0 178.260 2.472 50 0 in-vitro AEAARN CSc1cc(F)ccc1N 38234048 168309442 /nfs/dbraw/zinc/30/94/42/168309442.db2.gz AMMSFTYNNBFRHE-UHFFFAOYSA-N 0 0 157.213 2.130 50 0 in-vitro AEAARN CSc1c(F)cc(C=O)cc1F 82612919 168309457 /nfs/dbraw/zinc/30/94/57/168309457.db2.gz PGMIRFQOAYOMFF-UHFFFAOYSA-N 0 0 188.198 2.499 50 0 AEAARN CSc1cc(C)ccn1 38362846 168309641 /nfs/dbraw/zinc/30/96/41/168309641.db2.gz DLQOCRQNPSGPSR-UHFFFAOYSA-N 0 0 139.223 2.112 50 0 AEAARN CSc1c[nH]c2ncnc(Cl)c12 34450747 168309786 /nfs/dbraw/zinc/30/97/86/168309786.db2.gz OUDUMILAWSRWRY-UHFFFAOYSA-N 0 0 199.666 2.333 50 0 AEAARN CSc1ccc(-c2ccco2)nn1 4357699 168309811 /nfs/dbraw/zinc/30/98/11/168309811.db2.gz JZRBFNZPQHOTKA-UHFFFAOYSA-N 0 0 192.243 2.459 50 0 AEAARN CSc1cc(C=O)ccc1F 90413099 168309884 /nfs/dbraw/zinc/30/98/84/168309884.db2.gz RGOYGWMBLZXNNL-UHFFFAOYSA-N 0 0 170.208 2.360 50 0 AEAARN CS[Si](C)(C)C 169806096 168310089 /nfs/dbraw/zinc/31/00/89/168310089.db2.gz JDYCDPFQWXHUDL-UHFFFAOYSA-N 0 0 120.293 2.184 50 0 AEAARN CSc1ccc(C(=O)N(C)C)cc1 32676028 168310220 /nfs/dbraw/zinc/31/02/20/168310220.db2.gz GGSJLDIIDIXRLV-UHFFFAOYSA-N 0 0 195.287 2.110 50 0 AEAARN CSc1ccc(F)cc1N 37195217 168310482 /nfs/dbraw/zinc/31/04/82/168310482.db2.gz FWOIXOUAYRBKLM-UHFFFAOYSA-N 0 0 157.213 2.130 50 0 AEAARN CSc1ccc(C)cn1 13283724 168310564 /nfs/dbraw/zinc/31/05/64/168310564.db2.gz HZBGBWMWWMSKPT-UHFFFAOYSA-N 0 0 139.223 2.112 50 0 AEAARN CSc1ccc(O)cc1F 91365484 168310639 /nfs/dbraw/zinc/31/06/39/168310639.db2.gz IPRZAHZGIBFUIV-UHFFFAOYSA-N 0 0 158.197 2.253 50 0 AEAARN CSc1ccc(O)c(C)c1 410126 168310644 /nfs/dbraw/zinc/31/06/44/168310644.db2.gz DXLSPFDSUIZAON-UHFFFAOYSA-N 0 0 154.234 2.423 50 0 in-vitro AEAARN CSc1ccc(Cl)cn1 81659050 168310647 /nfs/dbraw/zinc/31/06/47/168310647.db2.gz OILZALSAXXKMIK-UHFFFAOYSA-N 0 0 159.641 2.457 50 0 in-vitro AEAARN CSc1ccc(F)cc1O 90411459 168310682 /nfs/dbraw/zinc/31/06/82/168310682.db2.gz GYQUASVOVJQPTC-UHFFFAOYSA-N 0 0 158.197 2.253 50 0 in-vitro AEAARN CSc1ccc(C=O)c(F)c1 95883316 168310706 /nfs/dbraw/zinc/31/07/06/168310706.db2.gz GRLQTWGORARDOB-UHFFFAOYSA-N 0 0 170.208 2.360 50 0 in-vitro AEAARN CSc1ccc(O)cc1C 394793 168310798 /nfs/dbraw/zinc/31/07/98/168310798.db2.gz VKALYYFVKBXHTF-UHFFFAOYSA-N 0 0 154.234 2.423 50 0 in-vitro AEAARN CSc1ccc(C(N)=S)cc1 33488662 168310914 /nfs/dbraw/zinc/31/09/14/168310914.db2.gz IDYRNDBLKJUGKW-UHFFFAOYSA-N 0 0 183.301 2.043 50 0 AEAARN CSc1ccc(C)c(N)c1 61702107 168310964 /nfs/dbraw/zinc/31/09/64/168310964.db2.gz DPLONPJSALIOAI-UHFFFAOYSA-N 0 0 153.250 2.299 50 0 in-vitro AEAARN CSc1ccc(C)o1 1850677 168310975 /nfs/dbraw/zinc/31/09/75/168310975.db2.gz RESBOJMQOGJOMW-UHFFFAOYSA-N 0 0 128.196 2.310 50 0 endogenous,in-man AEAARN CSc1ccc(NC(N)=S)cc1 13571682 168311026 /nfs/dbraw/zinc/31/10/26/168311026.db2.gz VOTIPAXVNVJEBE-UHFFFAOYSA-N 0 0 198.316 2.064 50 0 AEAARN CSc1ccc([C@@H](C)O)cc1 20030793 168311041 /nfs/dbraw/zinc/31/10/41/168311041.db2.gz XRCBEPLEVWVPAD-SSDOTTSWSA-N 0 0 168.261 2.462 50 0 AEAARN CSc1ccc(C=O)cc1 2166804 168311191 /nfs/dbraw/zinc/31/11/91/168311191.db2.gz QRVYABWJVXXOTN-UHFFFAOYSA-N 0 0 152.218 2.221 50 0 AEAARN CSc1ccc(N)c(F)c1 71790063 168311244 /nfs/dbraw/zinc/31/12/44/168311244.db2.gz ZINVZVDSYNURHM-UHFFFAOYSA-N 0 0 157.213 2.130 50 0 in-vitro AEAARN CSc1ccc(NC(C)=O)cc1 394186 168311248 /nfs/dbraw/zinc/31/12/48/168311248.db2.gz IYTZTJQAOQJQGD-UHFFFAOYSA-N 0 0 181.260 2.367 50 0 AEAARN CSc1ccc(N)cc1F 37194547 168311467 /nfs/dbraw/zinc/31/14/67/168311467.db2.gz WVMOEJCBXYTAAU-UHFFFAOYSA-N 0 0 157.213 2.130 50 0 in-vitro AEAARN CSc1ccc(O)cc1 404129 168311473 /nfs/dbraw/zinc/31/14/73/168311473.db2.gz QASBCTGZKABPKX-UHFFFAOYSA-N 0 0 140.207 2.114 50 0 in-vitro AEAARN CSc1ccc([C@H](C)O)cc1 20030796 168311506 /nfs/dbraw/zinc/31/15/06/168311506.db2.gz XRCBEPLEVWVPAD-ZETCQYMHSA-N 0 0 168.261 2.462 50 0 AEAARN CSc1ccc(C=O)s1 165390 168311584 /nfs/dbraw/zinc/31/15/84/168311584.db2.gz RKXYTFTZODXDEF-UHFFFAOYSA-N 0 0 158.247 2.283 50 0 in-vitro AEAARN CSc1ccc(C)cc1O 2015158 168311626 /nfs/dbraw/zinc/31/16/26/168311626.db2.gz ICXVIPDBYKKWPO-UHFFFAOYSA-N 0 0 154.234 2.423 50 0 AEAARN CSc1cccc(C)c1N 34154253 168311791 /nfs/dbraw/zinc/31/17/91/168311791.db2.gz OBTJYVQYCJYACZ-UHFFFAOYSA-N 0 0 153.250 2.299 50 0 in-vitro AEAARN CSc1cccc(O)c1 29753674 168311997 /nfs/dbraw/zinc/31/19/97/168311997.db2.gz LCNLSFRRONIQFX-UHFFFAOYSA-N 0 0 140.207 2.114 50 0 in-vitro AEAARN CSc1ccsc1 161206 168312008 /nfs/dbraw/zinc/31/20/08/168312008.db2.gz OTYBVBDWIKXFDO-UHFFFAOYSA-N 0 0 130.237 2.470 50 0 endogenous,in-man AEAARN CSc1ccccc1[C@@H](C)O 82617027 168312064 /nfs/dbraw/zinc/31/20/64/168312064.db2.gz BZUCROKDRHBEBG-SSDOTTSWSA-N 0 0 168.261 2.462 50 0 in-vitro AEAARN CSc1ccccc1[C@H](C)O 82617026 168312085 /nfs/dbraw/zinc/31/20/85/168312085.db2.gz BZUCROKDRHBEBG-ZETCQYMHSA-N 0 0 168.261 2.462 50 0 in-vitro AEAARN CSc1cccc(N)c1C 62725606 168312088 /nfs/dbraw/zinc/31/20/88/168312088.db2.gz OXTWAZXCUFWICU-UHFFFAOYSA-N 0 0 153.250 2.299 50 0 in-vitro AEAARN CSc1cccc(N(C)C#N)c1 22012206 168312205 /nfs/dbraw/zinc/31/22/05/168312205.db2.gz MSHIIKXFGRGEHA-UHFFFAOYSA-N 0 0 178.260 2.326 50 0 in-vitro AEAARN CSc1ccco1 6019899 168312226 /nfs/dbraw/zinc/31/22/26/168312226.db2.gz QNQUVXCNWQTHHY-UHFFFAOYSA-N 0 0 114.169 2.002 50 0 AEAARN CSc1cccc(C)n1 32178224 168312304 /nfs/dbraw/zinc/31/23/04/168312304.db2.gz XHDISCDDOYJLGJ-UHFFFAOYSA-N 0 0 139.223 2.112 50 0 AEAARN CSc1ccccc1 1688763 168312486 /nfs/dbraw/zinc/31/24/86/168312486.db2.gz HNKJADCVZUBCPG-UHFFFAOYSA-N 0 0 124.208 2.409 50 0 endogenous,in-man AEAARN CSc1ccccc1C=O 1728001 168312573 /nfs/dbraw/zinc/31/25/73/168312573.db2.gz XIOBUABQJIVPCQ-UHFFFAOYSA-N 0 0 152.218 2.221 50 0 in-vitro AEAARN CSc1ccccc1NC(C)=O 1672796 168312580 /nfs/dbraw/zinc/31/25/80/168312580.db2.gz AMWFIKFWXRBICX-UHFFFAOYSA-N 0 0 181.260 2.367 50 0 AEAARN CSc1cccc(Cl)n1 1389471 168312629 /nfs/dbraw/zinc/31/26/29/168312629.db2.gz KVYNCXZSIHYSDF-UHFFFAOYSA-N 0 0 159.641 2.457 50 0 in-vitro AEAARN CSc1cccs1 160928 168312731 /nfs/dbraw/zinc/31/27/31/168312731.db2.gz ZLSMPEVZXWDWEK-UHFFFAOYSA-N 0 0 130.237 2.470 50 0 in-vitro AEAARN CSc1cccnc1Cl 39240342 168312766 /nfs/dbraw/zinc/31/27/66/168312766.db2.gz BJUKNAFHUOPAPJ-UHFFFAOYSA-N 0 0 159.641 2.457 50 0 in-vitro AEAARN CSc1ccccc1NC(N)=S 2528127 168312849 /nfs/dbraw/zinc/31/28/49/168312849.db2.gz SFMWWKUSCXABIB-UHFFFAOYSA-N 0 0 198.316 2.064 50 0 in-vitro AEAARN CSc1cccc(NC(C)=O)c1 362997 168312895 /nfs/dbraw/zinc/31/28/95/168312895.db2.gz DFRHNWNBWOIBRW-UHFFFAOYSA-N 0 0 181.260 2.367 50 0 in-vitro AEAARN CSc1cccc(C=O)c1 19088190 168312918 /nfs/dbraw/zinc/31/29/18/168312918.db2.gz XJNCVVVHUWTVCB-UHFFFAOYSA-N 0 0 152.218 2.221 50 0 in-vitro AEAARN CSc1ccnc(Cl)c1 14982424 168313169 /nfs/dbraw/zinc/31/31/69/168313169.db2.gz CCXGNCREYVMEOL-UHFFFAOYSA-N 0 0 159.641 2.457 50 0 in-vitro AEAARN CSc1cccc(NC(N)=S)c1 13658987 168313205 /nfs/dbraw/zinc/31/32/05/168313205.db2.gz LXQSOEIIWYHVFA-UHFFFAOYSA-N 0 0 198.316 2.064 50 0 AEAARN CSc1ccoc1C 2509929 168313260 /nfs/dbraw/zinc/31/32/60/168313260.db2.gz OQVAOEIMSKZGAL-UHFFFAOYSA-N 0 0 128.196 2.310 50 0 endogenous,in-man AEAARN CSc1ccccc1O 1701825 168313370 /nfs/dbraw/zinc/31/33/70/168313370.db2.gz SOOARYARZPXNAL-UHFFFAOYSA-N 0 0 140.207 2.114 50 0 endogenous,in-man AEAARN CSc1nc(Cl)c2cccn2n1 30677662 168313661 /nfs/dbraw/zinc/31/36/61/168313661.db2.gz LLXWRYLNACYLMU-UHFFFAOYSA-N 0 0 199.666 2.105 50 0 in-vitro AEAARN CSc1nc2ccccc2[nH]1 81371 168313883 /nfs/dbraw/zinc/31/38/83/168313883.db2.gz OCKJFOHZLXIAAT-UHFFFAOYSA-N 0 0 164.233 2.285 50 0 in-vitro AEAARN CSc1nc(C)cs1 114813694 168313936 /nfs/dbraw/zinc/31/39/36/168313936.db2.gz VYWSGUJCLTXPHA-UHFFFAOYSA-N 0 0 145.252 2.173 50 0 AEAARN CSc1nc(Cl)cc2nccn12 8764163 168314046 /nfs/dbraw/zinc/31/40/46/168314046.db2.gz KIXSIGPHKDVKFA-UHFFFAOYSA-N 0 0 199.666 2.105 50 0 in-vitro AEAARN CSc1nc(C)cc(Cl)n1 393604 168314166 /nfs/dbraw/zinc/31/41/66/168314166.db2.gz ALMBOXQFPLQVLF-UHFFFAOYSA-N 0 0 174.656 2.160 50 0 in-vitro AEAARN CSc1n[nH]c(-c2ccccc2)n1 1023614 168314403 /nfs/dbraw/zinc/31/44/03/168314403.db2.gz HKFUGORCXQUEIS-UHFFFAOYSA-N 0 0 191.259 2.194 50 0 in-vitro AEAARN CSc1nc(C)c2c(n1)CCCC2 6703470 168314435 /nfs/dbraw/zinc/31/44/35/168314435.db2.gz ASGUINVRPAKPAS-UHFFFAOYSA-N 0 0 194.303 2.386 50 0 AEAARN CSc1nc(Cl)ncc1C 85788702 168314484 /nfs/dbraw/zinc/31/44/84/168314484.db2.gz DYYRBQZEBNOILZ-UHFFFAOYSA-N 0 0 174.656 2.160 50 0 in-vitro AEAARN CSc1nc2ccc(C)nc2o1 40450067 168314488 /nfs/dbraw/zinc/31/44/88/168314488.db2.gz WGHAGNLSJPJJSD-UHFFFAOYSA-N 0 0 180.232 2.253 50 0 AEAARN CSc1nc(Cl)c2cc[nH]c2n1 5641015 168314519 /nfs/dbraw/zinc/31/45/19/168314519.db2.gz WEGGBXZHIWVHOI-UHFFFAOYSA-N 0 0 199.666 2.333 50 0 in-vitro AEAARN CSc1nc(Cl)nc2[nH]ccc12 115046299 168314847 /nfs/dbraw/zinc/31/48/47/168314847.db2.gz ICRQADQROKOHKH-UHFFFAOYSA-N 0 0 199.666 2.333 50 0 AEAARN CSc1nc(C)cc(=S)[nH]1 1675804 168315333 /nfs/dbraw/zinc/31/53/33/168315333.db2.gz PWIVSHYPWDPRDY-UHFFFAOYSA-N 0 0 172.278 2.170 50 0 AEAARN CSc1ncnc2ccccc12 4268500 168315821 /nfs/dbraw/zinc/31/58/21/168315821.db2.gz COABNVNLVJLMAS-UHFFFAOYSA-N 0 0 176.244 2.352 50 0 AEAARN CSc1ncccc1C 13222447 168315826 /nfs/dbraw/zinc/31/58/26/168315826.db2.gz PRGKIYGFVLGXPA-UHFFFAOYSA-N 0 0 139.223 2.112 50 0 in-vitro AEAARN CSc1ncnc2sccc12 39192710 168315926 /nfs/dbraw/zinc/31/59/26/168315926.db2.gz BIPMZEADPPHPSP-UHFFFAOYSA-N 0 0 182.273 2.413 50 0 AEAARN CSc1nnc(C(C)C)n1C1CC1 72301269 168316019 /nfs/dbraw/zinc/31/60/19/168316019.db2.gz VTOZSPRQTKIFRE-UHFFFAOYSA-N 0 0 197.307 2.458 50 0 AEAARN CSc1nc2cnccc2s1 84225462 168316028 /nfs/dbraw/zinc/31/60/28/168316028.db2.gz GQRXKRXOLVOTMQ-UHFFFAOYSA-N 0 0 182.273 2.413 50 0 AEAARN CSc1nnc(-c2ccccc2)o1 271850 168316083 /nfs/dbraw/zinc/31/60/83/168316083.db2.gz JVTKECPNVZDYJL-UHFFFAOYSA-N 0 0 192.243 2.459 50 0 AEAARN CSc1nc2ccccc2n1C 1042135 168316151 /nfs/dbraw/zinc/31/61/51/168316151.db2.gz WXOHRQAMBKXWME-UHFFFAOYSA-N 0 0 178.260 2.295 50 0 in-vitro AEAARN CSc1ncnc2ccsc12 40017816 168316269 /nfs/dbraw/zinc/31/62/69/168316269.db2.gz NOWCPGFPUOCQSF-UHFFFAOYSA-N 0 0 182.273 2.413 50 0 AEAARN CSc1ncc(C)c(Cl)n1 82399247 168316364 /nfs/dbraw/zinc/31/63/64/168316364.db2.gz QZXWPYARYIQHIS-UHFFFAOYSA-N 0 0 174.656 2.160 50 0 in-vitro AEAARN CSc1nnc(-c2ccco2)o1 73375 168316414 /nfs/dbraw/zinc/31/64/14/168316414.db2.gz ZSXRLPLKYFHLDI-UHFFFAOYSA-N 0 0 182.204 2.052 50 0 AEAARN CSc1ncc(C(F)(F)F)cn1 8496947 168316857 /nfs/dbraw/zinc/31/68/57/168316857.db2.gz RDQBBHLMFHPEIC-UHFFFAOYSA-N 0 0 194.181 2.217 50 0 AEAARN CSc1nc2nc(C)ccc2o1 40449739 168316862 /nfs/dbraw/zinc/31/68/62/168316862.db2.gz RCLQQPAEIFKRHI-UHFFFAOYSA-N 0 0 180.232 2.253 50 0 in-vitro AEAARN CSc1ncccc1Cl 39647308 168316898 /nfs/dbraw/zinc/31/68/98/168316898.db2.gz WGGXTBMWWROJGF-UHFFFAOYSA-N 0 0 159.641 2.457 50 0 AEAARN CSc1nccc(C(F)(F)F)n1 2557793 168316930 /nfs/dbraw/zinc/31/69/30/168316930.db2.gz RPTPMLRDQUSBRC-UHFFFAOYSA-N 0 0 194.181 2.217 50 0 AEAARN C[C@@H](C1CC1)N(C)C(=O)C1CCCC1 58307762 168330316 /nfs/dbraw/zinc/33/03/16/168330316.db2.gz RDTIJFNEEDBBLU-VIFPVBQESA-N 0 0 195.306 2.434 50 0 AEAARN C[C@@H](C1CC1)N(C)C(=O)c1ccoc1 32907091 168331634 /nfs/dbraw/zinc/33/16/34/168331634.db2.gz OYOMQNHSLOLHFD-QMMMGPOBSA-N 0 0 193.246 2.150 50 0 AEAARN C[C@@H](CCO)c1ccccc1 3861361 168338793 /nfs/dbraw/zinc/33/87/93/168338793.db2.gz SQGBBDFDRHDJCJ-VIFPVBQESA-N 0 0 150.221 2.173 50 0 in-vitro AEAARN C[C@@H](CCO)CC(C)(C)C 2026704 168338825 /nfs/dbraw/zinc/33/88/25/168338825.db2.gz BODRLKRKPXBDBN-QMMMGPOBSA-N 0 0 144.258 2.441 50 0 endogenous,in-man AEAARN C[C@@H](CCO)c1ccsc1 205429889 168339432 /nfs/dbraw/zinc/33/94/32/168339432.db2.gz YYKIVGOLWIEGQX-ZETCQYMHSA-N 0 0 156.250 2.234 50 0 AEAARN C[C@@H](CCO)c1ccc(F)cc1 41168172 168339787 /nfs/dbraw/zinc/33/97/87/168339787.db2.gz FXJLBCDDVIAJOM-QMMMGPOBSA-N 0 0 168.211 2.312 50 0 AEAARN C[C@@H](CO)C1CCCCC1 1571260 168347761 /nfs/dbraw/zinc/34/77/61/168347761.db2.gz IRIVQXLOJHCXIE-QMMMGPOBSA-N 0 0 142.242 2.195 50 0 AEAARN C[C@@H](CO)CC(C)(C)C 1609022 168349264 /nfs/dbraw/zinc/34/92/64/168349264.db2.gz ZNRVRWHPZZOTIE-SSDOTTSWSA-N 0 0 130.231 2.051 50 0 in-vitro AEAARN C[C@@H](CO)c1c[nH]c2ccccc12 137549533 168352108 /nfs/dbraw/zinc/35/21/08/168352108.db2.gz BQJNIKZTDTZGFT-QMMMGPOBSA-N 0 0 175.231 2.264 50 0 AEAARN C[C@@H](CO)c1cccc(Cl)c1 78946154 168352240 /nfs/dbraw/zinc/35/22/40/168352240.db2.gz RMWJEAVTPAPDOR-ZETCQYMHSA-N 0 0 170.639 2.436 50 0 AEAARN C[C@@H](CO)Oc1ccc(Cl)cc1 39436343 168353301 /nfs/dbraw/zinc/35/33/01/168353301.db2.gz ULXGJWWZHKJAMQ-ZETCQYMHSA-N 0 0 186.638 2.100 50 0 in-vitro AEAARN C[C@@H](Cc1cc(N)n[nH]1)C(C)(C)C 72266424 168353636 /nfs/dbraw/zinc/35/36/36/168353636.db2.gz RVWZQJWLAVUWMO-ZETCQYMHSA-N 0 0 181.283 2.217 50 0 in-vitro AEAARN C[C@@H](Cc1nnc(N)o1)CC(C)(C)C 36889413 168354161 /nfs/dbraw/zinc/35/41/61/168354161.db2.gz BSZZYLXEFCXXSZ-ZETCQYMHSA-N 0 0 197.282 2.267 50 0 in-vitro AEAARN C[C@@H](F)CC(F)(F)F 59336390 168356216 /nfs/dbraw/zinc/35/62/16/168356216.db2.gz DFLXFUYFWQZKGT-GSVOUGTGSA-N 0 0 130.084 2.297 50 0 in-vitro AEAARN C[C@@H](N)c1nc(C2CCCCC2)no1 21512045 168371421 /nfs/dbraw/zinc/37/14/21/168371421.db2.gz BZZVOBFGQOVPFS-SSDOTTSWSA-N 0 0 195.266 2.137 50 0 in-vitro AEAARN C[C@@H](N)c1ncc(-c2ccccc2)o1 11587047 168373383 /nfs/dbraw/zinc/37/33/83/168373383.db2.gz ZMYNPJZRCCAZCT-MRVPVSSYSA-N 0 0 188.230 2.361 50 0 in-vitro AEAARN C[C@@H](NC(=O)c1ccsc1)C1CC1 32748169 168377085 /nfs/dbraw/zinc/37/70/85/168377085.db2.gz WWNKMBKIJLEKBY-SSDOTTSWSA-N 0 0 195.287 2.276 50 0 AEAARN C[C@@H](NC(=O)C1CCCC1)C1CC1 39985015 168377134 /nfs/dbraw/zinc/37/71/34/168377134.db2.gz JKSDVGYANMYOFL-MRVPVSSYSA-N 0 0 181.279 2.091 50 0 AEAARN C[C@@H](NC(=O)C1CCC1)c1ccco1 48314164 168377246 /nfs/dbraw/zinc/37/72/46/168377246.db2.gz FBAQOARTYZXGQB-MRVPVSSYSA-N 0 0 193.246 2.257 50 0 AEAARN C[C@@H](NC(=O)N(C)C)c1ccccc1 5532899 168377656 /nfs/dbraw/zinc/37/76/56/168377656.db2.gz ROJWQAWTWYXJNM-SECBINFHSA-N 0 0 192.262 2.019 50 0 AEAARN C[C@@H](NC(=O)C1CCCCC1)C1CC1 39985013 168377711 /nfs/dbraw/zinc/37/77/11/168377711.db2.gz XWLITZKNASMRPX-SECBINFHSA-N 0 0 195.306 2.481 50 0 AEAARN C[C@@H](NC(=O)C1CC1)c1ccccc1 357429 168377818 /nfs/dbraw/zinc/37/78/18/168377818.db2.gz NVEDNAPMXDKXSK-SECBINFHSA-N 0 0 189.258 2.274 50 0 AEAARN Cc1nc(-c2ccccc2C)n[nH]1 36960677 168930100 /nfs/dbraw/zinc/93/01/00/168930100.db2.gz OQGCXQCOHCHBNB-UHFFFAOYSA-N 0 0 173.219 2.089 50 0 in-vitro AEAARN C[C@@H](O)CCCc1ccccc1 6036409 168388721 /nfs/dbraw/zinc/38/87/21/168388721.db2.gz ZFVFQRLBTBBQSK-SNVBAGLBSA-N 0 0 164.248 2.390 50 0 AEAARN C[C@@H](O)CCCC[C@H]1CCCO1 5532279 168388976 /nfs/dbraw/zinc/38/89/76/168388976.db2.gz XHCFFBMRQNHLBP-ZJUUUORDSA-N 0 0 172.268 2.107 50 0 AEAARN C[C@@H](O)CCCC[C@@H]1CCCO1 5532276 168389251 /nfs/dbraw/zinc/38/92/51/168389251.db2.gz XHCFFBMRQNHLBP-NXEZZACHSA-N 0 0 172.268 2.107 50 0 AEAARN C[C@@H](O)CCCOCc1ccccc1 36404745 168389354 /nfs/dbraw/zinc/38/93/54/168389354.db2.gz MQAOYJYQYFYYIE-LLVKDONJSA-N 0 0 194.274 2.364 50 0 in-vitro AEAARN C[C@@H](O)CCCC(F)(F)F 82113824 168389471 /nfs/dbraw/zinc/38/94/71/168389471.db2.gz MYBACPGEQCKHJA-RXMQYKEDSA-N 0 0 156.147 2.100 50 0 AEAARN C[C@@H](O)C1CCCCCC1 82839161 168390045 /nfs/dbraw/zinc/39/00/45/168390045.db2.gz VACFFEJPHIAXMP-MRVPVSSYSA-N 0 0 142.242 2.338 50 0 in-vitro AEAARN C[C@@H](O)CCc1c[nH]c2ccccc12 72210218 168390688 /nfs/dbraw/zinc/39/06/88/168390688.db2.gz RWLPLBXGOXBTLR-SECBINFHSA-N 0 0 189.258 2.481 50 0 AEAARN C[C@@H](O)CCc1ccc(N(C)C)cc1 4344052 168390863 /nfs/dbraw/zinc/39/08/63/168390863.db2.gz UDQLHDHAXFJAQV-SNVBAGLBSA-N 0 0 193.290 2.066 50 0 AEAARN C[C@@H](O)CCc1ccccc1 1850864 168391395 /nfs/dbraw/zinc/39/13/95/168391395.db2.gz GDWRKZLROIFUML-SECBINFHSA-N 0 0 150.221 2.000 50 0 endogenous,in-man AEAARN C[C@@H](O)COc1ccccc1Cl 1641214 168395503 /nfs/dbraw/zinc/39/55/03/168395503.db2.gz JEESPINTVCBSTA-SSDOTTSWSA-N 0 0 186.638 2.100 50 0 AEAARN C[C@@H](O)Cc1ccc2ccccc2n1 63037817 168396960 /nfs/dbraw/zinc/39/69/60/168396960.db2.gz DKGXPEAAAIRCLU-SECBINFHSA-N 0 0 187.242 2.158 50 0 in-vitro AEAARN C[C@@H](O)Cc1cccc(Cl)c1 32006599 168397919 /nfs/dbraw/zinc/39/79/19/168397919.db2.gz FTKJAJSPPQCNKZ-SSDOTTSWSA-N 0 0 170.639 2.263 50 0 AEAARN C[C@@H](O)Cc1cccc(Cl)c1F 96300531 168397980 /nfs/dbraw/zinc/39/79/80/168397980.db2.gz OPRVPOVVXYTGDM-ZCFIWIBFSA-N 0 0 188.629 2.402 50 0 in-vitro AEAARN C[C@@H](O)Cc1c[nH]c2ccccc12 39119698 168398111 /nfs/dbraw/zinc/39/81/11/168398111.db2.gz JXMVNHWZTQYNTJ-MRVPVSSYSA-N 0 0 175.231 2.091 50 0 AEAARN C[C@@H](O)Cc1nc2ccccc2s1 45236338 168398145 /nfs/dbraw/zinc/39/81/45/168398145.db2.gz KYXMLFYNJMFUPZ-SSDOTTSWSA-N 0 0 193.271 2.220 50 0 in-vitro AEAARN C[C@@H](O)Cc1ccc(Cl)s1 53784396 168398176 /nfs/dbraw/zinc/39/81/76/168398176.db2.gz CAIQWSAXTHHQQY-RXMQYKEDSA-N 0 0 176.668 2.325 50 0 in-vitro AEAARN C[C@@H](O)c1cc2ccccc2[nH]1 3179025 168398420 /nfs/dbraw/zinc/39/84/20/168398420.db2.gz AYDNGOXYPCMWIS-SSDOTTSWSA-N 0 0 161.204 2.221 50 0 AEAARN C[C@@H](O)c1ccc(Cl)cc1 388285 168398534 /nfs/dbraw/zinc/39/85/34/168398534.db2.gz 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187.246 2.276 50 0 in-vitro AEAARN Cc1cccc(-n2ncc(N)c2C)c1 48218401 168860297 /nfs/dbraw/zinc/86/02/97/168860297.db2.gz XCAXHPPQMCPBLJ-UHFFFAOYSA-N 0 0 187.246 2.071 50 0 AEAARN Cc1cccc(C(=O)N2CCCC2)c1 3196032 168860302 /nfs/dbraw/zinc/86/03/02/168860302.db2.gz LTUWAHJBVDUCBO-UHFFFAOYSA-N 0 0 189.258 2.231 50 0 AEAARN Cc1cccc(-n2cccc2)c1N 74310070 168860404 /nfs/dbraw/zinc/86/04/04/168860404.db2.gz LXIVREQWDCCUOE-UHFFFAOYSA-N 0 0 172.231 2.368 50 0 AEAARN Cc1cccc(C(=O)N2CCC2)c1C 12973877 168860411 /nfs/dbraw/zinc/86/04/11/168860411.db2.gz YWSBAOFIDYTDOK-UHFFFAOYSA-N 0 0 189.258 2.149 50 0 AEAARN Cc1cccc(C(=O)NCC(C)C)c1 361803 168860640 /nfs/dbraw/zinc/86/06/40/168860640.db2.gz NIHPGNMGODURLK-UHFFFAOYSA-N 0 0 191.274 2.381 50 0 AEAARN Cc1cccc(-n2nc(C)cc2N)c1 531010 168861117 /nfs/dbraw/zinc/86/11/17/168861117.db2.gz HRJSLUPAMXKPPM-UHFFFAOYSA-N 0 0 187.246 2.071 50 0 in-vitro AEAARN Cc1cccc(C(=O)NC(C)C)c1 579312 168861184 /nfs/dbraw/zinc/86/11/84/168861184.db2.gz MRSCIYJTTAKRON-UHFFFAOYSA-N 0 0 177.247 2.133 50 0 AEAARN Cc1cccc(C(=O)NC2CC2)c1C 24045345 168861308 /nfs/dbraw/zinc/86/13/08/168861308.db2.gz MBHXUTURKHTDQV-UHFFFAOYSA-N 0 0 189.258 2.196 50 0 AEAARN Cc1cccc(-c2nnco2)c1 97756685 168861618 /nfs/dbraw/zinc/86/16/18/168861618.db2.gz IUKXRBAYNRAFFQ-UHFFFAOYSA-N 0 0 160.176 2.045 50 0 AEAARN Cc1cccc(C)c1N(C)C 1651881 168861911 /nfs/dbraw/zinc/86/19/11/168861911.db2.gz SCVRZFQSPISLTD-UHFFFAOYSA-N 0 0 149.237 2.369 50 0 AEAARN Cc1cccc(C)c1NC(=O)N(C)C 397297 168862111 /nfs/dbraw/zinc/86/21/11/168862111.db2.gz FKGQOVASLBRUAN-UHFFFAOYSA-N 0 0 192.262 2.397 50 0 AEAARN Cc1cccc(C(F)F)n1 77012022 168862116 /nfs/dbraw/zinc/86/21/16/168862116.db2.gz QUEDRKKLXVSNPQ-UHFFFAOYSA-N 0 0 143.136 2.328 50 0 in-vitro AEAARN Cc1cccc(C)c1 968281 168862254 /nfs/dbraw/zinc/86/22/54/168862254.db2.gz IVSZLXZYQVIEFR-UHFFFAOYSA-N 0 0 106.168 2.303 50 0 biogenic,in-man AEAARN Cc1cccc(C)c1C=O 2582001 168862965 /nfs/dbraw/zinc/86/29/65/168862965.db2.gz QOJQBWSZHCKOLL-UHFFFAOYSA-N 0 0 134.178 2.116 50 0 in-vitro AEAARN Cc1cccc(C2(CO)CCC2)c1 84333208 168863446 /nfs/dbraw/zinc/86/34/46/168863446.db2.gz QKZFQPVZSSVMIK-UHFFFAOYSA-N 0 0 176.259 2.409 50 0 AEAARN Cc1cccc(C2CC(=O)C2)c1 72266316 168863606 /nfs/dbraw/zinc/86/36/06/168863606.db2.gz VKBCFLSMFNGVBS-UHFFFAOYSA-N 0 0 160.216 2.442 50 0 in-vitro AEAARN Cc1cccc(CCC(=O)N(C)C)c1 58268225 168864495 /nfs/dbraw/zinc/86/44/95/168864495.db2.gz IRLHVRMGPVUWPC-UHFFFAOYSA-N 0 0 191.274 2.016 50 0 AEAARN Cc1cccc(C)c1OC[C@H](C)NO 6071743 168864729 /nfs/dbraw/zinc/86/47/29/168864729.db2.gz ABMUWCMGKRQAIK-JTQLQIEISA-N 0 0 195.262 2.050 50 0 in-vitro AEAARN Cc1cccc(Cl)c1CO 44198881 168867270 /nfs/dbraw/zinc/86/72/70/168867270.db2.gz ZKIYFJNPRFWSOJ-UHFFFAOYSA-N 0 0 156.612 2.141 50 0 in-vitro AEAARN Cc1cccc(Cn2ccccc2=O)c1 40034708 168867716 /nfs/dbraw/zinc/86/77/16/168867716.db2.gz UHARSOQAKBZFPQ-UHFFFAOYSA-N 0 0 199.253 2.205 50 0 AEAARN Cc1cccc(N)c1Cl 22129869 168868444 /nfs/dbraw/zinc/86/84/44/168868444.db2.gz RQRKMXABSUYQBV-UHFFFAOYSA-N 0 0 141.601 2.231 50 0 in-vitro AEAARN Cc1cccc(F)c1F 2382174 168868483 /nfs/dbraw/zinc/86/84/83/168868483.db2.gz ZNEHIDGAPGVZSA-UHFFFAOYSA-N 0 0 128.121 2.273 50 0 in-vitro AEAARN Cc1cccc(O)c1C 1085207 168868979 /nfs/dbraw/zinc/86/89/79/168868979.db2.gz QWBBPBRQALCEIZ-UHFFFAOYSA-N 0 0 122.167 2.009 50 0 endogenous,in-man AEAARN Cc1cccc(NC(=O)N(C)C)c1C 396696 168869774 /nfs/dbraw/zinc/86/97/74/168869774.db2.gz SPUOBPMIQGRBBS-UHFFFAOYSA-N 0 0 192.262 2.397 50 0 AEAARN Cc1cccc(O[C@@H]2CCC[C@H]2O)c1 37695594 168871806 /nfs/dbraw/zinc/87/18/06/168871806.db2.gz SUEDTHZIBSJUPT-VXGBXAGGSA-N 0 0 192.258 2.287 50 0 AEAARN Cc1cccc2[nH]c(C=O)cc12 39063426 168875518 /nfs/dbraw/zinc/87/55/18/168875518.db2.gz CGUYNKDWQDSGJU-UHFFFAOYSA-N 0 0 159.188 2.289 50 0 in-vitro AEAARN Cc1cccc([S@](C)(=N)=O)c1 88463128 168875984 /nfs/dbraw/zinc/87/59/84/168875984.db2.gz QTXLWZLMRDOCNA-LLVKDONJSA-N 0 0 169.249 2.030 50 0 AEAARN Cc1cccc2c(C=O)c[nH]c12 1592423 168876240 /nfs/dbraw/zinc/87/62/40/168876240.db2.gz KTUFZHVVJBHGKZ-UHFFFAOYSA-N 0 0 159.188 2.289 50 0 in-vitro AEAARN Cc1cccc2c(C=O)cn(C)c12 14592128 168876596 /nfs/dbraw/zinc/87/65/96/168876596.db2.gz FWIFXCARKJCTGL-UHFFFAOYSA-N 0 0 173.215 2.299 50 0 in-vitro AEAARN Cc1cccc2[nH]ccc12 2141018 168876859 /nfs/dbraw/zinc/87/68/59/168876859.db2.gz PZOUSPYUWWUPPK-UHFFFAOYSA-N 0 0 131.178 2.476 50 0 in-vitro AEAARN Cc1cccc2c1NC(=O)C2(C)C 22001142 168877679 /nfs/dbraw/zinc/87/76/79/168877679.db2.gz MWOVEBYJRFGAKQ-UHFFFAOYSA-N 0 0 175.231 2.225 50 0 in-vitro AEAARN Cc1cccc2ncc(Cl)n12 89201816 168881103 /nfs/dbraw/zinc/88/11/03/168881103.db2.gz NTXUDLSLVUMIKK-UHFFFAOYSA-N 0 0 166.611 2.296 50 0 AEAARN Cc1cccc2cc(O)cnc12 79019749 168881225 /nfs/dbraw/zinc/88/12/25/168881225.db2.gz QKGIFAKVYMNTHS-UHFFFAOYSA-N 0 0 159.188 2.249 50 0 in-vitro AEAARN Cc1ccccc1-c1cccc(=O)[nH]1 5285986 168881636 /nfs/dbraw/zinc/88/16/36/168881636.db2.gz QHUKZSBVVXZUKQ-UHFFFAOYSA-N 0 0 185.226 2.350 50 0 in-vitro AEAARN Cc1cccc2ccc(C=O)nc12 1526685 168881655 /nfs/dbraw/zinc/88/16/55/168881655.db2.gz MNRCIPOFTIYSAD-UHFFFAOYSA-N 0 0 171.199 2.356 50 0 AEAARN Cc1ccccc1-c1c(N)n[nH]c1C 19045571 168882089 /nfs/dbraw/zinc/88/20/89/168882089.db2.gz LLVYJCCODYKXQQ-UHFFFAOYSA-N 0 0 187.246 2.276 50 0 AEAARN Cc1cccc2cc3c(N)n[nH]c3nc12 6493826 168882219 /nfs/dbraw/zinc/88/22/19/168882219.db2.gz PCLGAUSAWJASGN-UHFFFAOYSA-N 0 0 198.229 2.002 50 0 AEAARN Cc1ccccc1-c1ncc(C=O)cn1 4503365 168882639 /nfs/dbraw/zinc/88/26/39/168882639.db2.gz YEDAXYCLTUUWOY-UHFFFAOYSA-N 0 0 198.225 2.265 50 0 in-vitro AEAARN Cc1ccccc1-c1cnccn1 34604289 168883041 /nfs/dbraw/zinc/88/30/41/168883041.db2.gz LPBGXCVUYBNYLT-UHFFFAOYSA-N 0 0 170.215 2.452 50 0 AEAARN Cc1ccccc1C1N=NC(=S)O1 1510006 168883152 /nfs/dbraw/zinc/88/31/52/168883152.db2.gz HNFIJWNVPWXSOL-UHFFFAOYSA-N 0 0 192.243 2.334 50 0 in-vitro AEAARN Cc1ccccc1-c1nsc(N)n1 20388102 168883377 /nfs/dbraw/zinc/88/33/77/168883377.db2.gz PWEGXIVBAQDBEU-UHFFFAOYSA-N 0 0 191.259 2.096 50 0 AEAARN Cc1ccn(-c2ccccc2)n1 251887 168885478 /nfs/dbraw/zinc/88/54/78/168885478.db2.gz RJXLUGSJEMSDPK-UHFFFAOYSA-N 0 0 158.204 2.181 50 0 AEAARN Cc1ccnc(-c2ccccn2)c1 16363105 168887904 /nfs/dbraw/zinc/88/79/04/168887904.db2.gz OHSRAWAUPZWNKY-UHFFFAOYSA-N 0 0 170.215 2.452 50 0 AEAARN Cc1ccn(CCc2ccccc2)n1 34538934 168888632 /nfs/dbraw/zinc/88/86/32/168888632.db2.gz QGPYNAGMLOWLQT-UHFFFAOYSA-N 0 0 186.258 2.434 50 0 AEAARN Cc1ccnc(-c2cccc(N)c2)n1 68592361 168888715 /nfs/dbraw/zinc/88/87/15/168888715.db2.gz BBFSXYFGHMYGKI-UHFFFAOYSA-N 0 0 185.230 2.034 50 0 AEAARN Cc1ccnc2c(N)cccc12 1440381 168890856 /nfs/dbraw/zinc/89/08/56/168890856.db2.gz JRIMCEIADALFEE-UHFFFAOYSA-N 0 0 158.204 2.125 50 0 AEAARN Cc1ccnc([C@H](O)c2ccccc2)c1 82643525 168890864 /nfs/dbraw/zinc/89/08/64/168890864.db2.gz HABSCARMXAYWDV-CYBMUJFWSA-N 0 0 199.253 2.472 50 0 AEAARN Cc1ccncc1Br 331645 168891546 /nfs/dbraw/zinc/89/15/46/168891546.db2.gz GSQZOLXWFQQJHJ-UHFFFAOYSA-N 0 0 172.025 2.153 50 0 in-vitro AEAARN Cc1cc[nH]c2cc(=O)ccc1-2 34604229 168891728 /nfs/dbraw/zinc/89/17/28/168891728.db2.gz GXFFWHIKMRPHIV-UHFFFAOYSA-N 0 0 159.188 2.249 50 0 AEAARN Cc1ccncc1C(F)(F)F 67802807 168892117 /nfs/dbraw/zinc/89/21/17/168892117.db2.gz PVOMDMLETFHJKN-UHFFFAOYSA-N 0 0 161.126 2.409 50 0 in-vitro AEAARN Cc1ccnn1C1CCCC1 12396784 168892665 /nfs/dbraw/zinc/89/26/65/168892665.db2.gz GBECUYVZZAGNFW-UHFFFAOYSA-N 0 0 150.225 2.307 50 0 AEAARN Cc1ccoc1C(=O)NC(C)(C)C 482078 168893777 /nfs/dbraw/zinc/89/37/77/168893777.db2.gz VNRLMHZVLBEIAM-UHFFFAOYSA-N 0 0 181.235 2.116 50 0 AEAARN Cc1ccsc1C(=O)NCC1CC1 32909790 168895605 /nfs/dbraw/zinc/89/56/05/168895605.db2.gz YZPWNKZISVFBAI-UHFFFAOYSA-N 0 0 195.287 2.196 50 0 AEAARN Cc1ccsc1C 1845895 168895942 /nfs/dbraw/zinc/89/59/42/168895942.db2.gz BZYUMXXOAYSFOW-UHFFFAOYSA-N 0 0 112.197 2.365 50 0 endogenous,in-man AEAARN Cc1ccsc1C1N=NC(=S)O1 26516724 168895958 /nfs/dbraw/zinc/89/59/58/168895958.db2.gz JFVPDKXAJAGNTR-UHFFFAOYSA-N 0 0 198.272 2.395 50 0 AEAARN Cc1cn2cc(C)sc2n1 96191400 168899480 /nfs/dbraw/zinc/89/94/80/168899480.db2.gz VWHQYKUWPFOEHP-UHFFFAOYSA-N 0 0 152.222 2.013 50 0 AEAARN Cc1cnc(Br)s1 19046001 168900298 /nfs/dbraw/zinc/90/02/98/168900298.db2.gz FJPZHYAYNAUKKA-UHFFFAOYSA-N 0 0 178.054 2.214 50 0 in-vitro AEAARN Cc1cnc(-c2cc[nH]n2)c(C)c1 95698943 168900562 /nfs/dbraw/zinc/90/05/62/168900562.db2.gz INJFPDGDCKCFHY-UHFFFAOYSA-N 0 0 173.219 2.089 50 0 AEAARN Cc1cnc(-n2cccc2)s1 1519966 168901278 /nfs/dbraw/zinc/90/12/78/168901278.db2.gz OYCPGVAQKXJRHP-UHFFFAOYSA-N 0 0 164.233 2.242 50 0 in-vitro AEAARN Cc1cnc(C2CC2)nc1Cl 96311369 168903807 /nfs/dbraw/zinc/90/38/07/168903807.db2.gz WOFOSIYESZBHMS-UHFFFAOYSA-N 0 0 168.627 2.316 50 0 AEAARN Cc1cnc(Cl)c(C)c1 39239446 168904206 /nfs/dbraw/zinc/90/42/06/168904206.db2.gz FGUVEKFEQISNDB-UHFFFAOYSA-N 0 0 141.601 2.352 50 0 in-vitro AEAARN Cc1cnc(Cl)nc1Cl 1670097 168904289 /nfs/dbraw/zinc/90/42/89/168904289.db2.gz DQXNTSXKIUZJJS-UHFFFAOYSA-N 0 0 163.007 2.092 50 0 in-vitro AEAARN Cc1cnc(NC(=O)C(C)(C)C)s1 13330239 168904393 /nfs/dbraw/zinc/90/43/93/168904393.db2.gz WVHKGWAMWPBOPQ-UHFFFAOYSA-N 0 0 198.291 2.436 50 0 AEAARN Cc1cnc(NC(=O)C2CCC2)s1 253471 168905306 /nfs/dbraw/zinc/90/53/06/168905306.db2.gz VCKNRPVOHXBMAF-UHFFFAOYSA-N 0 0 196.275 2.190 50 0 AEAARN Cc1cnc(Cl)c(Cl)n1 39318489 168905425 /nfs/dbraw/zinc/90/54/25/168905425.db2.gz IMCQXCPTQKOHCY-UHFFFAOYSA-N 0 0 163.007 2.092 50 0 in-vitro AEAARN Cc1cncc(Br)c1 331876 168909542 /nfs/dbraw/zinc/90/95/42/168909542.db2.gz ADCLTLQMVAEBLB-UHFFFAOYSA-N 0 0 172.025 2.153 50 0 in-vitro AEAARN Cc1cncc(CCC(C)C)n1 32134634 168910344 /nfs/dbraw/zinc/91/03/44/168910344.db2.gz OESNKUIGZMJYKH-UHFFFAOYSA-N 0 0 164.252 2.374 50 0 AEAARN Cc1cnccc1[C@@H](O)c1ccccc1 160024554 168912988 /nfs/dbraw/zinc/91/29/88/168912988.db2.gz YTDWWBUZQCLRNJ-ZDUSSCGKSA-N 0 0 199.253 2.472 50 0 AEAARN Cc1cnccc1[C@H](O)c1ccccc1 160024461 168914580 /nfs/dbraw/zinc/91/45/80/168914580.db2.gz YTDWWBUZQCLRNJ-CYBMUJFWSA-N 0 0 199.253 2.472 50 0 AEAARN Cc1cnn(-c2ccccc2)c1 5423219 168915112 /nfs/dbraw/zinc/91/51/12/168915112.db2.gz ADHPAHRITFHGGD-UHFFFAOYSA-N 0 0 158.204 2.181 50 0 AEAARN Cc1csc(C)c1 1845884 168918848 /nfs/dbraw/zinc/91/88/48/168918848.db2.gz CPULIKNSOUFMPL-UHFFFAOYSA-N 0 0 112.197 2.365 50 0 endogenous,in-man AEAARN Cc1coc2ncnc(Cl)c12 91690706 168918918 /nfs/dbraw/zinc/91/89/18/168918918.db2.gz BEWBKSZFUCZYQP-UHFFFAOYSA-N 0 0 168.583 2.185 50 0 AEAARN Cc1csc(Br)n1 4198760 168919617 /nfs/dbraw/zinc/91/96/17/168919617.db2.gz KLFWJAAGXUDNIS-UHFFFAOYSA-N 0 0 178.054 2.214 50 0 in-vitro AEAARN Cc1csc(=N)n1CCC(C)C 102195938 168919891 /nfs/dbraw/zinc/91/98/91/168919891.db2.gz GJIHDKNIAGTZQP-UHFFFAOYSA-N 0 0 184.308 2.384 50 0 AEAARN Cc1csc(N2CCCC2)n1 3394938 168920440 /nfs/dbraw/zinc/92/04/40/168920440.db2.gz XFAABPUSPQCRIY-UHFFFAOYSA-N 0 0 168.265 2.052 50 0 AEAARN Cc1csc(Cc2ccccn2)n1 39148305 168920765 /nfs/dbraw/zinc/92/07/65/168920765.db2.gz YKMZZWADKYKWAT-UHFFFAOYSA-N 0 0 190.271 2.437 50 0 AEAARN Cc1csc(NC(C)C)n1 371911 168920812 /nfs/dbraw/zinc/92/08/12/168920812.db2.gz ZSMPXLJQCKPGFF-UHFFFAOYSA-N 0 0 156.254 2.272 50 0 AEAARN Cc1csc(NC(=O)C(C)C)n1 5756469 168920847 /nfs/dbraw/zinc/92/08/47/168920847.db2.gz WPYMXUMPYMCFRQ-UHFFFAOYSA-N 0 0 184.264 2.046 50 0 AEAARN Cc1csc(NCC(F)(F)F)n1 21009293 168920910 /nfs/dbraw/zinc/92/09/10/168920910.db2.gz YMUOHJORSZWWJM-UHFFFAOYSA-N 0 0 196.197 2.426 50 0 in-vitro AEAARN Cc1csc(NC[C@@H]2CCCO2)n1 21013645 168921058 /nfs/dbraw/zinc/92/10/58/168921058.db2.gz VWLMRMKWLYRBMA-QMMMGPOBSA-N 0 0 198.291 2.042 50 0 AEAARN Cc1csc(NC2CC2)n1 19988844 168921390 /nfs/dbraw/zinc/92/13/90/168921390.db2.gz QHYKBSROBGBUJS-UHFFFAOYSA-N 0 0 154.238 2.026 50 0 in-vitro AEAARN Cc1csc([C@@H](N)C(F)(F)F)n1 71788774 168922499 /nfs/dbraw/zinc/92/24/99/168922499.db2.gz SUPJEZHLZHSOJF-SCSAIBSYSA-N 0 0 196.197 2.014 50 0 AEAARN Cc1n[nH]c(C)c1-c1ccccc1N 22175953 168924884 /nfs/dbraw/zinc/92/48/84/168924884.db2.gz JYOXGDPYEUEAFQ-UHFFFAOYSA-N 0 0 187.246 2.276 50 0 in-vitro AEAARN Cc1[nH]nc(N)c1-c1ccc(F)cc1 1043100 168925070 /nfs/dbraw/zinc/92/50/70/168925070.db2.gz LRMAIRSHUYHWRN-UHFFFAOYSA-N 0 0 191.209 2.106 50 0 in-vitro AEAARN Cc1[nH]nc(N)c1-c1cccs1 8701430 168925430 /nfs/dbraw/zinc/92/54/30/168925430.db2.gz LTNSHOVGLDMJRU-UHFFFAOYSA-N 0 0 179.248 2.029 50 0 in-vitro AEAARN Cc1nc(C)c(Cl)c(Cl)n1 34614304 168934229 /nfs/dbraw/zinc/93/42/29/168934229.db2.gz GCOLCOMAZNJNON-UHFFFAOYSA-N 0 0 177.034 2.400 50 0 in-vitro AEAARN Cc1nc(C2CC2)nc(Cl)c1F 12506154 168937774 /nfs/dbraw/zinc/93/77/74/168937774.db2.gz GWTQXXRCLBELDX-UHFFFAOYSA-N 0 0 186.617 2.455 50 0 AEAARN Cc1nc(C2CC2)cs1 34476585 168937853 /nfs/dbraw/zinc/93/78/53/168937853.db2.gz UOCFNLNJEUFKLO-UHFFFAOYSA-N 0 0 139.223 2.329 50 0 AEAARN Cc1nc(Cl)cnc1Cl 95761837 168942731 /nfs/dbraw/zinc/94/27/31/168942731.db2.gz YAZQZUDHCRIFSY-UHFFFAOYSA-N 0 0 163.007 2.092 50 0 AEAARN Cc1nc(Cl)c(F)c(Cl)n1 34136013 168942805 /nfs/dbraw/zinc/94/28/05/168942805.db2.gz IWPZWKNMDQSDQP-UHFFFAOYSA-N 0 0 180.997 2.231 50 0 in-vitro AEAARN Cc1nc(Cl)nc(Cl)c1C 1681183 168942841 /nfs/dbraw/zinc/94/28/41/168942841.db2.gz BFXIDUSEHNCLTP-UHFFFAOYSA-N 0 0 177.034 2.400 50 0 in-vitro AEAARN Cc1nc(Cl)nc(Cl)c1F 39957224 168942918 /nfs/dbraw/zinc/94/29/18/168942918.db2.gz IYGLMCCNOPCDCR-UHFFFAOYSA-N 0 0 180.997 2.231 50 0 in-vitro AEAARN Cc1nc(F)ccc1Cl 238539365 168943005 /nfs/dbraw/zinc/94/30/05/168943005.db2.gz RPIHPRJTXORCRM-UHFFFAOYSA-N 0 0 145.564 2.183 50 0 AEAARN Cc1nc(F)ccc1Br 2384023 168943370 /nfs/dbraw/zinc/94/33/70/168943370.db2.gz GUYGQQWIKZLHTP-UHFFFAOYSA-N 0 0 190.015 2.292 50 0 in-vitro AEAARN Cc1nc(Cl)c(C)nc1Cl 12958581 168943390 /nfs/dbraw/zinc/94/33/90/168943390.db2.gz NKIZSFXAIKPBCL-UHFFFAOYSA-N 0 0 177.034 2.400 50 0 in-vitro AEAARN Cc1nc(Cl)cc(C(F)F)n1 150183865 168943418 /nfs/dbraw/zinc/94/34/18/168943418.db2.gz MLFZHDYMKBWOPI-UHFFFAOYSA-N 0 0 178.569 2.376 50 0 AEAARN Cc1nc(Cl)ncc1OC(F)F 96395126 168943575 /nfs/dbraw/zinc/94/35/75/168943575.db2.gz FQMJYNWKZGMCTF-UHFFFAOYSA-N 0 0 194.568 2.040 50 0 AEAARN Cc1nc(Cl)nc(C)c1Cl 34174066 168943995 /nfs/dbraw/zinc/94/39/95/168943995.db2.gz RUQQKYAEQGBNCT-UHFFFAOYSA-N 0 0 177.034 2.400 50 0 AEAARN Cc1nc(Cl)cc(Cl)n1 1668486 168944078 /nfs/dbraw/zinc/94/40/78/168944078.db2.gz FIMUTBLUWQGTIJ-UHFFFAOYSA-N 0 0 163.007 2.092 50 0 in-vitro AEAARN Cc1nc(N)sc1-c1cccnc1 19683211 168946744 /nfs/dbraw/zinc/94/67/44/168946744.db2.gz MAVGRLBVTRDWKC-UHFFFAOYSA-N 0 0 191.259 2.096 50 0 AEAARN Cc1nc(N)sc1Cc1ccco1 3888717 168946904 /nfs/dbraw/zinc/94/69/04/168946904.db2.gz FLGXEJHFTPXBSW-UHFFFAOYSA-N 0 0 194.259 2.218 50 0 AEAARN Cc1nc(N)sc1CC(C)C 166960582 168947644 /nfs/dbraw/zinc/94/76/44/168947644.db2.gz JCVXQWVLGLATLM-UHFFFAOYSA-N 0 0 170.281 2.232 50 0 AEAARN Cc1nc2c(F)cccc2cc1N 143258576 168952694 /nfs/dbraw/zinc/95/26/94/168952694.db2.gz IARKJQHRKMYCBU-UHFFFAOYSA-N 0 0 176.194 2.265 50 0 in-vitro AEAARN Cc1nc2cc3c(cc2s1)OCO3 78137 168956278 /nfs/dbraw/zinc/95/62/78/168956278.db2.gz DYHNUNYGLLPGKS-UHFFFAOYSA-N 0 0 193.227 2.333 50 0 AEAARN Cc1nc2cc(N)ccc2s1 294934 168957174 /nfs/dbraw/zinc/95/71/74/168957174.db2.gz GPWQHYMVUZYWIK-UHFFFAOYSA-N 0 0 164.233 2.187 50 0 AEAARN Cc1nc2cc(O)ccc2s1 78988 168957213 /nfs/dbraw/zinc/95/72/13/168957213.db2.gz LAKVUPMDDFICNR-UHFFFAOYSA-N 0 0 165.217 2.310 50 0 in-vitro AEAARN Cc1nc2cc(C)c(N)cc2s1 45235821 168957272 /nfs/dbraw/zinc/95/72/72/168957272.db2.gz XZAPDJQMAHDLBL-UHFFFAOYSA-N 0 0 178.260 2.495 50 0 AEAARN Cc1nc2cc(N)cc(C)c2o1 62498495 168957293 /nfs/dbraw/zinc/95/72/93/168957293.db2.gz JWUCIYGFWUQDEC-UHFFFAOYSA-N 0 0 162.192 2.027 50 0 AEAARN Cc1nc2ccccc2o1 388067 168958180 /nfs/dbraw/zinc/95/81/80/168958180.db2.gz DQSHFKPKFISSNM-UHFFFAOYSA-N 0 0 133.150 2.136 50 0 endogenous,in-man AEAARN Cc1nc2ccc(O)cc2s1 225587 168958614 /nfs/dbraw/zinc/95/86/14/168958614.db2.gz ROFBPPIQUBJMRO-UHFFFAOYSA-N 0 0 165.217 2.310 50 0 in-vitro AEAARN Cc1nc2cccc(Cl)c2c(=O)o1 39235135 168958964 /nfs/dbraw/zinc/95/89/64/168958964.db2.gz 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NDQACJBDAQZPCW-UHFFFAOYSA-N 0 0 160.176 2.045 50 0 AEAARN Cc1nnc(NCC(C)(C)C)s1 166525 168991680 /nfs/dbraw/zinc/99/16/80/168991680.db2.gz IZBQSCWMZAEUQJ-UHFFFAOYSA-N 0 0 185.296 2.305 50 0 AEAARN Cc1nnc(NCc2ccco2)s1 819625 168993818 /nfs/dbraw/zinc/99/38/18/168993818.db2.gz YIPBKXCHTULEMJ-UHFFFAOYSA-N 0 0 195.247 2.052 50 0 AEAARN Cc1nnc(SCC(F)F)s1 69348775 168994004 /nfs/dbraw/zinc/99/40/04/168994004.db2.gz PXCRJFZMRNTJOQ-UHFFFAOYSA-N 0 0 196.247 2.204 50 0 AEAARN Cc1nnsc1SC(C)C 1385583 168996130 /nfs/dbraw/zinc/99/61/30/168996130.db2.gz NAQKJMUZQUCGRD-UHFFFAOYSA-N 0 0 174.294 2.347 50 0 AEAARN Cc1noc(-c2ccnc(Cl)c2)n1 19092296 168996179 /nfs/dbraw/zinc/99/61/79/168996179.db2.gz PGOOYEJYEUZJBF-UHFFFAOYSA-N 0 0 195.609 2.093 50 0 in-vitro AEAARN Cc1noc(/C=C/c2ccco2)c1N 72324056 168996366 /nfs/dbraw/zinc/99/63/66/168996366.db2.gz BVAPMGBAMQRYKG-SNAWJCMRSA-N 0 0 190.202 2.329 50 0 biogenic AEAARN Cc1noc(-c2ccccc2F)n1 146169591 168996371 /nfs/dbraw/zinc/99/63/71/168996371.db2.gz 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/nfs/dbraw/zinc/00/10/72/169001072.db2.gz ZCTBUBMRXYVEHX-UHFFFAOYSA-N 0 0 174.203 2.232 50 0 in-vitro AEAARN Cc1noc(Cc2cccs2)n1 61957958 169002194 /nfs/dbraw/zinc/00/21/94/169002194.db2.gz VYYQGPRDFZXLBT-UHFFFAOYSA-N 0 0 180.232 2.030 50 0 AEAARN Cc1noc2ccc(F)cc12 85221619 169002557 /nfs/dbraw/zinc/00/25/57/169002557.db2.gz DEXSFBLLWZSENJ-UHFFFAOYSA-N 0 0 151.140 2.275 50 0 AEAARN Cc1noc2cc(F)ccc12 19615757 169003246 /nfs/dbraw/zinc/00/32/46/169003246.db2.gz AZTCUAJRDGGWPK-UHFFFAOYSA-N 0 0 151.140 2.275 50 0 AEAARN Cc1noc2c1CCC=CCC2 2518859 169003364 /nfs/dbraw/zinc/00/33/64/169003364.db2.gz IMOIIHXEFQLCEV-UHFFFAOYSA-N 0 0 163.220 2.418 50 0 AEAARN Cc1noc2ccccc12 2509782 169003509 /nfs/dbraw/zinc/00/35/09/169003509.db2.gz GAUKCDPSYQUYQL-UHFFFAOYSA-N 0 0 133.150 2.136 50 0 in-vitro AEAARN Cc1noc2c(C)cc(N)cc12 88190069 169003660 /nfs/dbraw/zinc/00/36/60/169003660.db2.gz CLRDHVCFJNUPLR-UHFFFAOYSA-N 0 0 162.192 2.027 50 0 AEAARN Cc1noc([C@H]2CC=CCC2)n1 61957946 169003707 /nfs/dbraw/zinc/00/37/07/169003707.db2.gz GFMFCDINWMXXSD-QMMMGPOBSA-N 0 0 164.208 2.202 50 0 AEAARN Cc1nonc1-c1ccccc1 6069105 169004320 /nfs/dbraw/zinc/00/43/20/169004320.db2.gz NJFVZLLKYNGWAE-UHFFFAOYSA-N 0 0 160.176 2.045 50 0 in-vitro AEAARN Cc1oc(-c2ccccc2)nc1C=O 12370179 169006738 /nfs/dbraw/zinc/00/67/38/169006738.db2.gz JEXONSMPSXTJFF-UHFFFAOYSA-N 0 0 187.198 2.463 50 0 in-vitro AEAARN Cc1oc(-c2ccccc2)nc1CO 12370180 169006838 /nfs/dbraw/zinc/00/68/38/169006838.db2.gz AAQIALLSQXGHHT-UHFFFAOYSA-N 0 0 189.214 2.142 50 0 AEAARN Cc1nscc1Br 39325977 169007168 /nfs/dbraw/zinc/00/71/68/169007168.db2.gz IXHNFDZCYLIMQS-UHFFFAOYSA-N 0 0 178.054 2.214 50 0 in-vitro AEAARN Cc1oc(C)c(C(=O)NC2CC2)c1C 13021383 169007261 /nfs/dbraw/zinc/00/72/61/169007261.db2.gz QHHPRCLJIDRUMF-UHFFFAOYSA-N 0 0 193.246 2.097 50 0 AEAARN Cc1oc(C)c(C(=O)NC(C)C)c1C 12905536 169007398 /nfs/dbraw/zinc/00/73/98/169007398.db2.gz GUOLSDSQXXMBMG-UHFFFAOYSA-N 0 0 195.262 2.343 50 0 AEAARN Cc1oc(C)c2c(=O)cccc(O)c12 313122 169008202 /nfs/dbraw/zinc/00/82/02/169008202.db2.gz UHUVMZAZSQBMOV-UHFFFAOYSA-N 0 0 190.198 2.115 50 0 AEAARN Cc1oc2ccccc2c1CO 39136407 169009069 /nfs/dbraw/zinc/00/90/69/169009069.db2.gz IXYAPYNZZPHJMW-UHFFFAOYSA-N 0 0 162.188 2.234 50 0 in-vitro AEAARN Cc1oc(CN)nc1-c1ccccc1 19726752 169009250 /nfs/dbraw/zinc/00/92/50/169009250.db2.gz GJRLPDQRYCXOLJ-UHFFFAOYSA-N 0 0 188.230 2.109 50 0 AEAARN Cc1oc2c(c1C)C(=O)CCC2 19091569 169009274 /nfs/dbraw/zinc/00/92/74/169009274.db2.gz GEKWXPNXQKNHCS-UHFFFAOYSA-N 0 0 164.204 2.415 50 0 AEAARN Cc1occc1-c1n[nH]c(=S)n1C 6000710 169009858 /nfs/dbraw/zinc/00/98/58/169009858.db2.gz LMFWZVZTQLDDBT-UHFFFAOYSA-N 0 0 195.247 2.046 50 0 in-vitro AEAARN Cc1occc1C(=O)N(C)C(C)C 75572250 169010090 /nfs/dbraw/zinc/01/00/90/169010090.db2.gz CISLNGHBDYUACZ-UHFFFAOYSA-N 0 0 181.235 2.068 50 0 AEAARN Cc1occc1C(=O)NC1CCCC1 6254708 169010540 /nfs/dbraw/zinc/01/05/40/169010540.db2.gz ZJNGLYRSFJETLF-UHFFFAOYSA-N 0 0 193.246 2.260 50 0 AEAARN Cc1occc1C(=O)NCCC(C)C 6254710 169010849 /nfs/dbraw/zinc/01/08/49/169010849.db2.gz KRLFNCVWPNUBQY-UHFFFAOYSA-N 0 0 195.262 2.364 50 0 AEAARN Cc1occc1C(=O)NC(C)(C)C 2740720 169010958 /nfs/dbraw/zinc/01/09/58/169010958.db2.gz UDAFRPMSHPXPSQ-UHFFFAOYSA-N 0 0 181.235 2.116 50 0 AEAARN Cc1occc1C(=O)N1CCCCC1 5532942 169011558 /nfs/dbraw/zinc/01/15/58/169011558.db2.gz HRZQLMWWRZEELA-UHFFFAOYSA-N 0 0 193.246 2.214 50 0 AEAARN Cc1oncc1-c1cn2ccccc2n1 1403520 169012724 /nfs/dbraw/zinc/01/27/24/169012724.db2.gz WJWBBLLJYULSCU-UHFFFAOYSA-N 0 0 199.213 2.298 50 0 AEAARN Cc1onc(-c2ccccc2)c1C=O 158492 169012895 /nfs/dbraw/zinc/01/28/95/169012895.db2.gz SMSBKEHQYUYAHK-UHFFFAOYSA-N 0 0 187.198 2.463 50 0 in-vitro AEAARN Cc1onc(-c2ccccc2)c1N 129012 169013121 /nfs/dbraw/zinc/01/31/21/169013121.db2.gz QWMOVJWPTZATFS-UHFFFAOYSA-N 0 0 174.203 2.232 50 0 in-vitro AEAARN Cc1onc(-c2ccccc2)c1CO 158498 169013936 /nfs/dbraw/zinc/01/39/36/169013936.db2.gz GHGWDZCXZRWQBG-UHFFFAOYSA-N 0 0 189.214 2.142 50 0 in-vitro AEAARN Cc1onc(Br)c1C 4198776 169014022 /nfs/dbraw/zinc/01/40/22/169014022.db2.gz DAXZHUKWIUJHGU-UHFFFAOYSA-N 0 0 176.013 2.054 50 0 AEAARN Cc1sc(N)nc1C(F)(F)F 114934654 169014348 /nfs/dbraw/zinc/01/43/48/169014348.db2.gz HWYYJHNBRZGNPN-UHFFFAOYSA-N 0 0 182.170 2.053 50 0 AEAARN Cc1sc(N)nc1C(C)C 37755161 169014439 /nfs/dbraw/zinc/01/44/39/169014439.db2.gz LTTMCOHWLSCDCV-UHFFFAOYSA-N 0 0 156.254 2.157 50 0 in-vitro AEAARN Cc1scc(C=O)c1C 34275563 169014563 /nfs/dbraw/zinc/01/45/63/169014563.db2.gz QZBILYRKOIDVSF-UHFFFAOYSA-N 0 0 140.207 2.177 50 0 in-vitro AEAARN Cc1sc(=O)[nH]c1-c1ccccc1 34669875 169014600 /nfs/dbraw/zinc/01/46/00/169014600.db2.gz CBXOJJSMKBDRCX-UHFFFAOYSA-N 0 0 191.255 2.412 50 0 in-vitro AEAARN Cc1sc(-c2cccnc2)nc1N 75404589 169014878 /nfs/dbraw/zinc/01/48/78/169014878.db2.gz PSONEPPDZBYYHI-UHFFFAOYSA-N 0 0 191.259 2.096 50 0 in-vitro AEAARN Cc1sc(N)nc1-c1ccncc1 41656882 169014909 /nfs/dbraw/zinc/01/49/09/169014909.db2.gz AKYZKFLSTPYQAG-UHFFFAOYSA-N 0 0 191.259 2.096 50 0 AEAARN Cc1sc(C=O)nc1C(F)(F)F 96034652 169014944 /nfs/dbraw/zinc/01/49/44/169014944.db2.gz WKERDXSCGFQZGS-UHFFFAOYSA-N 0 0 195.165 2.283 50 0 in-vitro AEAARN CC1SC(c2cccnc2)=NC1=O 168299 169014972 /nfs/dbraw/zinc/01/49/72/169014972.db2.gz XJTFUXZJRDKVKA-UHFFFAOYSA-N 0 0 192.243 2.219 50 0 in-vitro AEAARN CC1SC(c2ccncc2)=NC1=O 168296 169015313 /nfs/dbraw/zinc/01/53/13/169015313.db2.gz PALKTPOWWUCIKE-UHFFFAOYSA-N 0 0 192.243 2.219 50 0 in-vitro AEAARN Cc1sc(C=O)c(C)c1C 39321842 169015345 /nfs/dbraw/zinc/01/53/45/169015345.db2.gz BSGZLMFTJVSISJ-UHFFFAOYSA-N 0 0 154.234 2.486 50 0 AEAARN CC1SC(c2ccccn2)=NC1=O 168301 169015353 /nfs/dbraw/zinc/01/53/53/169015353.db2.gz KCYZXXZSLRXNOP-UHFFFAOYSA-N 0 0 192.243 2.219 50 0 in-vitro AEAARN Cc1sccc1C1N=NC(=S)O1 95471950 169015395 /nfs/dbraw/zinc/01/53/95/169015395.db2.gz TVXBBCGHHIZCCD-UHFFFAOYSA-N 0 0 198.272 2.395 50 0 AEAARN CC1SC(C(F)(F)F)=NC1=O 44154607 169015516 /nfs/dbraw/zinc/01/55/16/169015516.db2.gz OFPWMIOVEOJEBJ-UHFFFAOYSA-N 0 0 183.154 2.176 50 0 AEAARN Cl/C=C/CO[C@H]1CCCCO1 261493816 169016029 /nfs/dbraw/zinc/01/60/29/169016029.db2.gz JYXPCGIXODHASW-WGAJWPLOSA-N 0 0 176.643 2.282 50 0 AEAARN Cc1scnc1Br 72192314 169016073 /nfs/dbraw/zinc/01/60/73/169016073.db2.gz MGYPKUHNAMYABF-UHFFFAOYSA-N 0 0 178.054 2.214 50 0 in-vitro AEAARN Cl/C=C/C1CC1 138323804 169016185 /nfs/dbraw/zinc/01/61/85/169016185.db2.gz JUSAFNWPOIALDX-ONEGZZNKSA-N 0 0 102.564 2.149 50 0 AEAARN Cl/C=C/CO[C@@H]1CCCCO1 261493815 169016406 /nfs/dbraw/zinc/01/64/06/169016406.db2.gz JYXPCGIXODHASW-RYEJSQLPSA-N 0 0 176.643 2.282 50 0 AEAARN ClC1=NN(c2ccccc2)CC1 286515 169017156 /nfs/dbraw/zinc/01/71/56/169017156.db2.gz ZKNNWNWLWVAMCK-UHFFFAOYSA-N 0 0 180.638 2.449 50 0 AEAARN ClC1=CC[C@H]2COC[C@H]2C1 494811 169017217 /nfs/dbraw/zinc/01/72/17/169017217.db2.gz CHYOPPGETPVSCJ-NKWVEPMBSA-N 0 0 158.628 2.166 50 0 AEAARN ClC1=CC[C@@H]2COC[C@H]2C1 494812 169017229 /nfs/dbraw/zinc/01/72/29/169017229.db2.gz CHYOPPGETPVSCJ-RNFRBKRXSA-N 0 0 158.628 2.166 50 0 AEAARN ClC1=CCCC1 2539329 169017286 /nfs/dbraw/zinc/01/72/86/169017286.db2.gz UJUIJZWQFDQKHO-UHFFFAOYSA-N 0 0 102.564 2.293 50 0 in-vitro AEAARN ClC1=CC[C@H]2COC[C@@H]2C1 494809 169017422 /nfs/dbraw/zinc/01/74/22/169017422.db2.gz CHYOPPGETPVSCJ-BQBZGAKWSA-N 0 0 158.628 2.166 50 0 AEAARN ClC1=CCC=C1 95933044 169017470 /nfs/dbraw/zinc/01/74/70/169017470.db2.gz LJEOEPPSGGLCKY-UHFFFAOYSA-N 0 0 100.548 2.069 50 0 AEAARN ClC1=CCSCC1 261494211 169017516 /nfs/dbraw/zinc/01/75/16/169017516.db2.gz RYHITXHIWXMZJB-UHFFFAOYSA-N 0 0 134.631 2.246 50 0 AEAARN ClC1=CC[C@@H]2COC[C@@H]2C1 494810 169017734 /nfs/dbraw/zinc/01/77/34/169017734.db2.gz CHYOPPGETPVSCJ-RQJHMYQMSA-N 0 0 158.628 2.166 50 0 AEAARN Clc1c[nH]c2ncccc12 8729948 169021079 /nfs/dbraw/zinc/02/10/79/169021079.db2.gz PKFDDUMFTQHVFY-UHFFFAOYSA-N 0 0 152.584 2.216 50 0 in-vitro AEAARN Clc1cc2c[nH]nc2c(Cl)n1 95642685 169021195 /nfs/dbraw/zinc/02/11/95/169021195.db2.gz KBOLGGHOSHXXFH-UHFFFAOYSA-N 0 0 188.017 2.265 50 0 in-vitro AEAARN Clc1cc(-c2cccnc2)ncn1 26420731 169021215 /nfs/dbraw/zinc/02/12/15/169021215.db2.gz PUQUMHBEXDOVIZ-UHFFFAOYSA-N 0 0 191.621 2.192 50 0 AEAARN Clc1cc(Cl)n2nccc2n1 30678377 169021310 /nfs/dbraw/zinc/02/13/10/169021310.db2.gz JMTFWCYVZOFHLR-UHFFFAOYSA-N 0 0 188.017 2.036 50 0 in-vitro AEAARN Clc1ccc(-c2ccccn2)nn1 26420565 169021413 /nfs/dbraw/zinc/02/14/13/169021413.db2.gz AMFHCPNKSNMCGD-UHFFFAOYSA-N 0 0 191.621 2.192 50 0 in-vitro AEAARN Clc1cc2nc[nH]c2c(Cl)n1 13283647 169021468 /nfs/dbraw/zinc/02/14/68/169021468.db2.gz FDXNZTUWNBRZDX-UHFFFAOYSA-N 0 0 188.017 2.265 50 0 in-vitro AEAARN Clc1cc(-c2ccncc2)ncn1 26420735 169021473 /nfs/dbraw/zinc/02/14/73/169021473.db2.gz WJPIABLRIGFPBF-UHFFFAOYSA-N 0 0 191.621 2.192 50 0 in-vitro AEAARN Clc1ccc(-c2cccnc2)nn1 26420569 169021478 /nfs/dbraw/zinc/02/14/78/169021478.db2.gz ORJRJVSMOMIYGH-UHFFFAOYSA-N 0 0 191.621 2.192 50 0 in-vitro AEAARN Clc1cc(-c2ccco2)ncn1 26420738 169021485 /nfs/dbraw/zinc/02/14/85/169021485.db2.gz WAUKFQGBIOXSOH-UHFFFAOYSA-N 0 0 180.594 2.390 50 0 AEAARN Clc1c[nH]c2cnccc12 95845579 169021488 /nfs/dbraw/zinc/02/14/88/169021488.db2.gz JFVCPZNYTPZOIA-UHFFFAOYSA-N 0 0 152.584 2.216 50 0 AEAARN Clc1cc(-c2ncc[nH]2)ccn1 39132511 169021506 /nfs/dbraw/zinc/02/15/06/169021506.db2.gz CPGZPMXRPORCSW-UHFFFAOYSA-N 0 0 179.610 2.125 50 0 in-vitro AEAARN Clc1c[nH]c2ncnc(Cl)c12 35269942 169021512 /nfs/dbraw/zinc/02/15/12/169021512.db2.gz VFTPONHUNNOSKG-UHFFFAOYSA-N 0 0 188.017 2.265 50 0 in-vitro AEAARN Clc1ccc(-c2nnco2)cc1 19942701 169021571 /nfs/dbraw/zinc/02/15/71/169021571.db2.gz AYUDXVQMLKGODN-UHFFFAOYSA-N 0 0 180.594 2.390 50 0 AEAARN Clc1ccc(-c2nc[nH]n2)cc1 6093344 169021588 /nfs/dbraw/zinc/02/15/88/169021588.db2.gz HWGUIDNOUFWKEA-UHFFFAOYSA-N 0 0 179.610 2.125 50 0 AEAARN Clc1cc2n[nH]cc2c(Cl)n1 80441457 169021609 /nfs/dbraw/zinc/02/16/09/169021609.db2.gz ANKNVJSQPOPDLR-UHFFFAOYSA-N 0 0 188.017 2.265 50 0 in-vitro AEAARN Clc1cc(Cl)n2ccnc2n1 4204219 169021652 /nfs/dbraw/zinc/02/16/52/169021652.db2.gz WMHORUUVAKBDSV-UHFFFAOYSA-N 0 0 188.017 2.036 50 0 in-vitro AEAARN Clc1cc(OC2CCCC2)ncn1 48630949 169021739 /nfs/dbraw/zinc/02/17/39/169021739.db2.gz DQHCEDCSEAGFRM-UHFFFAOYSA-N 0 0 198.653 2.451 50 0 AEAARN Clc1cc(C2CC2)ncn1 38580384 169021779 /nfs/dbraw/zinc/02/17/79/169021779.db2.gz QQWGJFXERXLUHI-UHFFFAOYSA-N 0 0 154.600 2.007 50 0 in-vitro AEAARN Clc1cc2c(Cl)ncnc2[nH]1 35269910 169021887 /nfs/dbraw/zinc/02/18/87/169021887.db2.gz CGTRULURZFVPIX-UHFFFAOYSA-N 0 0 188.017 2.265 50 0 in-vitro AEAARN Clc1cc(Cl)c2c(n1)NCC2 88190025 169021899 /nfs/dbraw/zinc/02/18/99/169021899.db2.gz RCSKSCCAAVNBAP-UHFFFAOYSA-N 0 0 189.045 2.356 50 0 in-vitro AEAARN Clc1cc2cc[nH]c2cn1 34372999 169021919 /nfs/dbraw/zinc/02/19/19/169021919.db2.gz XAIYMAHUJMVDHR-UHFFFAOYSA-N 0 0 152.584 2.216 50 0 in-vitro AEAARN Clc1cc(N2CCCC2)ccn1 21995904 169021934 /nfs/dbraw/zinc/02/19/34/169021934.db2.gz BCJAIBOGGBWBGP-UHFFFAOYSA-N 0 0 182.654 2.335 50 0 in-vitro AEAARN Clc1ccc(-c2ncon2)cc1 144407 169021997 /nfs/dbraw/zinc/02/19/97/169021997.db2.gz XDZADIVBLSTIBJ-UHFFFAOYSA-N 0 0 180.594 2.390 50 0 in-vitro AEAARN Clc1cc(Br)ccn1 2513866 169022035 /nfs/dbraw/zinc/02/20/35/169022035.db2.gz ONHMWUXYIFULDO-UHFFFAOYSA-N 0 0 192.443 2.498 50 0 in-vitro AEAARN Clc1cc2c(nn1)CCCC2 34283232 169022095 /nfs/dbraw/zinc/02/20/95/169022095.db2.gz DTPZLIYQNKOBRP-UHFFFAOYSA-N 0 0 168.627 2.009 50 0 in-vitro AEAARN Clc1cc(NC2CCCC2)ncn1 40422380 169022165 /nfs/dbraw/zinc/02/21/65/169022165.db2.gz OOJYMJBEWFLBDE-UHFFFAOYSA-N 0 0 197.669 2.485 50 0 AEAARN Clc1cc2n[nH]nc2cc1Cl 4878159 169022170 /nfs/dbraw/zinc/02/21/70/169022170.db2.gz HHEBHJLYNLALHM-UHFFFAOYSA-N 0 0 188.017 2.265 50 0 in-vitro AEAARN Clc1cc2nc[nH]c2nc1Cl 77054731 169022267 /nfs/dbraw/zinc/02/22/67/169022267.db2.gz UWYSZYFNTMSWDF-UHFFFAOYSA-N 0 0 188.017 2.265 50 0 in-vitro AEAARN Clc1cc(C2CCC2)ncn1 57218445 169022302 /nfs/dbraw/zinc/02/23/02/169022302.db2.gz JFRRCDFABHILGQ-UHFFFAOYSA-N 0 0 168.627 2.398 50 0 in-vitro AEAARN Clc1cc2nccn2c(Cl)n1 66347617 169022335 /nfs/dbraw/zinc/02/23/35/169022335.db2.gz QMTXTHVMSRFISO-UHFFFAOYSA-N 0 0 188.017 2.036 50 0 in-vitro AEAARN Clc1cc(Cl)c2nc[nH]c2n1 4772442 169022341 /nfs/dbraw/zinc/02/23/41/169022341.db2.gz IKJFWUNKUZVHGU-UHFFFAOYSA-N 0 0 188.017 2.265 50 0 in-vitro AEAARN Clc1ccc(-c2cnco2)cn1 4038228 169022343 /nfs/dbraw/zinc/02/23/43/169022343.db2.gz VLCZGHUOVFKECA-UHFFFAOYSA-N 0 0 180.594 2.390 50 0 AEAARN Clc1ccc(-c2ccncc2)nn1 26420573 169022345 /nfs/dbraw/zinc/02/23/45/169022345.db2.gz ZFKNPROCZUOLMY-UHFFFAOYSA-N 0 0 191.621 2.192 50 0 AEAARN Clc1cc2[nH]ccc2cn1 14985682 169022364 /nfs/dbraw/zinc/02/23/64/169022364.db2.gz CBHXTZKXDLDMJZ-UHFFFAOYSA-N 0 0 152.584 2.216 50 0 in-vitro AEAARN Clc1cc(Cl)nc(Cl)n1 1693558 169022373 /nfs/dbraw/zinc/02/23/73/169022373.db2.gz DPVIABCMTHHTGB-UHFFFAOYSA-N 0 0 183.425 2.437 50 0 in-vitro AEAARN Clc1cc(Cl)c(Cl)nn1 1020140 169022424 /nfs/dbraw/zinc/02/24/24/169022424.db2.gz LJDQXQOPXOLCHL-UHFFFAOYSA-N 0 0 183.425 2.437 50 0 in-vitro AEAARN Clc1cc(-c2ccccn2)ncn1 26420727 169022441 /nfs/dbraw/zinc/02/24/41/169022441.db2.gz SOKNSHMNCOTVQP-UHFFFAOYSA-N 0 0 191.621 2.192 50 0 AEAARN Clc1ccc(-c2ccco2)nn1 26420557 169022459 /nfs/dbraw/zinc/02/24/59/169022459.db2.gz DASSMYGJZRFJMU-UHFFFAOYSA-N 0 0 180.594 2.390 50 0 in-vitro AEAARN Clc1cc2ccccc2nn1 38350321 169022480 /nfs/dbraw/zinc/02/24/80/169022480.db2.gz REUOCJLVDZPJEK-UHFFFAOYSA-N 0 0 164.595 2.283 50 0 in-vitro AEAARN Clc1ccc(OC[C@@H]2CO2)cc1 2044185 169022696 /nfs/dbraw/zinc/02/26/96/169022696.db2.gz KSLSZOOZWRMSAP-SECBINFHSA-N 0 0 184.622 2.118 50 0 AEAARN Clc1ccc(OC[C@H]2CO2)cc1 1690104 169022717 /nfs/dbraw/zinc/02/27/17/169022717.db2.gz KSLSZOOZWRMSAP-VIFPVBQESA-N 0 0 184.622 2.118 50 0 AEAARN Clc1ccc2ccncc2n1 66354260 169022734 /nfs/dbraw/zinc/02/27/34/169022734.db2.gz CGLYWDKTFBMSHI-UHFFFAOYSA-N 0 0 164.595 2.283 50 0 in-vitro AEAARN Clc1ccc2c(c1)NCCN2 22115728 169022744 /nfs/dbraw/zinc/02/27/44/169022744.db2.gz SBWVMNMIHNOTET-UHFFFAOYSA-N 0 0 168.627 2.177 50 0 in-vitro AEAARN Clc1ccc2n[nH]cc2c1 4876880 169022759 /nfs/dbraw/zinc/02/27/59/169022759.db2.gz FVNCILPDWNBPLK-UHFFFAOYSA-N 0 0 152.584 2.216 50 0 in-vivo AEAARN Clc1ccc2nocc2c1 6414093 169022771 /nfs/dbraw/zinc/02/27/71/169022771.db2.gz CVYGEOYCOCVPEQ-UHFFFAOYSA-N 0 0 153.568 2.481 50 0 AEAARN Clc1ccc2nc(C3CC3)cn2n1 82387726 169022815 /nfs/dbraw/zinc/02/28/15/169022815.db2.gz PFQMJRKWCHXJAX-UHFFFAOYSA-N 0 0 193.637 2.260 50 0 in-vitro AEAARN Clc1ccc2c(c1)OCCN2 34112052 169022954 /nfs/dbraw/zinc/02/29/54/169022954.db2.gz AOVKRHZWXUMSLV-UHFFFAOYSA-N 0 0 169.611 2.144 50 0 AEAARN Clc1ccc2c(c1)[C@@H]1O[C@@H]1C2 19796219 169022957 /nfs/dbraw/zinc/02/29/57/169022957.db2.gz FXFBGEDPBBRUFN-BDAKNGLRSA-N 0 0 166.607 2.336 50 0 in-vitro AEAARN Clc1ccc2ncsc2n1 89229856 169022999 /nfs/dbraw/zinc/02/29/99/169022999.db2.gz XJUDBJZBIPNZOF-UHFFFAOYSA-N 0 0 170.624 2.345 50 0 AEAARN Clc1ccc2c(c1)[C@H]1O[C@H]1C2 19796217 169023029 /nfs/dbraw/zinc/02/30/29/169023029.db2.gz FXFBGEDPBBRUFN-DTWKUNHWSA-N 0 0 166.607 2.336 50 0 in-vitro AEAARN Clc1ccc2c(c1)NCC2 1562197 169023035 /nfs/dbraw/zinc/02/30/35/169023035.db2.gz HSLNYVREDLDESE-UHFFFAOYSA-N 0 0 153.612 2.308 50 0 in-vitro AEAARN Clc1ccc(Nc2nc[nH]n2)cc1 8672019 169023053 /nfs/dbraw/zinc/02/30/53/169023053.db2.gz QNEULGGZGQPUGR-UHFFFAOYSA-N 0 0 194.625 2.202 50 0 AEAARN Clc1ccc2c(c1)CCO2 32192106 169023102 /nfs/dbraw/zinc/02/31/02/169023102.db2.gz PEYYQHYMRUDUOH-UHFFFAOYSA-N 0 0 154.596 2.275 50 0 in-vitro AEAARN Clc1ccc2ncncc2c1 32203797 169023104 /nfs/dbraw/zinc/02/31/04/169023104.db2.gz APZOSGVUMBJPDB-UHFFFAOYSA-N 0 0 164.595 2.283 50 0 in-vitro AEAARN Clc1ccc(Cl)nc1 406964 169023107 /nfs/dbraw/zinc/02/31/07/169023107.db2.gz GCTFDMFLLBCLPF-UHFFFAOYSA-N 0 0 147.992 2.388 50 0 AEAARN Clc1ccc2nc(Cl)[nH]c2n1 35269977 169023177 /nfs/dbraw/zinc/02/31/77/169023177.db2.gz CKQVHGHQFAOFNJ-UHFFFAOYSA-N 0 0 188.017 2.265 50 0 AEAARN Clc1ccc2c(n1)NCCC2 98179077 169023206 /nfs/dbraw/zinc/02/32/06/169023206.db2.gz KGTIRHSHTITULA-UHFFFAOYSA-N 0 0 168.627 2.093 50 0 in-vitro AEAARN Clc1ccc2c(c1)OCO2 409300 169023233 /nfs/dbraw/zinc/02/32/33/169023233.db2.gz ODQPZHOXLYATLC-UHFFFAOYSA-N 0 0 156.568 2.069 50 0 in-vitro AEAARN Clc1ccc2ncc(Cl)n2n1 34515004 169023241 /nfs/dbraw/zinc/02/32/41/169023241.db2.gz XBVAHZQOAPNIQY-UHFFFAOYSA-N 0 0 188.017 2.036 50 0 in-vitro AEAARN Clc1ccc(NC2CCCC2)nn1 1346273 169023450 /nfs/dbraw/zinc/02/34/50/169023450.db2.gz GDMKOENPKYHMGI-UHFFFAOYSA-N 0 0 197.669 2.485 50 0 in-vitro AEAARN Clc1ccc2cccnc2n1 13208192 169023454 /nfs/dbraw/zinc/02/34/54/169023454.db2.gz HTIZLJISEUYGSA-UHFFFAOYSA-N 0 0 164.595 2.283 50 0 in-vitro AEAARN Clc1ccc2c(C3CC3)[nH]nc2n1 96300565 169023503 /nfs/dbraw/zinc/02/35/03/169023503.db2.gz MSOHKODTXOXXEB-UHFFFAOYSA-N 0 0 193.637 2.489 50 0 AEAARN Clc1ccc2[nH]ccc2n1 14401189 169023515 /nfs/dbraw/zinc/02/35/15/169023515.db2.gz RFPQVCYUKAYKEG-UHFFFAOYSA-N 0 0 152.584 2.216 50 0 in-vitro AEAARN Clc1ccc(C2CCC2)nn1 66055146 169023530 /nfs/dbraw/zinc/02/35/30/169023530.db2.gz UXORSADDKVRTOZ-UHFFFAOYSA-N 0 0 168.627 2.398 50 0 in-vitro AEAARN Clc1ccc2ncccc2n1 34478768 169023538 /nfs/dbraw/zinc/02/35/38/169023538.db2.gz JUYRQGHDOBBUEA-UHFFFAOYSA-N 0 0 164.595 2.283 50 0 in-vitro AEAARN Clc1ccc2c(n1)CCC2 26507348 169023549 /nfs/dbraw/zinc/02/35/49/169023549.db2.gz PBMLTRUXYZHCFT-UHFFFAOYSA-N 0 0 153.612 2.224 50 0 in-vitro AEAARN Clc1ccc([C@H]2CO2)cc1 3644824 169023586 /nfs/dbraw/zinc/02/35/86/169023586.db2.gz IBWLXNDOMYKTAD-MRVPVSSYSA-N 0 0 154.596 2.411 50 0 in-vitro AEAARN Clc1ccc([C@@H]2CO2)cc1 2571277 169023605 /nfs/dbraw/zinc/02/36/05/169023605.db2.gz IBWLXNDOMYKTAD-QMMMGPOBSA-N 0 0 154.596 2.411 50 0 in-vitro AEAARN Clc1ccc([C@H]2C[NH2+]CCO2)cc1 11803035 169023678 /nfs/dbraw/zinc/02/36/78/169023678.db2.gz ANGMDOVGFNZDLQ-SNVBAGLBSA-N 0 0 197.665 2.001 50 0 in-vitro AEAARN Clc1ccc2[nH]cnc2c1 5425423 169023695 /nfs/dbraw/zinc/02/36/95/169023695.db2.gz NKLOLMQJDLMZRE-UHFFFAOYSA-N 0 0 152.584 2.216 50 0 in-vitro AEAARN Clc1ccc2c(c1)CCN2 153930 169023715 /nfs/dbraw/zinc/02/37/15/169023715.db2.gz YMCIVAPEOZDEGH-UHFFFAOYSA-N 0 0 153.612 2.308 50 0 in-vitro AEAARN Clc1ccc([C@H]2COCC[NH2+]2)cc1 11803335 169023719 /nfs/dbraw/zinc/02/37/19/169023719.db2.gz NGXIQCGISJJWHS-SNVBAGLBSA-N 0 0 197.665 2.001 50 0 in-vitro AEAARN Clc1ccc(OCC2CCC2)nn1 67802393 169023723 /nfs/dbraw/zinc/02/37/23/169023723.db2.gz YGSYWRGKEUPBSZ-UHFFFAOYSA-N 0 0 198.653 2.309 50 0 AEAARN Clc1ccc(COC[C@@H]2CO2)cc1 3389526 169023736 /nfs/dbraw/zinc/02/37/36/169023736.db2.gz ZDNBCVOWXDVDPK-SNVBAGLBSA-N 0 0 198.649 2.255 50 0 in-vitro AEAARN Clc1ccc2c(c1)OCCO2 39147787 169023776 /nfs/dbraw/zinc/02/37/76/169023776.db2.gz IAMGLKFTCUZWQO-UHFFFAOYSA-N 0 0 170.595 2.111 50 0 AEAARN Clc1ccc2cnccc2n1 34080320 169023834 /nfs/dbraw/zinc/02/38/34/169023834.db2.gz ZKYKRMVSSXLKSB-UHFFFAOYSA-N 0 0 164.595 2.283 50 0 in-vitro AEAARN Clc1ccc(CC2OCCO2)cc1 2529052 169023861 /nfs/dbraw/zinc/02/38/61/169023861.db2.gz WMNQMPLCEZFODE-UHFFFAOYSA-N 0 0 198.649 2.255 50 0 AEAARN Clc1ccc2c(c1)NCCO2 16083051 169023871 /nfs/dbraw/zinc/02/38/71/169023871.db2.gz WMVHXRNLZBQWFK-UHFFFAOYSA-N 0 0 169.611 2.144 50 0 in-vitro AEAARN Clc1ccc2cc[nH]c2n1 100002980 169023875 /nfs/dbraw/zinc/02/38/75/169023875.db2.gz DSCOSIUAQUDGJM-UHFFFAOYSA-N 0 0 152.584 2.216 50 0 in-vitro AEAARN Clc1ccc2ncoc2c1 8215929 169023973 /nfs/dbraw/zinc/02/39/73/169023973.db2.gz JJOOKXUUVWIARB-UHFFFAOYSA-N 0 0 153.568 2.481 50 0 AEAARN Clc1ccc(COC[C@H]2CO2)cc1 3389524 169023975 /nfs/dbraw/zinc/02/39/75/169023975.db2.gz ZDNBCVOWXDVDPK-JTQLQIEISA-N 0 0 198.649 2.255 50 0 in-vitro AEAARN Clc1ccc2cncnc2c1 392360 169024005 /nfs/dbraw/zinc/02/40/05/169024005.db2.gz YAPDIXAODMCKCH-UHFFFAOYSA-N 0 0 164.595 2.283 50 0 AEAARN Clc1ccc2c[nH]nc2c1 4878475 169024017 /nfs/dbraw/zinc/02/40/17/169024017.db2.gz VUZQHUVRBPILAX-UHFFFAOYSA-N 0 0 152.584 2.216 50 0 in-vivo AEAARN Clc1ccc(C2N3CCCN23)cc1 19168850 169024053 /nfs/dbraw/zinc/02/40/53/169024053.db2.gz IOHAMVOYZGHDOF-UHFFFAOYSA-N 0 0 194.665 2.275 50 0 AEAARN Clc1ccc2nccnc2c1 46555 169024056 /nfs/dbraw/zinc/02/40/56/169024056.db2.gz HOOMNCITVCXDTR-UHFFFAOYSA-N 0 0 164.595 2.283 50 0 in-vitro AEAARN Clc1cccc(CC2OCCO2)c1 2529051 169024260 /nfs/dbraw/zinc/02/42/60/169024260.db2.gz VDLFACKUDVCUQD-UHFFFAOYSA-N 0 0 198.649 2.255 50 0 AEAARN Clc1ccccc1[C@@H]1COCCN1 2513110 169024264 /nfs/dbraw/zinc/02/42/64/169024264.db2.gz PNOWMAVKTXSVRY-JTQLQIEISA-N 0 0 197.665 2.001 50 0 in-vitro AEAARN Clc1ccccc1[C@H]1COCCN1 11803329 169024290 /nfs/dbraw/zinc/02/42/90/169024290.db2.gz PNOWMAVKTXSVRY-SNVBAGLBSA-N 0 0 197.665 2.001 50 0 in-vitro AEAARN Clc1ccccc1C1OCCO1 3063379 169024316 /nfs/dbraw/zinc/02/43/16/169024316.db2.gz GAZHHIWZNZPXQM-UHFFFAOYSA-N 0 0 184.622 2.385 50 0 AEAARN Clc1ccc2occc2n1 39074203 169024390 /nfs/dbraw/zinc/02/43/90/169024390.db2.gz LBJDELVHPFXIRO-UHFFFAOYSA-N 0 0 153.568 2.481 50 0 AEAARN Clc1cccnc1Cl 333069 169024435 /nfs/dbraw/zinc/02/44/35/169024435.db2.gz MAKFMOSBBNKPMS-UHFFFAOYSA-N 0 0 147.992 2.388 50 0 in-vitro AEAARN Clc1ccnc(C2CCC2)n1 72191783 169024471 /nfs/dbraw/zinc/02/44/71/169024471.db2.gz OOKJZCLTXFGENX-UHFFFAOYSA-N 0 0 168.627 2.398 50 0 AEAARN Clc1ccccc1-c1nc[nH]n1 4218608 169024508 /nfs/dbraw/zinc/02/45/08/169024508.db2.gz HUJUBANPLITKPV-UHFFFAOYSA-N 0 0 179.610 2.125 50 0 in-vitro AEAARN Clc1cccc2ncncc12 104678453 169024527 /nfs/dbraw/zinc/02/45/27/169024527.db2.gz BUYNQWWHXMVWEE-UHFFFAOYSA-N 0 0 164.595 2.283 50 0 in-vitro AEAARN Clc1cccc2cncnc12 15767311 169024618 /nfs/dbraw/zinc/02/46/18/169024618.db2.gz KOAOERVORSOTKI-UHFFFAOYSA-N 0 0 164.595 2.283 50 0 AEAARN Clc1cccc2nnsc12 171277 169024633 /nfs/dbraw/zinc/02/46/33/169024633.db2.gz JKRBCVUYXGAUJJ-UHFFFAOYSA-N 0 0 170.624 2.345 50 0 in-vitro AEAARN Clc1cccc([C@@H]2CO2)c1 2559003 169024715 /nfs/dbraw/zinc/02/47/15/169024715.db2.gz YVMKRPGFBQGEBF-QMMMGPOBSA-N 0 0 154.596 2.411 50 0 in-vitro AEAARN Clc1cccc(Br)n1 2556257 169024866 /nfs/dbraw/zinc/02/48/66/169024866.db2.gz JWTZSVLLPKTZJP-UHFFFAOYSA-N 0 0 192.443 2.498 50 0 in-vitro AEAARN Clc1cccc(OC[C@@H]2CO2)c1 6220667 169024869 /nfs/dbraw/zinc/02/48/69/169024869.db2.gz QMWAQHTYWDAKBC-SECBINFHSA-N 0 0 184.622 2.118 50 0 AEAARN Clc1cccc(Cl)n1 331613 169024881 /nfs/dbraw/zinc/02/48/81/169024881.db2.gz FILKGCRCWDMBKA-UHFFFAOYSA-N 0 0 147.992 2.388 50 0 AEAARN Clc1cccc(-c2nc[nH]n2)c1 62718969 169024910 /nfs/dbraw/zinc/02/49/10/169024910.db2.gz RCYNSIUZTQULBK-UHFFFAOYSA-N 0 0 179.610 2.125 50 0 AEAARN Clc1ccccc1OC[C@@H]1CO1 2044186 169025074 /nfs/dbraw/zinc/02/50/74/169025074.db2.gz IYFFPRFMOMGBGB-ZETCQYMHSA-N 0 0 184.622 2.118 50 0 AEAARN Clc1cccc2n[nH]cc12 5543816 169025096 /nfs/dbraw/zinc/02/50/96/169025096.db2.gz CQTGQYVQJOJQCM-UHFFFAOYSA-N 0 0 152.584 2.216 50 0 in-vivo AEAARN Clc1cccs1 1648214 169025118 /nfs/dbraw/zinc/02/51/18/169025118.db2.gz GSFNQBFZFXUTBN-UHFFFAOYSA-N 0 0 118.588 2.402 50 0 in-vitro AEAARN Clc1ccnc(OC2CC2)c1 91366053 169025140 /nfs/dbraw/zinc/02/51/40/169025140.db2.gz OIOLAOPZUUQFJR-UHFFFAOYSA-N 0 0 169.611 2.276 50 0 AEAARN Clc1ccnc(-c2ccccn2)n1 34100858 169025148 /nfs/dbraw/zinc/02/51/48/169025148.db2.gz ARGBHRKAKVWOEC-UHFFFAOYSA-N 0 0 191.621 2.192 50 0 AEAARN Clc1cccc(OC[C@H]2CO2)c1 6220669 169025161 /nfs/dbraw/zinc/02/51/61/169025161.db2.gz QMWAQHTYWDAKBC-VIFPVBQESA-N 0 0 184.622 2.118 50 0 AEAARN Clc1cccc2c[nH]nc12 12336533 169025165 /nfs/dbraw/zinc/02/51/65/169025165.db2.gz WIYOYUQVNPTVQG-UHFFFAOYSA-N 0 0 152.584 2.216 50 0 in-vivo AEAARN Clc1cccc(-c2nnco2)c1 11565803 169025166 /nfs/dbraw/zinc/02/51/66/169025166.db2.gz PPPRLXXCIJKANA-UHFFFAOYSA-N 0 0 180.594 2.390 50 0 in-vitro AEAARN Clc1ccnc(C2CC2)n1 36882183 169025194 /nfs/dbraw/zinc/02/51/94/169025194.db2.gz GNRIZSOSSWDACM-UHFFFAOYSA-N 0 0 154.600 2.007 50 0 in-vitro AEAARN Clc1cccc([C@H]2C[NH2+]CCO2)c1 11803032 169025202 /nfs/dbraw/zinc/02/52/02/169025202.db2.gz GFAWQDWBIIPABX-SNVBAGLBSA-N 0 0 197.665 2.001 50 0 in-vitro AEAARN Clc1cccc2c1NCC2 19948147 169025207 /nfs/dbraw/zinc/02/52/07/169025207.db2.gz OMPUMOUPCGQKNM-UHFFFAOYSA-N 0 0 153.612 2.308 50 0 in-vitro AEAARN Clc1cccc2c1OCCN2 16083049 169025221 /nfs/dbraw/zinc/02/52/21/169025221.db2.gz BMCXOTDTJQCKIU-UHFFFAOYSA-N 0 0 169.611 2.144 50 0 AEAARN Clc1cccc([C@H]2CO2)c1 2568178 169025226 /nfs/dbraw/zinc/02/52/26/169025226.db2.gz YVMKRPGFBQGEBF-MRVPVSSYSA-N 0 0 154.596 2.411 50 0 in-vitro AEAARN Clc1ccnc(N2CCCC2)c1 38541006 169025229 /nfs/dbraw/zinc/02/52/29/169025229.db2.gz ROBUXNZPPWMZQE-UHFFFAOYSA-N 0 0 182.654 2.335 50 0 in-vitro AEAARN Clc1ccccc1[C@@H]1CO1 19730648 169025230 /nfs/dbraw/zinc/02/52/30/169025230.db2.gz RTPJBMWUVSTBPC-QMMMGPOBSA-N 0 0 154.596 2.411 50 0 in-vitro AEAARN Clc1cccnc1Br 2525817 169025280 /nfs/dbraw/zinc/02/52/80/169025280.db2.gz GOHBBINNYAWQGO-UHFFFAOYSA-N 0 0 192.443 2.498 50 0 in-vitro AEAARN Clc1ccccc1CC1OCCO1 2529050 169025306 /nfs/dbraw/zinc/02/53/06/169025306.db2.gz RYDWLHMWLFQKAU-UHFFFAOYSA-N 0 0 198.649 2.255 50 0 in-vitro AEAARN Clc1ccnc(Br)c1 2513867 169025345 /nfs/dbraw/zinc/02/53/45/169025345.db2.gz SURKZMFXICWLHU-UHFFFAOYSA-N 0 0 192.443 2.498 50 0 in-vitro AEAARN Clc1ccc2ocnc2c1 162136 169025399 /nfs/dbraw/zinc/02/53/99/169025399.db2.gz VWMQXAYLHOSRKA-UHFFFAOYSA-N 0 0 153.568 2.481 50 0 in-vitro AEAARN Clc1ccccc1[C@H]1CO1 19730649 169025409 /nfs/dbraw/zinc/02/54/09/169025409.db2.gz RTPJBMWUVSTBPC-MRVPVSSYSA-N 0 0 154.596 2.411 50 0 in-vitro AEAARN Clc1ccnc(Cl)c1 2012914 169025441 /nfs/dbraw/zinc/02/54/41/169025441.db2.gz TYPVHTOETJVYIV-UHFFFAOYSA-N 0 0 147.992 2.388 50 0 in-vitro AEAARN Clc1cccc2c1CCN2 16083045 169025537 /nfs/dbraw/zinc/02/55/37/169025537.db2.gz BBHMZHDPVNXFMI-UHFFFAOYSA-N 0 0 153.612 2.308 50 0 in-vitro AEAARN Clc1cccc2nsnc12 1737180 169025550 /nfs/dbraw/zinc/02/55/50/169025550.db2.gz IEKBSYUNNVXOCB-UHFFFAOYSA-N 0 0 170.624 2.345 50 0 AEAARN Clc1ccn2ncnc(Cl)c12 95742864 169025634 /nfs/dbraw/zinc/02/56/34/169025634.db2.gz QUFRWQJHIBMRGA-UHFFFAOYSA-N 0 0 188.017 2.036 50 0 in-vitro AEAARN Clc1ccccc1OC[C@H]1CO1 1690103 169025638 /nfs/dbraw/zinc/02/56/38/169025638.db2.gz IYFFPRFMOMGBGB-SSDOTTSWSA-N 0 0 184.622 2.118 50 0 AEAARN Clc1cccc([C@H]2COCC[NH2+]2)c1 11803333 169025710 /nfs/dbraw/zinc/02/57/10/169025710.db2.gz BVVLTFIYZDQMAU-SNVBAGLBSA-N 0 0 197.665 2.001 50 0 AEAARN Clc1cccc2[nH]cnc12 20156635 169025724 /nfs/dbraw/zinc/02/57/24/169025724.db2.gz RPYPMOKNVPZWKZ-UHFFFAOYSA-N 0 0 152.584 2.216 50 0 in-vitro AEAARN Clc1cccc2nccnc12 14982497 169025727 /nfs/dbraw/zinc/02/57/27/169025727.db2.gz OKPVFVMARCHULN-UHFFFAOYSA-N 0 0 164.595 2.283 50 0 AEAARN Clc1cccc(N2CCCC2)n1 24334902 169025730 /nfs/dbraw/zinc/02/57/30/169025730.db2.gz VBMNALSMDIURFG-UHFFFAOYSA-N 0 0 182.654 2.335 50 0 in-vitro AEAARN Clc1ccccc1 896527 169025782 /nfs/dbraw/zinc/02/57/82/169025782.db2.gz MVPPADPHJFYWMZ-UHFFFAOYSA-N 0 0 112.559 2.340 50 0 biogenic,in-man AEAARN Clc1ccccc1COC[C@H]1CO1 3389558 169025792 /nfs/dbraw/zinc/02/57/92/169025792.db2.gz QIGRNFRVHVCFEF-VIFPVBQESA-N 0 0 198.649 2.255 50 0 in-vitro AEAARN Clc1ccccc1COC[C@@H]1CO1 3389561 169025806 /nfs/dbraw/zinc/02/58/06/169025806.db2.gz QIGRNFRVHVCFEF-SECBINFHSA-N 0 0 198.649 2.255 50 0 in-vitro AEAARN Clc1ccc2nsnc2c1 168246 169025808 /nfs/dbraw/zinc/02/58/08/169025808.db2.gz VRNJWKISMWDTAY-UHFFFAOYSA-N 0 0 170.624 2.345 50 0 in-vitro AEAARN Clc1ccnc2cc[nH]c12 44068849 169025931 /nfs/dbraw/zinc/02/59/31/169025931.db2.gz ZBEYLQBHTDNDDR-UHFFFAOYSA-N 0 0 152.584 2.216 50 0 in-vitro AEAARN Clc1ccncc1Br 331843 169025982 /nfs/dbraw/zinc/02/59/82/169025982.db2.gz QADXKWUCCGPQNR-UHFFFAOYSA-N 0 0 192.443 2.498 50 0 in-vitro AEAARN Clc1ccnc2ncccc12 83428740 169026003 /nfs/dbraw/zinc/02/60/03/169026003.db2.gz SIADAGFXEHBPGG-UHFFFAOYSA-N 0 0 164.595 2.283 50 0 in-vitro AEAARN Clc1ccsc1 2168778 169026010 /nfs/dbraw/zinc/02/60/10/169026010.db2.gz QUBJDMPBDURTJT-UHFFFAOYSA-N 0 0 118.588 2.402 50 0 in-vitro AEAARN Clc1cnc2c(c1)CCCN2 79188820 169026032 /nfs/dbraw/zinc/02/60/32/169026032.db2.gz OXSXJXYJDFAFOK-UHFFFAOYSA-N 0 0 168.627 2.093 50 0 AEAARN Clc1cnnc2ccccc12 19802580 169026056 /nfs/dbraw/zinc/02/60/56/169026056.db2.gz IJSFFUOWXQRDMS-UHFFFAOYSA-N 0 0 164.595 2.283 50 0 AEAARN Clc1cnc(Cl)s1 34512360 169026102 /nfs/dbraw/zinc/02/61/02/169026102.db2.gz XPJACWOWEJJYRD-UHFFFAOYSA-N 0 0 154.021 2.450 50 0 AEAARN Clc1cn2nc(Cl)ccc2n1 34292268 169026107 /nfs/dbraw/zinc/02/61/07/169026107.db2.gz MGNCSIAIZSTMHX-UHFFFAOYSA-N 0 0 188.017 2.036 50 0 in-vitro AEAARN Clc1cnc(-c2ccco2)cn1 22002403 169026271 /nfs/dbraw/zinc/02/62/71/169026271.db2.gz UNKRNSBYPINYEV-UHFFFAOYSA-N 0 0 180.594 2.390 50 0 in-vitro AEAARN Clc1csc2cncnc12 39566017 169026278 /nfs/dbraw/zinc/02/62/78/169026278.db2.gz AFGLXVCTXPSKTG-UHFFFAOYSA-N 0 0 170.624 2.345 50 0 AEAARN Clc1ccnc2occc12 85210648 169026308 /nfs/dbraw/zinc/02/63/08/169026308.db2.gz VJSOVZZEMSGHJS-UHFFFAOYSA-N 0 0 153.568 2.481 50 0 in-vitro AEAARN Clc1ccnc2ccncc12 26459825 169026382 /nfs/dbraw/zinc/02/63/82/169026382.db2.gz GKEOOUFCVWEWHA-UHFFFAOYSA-N 0 0 164.595 2.283 50 0 in-vitro AEAARN Clc1n[nH]c(Cc2ccccc2)n1 91241680 169026397 /nfs/dbraw/zinc/02/63/97/169026397.db2.gz VKHFSGDTOPZGFP-UHFFFAOYSA-N 0 0 193.637 2.049 50 0 in-vitro AEAARN Clc1ccncc1Cl 2386413 169026403 /nfs/dbraw/zinc/02/64/03/169026403.db2.gz ZMPYQKNNUHPTLT-UHFFFAOYSA-N 0 0 147.992 2.388 50 0 in-vitro AEAARN Clc1ccnc2c1CCCN2 95764342 169026408 /nfs/dbraw/zinc/02/64/08/169026408.db2.gz DRWCZXDPDAMGQK-UHFFFAOYSA-N 0 0 168.627 2.093 50 0 AEAARN Clc1cncc2cc[nH]c12 83323415 169026422 /nfs/dbraw/zinc/02/64/22/169026422.db2.gz ICOYDOOXZXFCQF-UHFFFAOYSA-N 0 0 152.584 2.216 50 0 AEAARN Clc1cncc(NC2CCCC2)n1 24993455 169026453 /nfs/dbraw/zinc/02/64/53/169026453.db2.gz LBQDAQLQAZKFRN-UHFFFAOYSA-N 0 0 197.669 2.485 50 0 in-vitro AEAARN Clc1cncc(Cl)c1 404352 169026457 /nfs/dbraw/zinc/02/64/57/169026457.db2.gz WPGHPGAUFIJVJF-UHFFFAOYSA-N 0 0 147.992 2.388 50 0 in-vitro AEAARN Clc1cn2ccnc2c(Cl)n1 95911148 169026459 /nfs/dbraw/zinc/02/64/59/169026459.db2.gz YVLSJHVPWXSKFE-UHFFFAOYSA-N 0 0 188.017 2.036 50 0 in-vitro AEAARN Clc1cnc2[nH]ccc2c1 6643319 169026461 /nfs/dbraw/zinc/02/64/61/169026461.db2.gz MFZQJIKENSPRSJ-UHFFFAOYSA-N 0 0 152.584 2.216 50 0 in-vitro AEAARN Clc1cnc2ncccc2c1 38246837 169026472 /nfs/dbraw/zinc/02/64/72/169026472.db2.gz JMXCJYDVRCEOMI-UHFFFAOYSA-N 0 0 164.595 2.283 50 0 in-vitro AEAARN Clc1cnnc(Cl)c1Cl 1235123 169026508 /nfs/dbraw/zinc/02/65/08/169026508.db2.gz GBAOOJAWDCNOGO-UHFFFAOYSA-N 0 0 183.425 2.437 50 0 in-vitro AEAARN Clc1cncc(Br)c1 2599049 169026517 /nfs/dbraw/zinc/02/65/17/169026517.db2.gz BELDOPUBSLPBCQ-UHFFFAOYSA-N 0 0 192.443 2.498 50 0 in-vitro AEAARN Clc1cnc(NC2CCCC2)nc1 93536350 169026525 /nfs/dbraw/zinc/02/65/25/169026525.db2.gz IINIBSLXZALIRX-UHFFFAOYSA-N 0 0 197.669 2.485 50 0 AEAARN Clc1ccnc2cccnc12 21986601 169026532 /nfs/dbraw/zinc/02/65/32/169026532.db2.gz JECKUINVSSXFNR-UHFFFAOYSA-N 0 0 164.595 2.283 50 0 AEAARN Clc1cnc2ccccc2n1 388228 169026556 /nfs/dbraw/zinc/02/65/56/169026556.db2.gz BYHVGQHIAFURIL-UHFFFAOYSA-N 0 0 164.595 2.283 50 0 in-vitro AEAARN Clc1cn2ccsc2n1 124263 169026559 /nfs/dbraw/zinc/02/65/59/169026559.db2.gz WOZMDYAJHVHPMD-UHFFFAOYSA-N 0 0 158.613 2.049 50 0 in-vitro AEAARN Clc1cnc2cc[nH]c2c1 14401120 169026597 /nfs/dbraw/zinc/02/65/97/169026597.db2.gz UWROBKHIEKWFAJ-UHFFFAOYSA-N 0 0 152.584 2.216 50 0 in-vitro AEAARN Clc1cnc2occc2c1 238559355 169026611 /nfs/dbraw/zinc/02/66/11/169026611.db2.gz ISWBXSRCEYXCTK-UHFFFAOYSA-N 0 0 153.568 2.481 50 0 AEAARN Clc1cnccc1Br 2526750 169026659 /nfs/dbraw/zinc/02/66/59/169026659.db2.gz CXXVUKYIBWZKHL-UHFFFAOYSA-N 0 0 192.443 2.498 50 0 in-vitro AEAARN Clc1cnc2c(n1)CCCC2 66349195 169026725 /nfs/dbraw/zinc/02/67/25/169026725.db2.gz OEWAJIAOXWOCTJ-UHFFFAOYSA-N 0 0 168.627 2.009 50 0 in-vitro AEAARN Clc1cncc2[nH]ccc12 45328758 169026769 /nfs/dbraw/zinc/02/67/69/169026769.db2.gz UMYWTYDKYPYCGX-UHFFFAOYSA-N 0 0 152.584 2.216 50 0 in-vitro AEAARN Clc1ccnc2c1CCC2 51951696 169026784 /nfs/dbraw/zinc/02/67/84/169026784.db2.gz IGDLNAWHTASKKG-UHFFFAOYSA-N 0 0 153.612 2.224 50 0 AEAARN Clc1cnc(Cl)c(Cl)n1 2559894 169026816 /nfs/dbraw/zinc/02/68/16/169026816.db2.gz VDCVWLBXEWOGCO-UHFFFAOYSA-N 0 0 183.425 2.437 50 0 in-vitro AEAARN Clc1ccnc2ccoc12 39017272 169026924 /nfs/dbraw/zinc/02/69/24/169026924.db2.gz JVRFEXMVMBMREK-UHFFFAOYSA-N 0 0 153.568 2.481 50 0 in-vitro AEAARN Clc1cnc2ccoc2c1 35270594 169026930 /nfs/dbraw/zinc/02/69/30/169026930.db2.gz JVLOPJUYEYEQIA-UHFFFAOYSA-N 0 0 153.568 2.481 50 0 in-vitro AEAARN Clc1csc(Cl)n1 8939671 169026972 /nfs/dbraw/zinc/02/69/72/169026972.db2.gz ICETWLGKJXCIDX-UHFFFAOYSA-N 0 0 154.021 2.450 50 0 in-vitro AEAARN Clc1cncc(C2CC2)n1 72192111 169026978 /nfs/dbraw/zinc/02/69/78/169026978.db2.gz AYKSCRVEBJUBTR-UHFFFAOYSA-N 0 0 154.600 2.007 50 0 AEAARN Clc1ccnc2cnccc12 72267050 169026996 /nfs/dbraw/zinc/02/69/96/169026996.db2.gz UQVRJQIPHNERBR-UHFFFAOYSA-N 0 0 164.595 2.283 50 0 AEAARN Clc1cn2nccc2nc1C1CC1 13642426 169027012 /nfs/dbraw/zinc/02/70/12/169027012.db2.gz NQFXFYHTAOTBRY-UHFFFAOYSA-N 0 0 193.637 2.260 50 0 AEAARN Clc1ccnc2[nH]ccc12 8699969 169027023 /nfs/dbraw/zinc/02/70/23/169027023.db2.gz HNTZVGMWXCFCTA-UHFFFAOYSA-N 0 0 152.584 2.216 50 0 in-vitro AEAARN Clc1ncnc2ccccc12 809020 169027192 /nfs/dbraw/zinc/02/71/92/169027192.db2.gz GVRRXASZZAKBMN-UHFFFAOYSA-N 0 0 164.595 2.283 50 0 in-vitro AEAARN Clc1nnc(C2CC2)s1 71050607 169027196 /nfs/dbraw/zinc/02/71/96/169027196.db2.gz OGSAATRFXCXRFH-UHFFFAOYSA-N 0 0 160.629 2.069 50 0 AEAARN Clc1ncc(Cn2ccnc2)s1 1402622 169027252 /nfs/dbraw/zinc/02/72/52/169027252.db2.gz DUVLPCLPBKNVBL-UHFFFAOYSA-N 0 0 199.666 2.041 50 0 AEAARN Clc1nncc2ccsc12 144515770 169027299 /nfs/dbraw/zinc/02/72/99/169027299.db2.gz GRWGIQKVUKVOQF-UHFFFAOYSA-N 0 0 170.624 2.345 50 0 AEAARN Clc1nccc2cccnc12 26897383 169027309 /nfs/dbraw/zinc/02/73/09/169027309.db2.gz FMSVBSQYYFTDSR-UHFFFAOYSA-N 0 0 164.595 2.283 50 0 in-vitro AEAARN Clc1nccc2cc[nH]c12 2512975 169027338 /nfs/dbraw/zinc/02/73/38/169027338.db2.gz HOHKYYCVFMEBGG-UHFFFAOYSA-N 0 0 152.584 2.216 50 0 in-vitro AEAARN Clc1ncc(C2CC2)cn1 66354153 169027341 /nfs/dbraw/zinc/02/73/41/169027341.db2.gz CJFRIMRBHHUJKW-UHFFFAOYSA-N 0 0 154.600 2.007 50 0 in-vitro AEAARN Clc1nsc(C2CC2)n1 230112477 169027410 /nfs/dbraw/zinc/02/74/10/169027410.db2.gz CLQSSOBUMSYNMS-UHFFFAOYSA-N 0 0 160.629 2.069 50 0 AEAARN Clc1nccc2[nH]ccc12 14401186 169027451 /nfs/dbraw/zinc/02/74/51/169027451.db2.gz NGRAFQOJLPCUNE-UHFFFAOYSA-N 0 0 152.584 2.216 50 0 in-vitro AEAARN Clc1noc(-c2ccsc2)n1 95347802 169027494 /nfs/dbraw/zinc/02/74/94/169027494.db2.gz MNIKHGQWVNBZRG-UHFFFAOYSA-N 0 0 186.623 2.452 50 0 in-vitro AEAARN Clc1ncc2c(n1)CCCC2 39343157 169027497 /nfs/dbraw/zinc/02/74/97/169027497.db2.gz OWQMLYNISASSPM-UHFFFAOYSA-N 0 0 168.627 2.009 50 0 in-vitro AEAARN Clc1noc2ccccc12 161921 169027568 /nfs/dbraw/zinc/02/75/68/169027568.db2.gz INWUFXPCLZRSBH-UHFFFAOYSA-N 0 0 153.568 2.481 50 0 in-vitro AEAARN Clc1nccc(-c2cccnc2)n1 36056289 169027619 /nfs/dbraw/zinc/02/76/19/169027619.db2.gz MGQROXOMFRGAOY-UHFFFAOYSA-N 0 0 191.621 2.192 50 0 in-vitro AEAARN Clc1nsnc1-c1cccnc1 19738646 169027632 /nfs/dbraw/zinc/02/76/32/169027632.db2.gz CMPNWGQBNRHIQZ-UHFFFAOYSA-N 0 0 197.650 2.254 50 0 in-vitro AEAARN Clc1nccc(-c2ccco2)n1 12370895 169027741 /nfs/dbraw/zinc/02/77/41/169027741.db2.gz BLFCXYJTVFTNRX-UHFFFAOYSA-N 0 0 180.594 2.390 50 0 in-vitro AEAARN Clc1ncnc2ccsc12 159912 169027751 /nfs/dbraw/zinc/02/77/51/169027751.db2.gz TWTODSLDHCDLDR-UHFFFAOYSA-N 0 0 170.624 2.345 50 0 in-vitro AEAARN Clc1ncc(Cl)c(Cl)n1 1672144 169027776 /nfs/dbraw/zinc/02/77/76/169027776.db2.gz GIKMWFAAEIACRF-UHFFFAOYSA-N 0 0 183.425 2.437 50 0 in-vitro AEAARN Clc1nc2cnccc2s1 59268697 169027819 /nfs/dbraw/zinc/02/78/19/169027819.db2.gz BFMGCAIJTMHHEG-UHFFFAOYSA-N 0 0 170.624 2.345 50 0 AEAARN Clc1nccc2cnccc12 39330551 169027851 /nfs/dbraw/zinc/02/78/51/169027851.db2.gz WNHXOMIPBUWDIJ-UHFFFAOYSA-N 0 0 164.595 2.283 50 0 in-vitro AEAARN Clc1ncc2sccc2n1 43828344 169027857 /nfs/dbraw/zinc/02/78/57/169027857.db2.gz QKRVOGZPQVCVPZ-UHFFFAOYSA-N 0 0 170.624 2.345 50 0 in-vitro AEAARN Clc1nccc2ccoc12 38538087 169027861 /nfs/dbraw/zinc/02/78/61/169027861.db2.gz YJUYPLVLAHBYCM-UHFFFAOYSA-N 0 0 153.568 2.481 50 0 in-vitro AEAARN Clc1nccc(OC2CCC2)n1 51849117 169027866 /nfs/dbraw/zinc/02/78/66/169027866.db2.gz LMKNSLRUIGDVFL-UHFFFAOYSA-N 0 0 184.626 2.061 50 0 AEAARN Clc1nccc2c1NCCC2 88189361 169027875 /nfs/dbraw/zinc/02/78/75/169027875.db2.gz CTVWMAXLCADLIO-UHFFFAOYSA-N 0 0 168.627 2.093 50 0 in-vitro AEAARN Clc1ncccc1Br 65256 169027885 /nfs/dbraw/zinc/02/78/85/169027885.db2.gz HDYNIWBNWMFBDO-UHFFFAOYSA-N 0 0 192.443 2.498 50 0 AEAARN Clc1ncc(-c2cccnc2)cn1 47212647 169027892 /nfs/dbraw/zinc/02/78/92/169027892.db2.gz BBTYKBWCTGBYSG-UHFFFAOYSA-N 0 0 191.621 2.192 50 0 in-vitro AEAARN Clc1ncnc2sccc12 160054 169027921 /nfs/dbraw/zinc/02/79/21/169027921.db2.gz NZCRUBBNZGVREM-UHFFFAOYSA-N 0 0 170.624 2.345 50 0 in-vitro AEAARN Clc1nccc2scnc12 66054616 169027934 /nfs/dbraw/zinc/02/79/34/169027934.db2.gz XOVCABFBSNNJGW-UHFFFAOYSA-N 0 0 170.624 2.345 50 0 AEAARN Clc1ncnc2c1CCCCC2 71002687 169027963 /nfs/dbraw/zinc/02/79/63/169027963.db2.gz NGAFCKBFBZWLMN-UHFFFAOYSA-N 0 0 182.654 2.399 50 0 AEAARN Clc1ncnc(-c2ccccc2)n1 35975820 169028013 /nfs/dbraw/zinc/02/80/13/169028013.db2.gz MVDYXUKNMGWCKS-UHFFFAOYSA-N 0 0 191.621 2.192 50 0 AEAARN Clc1nncc2ccccc12 398647 169028018 /nfs/dbraw/zinc/02/80/18/169028018.db2.gz UCOVESIAFFGEOR-UHFFFAOYSA-N 0 0 164.595 2.283 50 0 in-vitro AEAARN Clc1ncc2ccsc2n1 72338628 169028044 /nfs/dbraw/zinc/02/80/44/169028044.db2.gz VTTHDZKNPJZPEM-UHFFFAOYSA-N 0 0 170.624 2.345 50 0 in-vitro AEAARN Clc1noc(-c2cccs2)n1 95218224 169028065 /nfs/dbraw/zinc/02/80/65/169028065.db2.gz VLHJCPHPRWXLNE-UHFFFAOYSA-N 0 0 186.623 2.452 50 0 in-vitro AEAARN Clc1ncnc2c1CCCC2 39250025 169028101 /nfs/dbraw/zinc/02/81/01/169028101.db2.gz AHCZEYDUHAFFKD-UHFFFAOYSA-N 0 0 168.627 2.009 50 0 in-vitro AEAARN Clc1nccc(-c2ccoc2)n1 34355165 169028129 /nfs/dbraw/zinc/02/81/29/169028129.db2.gz BECZUXNGJBNYHP-UHFFFAOYSA-N 0 0 180.594 2.390 50 0 AEAARN Clc1nccc2c1CCCN2 35270004 169028147 /nfs/dbraw/zinc/02/81/47/169028147.db2.gz JVMIUCCIXSCUTR-UHFFFAOYSA-N 0 0 168.627 2.093 50 0 in-vitro AEAARN Clc1nccc2ncsc12 95708147 169028218 /nfs/dbraw/zinc/02/82/18/169028218.db2.gz KYXFVXOEMXFSKJ-UHFFFAOYSA-N 0 0 170.624 2.345 50 0 AEAARN Clc1noc(-c2ccccc2)n1 49584913 169028225 /nfs/dbraw/zinc/02/82/25/169028225.db2.gz KQNDRQCJJPCDJO-UHFFFAOYSA-N 0 0 180.594 2.390 50 0 in-vitro AEAARN Clc1ncccc1-c1ccncn1 35246477 169028262 /nfs/dbraw/zinc/02/82/62/169028262.db2.gz UKIGQCVXZFDVIG-UHFFFAOYSA-N 0 0 191.621 2.192 50 0 AEAARN Clc1ncnc(Cl)c1Cl 1694093 169028282 /nfs/dbraw/zinc/02/82/82/169028282.db2.gz AUWPHGWEYHEAIG-UHFFFAOYSA-N 0 0 183.425 2.437 50 0 AEAARN Clc1nccc2ncccc12 15442507 169028285 /nfs/dbraw/zinc/02/82/85/169028285.db2.gz WXAOVVFKLPOPAM-UHFFFAOYSA-N 0 0 164.595 2.283 50 0 in-vitro AEAARN Clc1nccn2nc(C3CC3)cc12 95883517 169028297 /nfs/dbraw/zinc/02/82/97/169028297.db2.gz KCLPEUIVWHJFBX-UHFFFAOYSA-N 0 0 193.637 2.260 50 0 in-vitro AEAARN Clc1ncc2ccccc2n1 1995305 169028321 /nfs/dbraw/zinc/02/83/21/169028321.db2.gz WMPTYRGXBUYONY-UHFFFAOYSA-N 0 0 164.595 2.283 50 0 in-vitro AEAARN Clc1nccc2ccncc12 39390952 169028329 /nfs/dbraw/zinc/02/83/29/169028329.db2.gz UIQLQYQMGHYABX-UHFFFAOYSA-N 0 0 164.595 2.283 50 0 in-vitro AEAARN Clc1nnc(Cl)c2c1CCC2 79062260 169028347 /nfs/dbraw/zinc/02/83/47/169028347.db2.gz OCPOKZIBPKWKKF-UHFFFAOYSA-N 0 0 189.045 2.272 50 0 AEAARN Clc1nsc2ncccc12 79065151 169028357 /nfs/dbraw/zinc/02/83/57/169028357.db2.gz HVROIJLELVYGNC-UHFFFAOYSA-N 0 0 170.624 2.345 50 0 AEAARN Clc1nc2ncccc2s1 59268696 169028396 /nfs/dbraw/zinc/02/83/96/169028396.db2.gz RSDZXVRUWGEPQG-UHFFFAOYSA-N 0 0 170.624 2.345 50 0 AEAARN Clc1ncc(Cn2cccn2)s1 170279 169028408 /nfs/dbraw/zinc/02/84/08/169028408.db2.gz ZVHDRAJISDUITG-UHFFFAOYSA-N 0 0 199.666 2.041 50 0 in-vitro AEAARN Clc1nnc(-c2ccccc2)o1 3199240 169028413 /nfs/dbraw/zinc/02/84/13/169028413.db2.gz QSGNNXKJPIMRPO-UHFFFAOYSA-N 0 0 180.594 2.390 50 0 AEAARN Clc1nccc2occc12 161901 169028508 /nfs/dbraw/zinc/02/85/08/169028508.db2.gz OPFFYLJLHPZSEO-UHFFFAOYSA-N 0 0 153.568 2.481 50 0 in-vitro AEAARN Clc1nnc(-c2ccccn2)s1 71050457 169028540 /nfs/dbraw/zinc/02/85/40/169028540.db2.gz VPOZQSSIKSLQPA-UHFFFAOYSA-N 0 0 197.650 2.254 50 0 in-vitro AEAARN Cn1c(-c2ccccc2)n[nH]c1=S 18172925 169028739 /nfs/dbraw/zinc/02/87/39/169028739.db2.gz XGLHJEZLNGXEAZ-UHFFFAOYSA-N 0 0 191.259 2.145 50 0 in-vitro AEAARN Cn1c(=N)sc2cc(Cl)ccc21 2455280 169028796 /nfs/dbraw/zinc/02/87/96/169028796.db2.gz UICHHPJQIIVIRA-UHFFFAOYSA-N 0 0 198.678 2.373 50 0 in-vitro AEAARN Cn1c(=O)cc(Cl)c2ccccc21 269839 169028949 /nfs/dbraw/zinc/02/89/49/169028949.db2.gz DCBIIUKJSLGVIH-UHFFFAOYSA-N 0 0 193.633 2.192 50 0 in-vitro AEAARN Cn1c(=O)[nH]c2c3ccccc3ccc21 71773046 169028994 /nfs/dbraw/zinc/02/89/94/169028994.db2.gz XCAWHSMLSCRUMS-UHFFFAOYSA-N 0 0 198.225 2.020 50 0 AEAARN Cn1c(-c2ccccc2)csc1=N 4813800 169029749 /nfs/dbraw/zinc/02/97/49/169029749.db2.gz XVNKXRIGBXHLBH-UHFFFAOYSA-N 0 0 190.271 2.233 50 0 AEAARN Cn1c(C=O)nc2ccc(Cl)cc21 53944095 169030796 /nfs/dbraw/zinc/03/07/96/169030796.db2.gz VEHAYIARTMUDIZ-UHFFFAOYSA-N 0 0 194.621 2.039 50 0 in-vitro AEAARN Cn1c(C2CC2)nc2cc(N)ccc21 34838571 169030906 /nfs/dbraw/zinc/03/09/06/169030906.db2.gz LNTJHRYKXIOPJI-UHFFFAOYSA-N 0 0 187.246 2.033 50 0 in-vitro AEAARN Cn1c(=S)n(C)c2ccccc21 2565629 169031044 /nfs/dbraw/zinc/03/10/44/169031044.db2.gz CSYLYUAMXUGIFE-UHFFFAOYSA-N 0 0 178.260 2.246 50 0 AEAARN Cn1c(C=O)ccc1Cc1ccccc1 72324040 169031094 /nfs/dbraw/zinc/03/10/94/169031094.db2.gz CSUMBMUENPXDJZ-UHFFFAOYSA-N 0 0 199.253 2.428 50 0 AEAARN Cn1c(=S)[nH]c2ccccc21 5390734 169031371 /nfs/dbraw/zinc/03/13/71/169031371.db2.gz CDNHLXOFELOEOL-UHFFFAOYSA-N 0 0 164.233 2.236 50 0 in-vitro AEAARN Cn1c(C=O)cc2sccc21 4277378 169031399 /nfs/dbraw/zinc/03/13/99/169031399.db2.gz XFKPNQZVRPOJNA-UHFFFAOYSA-N 0 0 165.217 2.052 50 0 in-vitro AEAARN Cn1c(C=O)nc2cc(Cl)ccc21 53944099 169031699 /nfs/dbraw/zinc/03/16/99/169031699.db2.gz LIJXFEZWIFQFLT-UHFFFAOYSA-N 0 0 194.621 2.039 50 0 AEAARN Cn1c(C2CCCC2)n[nH]c1=S 17957873 169031739 /nfs/dbraw/zinc/03/17/39/169031739.db2.gz MTAWHTRRTBSUJD-UHFFFAOYSA-N 0 0 183.280 2.135 50 0 in-vitro AEAARN Cn1c(C=O)cc2cc(F)ccc21 16941663 169031853 /nfs/dbraw/zinc/03/18/53/169031853.db2.gz VNPPQGQRPBIRPW-UHFFFAOYSA-N 0 0 177.178 2.130 50 0 in-vitro AEAARN Cn1c(Cl)nnc1-c1ccccc1 19821668 169032144 /nfs/dbraw/zinc/03/21/44/169032144.db2.gz GGJVSXOUFLUSKM-UHFFFAOYSA-N 0 0 193.637 2.136 50 0 in-vitro AEAARN Cn1c(Cl)nc2ccccc21 532182 169032232 /nfs/dbraw/zinc/03/22/32/169032232.db2.gz UXZYKSFMGDWHGJ-UHFFFAOYSA-N 0 0 166.611 2.227 50 0 in-vitro AEAARN Cn1c(Cl)nc2c(F)cccc21 107172446 169032252 /nfs/dbraw/zinc/03/22/52/169032252.db2.gz RUKXJDUUGYFPEA-UHFFFAOYSA-N 0 0 184.601 2.366 50 0 in-vitro AEAARN Cn1c(Cl)nc2ccc(F)cc21 45238483 169033157 /nfs/dbraw/zinc/03/31/57/169033157.db2.gz MUCNEUNXMXSEPG-UHFFFAOYSA-N 0 0 184.601 2.366 50 0 in-vitro AEAARN Cn1c(Cl)nc2cccc(F)c21 107172444 169033813 /nfs/dbraw/zinc/03/38/13/169033813.db2.gz BQEWRZHKPZPFPV-UHFFFAOYSA-N 0 0 184.601 2.366 50 0 in-vitro AEAARN Cn1c(=O)[nH]c2cccc3cccc1c32 111725 169034427 /nfs/dbraw/zinc/03/44/27/169034427.db2.gz SMWDBXBOXHLGSR-UHFFFAOYSA-N 0 0 198.225 2.432 50 0 AEAARN Cn1cc(-c2ccccc2)cn1 34127735 169034602 /nfs/dbraw/zinc/03/46/02/169034602.db2.gz DFMTZSKRSKATQR-UHFFFAOYSA-N 0 0 158.204 2.087 50 0 AEAARN Cn1c2c(c3ccccc31)C(=O)CC2 21996201 169034861 /nfs/dbraw/zinc/03/48/61/169034861.db2.gz WOLBUCVAZJNGTL-UHFFFAOYSA-N 0 0 185.226 2.307 50 0 in-vitro AEAARN Cn1c2ccccc2c(=O)c2ccoc21 900208 169035296 /nfs/dbraw/zinc/03/52/96/169035296.db2.gz FUVCJKNEOUWLPI-UHFFFAOYSA-N 0 0 199.209 2.285 50 0 biogenic,in-vitro AEAARN Cn1cc(-c2cc3ccccn3c2)cn1 12398989 169035437 /nfs/dbraw/zinc/03/54/37/169035437.db2.gz CLJJVZXIQIRIEN-UHFFFAOYSA-N 0 0 197.241 2.340 50 0 AEAARN Cn1c2c(c(=O)c3ccccc31)CCC2 3132234 169035509 /nfs/dbraw/zinc/03/55/09/169035509.db2.gz NDVDLOVEJJBODH-UHFFFAOYSA-N 0 0 199.253 2.027 50 0 AEAARN Cn1cc(C=O)c2ccc(F)cc21 4998962 169037883 /nfs/dbraw/zinc/03/78/83/169037883.db2.gz IQKABDVTBNOGEW-UHFFFAOYSA-N 0 0 177.178 2.130 50 0 in-vitro AEAARN Cn1cc(C=O)c2c(Cl)nccc21 30678238 169037931 /nfs/dbraw/zinc/03/79/31/169037931.db2.gz IPRPVCXXGYLMEM-UHFFFAOYSA-N 0 0 194.621 2.039 50 0 AEAARN Cn1cc(C=O)c2cc(F)ccc21 1235081 169037942 /nfs/dbraw/zinc/03/79/42/169037942.db2.gz ZBZJEWSFESAGMQ-UHFFFAOYSA-N 0 0 177.178 2.130 50 0 in-vitro AEAARN Cn1cc(C=O)c(C2CCCCC2)n1 37367196 169039032 /nfs/dbraw/zinc/03/90/32/169039032.db2.gz NHZZPDWAOXTGKW-UHFFFAOYSA-N 0 0 192.262 2.280 50 0 in-vitro AEAARN Cn1cc(N)c(C2CCCCC2)n1 84446018 169039943 /nfs/dbraw/zinc/03/99/43/169039943.db2.gz KPXDRIDVPCZCGF-UHFFFAOYSA-N 0 0 179.267 2.050 50 0 AEAARN Cn1cc(CNc2ccccc2)cn1 2536117 169039962 /nfs/dbraw/zinc/03/99/62/169039962.db2.gz DEAJGUIHLOPJRC-UHFFFAOYSA-N 0 0 187.246 2.032 50 0 in-vitro AEAARN Cn1cc(NCc2cccs2)cn1 20351619 169041858 /nfs/dbraw/zinc/04/18/58/169041858.db2.gz CSFPNQGNZUSYCN-UHFFFAOYSA-N 0 0 193.275 2.094 50 0 AEAARN Cn1ccc(-c2cccs2)n1 1387692 169042813 /nfs/dbraw/zinc/04/28/13/169042813.db2.gz BLXGFCJRNGWGED-UHFFFAOYSA-N 0 0 164.233 2.149 50 0 AEAARN Cn1ccc(-c2ccccc2)n1 270750 169042924 /nfs/dbraw/zinc/04/29/24/169042924.db2.gz AQQUNJMVAKJGKR-UHFFFAOYSA-N 0 0 158.204 2.087 50 0 in-vitro AEAARN Cn1cc2ccc(Cl)cc2n1 40448557 169043050 /nfs/dbraw/zinc/04/30/50/169043050.db2.gz VMLMCURMWQPXSP-UHFFFAOYSA-N 0 0 166.611 2.227 50 0 AEAARN Cn1cc2cc(Cl)ccc2n1 34617991 169043590 /nfs/dbraw/zinc/04/35/90/169043590.db2.gz ZIVDVXPZNUZSHT-UHFFFAOYSA-N 0 0 166.611 2.227 50 0 AEAARN Cn1ccc2c(Cl)nccc21 20358099 169046061 /nfs/dbraw/zinc/04/60/61/169046061.db2.gz YDHGAILLVNWKRE-UHFFFAOYSA-N 0 0 166.611 2.227 50 0 in-vitro AEAARN Cn1ccc2c(F)c(C=O)c(F)cc21 255189016 169046974 /nfs/dbraw/zinc/04/69/74/169046974.db2.gz NEXOMCORLFUQOE-UHFFFAOYSA-N 0 0 195.168 2.269 50 0 in-vitro AEAARN Cn1ccc(CNc2ccccc2)n1 2536309 169047198 /nfs/dbraw/zinc/04/71/98/169047198.db2.gz RHBPVRNJIXJHCJ-UHFFFAOYSA-N 0 0 187.246 2.032 50 0 AEAARN Cn1ccc(NCc2ccccc2)n1 20350229 169047244 /nfs/dbraw/zinc/04/72/44/169047244.db2.gz SNURKZHBZPONJX-UHFFFAOYSA-N 0 0 187.246 2.032 50 0 AEAARN Cn1ccc2c(Cl)ccnc21 39258698 169047245 /nfs/dbraw/zinc/04/72/45/169047245.db2.gz GYGRXUOVLHHEMC-UHFFFAOYSA-N 0 0 166.611 2.227 50 0 in-vitro AEAARN Cn1ccc2ccnc(Cl)c21 19291117 169047996 /nfs/dbraw/zinc/04/79/96/169047996.db2.gz LUKGSNKDUABBRT-UHFFFAOYSA-N 0 0 166.611 2.227 50 0 in-vitro AEAARN Cn1cccc1-c1cccnc1 899046 169048001 /nfs/dbraw/zinc/04/80/01/169048001.db2.gz RYFOJXFXERAMLS-UHFFFAOYSA-N 0 0 158.204 2.087 50 0 biogenic,in-vitro AEAARN Cn1ccc2cc(Cl)cnc21 95830773 169048040 /nfs/dbraw/zinc/04/80/40/169048040.db2.gz HCGFORNUEONUES-UHFFFAOYSA-N 0 0 166.611 2.227 50 0 in-vitro AEAARN Cn1ccc2ccccc21 1750961 169048070 /nfs/dbraw/zinc/04/80/70/169048070.db2.gz BLRHMMGNCXNXJL-UHFFFAOYSA-N 0 0 131.178 2.178 50 0 AEAARN Cn1cccc1-c1ccccn1 16382586 169048179 /nfs/dbraw/zinc/04/81/79/169048179.db2.gz YRMIZZHAGCDHTG-UHFFFAOYSA-N 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/nfs/dbraw/zinc/07/66/02/169076602.db2.gz BAECOYBHZORNIT-SNVBAGLBSA-N 0 0 197.228 2.399 50 0 AEAARN FC1CCCCC1 2571330 169076630 /nfs/dbraw/zinc/07/66/30/169076630.db2.gz GOBGVVAHHOUMDK-UHFFFAOYSA-N 0 0 102.152 2.289 50 0 AEAARN FC1(F)CC[C@H](Cn2ccnc2)C1 300861150 169076766 /nfs/dbraw/zinc/07/67/66/169076766.db2.gz KQUJJRJFJGAVGP-QMMMGPOBSA-N 0 0 186.205 2.319 50 0 AEAARN FC1(F)CC[C@@H](Cn2ccnc2)C1 300861149 169076961 /nfs/dbraw/zinc/07/69/61/169076961.db2.gz KQUJJRJFJGAVGP-MRVPVSSYSA-N 0 0 186.205 2.319 50 0 AEAARN FCC(F)(Cl)Cl 63148404 169077843 /nfs/dbraw/zinc/07/78/43/169077843.db2.gz OIQOUHIUUREZOM-UHFFFAOYSA-N 0 0 134.940 2.057 50 0 AEAARN FCc1ncccc1Br 299804071 169079819 /nfs/dbraw/zinc/07/98/19/169079819.db2.gz WRRVXQGAHGOJTE-UHFFFAOYSA-N 0 0 190.015 2.314 50 0 AEAARN FCc1cncc(Br)c1 107259556 169079888 /nfs/dbraw/zinc/07/98/88/169079888.db2.gz BDALNQIIIRIWHZ-UHFFFAOYSA-N 0 0 190.015 2.314 50 0 in-vitro AEAARN FCc1cccc(F)c1 59673977 169079969 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72193743 169081961 /nfs/dbraw/zinc/08/19/61/169081961.db2.gz LUVOCMOTTTUYOQ-UHFFFAOYSA-N 0 0 170.574 2.355 50 0 in-vitro AEAARN Fc1cc2cc[nH]c2cc1F 2572572 169081969 /nfs/dbraw/zinc/08/19/69/169081969.db2.gz YCVSNMPGFSFANR-UHFFFAOYSA-N 0 0 153.131 2.446 50 0 in-vitro AEAARN Fc1cc2nc(Cl)[nH]c2cc1F 6524612 169081989 /nfs/dbraw/zinc/08/19/89/169081989.db2.gz VFELEJMYVUPGEO-UHFFFAOYSA-N 0 0 188.564 2.495 50 0 AEAARN Fc1cc2nc[nH]c2cc1Cl 13656634 169082027 /nfs/dbraw/zinc/08/20/27/169082027.db2.gz YITVVUARATZCAT-UHFFFAOYSA-N 0 0 170.574 2.355 50 0 in-vitro AEAARN Fc1ccc(-c2ccon2)cc1 15442913 169082064 /nfs/dbraw/zinc/08/20/64/169082064.db2.gz JTIYGAJCKRGUBV-UHFFFAOYSA-N 0 0 163.151 2.481 50 0 in-vitro AEAARN Fc1ccc(-c2ncc[nH]2)cc1F 37974139 169082119 /nfs/dbraw/zinc/08/21/19/169082119.db2.gz MAWVUWSQZYBXBX-UHFFFAOYSA-N 0 0 180.157 2.355 50 0 AEAARN Fc1cc2cc[nH]c2nc1Cl 44712712 169082193 /nfs/dbraw/zinc/08/21/93/169082193.db2.gz NYXAEXRADNADKD-UHFFFAOYSA-N 0 0 170.574 2.355 50 0 in-vitro AEAARN Fc1cc(F)cc(C2COC2)c1 91692777 169082251 /nfs/dbraw/zinc/08/22/51/169082251.db2.gz HXPFONZQUZWQRU-UHFFFAOYSA-N 0 0 170.158 2.079 50 0 in-vitro AEAARN Fc1cc2nsnc2cc1Cl 71464 169082254 /nfs/dbraw/zinc/08/22/54/169082254.db2.gz MXKOABONVNDVKG-UHFFFAOYSA-N 0 0 188.614 2.484 50 0 AEAARN Fc1cc2c(cc1F)NCCCN2 71790375 169082260 /nfs/dbraw/zinc/08/22/60/169082260.db2.gz XJFPSKRYBKYYNR-UHFFFAOYSA-N 0 0 184.189 2.192 50 0 in-vitro AEAARN Fc1ccc(-c2ncc[nH]2)cc1 36404216 169082265 /nfs/dbraw/zinc/08/22/65/169082265.db2.gz GTIYLLQEFVPNTN-UHFFFAOYSA-N 0 0 162.167 2.216 50 0 in-vitro AEAARN Fc1ccc(-c2cc[nH]n2)cc1F 4348063 169082296 /nfs/dbraw/zinc/08/22/96/169082296.db2.gz JCDZUGMQQWZARW-UHFFFAOYSA-N 0 0 180.157 2.355 50 0 AEAARN Fc1ccc(F)c(-c2cc[nH]n2)c1 42415029 169082430 /nfs/dbraw/zinc/08/24/30/169082430.db2.gz SBSIJHAAEYQRHD-UHFFFAOYSA-N 0 0 180.157 2.355 50 0 AEAARN Fc1ccc(F)c2c1CCCN2 22218320 169082563 /nfs/dbraw/zinc/08/25/63/169082563.db2.gz RIYXYSCUBSCQEN-UHFFFAOYSA-N 0 0 169.174 2.323 50 0 in-vitro AEAARN Fc1ccc(Nc2ncccn2)cc1 6665763 169082568 /nfs/dbraw/zinc/08/25/68/169082568.db2.gz ZDNZYULNJBSIJH-UHFFFAOYSA-N 0 0 189.193 2.359 50 0 AEAARN Fc1ccc(OCC2CC2)nc1 74934331 169082795 /nfs/dbraw/zinc/08/27/95/169082795.db2.gz YXNAPJMPQRICQG-UHFFFAOYSA-N 0 0 167.183 2.010 50 0 in-vitro AEAARN Fc1ccc(F)c2c1C=CCO2 72266204 169082798 /nfs/dbraw/zinc/08/27/98/169082798.db2.gz QEVFHSARMKZJDY-UHFFFAOYSA-N 0 0 168.142 2.370 50 0 in-vitro AEAARN Fc1ccc(Cn2cccn2)cc1 41367038 169082802 /nfs/dbraw/zinc/08/28/02/169082802.db2.gz YJIQZYJZSZBXCW-UHFFFAOYSA-N 0 0 176.194 2.071 50 0 in-vitro AEAARN Fc1ccc(Cl)cc1 394368 169083000 /nfs/dbraw/zinc/08/30/00/169083000.db2.gz RJCGZNCCVKIBHO-UHFFFAOYSA-N 0 0 130.549 2.479 50 0 AEAARN Fc1ccc(F)c(Cc2c[nH]cn2)c1 104398948 169083012 /nfs/dbraw/zinc/08/30/12/169083012.db2.gz SXIOGRFLQKRMTJ-UHFFFAOYSA-N 0 0 194.184 2.279 50 0 AEAARN Fc1ccc(OC(F)F)cc1 41167737 169083111 /nfs/dbraw/zinc/08/31/11/169083111.db2.gz YCHCTKYETOOKMH-UHFFFAOYSA-N 0 0 162.110 2.427 50 0 in-vitro AEAARN Fc1ccc(F)c(F)c1F 404463 169083141 /nfs/dbraw/zinc/08/31/41/169083141.db2.gz SOZFIIXUNAKEJP-UHFFFAOYSA-N 0 0 150.074 2.243 50 0 in-vitro AEAARN Fc1ccc(Cn2ccnc2)c(F)c1 82615234 169083147 /nfs/dbraw/zinc/08/31/47/169083147.db2.gz CAICIHYFJUCPNA-UHFFFAOYSA-N 0 0 194.184 2.210 50 0 AEAARN Fc1ccc(F)c(C(F)F)n1 77012151 169083179 /nfs/dbraw/zinc/08/31/79/169083179.db2.gz QIMRMWXRNIWBEX-UHFFFAOYSA-N 0 0 165.089 2.297 50 0 in-vitro AEAARN Fc1ccc(F)c(C(F)(F)F)n1 30714852 169083247 /nfs/dbraw/zinc/08/32/47/169083247.db2.gz GOFPGPTXLNVIQI-UHFFFAOYSA-N 0 0 183.079 2.379 50 0 AEAARN Fc1ccc(NC2CCOCC2)cc1 20478616 169083295 /nfs/dbraw/zinc/08/32/95/169083295.db2.gz SPKGJBMEUWFXJD-UHFFFAOYSA-N 0 0 195.237 2.417 50 0 AEAARN Fc1ccc(F)c(Br)n1 98177915 169083327 /nfs/dbraw/zinc/08/33/27/169083327.db2.gz SXNOETYVINFCJZ-UHFFFAOYSA-N 0 0 193.978 2.122 50 0 AEAARN Fc1ccc(F)c(F)c1 406987 169083510 /nfs/dbraw/zinc/08/35/10/169083510.db2.gz PEBWOGPSYUIOBP-UHFFFAOYSA-N 0 0 132.084 2.104 50 0 in-vitro AEAARN Fc1ccc(Cl)c(F)n1 39192905 169083677 /nfs/dbraw/zinc/08/36/77/169083677.db2.gz BABNLQDXRCOTJA-UHFFFAOYSA-N 0 0 149.527 2.013 50 0 in-vitro AEAARN Fc1ccc(F)c2[nH]ccc12 8698088 169083728 /nfs/dbraw/zinc/08/37/28/169083728.db2.gz WXDUAQYBARJXOQ-UHFFFAOYSA-N 0 0 153.131 2.446 50 0 in-vitro AEAARN Fc1ccc2[nH]ccc2c1F 2386969 169083943 /nfs/dbraw/zinc/08/39/43/169083943.db2.gz JKIMQGBSJJPZOI-UHFFFAOYSA-N 0 0 153.131 2.446 50 0 in-vitro AEAARN Fc1ccc2ncnc(Cl)c2c1 11757224 169083944 /nfs/dbraw/zinc/08/39/44/169083944.db2.gz XIKGISGZFBCGDW-UHFFFAOYSA-N 0 0 182.585 2.422 50 0 in-vitro AEAARN Fc1ccc2n[nH]cc2c1Cl 96035872 169083945 /nfs/dbraw/zinc/08/39/45/169083945.db2.gz OELWZBVKBHULCD-UHFFFAOYSA-N 0 0 170.574 2.355 50 0 in-vitro AEAARN Fc1ccc(Oc2cnns2)cc1 1388230 169084010 /nfs/dbraw/zinc/08/40/10/169084010.db2.gz SYOYLTZNAWXGMP-UHFFFAOYSA-N 0 0 196.206 2.470 50 0 AEAARN Fc1ccc2[nH]nc(Cl)c2c1 14983570 169084178 /nfs/dbraw/zinc/08/41/78/169084178.db2.gz QCTONHPGUDYART-UHFFFAOYSA-N 0 0 170.574 2.355 50 0 AEAARN Fc1ccc(Oc2cn[nH]c2)cc1 95095551 169084181 /nfs/dbraw/zinc/08/41/81/169084181.db2.gz ZGCCYAOIWXAILE-UHFFFAOYSA-N 0 0 178.166 2.341 50 0 AEAARN Fc1ccc([C@H]2CSCC[NH2+]2)cc1 4253915 169084218 /nfs/dbraw/zinc/08/42/18/169084218.db2.gz UKMRAVXQTUEGJX-SNVBAGLBSA-N 0 0 197.278 2.203 50 0 in-vitro AEAARN Fc1ccc2c(c1)NCCC2 8699732 169084246 /nfs/dbraw/zinc/08/42/46/169084246.db2.gz YNLNAFQKGGXCDA-UHFFFAOYSA-N 0 0 151.184 2.184 50 0 in-vitro AEAARN Fc1ccc2[nH]ccc2c1 388684 169084262 /nfs/dbraw/zinc/08/42/62/169084262.db2.gz ODFFPRGJZRXNHZ-UHFFFAOYSA-N 0 0 135.141 2.307 50 0 in-vitro AEAARN Fc1ccc([C@H]2CCCC[NH2+]2)nc1 96554642 169084268 /nfs/dbraw/zinc/08/42/68/169084268.db2.gz OQMODSUFIXKLFV-SECBINFHSA-N 0 0 180.226 2.035 50 0 AEAARN Fc1ccc2c(c1)C1(CC1)CN2 71257195 169084272 /nfs/dbraw/zinc/08/42/72/169084272.db2.gz HJFDQUZANMKTQT-UHFFFAOYSA-N 0 0 163.195 2.283 50 0 in-vitro AEAARN Fc1ccc2nc(Cl)cnc2c1 39268603 169084281 /nfs/dbraw/zinc/08/42/81/169084281.db2.gz QQEWXGTYYUSXII-UHFFFAOYSA-N 0 0 182.585 2.422 50 0 in-vitro AEAARN Fc1ccc2[nH]c(=S)[nH]c2c1 9927090 169084307 /nfs/dbraw/zinc/08/43/07/169084307.db2.gz XTTJBCKSGKYUMN-UHFFFAOYSA-N 0 0 168.196 2.365 50 0 in-vitro AEAARN Fc1ccc2ncc(Cl)nc2c1 91297130 169084395 /nfs/dbraw/zinc/08/43/95/169084395.db2.gz HXGARDJKGRYPNY-UHFFFAOYSA-N 0 0 182.585 2.422 50 0 in-vitro AEAARN Fc1ccc2cnc(Cl)nc2c1 35270056 169084447 /nfs/dbraw/zinc/08/44/47/169084447.db2.gz FRAVNDLHGCORAY-UHFFFAOYSA-N 0 0 182.585 2.422 50 0 AEAARN Fc1ccc2c(Cl)nncc2c1 95917735 169084501 /nfs/dbraw/zinc/08/45/01/169084501.db2.gz ODDLPFXBEOYEKL-UHFFFAOYSA-N 0 0 182.585 2.422 50 0 in-vitro AEAARN Fc1ccc2c(c1)NCC21CC1 82850700 169084515 /nfs/dbraw/zinc/08/45/15/169084515.db2.gz NWQXJTWLHFVPRJ-UHFFFAOYSA-N 0 0 163.195 2.283 50 0 AEAARN Fc1ccc2c(Cl)ncnc2c1 12504932 169084531 /nfs/dbraw/zinc/08/45/31/169084531.db2.gz JHBYQJRHJVEKPK-UHFFFAOYSA-N 0 0 182.585 2.422 50 0 in-vitro AEAARN Fc1ccc2ncccc2c1 12481087 169084548 /nfs/dbraw/zinc/08/45/48/169084548.db2.gz RMDCSDVIVXJELQ-UHFFFAOYSA-N 0 0 147.152 2.374 50 0 in-vitro AEAARN Fc1ccc2ccccc2n1 6118219 169084582 /nfs/dbraw/zinc/08/45/82/169084582.db2.gz NLEPLDKPYLYCSY-UHFFFAOYSA-N 0 0 147.152 2.374 50 0 in-vitro AEAARN Fc1ccc(Oc2nncs2)cc1 75252506 169084615 /nfs/dbraw/zinc/08/46/15/169084615.db2.gz WLEWHSIGXAZYMQ-UHFFFAOYSA-N 0 0 196.206 2.470 50 0 AEAARN Fc1ccc2c(c1)C=CC2 54962307 169084654 /nfs/dbraw/zinc/08/46/54/169084654.db2.gz DUAUUKDYIHSGFG-UHFFFAOYSA-N 0 0 134.153 2.395 50 0 AEAARN Fc1ccc([C@H]2C[NH2+]CCS2)cc1 22200536 169084664 /nfs/dbraw/zinc/08/46/64/169084664.db2.gz HMTJELZUGFKLFU-SNVBAGLBSA-N 0 0 197.278 2.203 50 0 in-vitro AEAARN Fc1ccc([C@H]2[NH2+]CCS2)cc1 52537784 169084687 /nfs/dbraw/zinc/08/46/87/169084687.db2.gz SPVFGDPOEAQORJ-VIFPVBQESA-N 0 0 183.251 2.161 50 0 in-vitro AEAARN Fc1ccc2c(c1)CCC2 49778410 169084786 /nfs/dbraw/zinc/08/47/86/169084786.db2.gz XNSBRSZLJZUOJH-UHFFFAOYSA-N 0 0 136.169 2.314 50 0 in-vitro AEAARN Fc1ccc2c(Cl)n[nH]c2c1 89195994 169084806 /nfs/dbraw/zinc/08/48/06/169084806.db2.gz BOLDMYADJTXRLR-UHFFFAOYSA-N 0 0 170.574 2.355 50 0 in-vitro AEAARN Fc1ccc2[nH]c(Cl)nc2c1 35940042 169084826 /nfs/dbraw/zinc/08/48/26/169084826.db2.gz UZIXQYXXJBMILL-UHFFFAOYSA-N 0 0 170.574 2.355 50 0 in-vitro AEAARN Fc1ccc2c(c1)CCCN2 19948212 169084828 /nfs/dbraw/zinc/08/48/28/169084828.db2.gz NECDDBBJVCNJNS-UHFFFAOYSA-N 0 0 151.184 2.184 50 0 in-vitro AEAARN Fc1ccc2c(c1F)NCCC2 40230465 169084832 /nfs/dbraw/zinc/08/48/32/169084832.db2.gz DOVUSZPEUZJCIS-UHFFFAOYSA-N 0 0 169.174 2.323 50 0 in-vitro AEAARN Fc1ccc2ccncc2c1 66345420 169084908 /nfs/dbraw/zinc/08/49/08/169084908.db2.gz MVVLUJLORMBHLN-UHFFFAOYSA-N 0 0 147.152 2.374 50 0 AEAARN Fc1ccc2c(c1Cl)CCN2 38530179 169084952 /nfs/dbraw/zinc/08/49/52/169084952.db2.gz ZGDMHRLSOGHDSZ-UHFFFAOYSA-N 0 0 171.602 2.447 50 0 AEAARN Fc1ccc2cc3c(nc2c1)NCC3 61997423 169084964 /nfs/dbraw/zinc/08/49/64/169084964.db2.gz UERKYACDUOTJNK-UHFFFAOYSA-N 0 0 188.205 2.342 50 0 AEAARN Fc1ccc2ncc(Cl)n2c1 89201971 169084978 /nfs/dbraw/zinc/08/49/78/169084978.db2.gz MZOBDOOYUNKVNO-UHFFFAOYSA-N 0 0 170.574 2.127 50 0 AEAARN Fc1ccc2cnccc2c1 66055165 169085062 /nfs/dbraw/zinc/08/50/62/169085062.db2.gz ALLJCJZVQMDEHE-UHFFFAOYSA-N 0 0 147.152 2.374 50 0 in-vitro AEAARN Fc1ccc2cc[nH]c2c1F 39088544 169085099 /nfs/dbraw/zinc/08/50/99/169085099.db2.gz SEHXAAULCXHFQO-UHFFFAOYSA-N 0 0 153.131 2.446 50 0 AEAARN Fc1ccc2cnnc(Cl)c2c1 95917734 169085114 /nfs/dbraw/zinc/08/51/14/169085114.db2.gz DIPMGKNFAKSMBA-UHFFFAOYSA-N 0 0 182.585 2.422 50 0 AEAARN Fc1ccc2cc[nH]c2c1 163312 169085163 /nfs/dbraw/zinc/08/51/63/169085163.db2.gz YYFFEPUCAKVRJX-UHFFFAOYSA-N 0 0 135.141 2.307 50 0 AEAARN Fc1ccc2nc(Cl)ncc2c1 35270035 169085224 /nfs/dbraw/zinc/08/52/24/169085224.db2.gz XYJZACFROUOTDS-UHFFFAOYSA-N 0 0 182.585 2.422 50 0 in-vitro AEAARN Fc1cccc(C2N=NC(=S)O2)c1 20159262 169085399 /nfs/dbraw/zinc/08/53/99/169085399.db2.gz GUVLMQZAXFGRER-UHFFFAOYSA-N 0 0 196.206 2.164 50 0 AEAARN Fc1cccc(-c2cnco2)c1 39089017 169085464 /nfs/dbraw/zinc/08/54/64/169085464.db2.gz KJDYRUKFBPRWQZ-UHFFFAOYSA-N 0 0 163.151 2.481 50 0 AEAARN Fc1cccc(NCc2ccco2)n1 40711855 169085483 /nfs/dbraw/zinc/08/54/83/169085483.db2.gz QUZATPANKHLPFD-UHFFFAOYSA-N 0 0 192.193 2.426 50 0 AEAARN Fc1cccc(-c2ccccn2)n1 91368497 169085786 /nfs/dbraw/zinc/08/57/86/169085786.db2.gz HAVPRINSIVTMIX-UHFFFAOYSA-N 0 0 174.178 2.283 50 0 AEAARN Fc1cccc(C(F)(F)F)n1 2598026 169085798 /nfs/dbraw/zinc/08/57/98/169085798.db2.gz IZOIOCQPMHHDHN-UHFFFAOYSA-N 0 0 165.089 2.240 50 0 in-vitro AEAARN Fc1cccc(Cl)c1 388391 169085986 /nfs/dbraw/zinc/08/59/86/169085986.db2.gz VZHJIJZEOCBKRA-UHFFFAOYSA-N 0 0 130.549 2.479 50 0 AEAARN Fc1cccc(Cc2c[nH]cn2)c1 104397276 169086063 /nfs/dbraw/zinc/08/60/63/169086063.db2.gz MNOXXWWDTDEEAE-UHFFFAOYSA-N 0 0 176.194 2.140 50 0 AEAARN Fc1cccc(-n2cccn2)c1 30677841 169086106 /nfs/dbraw/zinc/08/61/06/169086106.db2.gz ORJIQZLXMZCUKC-UHFFFAOYSA-N 0 0 162.167 2.011 50 0 in-vitro AEAARN Fc1cccc(-c2ccno2)c1 2578085 169086207 /nfs/dbraw/zinc/08/62/07/169086207.db2.gz VVZUMUHSTOCPTH-UHFFFAOYSA-N 0 0 163.151 2.481 50 0 in-vitro AEAARN Fc1cccc(Cn2cccn2)c1 41367056 169086230 /nfs/dbraw/zinc/08/62/30/169086230.db2.gz FQUJHXWWIJLSED-UHFFFAOYSA-N 0 0 176.194 2.071 50 0 AEAARN Fc1cccc(NN2CCCCC2)n1 149631782 169086418 /nfs/dbraw/zinc/08/64/18/169086418.db2.gz VOQZQUKTSSUCIH-UHFFFAOYSA-N 0 0 195.241 2.034 50 0 AEAARN Fc1cccc(-n2ccnc2)c1 2528149 169086447 /nfs/dbraw/zinc/08/64/47/169086447.db2.gz SQJDRLQZCRNMQU-UHFFFAOYSA-N 0 0 162.167 2.011 50 0 in-vitro AEAARN Fc1cccc(-c2cnccn2)c1 200535038 169086459 /nfs/dbraw/zinc/08/64/59/169086459.db2.gz CFPQKKQDFJTSBI-UHFFFAOYSA-N 0 0 174.178 2.283 50 0 in-vitro AEAARN Fc1ccc2ncsc2c1 44563999 169086497 /nfs/dbraw/zinc/08/64/97/169086497.db2.gz BGSRFMFTXMPTSC-UHFFFAOYSA-N 0 0 153.181 2.435 50 0 in-vitro AEAARN Fc1cccc(OC(F)F)c1 41167735 169086511 /nfs/dbraw/zinc/08/65/11/169086511.db2.gz ABWMIFLESYALQG-UHFFFAOYSA-N 0 0 162.110 2.427 50 0 in-vitro AEAARN Fc1cccc(-c2cc[nH]n2)c1 4348130 169086549 /nfs/dbraw/zinc/08/65/49/169086549.db2.gz WKIRCCSDGDQJJF-UHFFFAOYSA-N 0 0 162.167 2.216 50 0 in-vitro AEAARN Fc1cccc(F)c1F 389500 169086594 /nfs/dbraw/zinc/08/65/94/169086594.db2.gz AJKNNUJQFALRIK-UHFFFAOYSA-N 0 0 132.084 2.104 50 0 in-vitro AEAARN Fc1cccc(OC2CC2)c1 39088482 169086616 /nfs/dbraw/zinc/08/66/16/169086616.db2.gz YUOJMXWNKCTYKJ-UHFFFAOYSA-N 0 0 152.168 2.367 50 0 AEAARN Fc1ccc2scnc2c1 45238198 169086683 /nfs/dbraw/zinc/08/66/83/169086683.db2.gz ANEKYSBZODRVRB-UHFFFAOYSA-N 0 0 153.181 2.435 50 0 in-vitro AEAARN Fc1cccc(C(F)F)n1 39050467 169086742 /nfs/dbraw/zinc/08/67/42/169086742.db2.gz TWYOANJAACUDQE-UHFFFAOYSA-N 0 0 147.099 2.158 50 0 in-vitro AEAARN Fc1cccc(F)c1-c1cc[nH]n1 4348062 169086749 /nfs/dbraw/zinc/08/67/49/169086749.db2.gz MUPUQMOVAHTSLN-UHFFFAOYSA-N 0 0 180.157 2.355 50 0 in-vitro AEAARN Fc1cccc(-c2csnn2)c1 253578355 169086796 /nfs/dbraw/zinc/08/67/96/169086796.db2.gz YFVJKCUCGZVNHE-UHFFFAOYSA-N 0 0 180.207 2.344 50 0 AEAARN Fc1cccc(NC2CCOCC2)c1 36304014 169086850 /nfs/dbraw/zinc/08/68/50/169086850.db2.gz FRHVUMCYJFROSX-UHFFFAOYSA-N 0 0 195.237 2.417 50 0 in-vitro AEAARN Fc1ccccc1-c1ccno1 2578084 169087111 /nfs/dbraw/zinc/08/71/11/169087111.db2.gz MPGCKXHQIAUHAX-UHFFFAOYSA-N 0 0 163.151 2.481 50 0 AEAARN Fc1cccc2[nH]c(Cl)nc12 45238564 169087133 /nfs/dbraw/zinc/08/71/33/169087133.db2.gz ZFSLVIPTTSYCLG-UHFFFAOYSA-N 0 0 170.574 2.355 50 0 in-vitro AEAARN Fc1cccc2cc[nH]c12 2572395 169087187 /nfs/dbraw/zinc/08/71/87/169087187.db2.gz XONKJZDHGCMRRF-UHFFFAOYSA-N 0 0 135.141 2.307 50 0 in-vitro AEAARN Fc1cccc2ccncc12 16159021 169087289 /nfs/dbraw/zinc/08/72/89/169087289.db2.gz AAQUCBIWXJSBEU-UHFFFAOYSA-N 0 0 147.152 2.374 50 0 in-vitro AEAARN Fc1cccc2c(Cl)ncnc12 26894463 169087308 /nfs/dbraw/zinc/08/73/08/169087308.db2.gz PLGWYJGWORFSFY-UHFFFAOYSA-N 0 0 182.585 2.422 50 0 in-vitro AEAARN Fc1cccc2cccnc12 1682855 169087447 /nfs/dbraw/zinc/08/74/47/169087447.db2.gz RNAAXKYOTPSFGV-UHFFFAOYSA-N 0 0 147.152 2.374 50 0 in-vitro AEAARN Fc1cccc2c1C1(CC1)CN2 95835479 169087499 /nfs/dbraw/zinc/08/74/99/169087499.db2.gz MGEYUTFAYKRGMG-UHFFFAOYSA-N 0 0 163.195 2.283 50 0 AEAARN Fc1cccc2c1NCC21CC1 82850704 169087563 /nfs/dbraw/zinc/08/75/63/169087563.db2.gz UHRUFLKWQXZJJM-UHFFFAOYSA-N 0 0 163.195 2.283 50 0 AEAARN Fc1ccccc1-c1cn[nH]c1 49804761 169087573 /nfs/dbraw/zinc/08/75/73/169087573.db2.gz YNFMOAIXQYPMME-UHFFFAOYSA-N 0 0 162.167 2.216 50 0 in-vitro AEAARN Fc1cccc2ncccc12 6094307 169087575 /nfs/dbraw/zinc/08/75/75/169087575.db2.gz WMFXCDGQRHJFKL-UHFFFAOYSA-N 0 0 147.152 2.374 50 0 in-vitro AEAARN Fc1ccccc1NCc1cc[nH]n1 20350772 169087587 /nfs/dbraw/zinc/08/75/87/169087587.db2.gz IREDHAFKGFKXRR-UHFFFAOYSA-N 0 0 191.209 2.161 50 0 AEAARN Fc1ccccc1-c1ncco1 39074301 169087714 /nfs/dbraw/zinc/08/77/14/169087714.db2.gz DFBWEIMTNJWBCJ-UHFFFAOYSA-N 0 0 163.151 2.481 50 0 in-vitro AEAARN Fc1cccc2[nH]ccc12 403104 169087767 /nfs/dbraw/zinc/08/77/67/169087767.db2.gz ZWKIJOPJWWZLDI-UHFFFAOYSA-N 0 0 135.141 2.307 50 0 in-vitro AEAARN Fc1ccccc1C1N=NC(=S)O1 5867614 169087795 /nfs/dbraw/zinc/08/77/95/169087795.db2.gz SHXFULJIZLNGII-UHFFFAOYSA-N 0 0 196.206 2.164 50 0 in-vitro AEAARN Fc1cccc2c1NCCC2 12505676 169087960 /nfs/dbraw/zinc/08/79/60/169087960.db2.gz WJHPXUGHFGUTHI-UHFFFAOYSA-N 0 0 151.184 2.184 50 0 in-vitro AEAARN Fc1cccc2ncnc(Cl)c12 26894460 169088133 /nfs/dbraw/zinc/08/81/33/169088133.db2.gz NRVNUZHSKMEHOT-UHFFFAOYSA-N 0 0 182.585 2.422 50 0 in-vitro AEAARN Fc1cccc2nc(Cl)cnc12 95097342 169088174 /nfs/dbraw/zinc/08/81/74/169088174.db2.gz MQNHTEGDNKDMGU-UHFFFAOYSA-N 0 0 182.585 2.422 50 0 AEAARN Fc1ccccc1C1OCC=CCO1 4002193 169088205 /nfs/dbraw/zinc/08/82/05/169088205.db2.gz MUKUVLLEECHYEK-UHFFFAOYSA-N 0 0 194.205 2.427 50 0 AEAARN Fc1cccc2c1CN=C1CCCN12 100656912 169088278 /nfs/dbraw/zinc/08/82/78/169088278.db2.gz HYLRITBJJQAEOP-UHFFFAOYSA-N 0 0 190.221 2.338 50 0 in-vitro AEAARN Fc1ccccc1CNc1cn[nH]c1 35763759 169088291 /nfs/dbraw/zinc/08/82/91/169088291.db2.gz PDSIYANAENEXNZ-UHFFFAOYSA-N 0 0 191.209 2.161 50 0 in-vitro AEAARN Fc1ccccc1Cl 388392 169088327 /nfs/dbraw/zinc/08/83/27/169088327.db2.gz ZCJAYDKWZAWMPR-UHFFFAOYSA-N 0 0 130.549 2.479 50 0 in-vitro AEAARN Fc1cccc2cnccc12 15781179 169088332 /nfs/dbraw/zinc/08/83/32/169088332.db2.gz YZPWGDDACXZRFI-UHFFFAOYSA-N 0 0 147.152 2.374 50 0 in-vitro AEAARN Fc1ccccc1OC1CC1 95713602 169088418 /nfs/dbraw/zinc/08/84/18/169088418.db2.gz JCRZTLWMOUVTFO-UHFFFAOYSA-N 0 0 152.168 2.367 50 0 in-vitro AEAARN Fc1ccccc1-c1cc[nH]n1 4348129 169088440 /nfs/dbraw/zinc/08/84/40/169088440.db2.gz PZNGOFHHOGORBU-UHFFFAOYSA-N 0 0 162.167 2.216 50 0 AEAARN Fc1ccccc1-n1cccn1 30677838 169088460 /nfs/dbraw/zinc/08/84/60/169088460.db2.gz NXBJGOUCISMVSC-UHFFFAOYSA-N 0 0 162.167 2.011 50 0 in-vitro AEAARN Fc1cccc2c1CCCN2 8699722 169088517 /nfs/dbraw/zinc/08/85/17/169088517.db2.gz JHOUEDHRTBPBDG-UHFFFAOYSA-N 0 0 151.184 2.184 50 0 in-vitro AEAARN Fc1cnc(C(F)(F)F)c(F)c1 30714979 169088742 /nfs/dbraw/zinc/08/87/42/169088742.db2.gz XQFDPSQBADRNCO-UHFFFAOYSA-N 0 0 183.079 2.379 50 0 in-vitro AEAARN Fc1cnc2c(Cl)ccnc2c1 139905675 169088770 /nfs/dbraw/zinc/08/87/70/169088770.db2.gz KPGOCWZYBVYGLF-UHFFFAOYSA-N 0 0 182.585 2.422 50 0 in-vitro AEAARN Fc1ccnc(F)c1C(F)(F)F 67802780 169088783 /nfs/dbraw/zinc/08/87/83/169088783.db2.gz GUIMONQIXRBKHY-UHFFFAOYSA-N 0 0 183.079 2.379 50 0 AEAARN Fc1ccnc(-n2cccc2)c1 95919683 169088828 /nfs/dbraw/zinc/08/88/28/169088828.db2.gz LJTBVBQJDZZMOM-UHFFFAOYSA-N 0 0 162.167 2.011 50 0 AEAARN Fc1cnc2[nH]ccc2c1Cl 44712701 169088874 /nfs/dbraw/zinc/08/88/74/169088874.db2.gz YXRHIFORQJRTTA-UHFFFAOYSA-N 0 0 170.574 2.355 50 0 in-vitro AEAARN Fc1c[nH]c2nc(=S)sc-2c1 65337177 169088987 /nfs/dbraw/zinc/08/89/87/169088987.db2.gz PCACCCUIOYFAHP-UHFFFAOYSA-N 0 0 186.236 2.119 50 0 in-vitro AEAARN Fc1cncc(F)c1Br 30678558 169089068 /nfs/dbraw/zinc/08/90/68/169089068.db2.gz GUHHQICCMWFQAY-UHFFFAOYSA-N 0 0 193.978 2.122 50 0 in-vitro AEAARN Fc1cncc(F)c1C(F)(F)F 95627778 169089098 /nfs/dbraw/zinc/08/90/98/169089098.db2.gz IOKAPTOVFHLDBN-UHFFFAOYSA-N 0 0 183.079 2.379 50 0 AEAARN Fc1cnc(F)c(Br)c1 67173945 169089120 /nfs/dbraw/zinc/08/91/20/169089120.db2.gz SCRAIOJQLNXLKL-UHFFFAOYSA-N 0 0 193.978 2.122 50 0 in-vitro AEAARN Fc1ccnc2ccccc12 3644842 169089128 /nfs/dbraw/zinc/08/91/28/169089128.db2.gz IZCUJTLKJPQFSY-UHFFFAOYSA-N 0 0 147.152 2.374 50 0 in-vitro AEAARN Fc1ccnc(-c2cc(F)ccn2)c1 35653908 169089135 /nfs/dbraw/zinc/08/91/35/169089135.db2.gz MKQUGHDXOCXHMY-UHFFFAOYSA-N 0 0 192.168 2.422 50 0 AEAARN Fc1cccnc1C(F)(F)F 15442281 169089147 /nfs/dbraw/zinc/08/91/47/169089147.db2.gz OQNWCFXTGANWQI-UHFFFAOYSA-N 0 0 165.089 2.240 50 0 in-vitro AEAARN Fc1cnc(Cl)c2[nH]ccc12 40450070 169089228 /nfs/dbraw/zinc/08/92/28/169089228.db2.gz LCTSNWJDFWULAX-UHFFFAOYSA-N 0 0 170.574 2.355 50 0 in-vitro AEAARN Fc1cnc(C(F)F)c(F)c1 77012120 169089344 /nfs/dbraw/zinc/08/93/44/169089344.db2.gz XBFNYIPEEGQIKO-UHFFFAOYSA-N 0 0 165.089 2.297 50 0 AEAARN Fc1cnc(Br)c(F)c1 2513193 169089350 /nfs/dbraw/zinc/08/93/50/169089350.db2.gz PAYLLTXDCVQGLW-UHFFFAOYSA-N 0 0 193.978 2.122 50 0 in-vitro AEAARN Fc1ccnc(F)c1Cl 14982361 169089386 /nfs/dbraw/zinc/08/93/86/169089386.db2.gz ALWGESCEYWGLQF-UHFFFAOYSA-N 0 0 149.527 2.013 50 0 AEAARN Fc1cncc(NN2CCCCC2)c1 148136116 169089459 /nfs/dbraw/zinc/08/94/59/169089459.db2.gz QGSWFPHUTPTQEF-UHFFFAOYSA-N 0 0 195.241 2.034 50 0 AEAARN Fc1cnccc1C(F)F 77012095 169089518 /nfs/dbraw/zinc/08/95/18/169089518.db2.gz YKZXXQAANXDBTG-UHFFFAOYSA-N 0 0 147.099 2.158 50 0 AEAARN Fc1cncc(C(F)F)c1 77012079 169089554 /nfs/dbraw/zinc/08/95/54/169089554.db2.gz KRFIQWCTWWRYLT-UHFFFAOYSA-N 0 0 147.099 2.158 50 0 AEAARN Fc1cncc(C(F)(F)F)c1 30714866 169089573 /nfs/dbraw/zinc/08/95/73/169089573.db2.gz GWTMPNXPVMDUTM-UHFFFAOYSA-N 0 0 165.089 2.240 50 0 AEAARN Fc1ccnc(F)c1Br 67802779 169089605 /nfs/dbraw/zinc/08/96/05/169089605.db2.gz IJHSRSSLIIGWOY-UHFFFAOYSA-N 0 0 193.978 2.122 50 0 AEAARN Fc1cnccc1C(F)(F)F 2511158 169089635 /nfs/dbraw/zinc/08/96/35/169089635.db2.gz AXHLDFPTUFGBRL-UHFFFAOYSA-N 0 0 165.089 2.240 50 0 in-vitro AEAARN Fc1cnc2ccccc2c1 1698486 169089647 /nfs/dbraw/zinc/08/96/47/169089647.db2.gz UFIGOYSEDNHKGT-UHFFFAOYSA-N 0 0 147.152 2.374 50 0 AEAARN Fc1cncc2ccccc12 14989389 169089670 /nfs/dbraw/zinc/08/96/70/169089670.db2.gz VFFQGPWQVYUFLV-UHFFFAOYSA-N 0 0 147.152 2.374 50 0 in-vitro AEAARN Fc1cncc(-c2cccnc2)c1 47213715 169089683 /nfs/dbraw/zinc/08/96/83/169089683.db2.gz QUERUCUYJCGWKA-UHFFFAOYSA-N 0 0 174.178 2.283 50 0 AEAARN Fc1cncc(-c2cncc(F)c2)c1 217048442 169089729 /nfs/dbraw/zinc/08/97/29/169089729.db2.gz HYELTGIFBABGRJ-UHFFFAOYSA-N 0 0 192.168 2.422 50 0 AEAARN Fc1ccnn1-c1ccccc1 238850813 169089774 /nfs/dbraw/zinc/08/97/74/169089774.db2.gz CTRUUJMPCDFVMP-UHFFFAOYSA-N 0 0 162.167 2.011 50 0 in-vitro AEAARN Fc1cnc(Br)s1 95707301 169089777 /nfs/dbraw/zinc/08/97/77/169089777.db2.gz VXNUGJCISAFNPM-UHFFFAOYSA-N 0 0 182.017 2.045 50 0 in-vitro AEAARN Fc1cnc2ccc(Cl)nc2c1 150059270 169089779 /nfs/dbraw/zinc/08/97/79/169089779.db2.gz LCPAJDYXZGMQJZ-UHFFFAOYSA-N 0 0 182.585 2.422 50 0 AEAARN Fc1cncc(F)c1Cl 14982370 169089785 /nfs/dbraw/zinc/08/97/85/169089785.db2.gz JAPLMZGRFXTEJB-UHFFFAOYSA-N 0 0 149.527 2.013 50 0 AEAARN Fc1cncc(Cl)c1F 14982366 169089815 /nfs/dbraw/zinc/08/98/15/169089815.db2.gz IWCQYKMRVIEPBM-UHFFFAOYSA-N 0 0 149.527 2.013 50 0 AEAARN Fc1cnc2cc[nH]c2c1Cl 44713085 169089830 /nfs/dbraw/zinc/08/98/30/169089830.db2.gz RAUGSDKTYMTHRB-UHFFFAOYSA-N 0 0 170.574 2.355 50 0 in-vitro AEAARN Fc1cnc(F)c(Cl)c1 14982363 169089842 /nfs/dbraw/zinc/08/98/42/169089842.db2.gz ATKDHGGWYZLPPJ-UHFFFAOYSA-N 0 0 149.527 2.013 50 0 AEAARN Fc1cnc(Cl)c(F)c1 39050259 169089845 /nfs/dbraw/zinc/08/98/45/169089845.db2.gz CELIMIZLAZTVEG-UHFFFAOYSA-N 0 0 149.527 2.013 50 0 in-vitro AEAARN Fc1cccn2c(Cl)cnc12 89202268 169089862 /nfs/dbraw/zinc/08/98/62/169089862.db2.gz MYRNZBNAZNEXTA-UHFFFAOYSA-N 0 0 170.574 2.127 50 0 AEAARN Fc1cnc(Cl)nc1C1CC1 85789039 169089867 /nfs/dbraw/zinc/08/98/67/169089867.db2.gz UZJYZAYUNDJTTM-UHFFFAOYSA-N 0 0 172.590 2.147 50 0 AEAARN Fc1cncc(F)c1-c1cccnc1 47212776 169089933 /nfs/dbraw/zinc/08/99/33/169089933.db2.gz FOTHFQWKGYOVTP-UHFFFAOYSA-N 0 0 192.168 2.422 50 0 AEAARN Fc1nc(F)c(Cl)c(F)c1F 2539380 169090071 /nfs/dbraw/zinc/09/00/71/169090071.db2.gz UXUZMYHSICIOQT-UHFFFAOYSA-N 0 0 185.507 2.291 50 0 in-vitro AEAARN Fc1nc(F)c(F)c(Cl)c1F 16159839 169090123 /nfs/dbraw/zinc/09/01/23/169090123.db2.gz LLHMNSNECXJBQY-UHFFFAOYSA-N 0 0 185.507 2.291 50 0 in-vitro AEAARN Fc1nccc(Br)c1F 67802778 169090128 /nfs/dbraw/zinc/09/01/28/169090128.db2.gz FDDSLPSJQMGNQB-UHFFFAOYSA-N 0 0 193.978 2.122 50 0 AEAARN Fc1nccc(C(F)(F)F)c1F 66323384 169090254 /nfs/dbraw/zinc/09/02/54/169090254.db2.gz ZOMVJIOHXSXCIP-UHFFFAOYSA-N 0 0 183.079 2.379 50 0 in-vitro AEAARN Fc1nccc(C(F)F)c1F 75759734 169090262 /nfs/dbraw/zinc/09/02/62/169090262.db2.gz BEKMBPQQOARBLZ-UHFFFAOYSA-N 0 0 165.089 2.297 50 0 AEAARN Fc1nccc(Cl)c1F 14982368 169090359 /nfs/dbraw/zinc/09/03/59/169090359.db2.gz RFFJEZRNZLNVBG-UHFFFAOYSA-N 0 0 149.527 2.013 50 0 AEAARN Fc1ncccc1C1CC1 90411350 169090373 /nfs/dbraw/zinc/09/03/73/169090373.db2.gz VVFSMQRQXSDRMJ-UHFFFAOYSA-N 0 0 137.157 2.098 50 0 in-vitro AEAARN Fc1ncccc1C(F)F 77012083 169090432 /nfs/dbraw/zinc/09/04/32/169090432.db2.gz XBXUTUWTZFRNNR-UHFFFAOYSA-N 0 0 147.099 2.158 50 0 in-vitro AEAARN Fc1nc2ccccc2s1 152323 169090486 /nfs/dbraw/zinc/09/04/86/169090486.db2.gz QVWCHVAUHZEAAT-UHFFFAOYSA-N 0 0 153.181 2.435 50 0 in-vitro AEAARN Fc1ncccc1C(F)(F)F 2540646 169090512 /nfs/dbraw/zinc/09/05/12/169090512.db2.gz UTAQOVYPSZIDTK-UHFFFAOYSA-N 0 0 165.089 2.240 50 0 AEAARN Fc1nc(F)c(Cl)c(Cl)n1 39374888 169090513 /nfs/dbraw/zinc/09/05/13/169090513.db2.gz BAIJUHNFHQYGHR-UHFFFAOYSA-N 0 0 184.960 2.062 50 0 in-vitro AEAARN Cc1nc(-c2ccccc2)oc1CO 14988994 168930437 /nfs/dbraw/zinc/93/04/37/168930437.db2.gz AYYRFLIHPSSQMI-UHFFFAOYSA-N 0 0 189.214 2.142 50 0 in-vitro AEAARN Cc1nc(-c2ccc(F)cc2)no1 65337194 168930603 /nfs/dbraw/zinc/93/06/03/168930603.db2.gz VXNKMOCSLKMDHE-UHFFFAOYSA-N 0 0 178.166 2.184 50 0 in-vitro AEAARN Cc1nc(-c2ccccc2)no1 107742 168931120 /nfs/dbraw/zinc/93/11/20/168931120.db2.gz VRRLZUXQTZOCKJ-UHFFFAOYSA-N 0 0 160.176 2.045 50 0 AEAARN N#CNC12CC3CC(CC(C3)C1)C2 2379538 169105067 /nfs/dbraw/zinc/10/50/67/169105067.db2.gz UQYYBDRECPZRSP-UHFFFAOYSA-N 0 0 176.263 2.026 50 0 in-vitro AEAARN N#CNc1cccc(Cl)c1 34604203 169106979 /nfs/dbraw/zinc/10/69/79/169106979.db2.gz DCMFSSNEAKEHAM-UHFFFAOYSA-N 0 0 152.584 2.233 50 0 AEAARN N#CNc1ccccc1Cl 37624967 169107127 /nfs/dbraw/zinc/10/71/27/169107127.db2.gz PWZKESLISFPGHR-UHFFFAOYSA-N 0 0 152.584 2.233 50 0 in-vitro AEAARN N#CNc1nccc(-c2ccccc2)n1 66324820 169107135 /nfs/dbraw/zinc/10/71/35/169107135.db2.gz YKWJEAXKOHSNFE-UHFFFAOYSA-N 0 0 196.213 2.037 50 0 AEAARN N/C=C1/c2ccccc2-c2ncccc21 12657004 169134450 /nfs/dbraw/zinc/13/44/50/169134450.db2.gz CZSMUSAFIHUGGX-WQLSENKSSA-N 0 0 194.237 2.410 50 0 biogenic AEAARN NC(=S)Nc1ccc(F)cc1F 13657238 169143344 /nfs/dbraw/zinc/14/33/44/169143344.db2.gz DZZSKQFBAGZNSH-UHFFFAOYSA-N 0 0 188.202 2.241 50 0 in-vitro AEAARN N=c1ccccn1Cc1ccccc1 100054325 169144355 /nfs/dbraw/zinc/14/43/55/169144355.db2.gz DBQGYLFXAFJYBW-UHFFFAOYSA-N 0 0 184.242 2.016 50 0 in-vitro AEAARN Nc1sc(=S)nc2ccccc12 100456374 169144846 /nfs/dbraw/zinc/14/48/46/169144846.db2.gz FSEZVWZOQJCZLY-UHFFFAOYSA-N 0 0 194.284 2.064 50 0 AEAARN N=C1NC(=N)c2cc3ccccc3cc21 2522737 169144886 /nfs/dbraw/zinc/14/48/86/169144886.db2.gz JAWNWEKHDFBPSG-UHFFFAOYSA-N 0 0 195.225 2.094 50 0 in-vitro AEAARN N=Cc1cc(Cl)ccc1O 4550397 169145356 /nfs/dbraw/zinc/14/53/56/169145356.db2.gz QPSBONMVNZJUMM-UHFFFAOYSA-N 0 0 155.584 2.043 50 0 AEAARN N=c1sccn1Cc1ccccc1 100229407 169146098 /nfs/dbraw/zinc/14/60/98/169146098.db2.gz BDJQILRZGBSSPH-UHFFFAOYSA-N 0 0 190.271 2.077 50 0 in-vitro AEAARN NC(=O)CCCCc1ccc(F)cc1 88263862 169147621 /nfs/dbraw/zinc/14/76/21/169147621.db2.gz ROBGHCKWMDMNJD-UHFFFAOYSA-N 0 0 195.237 2.024 50 0 in-vitro AEAARN NC(=O)CCCC1CCCCC1 2518838 169147661 /nfs/dbraw/zinc/14/76/61/169147661.db2.gz HZGJWEZZXLGUAU-UHFFFAOYSA-N 0 0 169.268 2.222 50 0 AEAARN NC(=O)CC12CC3CC(CC(C3)C1)C2 85533 169147665 /nfs/dbraw/zinc/14/76/65/169147665.db2.gz BWHDTKLVHSIHSQ-UHFFFAOYSA-N 0 0 193.290 2.078 50 0 AEAARN NC(=O)CCCc1ccccc1Cl 35940141 169148769 /nfs/dbraw/zinc/14/87/69/169148769.db2.gz FVIFJJIZGIRWKV-UHFFFAOYSA-N 0 0 197.665 2.148 50 0 AEAARN NC(=O)CCc1cccc2ccccc12 67338872 169149198 /nfs/dbraw/zinc/14/91/98/169149198.db2.gz KYHMEWQGAKQCIM-UHFFFAOYSA-N 0 0 199.253 2.258 50 0 AEAARN NC(=O)Nc1cccc2ccccc12 386727 169159096 /nfs/dbraw/zinc/15/90/96/169159096.db2.gz FVSUYFWWFUVGRG-UHFFFAOYSA-N 0 0 186.214 2.330 50 0 in-vitro AEAARN NC(=O)Nc1ccc2c(c1)CCCC2 4769731 169159405 /nfs/dbraw/zinc/15/94/05/169159405.db2.gz ZPJRCLDIVWNAMW-UHFFFAOYSA-N 0 0 190.246 2.056 50 0 AEAARN NC(=O)c1c(Cl)cccc1Cl 156529 169163827 /nfs/dbraw/zinc/16/38/27/169163827.db2.gz JHSPCUHPSIUQRB-UHFFFAOYSA-N 0 0 190.029 2.092 50 0 in-vitro AEAARN NC(=S)c1ccc(F)c(Cl)c1 152709 169166048 /nfs/dbraw/zinc/16/60/48/169166048.db2.gz RSGPCKCTKDCMRR-UHFFFAOYSA-N 0 0 189.642 2.113 50 0 AEAARN NC(=S)c1ccc(F)cc1Cl 44960000 169166124 /nfs/dbraw/zinc/16/61/24/169166124.db2.gz VEHMYIBLXVOBAT-UHFFFAOYSA-N 0 0 189.642 2.113 50 0 AEAARN NC(=S)c1ccc(Cl)s1 34462314 169166207 /nfs/dbraw/zinc/16/62/07/169166207.db2.gz MLOPLHLFVKWWEM-UHFFFAOYSA-N 0 0 177.681 2.036 50 0 in-vitro AEAARN NC(=S)c1c(F)cccc1Cl 5592426 169166219 /nfs/dbraw/zinc/16/62/19/169166219.db2.gz NASRTWJCHNSTFD-UHFFFAOYSA-N 0 0 189.642 2.113 50 0 in-vitro AEAARN NC(=S)c1cc2ccccc2o1 36893205 169166534 /nfs/dbraw/zinc/16/65/34/169166534.db2.gz BVCJCOHTRYHTIG-UHFFFAOYSA-N 0 0 177.228 2.067 50 0 in-vitro AEAARN NC(=S)Nc1ccc2occc2c1 1392540 169166835 /nfs/dbraw/zinc/16/68/35/169166835.db2.gz VLBNEFUENGQVKN-UHFFFAOYSA-N 0 0 192.243 2.088 50 0 AEAARN NC(=S)c1ccc(Cl)cc1F 62785093 169166844 /nfs/dbraw/zinc/16/68/44/169166844.db2.gz NEPXTWOYNKUFOB-UHFFFAOYSA-N 0 0 189.642 2.113 50 0 AEAARN NC(=S)c1cc(Cl)ccc1F 52859408 169166952 /nfs/dbraw/zinc/16/69/52/169166952.db2.gz FCUGDACQZPGSGI-UHFFFAOYSA-N 0 0 189.642 2.113 50 0 AEAARN NC1(C(F)(F)F)CCCCC1 34382150 169168970 /nfs/dbraw/zinc/16/89/70/169168970.db2.gz XIORJTOKGGMCRD-UHFFFAOYSA-N 0 0 167.174 2.210 50 0 in-vitro AEAARN NCC(=O)c1cc2ccccc2s1 34371795 169176569 /nfs/dbraw/zinc/17/65/69/169176569.db2.gz TZWANNUPQVSBLG-UHFFFAOYSA-N 0 0 191.255 2.043 50 0 in-vitro AEAARN [NH3+]CCCCCCCCCC(=O)[O-] 2562490 169180908 /nfs/dbraw/zinc/18/09/08/169180908.db2.gz XAUQWYHSQICPAZ-UHFFFAOYSA-N 0 0 187.283 2.151 50 0 in-vitro AEAARN [NH3+]Cc1cc(Cl)c([O-])c(Cl)c1 12394237 169219008 /nfs/dbraw/zinc/21/90/08/169219008.db2.gz YNFMNTQVKRYSAD-UHFFFAOYSA-N 0 0 192.045 2.158 50 0 AEAARN NNCc1ccc(-c2ccccc2)cc1 19167799 169236555 /nfs/dbraw/zinc/23/65/55/169236555.db2.gz GCDLQAOATMBBDF-UHFFFAOYSA-N 0 0 198.269 2.317 50 0 AEAARN NNC(c1ccccc1)c1ccccc1 19280517 169236733 /nfs/dbraw/zinc/23/67/33/169236733.db2.gz 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/nfs/dbraw/zinc/23/80/15/169238015.db2.gz VLSRTHHRMRUDKJ-UHFFFAOYSA-N 0 0 194.131 2.130 50 0 AEAARN NNc1ccc(-c2ccccc2)nc1 34545916 169238046 /nfs/dbraw/zinc/23/80/46/169238046.db2.gz ARFXGMVPEUZOHR-UHFFFAOYSA-N 0 0 185.230 2.034 50 0 AEAARN NNc1ccc(Cl)c(Cl)c1 85241 169238054 /nfs/dbraw/zinc/23/80/54/169238054.db2.gz YMJSQPNVQRHZDW-UHFFFAOYSA-N 0 0 177.034 2.279 50 0 in-vitro AEAARN NNc1ccc(Cl)cc1Cl 85236 169238117 /nfs/dbraw/zinc/23/81/17/169238117.db2.gz ZTPAUBJZUBGGEY-UHFFFAOYSA-N 0 0 177.034 2.279 50 0 in-vitro AEAARN NNc1cccc(Cl)c1Cl 85235 169238327 /nfs/dbraw/zinc/23/83/27/169238327.db2.gz HPIALSXRVQRGMK-UHFFFAOYSA-N 0 0 177.034 2.279 50 0 in-vitro AEAARN NN=c1[nH]c2c(Cl)cccc2s1 2455649 169238337 /nfs/dbraw/zinc/23/83/37/169238337.db2.gz VATAQQYXLCOZEX-UHFFFAOYSA-N 0 0 199.666 2.235 50 0 in-vitro AEAARN NN=c1[nH]c2ccc(Cl)cc2s1 165076 169238365 /nfs/dbraw/zinc/23/83/65/169238365.db2.gz JBAIRAQEQLLZMN-UHFFFAOYSA-N 0 0 199.666 2.235 50 0 in-vitro AEAARN NNc1ccc2c3c(cccc13)CC2 38804432 169238441 /nfs/dbraw/zinc/23/84/41/169238441.db2.gz UPFFYMNWQADORJ-UHFFFAOYSA-N 0 0 184.242 2.224 50 0 AEAARN NNc1cccc2ccccc12 1234999 169238519 /nfs/dbraw/zinc/23/85/19/169238519.db2.gz XBCIOBSQHJYVBQ-UHFFFAOYSA-N 0 0 158.204 2.125 50 0 in-vitro AEAARN NNc1ccnc2ccc(Cl)cc12 2583865 169238674 /nfs/dbraw/zinc/23/86/74/169238674.db2.gz ZFGQCTXYMNTVEA-UHFFFAOYSA-N 0 0 193.637 2.174 50 0 in-vitro AEAARN NNc1ccnc2cc(Cl)ccc12 119621 169238690 /nfs/dbraw/zinc/23/86/90/169238690.db2.gz TWJRTPKEHPDDPG-UHFFFAOYSA-N 0 0 193.637 2.174 50 0 in-vitro AEAARN NNc1ccc2ccccc2c1 1686997 169239007 /nfs/dbraw/zinc/23/90/07/169239007.db2.gz VNICRWVQYFRWDK-UHFFFAOYSA-N 0 0 158.204 2.125 50 0 in-vitro AEAARN NN=c1[nH]c(-c2cccs2)cs1 4293992 169239178 /nfs/dbraw/zinc/23/91/78/169239178.db2.gz QYFFQQHJTLJVGU-UHFFFAOYSA-N 0 0 197.288 2.157 50 0 AEAARN NN=c1[nH]c2cc(Cl)ccc2s1 20286059 169239202 /nfs/dbraw/zinc/23/92/02/169239202.db2.gz MJAOIHNAUFRSRU-UHFFFAOYSA-N 0 0 199.666 2.235 50 0 in-vitro AEAARN NOCc1ccccc1C(F)(F)F 167858 169239415 /nfs/dbraw/zinc/23/94/15/169239415.db2.gz XFYYOFGQOQXXTP-UHFFFAOYSA-N 0 0 191.152 2.096 50 0 AEAARN NOCc1cccc(C(F)(F)F)c1 167563 169239471 /nfs/dbraw/zinc/23/94/71/169239471.db2.gz NXIOZALQLKJKPW-UHFFFAOYSA-N 0 0 191.152 2.096 50 0 AEAARN NOCc1ccc(Cl)c(Cl)c1 169385 169239500 /nfs/dbraw/zinc/23/95/00/169239500.db2.gz OVMBDDNTFJQHST-UHFFFAOYSA-N 0 0 192.045 2.384 50 0 AEAARN NOCc1ccc(Cl)cc1Cl 3884000 169239548 /nfs/dbraw/zinc/23/95/48/169239548.db2.gz RWUMUUIIAOFEFC-UHFFFAOYSA-N 0 0 192.045 2.384 50 0 in-vitro AEAARN NOCc1cc(Cl)ccc1Cl 167854 169239588 /nfs/dbraw/zinc/23/95/88/169239588.db2.gz FYFFQSVGQFTCMP-UHFFFAOYSA-N 0 0 192.045 2.384 50 0 AEAARN NOCc1ccc(C(F)(F)F)cc1 170205 169239663 /nfs/dbraw/zinc/23/96/63/169239663.db2.gz OSGYPUBYTWDYMZ-UHFFFAOYSA-N 0 0 191.152 2.096 50 0 in-vitro AEAARN NOCc1c(Cl)cccc1Cl 5567423 169239713 /nfs/dbraw/zinc/23/97/13/169239713.db2.gz ZCQWMIURVOBXSW-UHFFFAOYSA-N 0 0 192.045 2.384 50 0 AEAARN NOCc1cc(Cl)cc(Cl)c1 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/nfs/dbraw/zinc/26/31/38/169263138.db2.gz AODCHWTZHXHHJG-ZCFIWIBFSA-N 0 0 167.174 2.066 50 0 in-vitro AEAARN N[C@H](C1CCCCC1)C(F)(F)F 66354486 169263150 /nfs/dbraw/zinc/26/31/50/169263150.db2.gz HTJYTQSIEXSPGU-SSDOTTSWSA-N 0 0 181.201 2.456 50 0 in-vitro AEAARN N[C@H](Cc1ccccc1)C(F)(F)F 25557952 169268343 /nfs/dbraw/zinc/26/83/43/169268343.db2.gz ISYDGOJLGJTVQL-MRVPVSSYSA-N 0 0 189.180 2.119 50 0 in-vitro AEAARN N[C@H](c1ccccc1)c1nccs1 57217608 169269389 /nfs/dbraw/zinc/26/93/89/169269389.db2.gz RNIPFQCVVHTZST-SECBINFHSA-N 0 0 190.271 2.191 50 0 AEAARN N[C@H](c1cccc(F)c1)C(F)(F)F 30714961 169269399 /nfs/dbraw/zinc/26/93/99/169269399.db2.gz AQLUZXCGYNIEGH-SSDOTTSWSA-N 0 0 193.143 2.388 50 0 in-vitro AEAARN N[C@H](c1ccc(F)cc1)C(F)(F)F 19438359 169269688 /nfs/dbraw/zinc/26/96/88/169269688.db2.gz FRDAKAYQSQLWRW-SSDOTTSWSA-N 0 0 193.143 2.388 50 0 in-vitro AEAARN N[C@H](c1cc(F)ccc1F)C(F)F 20475346 169270036 /nfs/dbraw/zinc/27/00/36/169270036.db2.gz KEZCRGUNLBJCLU-SSDOTTSWSA-N 0 0 193.143 2.230 50 0 in-vitro AEAARN N[C@H](c1ccccc1)C(F)(F)F 19472249 169270180 /nfs/dbraw/zinc/27/01/80/169270180.db2.gz DZCAUMADOBDJJH-SSDOTTSWSA-N 0 0 175.153 2.249 50 0 in-vitro AEAARN Nc1c(Cl)c(F)nc(F)c1Cl 1840989 169282338 /nfs/dbraw/zinc/28/23/38/169282338.db2.gz BEGINUFBBRTGBH-UHFFFAOYSA-N 0 0 198.987 2.249 50 0 AEAARN Nc1c(O)ccc2ccccc12 119429 169282356 /nfs/dbraw/zinc/28/23/56/169282356.db2.gz FHMMQQXRSYSWCM-UHFFFAOYSA-N 0 0 159.188 2.128 50 0 in-vitro AEAARN Nc1c(Cl)cc(C=O)cc1Cl 34307429 169282411 /nfs/dbraw/zinc/28/24/11/169282411.db2.gz LDCXVGKWQBEJRH-UHFFFAOYSA-N 0 0 190.029 2.388 50 0 in-vitro AEAARN Nc1c(Cl)cc(Cl)cc1C=O 37594049 169282460 /nfs/dbraw/zinc/28/24/60/169282460.db2.gz GTAKYWVLPLTYSK-UHFFFAOYSA-N 0 0 190.029 2.388 50 0 in-vitro AEAARN Nc1c(Cl)ccc(F)c1F 91252175 169282485 /nfs/dbraw/zinc/28/24/85/169282485.db2.gz WBLYPLRDZHWMPV-UHFFFAOYSA-N 0 0 163.554 2.200 50 0 AEAARN Nc1c(Cl)ccc2ccncc12 39119726 169282524 /nfs/dbraw/zinc/28/25/24/169282524.db2.gz 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Nc1c(F)cccc1N1CCCC1 37418985 169283431 /nfs/dbraw/zinc/28/34/31/169283431.db2.gz KVQQZPSWPXPGFE-UHFFFAOYSA-N 0 0 180.226 2.008 50 0 in-vitro AEAARN Nc1c(Cl)cccc1-c1cn[nH]c1 228984522 169283434 /nfs/dbraw/zinc/28/34/34/169283434.db2.gz DKXUIYDEKSOUDC-UHFFFAOYSA-N 0 0 193.637 2.312 50 0 AEAARN Nc1c(F)cc(F)c(Cl)c1F 95347906 169283498 /nfs/dbraw/zinc/28/34/98/169283498.db2.gz IZVNZHYBSJJGAI-UHFFFAOYSA-N 0 0 181.544 2.340 50 0 in-vitro AEAARN Nc1cc(-c2cc(F)cc(F)c2)no1 20078649 169283550 /nfs/dbraw/zinc/28/35/50/169283550.db2.gz VBRREZOBLFZTBE-UHFFFAOYSA-N 0 0 196.156 2.202 50 0 in-vitro AEAARN Nc1cc(-c2cccc(F)c2)on1 84444859 169283603 /nfs/dbraw/zinc/28/36/03/169283603.db2.gz QKJLOFXXXNEIFI-UHFFFAOYSA-N 0 0 178.166 2.063 50 0 in-vitro AEAARN Nc1cc(-c2ccc(F)cc2F)on1 71790322 169283625 /nfs/dbraw/zinc/28/36/25/169283625.db2.gz YKCITEAQIFSHDF-UHFFFAOYSA-N 0 0 196.156 2.202 50 0 in-vitro AEAARN Nc1c[nH]nc1-c1ccc(Cl)cc1 14007897 169283664 /nfs/dbraw/zinc/28/36/64/169283664.db2.gz 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34939706 169285127 /nfs/dbraw/zinc/28/51/27/169285127.db2.gz NZGZLQLPYDXMJG-UHFFFAOYSA-N 0 0 188.230 2.042 50 0 in-vitro AEAARN Nc1cc(Cl)c(O)cc1Cl 22114241 169285174 /nfs/dbraw/zinc/28/51/74/169285174.db2.gz RVLKXVCJBJCTCE-UHFFFAOYSA-N 0 0 178.018 2.281 50 0 in-vitro AEAARN Nc1cc(C2CC2)nn1-c1ccccc1 2539750 169285329 /nfs/dbraw/zinc/28/53/29/169285329.db2.gz MLOGPNMYHQADBA-UHFFFAOYSA-N 0 0 199.257 2.332 50 0 in-vitro AEAARN Nc1cc(CC2CCCCC2)[nH]n1 34939703 169285352 /nfs/dbraw/zinc/28/53/52/169285352.db2.gz XNVIUFYBFOAEOH-UHFFFAOYSA-N 0 0 179.267 2.115 50 0 AEAARN Nc1cc(Cl)c(N)cc1Cl 388515 169285361 /nfs/dbraw/zinc/28/53/61/169285361.db2.gz QAYVHDDEMLNVMO-UHFFFAOYSA-N 0 0 177.034 2.158 50 0 in-vitro AEAARN Nc1cc(C2CC3(CCC3)C2)[nH]n1 238639098 169285373 /nfs/dbraw/zinc/28/53/73/169285373.db2.gz TWAAXCLILWMBPI-UHFFFAOYSA-N 0 0 177.251 2.040 50 0 AEAARN Nc1cc(Cl)c(Cl)cc1N 153086 169285377 /nfs/dbraw/zinc/28/53/77/169285377.db2.gz IWFHBRFJOHTIPU-UHFFFAOYSA-N 0 0 177.034 2.158 50 0 in-vitro 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/nfs/dbraw/zinc/28/66/34/169286634.db2.gz WHFKEBBQPCDRND-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 in-vitro AEAARN Nc1cc(Cl)c2ncccc2c1 82049616 169286643 /nfs/dbraw/zinc/28/66/43/169286643.db2.gz RCACJWHTFMNNFC-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 in-vitro AEAARN Nc1cc(F)c(F)cc1Cl 38530032 169286647 /nfs/dbraw/zinc/28/66/47/169286647.db2.gz ZNDPHOPPLHZBMV-UHFFFAOYSA-N 0 0 163.554 2.200 50 0 in-vitro AEAARN Nc1cc(Cl)c2cc[nH]c2c1 14983733 169286665 /nfs/dbraw/zinc/28/66/65/169286665.db2.gz GOASCBLEUIJTBB-UHFFFAOYSA-N 0 0 166.611 2.404 50 0 in-vitro AEAARN Nc1cc(F)c(OC2CCC2)c(F)c1 50519007 169286673 /nfs/dbraw/zinc/28/66/73/169286673.db2.gz DCWFFDXIFUAFQJ-UHFFFAOYSA-N 0 0 199.200 2.478 50 0 AEAARN Nc1cc(OCC(F)F)ccc1F 169800733 169287044 /nfs/dbraw/zinc/28/70/44/169287044.db2.gz WALGAMOMKIVRII-UHFFFAOYSA-N 0 0 191.152 2.052 50 0 AEAARN Nc1cc(OC(F)(F)F)ccc1F 34295777 169287132 /nfs/dbraw/zinc/28/71/32/169287132.db2.gz HQUWXEXDIIWBBY-UHFFFAOYSA-N 0 0 195.115 2.307 50 0 AEAARN Nc1cc(O)c2ccccc2c1 39119044 169287325 /nfs/dbraw/zinc/28/73/25/169287325.db2.gz QMIJLOSXZVDDAT-UHFFFAOYSA-N 0 0 159.188 2.128 50 0 in-vitro AEAARN Nc1cc(N)c(Cl)cc1Cl 3163065 169287687 /nfs/dbraw/zinc/28/76/87/169287687.db2.gz SSXPQLXWKPOYLJ-UHFFFAOYSA-N 0 0 177.034 2.158 50 0 in-vitro AEAARN Nc1cc(O)c(Cl)cc1Cl 169493 169288079 /nfs/dbraw/zinc/28/80/79/169288079.db2.gz QPHMVRPABQUYGN-UHFFFAOYSA-N 0 0 178.018 2.281 50 0 in-vitro AEAARN Nc1cc2ccccc2cc1C=O 2525452 169288583 /nfs/dbraw/zinc/28/85/83/169288583.db2.gz JOYPPFDDTPSWCV-UHFFFAOYSA-N 0 0 171.199 2.235 50 0 AEAARN Nc1cc2ccccc2s1 39242015 169288668 /nfs/dbraw/zinc/28/86/68/169288668.db2.gz VJYJBBMMLIDJEF-UHFFFAOYSA-N 0 0 149.218 2.484 50 0 in-vitro AEAARN Nc1cc2ccccc2nc1Cl 72207005 169288682 /nfs/dbraw/zinc/28/86/82/169288682.db2.gz RSYIQSMKUOEULA-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 in-vitro AEAARN Nc1cc2ccccc2cc1O 154764 169288694 /nfs/dbraw/zinc/28/86/94/169288694.db2.gz ZHVPTERSBUMMHK-UHFFFAOYSA-N 0 0 159.188 2.128 50 0 in-vitro AEAARN Nc1cc2cccccc-2c1 33797214 169288709 /nfs/dbraw/zinc/28/87/09/169288709.db2.gz URSBMMUQJIMLKA-UHFFFAOYSA-N 0 0 143.189 2.374 50 0 AEAARN Nc1cc2c(cc1Cl)OCCCO2 8037141 169288747 /nfs/dbraw/zinc/28/87/47/169288747.db2.gz XUCSCYDXCNOSIK-UHFFFAOYSA-N 0 0 199.637 2.084 50 0 in-vitro AEAARN Nc1cc2c(s1)CCCC2 4235090 169288752 /nfs/dbraw/zinc/28/87/52/169288752.db2.gz FTGVDKSMUBJBME-UHFFFAOYSA-N 0 0 153.250 2.209 50 0 AEAARN Nc1cc2c(Cl)cccc2cn1 91692370 169288759 /nfs/dbraw/zinc/28/87/59/169288759.db2.gz ZWCXWZQONZVZJF-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 AEAARN Nc1cc2[nH]ccc2cc1Cl 74336972 169288948 /nfs/dbraw/zinc/28/89/48/169288948.db2.gz FWJATZRBJBLXRJ-UHFFFAOYSA-N 0 0 166.611 2.404 50 0 in-vitro AEAARN Nc1cc2ccccc2cc1N 134238 169289214 /nfs/dbraw/zinc/28/92/14/169289214.db2.gz XTBLDMQMUSHDEN-UHFFFAOYSA-N 0 0 158.204 2.004 50 0 AEAARN Nc1cc2c(cc1N)-c1ccccc1C2 1687570 169289292 /nfs/dbraw/zinc/28/92/92/169289292.db2.gz QSXMQNGXARGLSU-UHFFFAOYSA-N 0 0 196.253 2.422 50 0 AEAARN Nc1cc2ocnc2cc1Cl 26893262 169289339 /nfs/dbraw/zinc/28/93/39/169289339.db2.gz NZEGGJATCKIJIN-UHFFFAOYSA-N 0 0 168.583 2.063 50 0 in-vitro AEAARN Nc1cc2c(cc1Cl)CCC2=O 95347560 169289476 /nfs/dbraw/zinc/28/94/76/169289476.db2.gz PHFHXNRLFZLFOO-UHFFFAOYSA-N 0 0 181.622 2.051 50 0 in-vitro AEAARN Nc1ccc(-c2ccc(O)cc2)cn1 44121202 169289568 /nfs/dbraw/zinc/28/95/68/169289568.db2.gz MSOVIOVREUSBPC-UHFFFAOYSA-N 0 0 186.214 2.036 50 0 AEAARN Nc1ccc(-c2cccc(F)c2)cn1 16946486 169289625 /nfs/dbraw/zinc/28/96/25/169289625.db2.gz FNNYVLPUTIYSSV-UHFFFAOYSA-N 0 0 188.205 2.470 50 0 in-vitro AEAARN Nc1ccc(-c2ccc(N)cc2N)cc1 8701977 169289651 /nfs/dbraw/zinc/28/96/51/169289651.db2.gz GMJHZZCVWDJKFB-UHFFFAOYSA-N 0 0 199.257 2.100 50 0 AEAARN Nc1ccc(-c2ccc[nH]2)cc1 82143531 169289740 /nfs/dbraw/zinc/28/97/40/169289740.db2.gz TUUPLQXULVWLHN-UHFFFAOYSA-N 0 0 158.204 2.264 50 0 in-vitro AEAARN Nc1ccc(C(=O)C(F)(F)F)cc1 2547874 169289750 /nfs/dbraw/zinc/28/97/50/169289750.db2.gz GHGLSQSKVJUUNZ-UHFFFAOYSA-N 0 0 189.136 2.014 50 0 in-vitro AEAARN Nc1ccc(-c2cccnc2)cc1 1437368 169289775 /nfs/dbraw/zinc/28/97/75/169289775.db2.gz DKFDPLVNPGJNDE-UHFFFAOYSA-N 0 0 170.215 2.331 50 0 in-vitro AEAARN Nc1ccc(-c2cccnc2)s1 13607168 169289777 /nfs/dbraw/zinc/28/97/77/169289777.db2.gz NQVNWLWVULSZAV-UHFFFAOYSA-N 0 0 176.244 2.392 50 0 in-vitro AEAARN Nc1ccc(-c2ccc(C=O)o2)cc1 95494836 169289846 /nfs/dbraw/zinc/28/98/46/169289846.db2.gz SPYNZPSJGDIPKJ-UHFFFAOYSA-N 0 0 187.198 2.341 50 0 AEAARN Nc1ccc(Br)s1 100156290 169289918 /nfs/dbraw/zinc/28/99/18/169289918.db2.gz LVZXKIHSMKEBRO-UHFFFAOYSA-N 0 0 178.054 2.093 50 0 AEAARN Nc1ccc(-n2cccn2)c(Cl)c1 12395371 169289927 /nfs/dbraw/zinc/28/99/27/169289927.db2.gz XXJNXGKJWVBKPG-UHFFFAOYSA-N 0 0 193.637 2.108 50 0 AEAARN Nc1ccc(Br)c(F)c1 338968 169289948 /nfs/dbraw/zinc/28/99/48/169289948.db2.gz YTMVYYAKOPIJCZ-UHFFFAOYSA-N 0 0 190.015 2.170 50 0 in-vitro AEAARN Nc1ccc(Br)cc1F 152960 169289950 /nfs/dbraw/zinc/28/99/50/169289950.db2.gz GZRMNMGWNKSANY-UHFFFAOYSA-N 0 0 190.015 2.170 50 0 in-vitro AEAARN Nc1ccc(-c2cccc(F)c2)nc1 41204079 169289973 /nfs/dbraw/zinc/28/99/73/169289973.db2.gz IMIGZVVRMOBRNL-UHFFFAOYSA-N 0 0 188.205 2.470 50 0 AEAARN Nc1ccc(-c2ccccn2)cc1 1437362 169290128 /nfs/dbraw/zinc/29/01/28/169290128.db2.gz BXYRAPNURYRQSP-UHFFFAOYSA-N 0 0 170.215 2.331 50 0 in-vitro AEAARN Nc1ccc(-c2cnc3n2CCC3)cc1 40539092 169290166 /nfs/dbraw/zinc/29/01/66/169290166.db2.gz RRMMCGMXQHDGEE-UHFFFAOYSA-N 0 0 199.257 2.079 50 0 AEAARN Nc1ccc(-c2ccncc2)cc1 1433318 169290245 /nfs/dbraw/zinc/29/02/45/169290245.db2.gz GKVYVZSNXXTOMQ-UHFFFAOYSA-N 0 0 170.215 2.331 50 0 in-vitro AEAARN Nc1ccc(-c2ccccc2)cn1 19735126 169290270 /nfs/dbraw/zinc/29/02/70/169290270.db2.gz OAPVIBHQRYFYSE-UHFFFAOYSA-N 0 0 170.215 2.331 50 0 endogenous,in-man AEAARN Nc1ccc(-c2ccc(CO)o2)cc1 188736 169290278 /nfs/dbraw/zinc/29/02/78/169290278.db2.gz PGRYIWSQXZECGD-UHFFFAOYSA-N 0 0 189.214 2.021 50 0 biogenic,in-vitro AEAARN Nc1ccc(-c2ncccc2O)cc1 251354 169290281 /nfs/dbraw/zinc/29/02/81/169290281.db2.gz PSCITZRLRGWIHI-UHFFFAOYSA-N 0 0 186.214 2.036 50 0 AEAARN Nc1ccc(-c2nccs2)cc1 3888599 169290282 /nfs/dbraw/zinc/29/02/82/169290282.db2.gz ZGOFHPZQYOXFCP-UHFFFAOYSA-N 0 0 176.244 2.392 50 0 in-vitro AEAARN Nc1ccc(-c2ccccc2F)nc1 41204075 169290291 /nfs/dbraw/zinc/29/02/91/169290291.db2.gz QWCTWWKRVPOZFI-UHFFFAOYSA-N 0 0 188.205 2.470 50 0 AEAARN Nc1ccc(C(=O)C2CCC2)cc1 70041788 169290292 /nfs/dbraw/zinc/29/02/92/169290292.db2.gz LXTHVGZRVLIZPN-UHFFFAOYSA-N 0 0 175.231 2.252 50 0 in-vitro AEAARN Nc1ccc(-n2ccnc2)c(Cl)c1 2538763 169290293 /nfs/dbraw/zinc/29/02/93/169290293.db2.gz QWZGGODEZYBJKU-UHFFFAOYSA-N 0 0 193.637 2.108 50 0 in-vitro AEAARN Nc1ccc(Br)cc1 13614 169290300 /nfs/dbraw/zinc/29/03/00/169290300.db2.gz WDFQBORIUYODSI-UHFFFAOYSA-N 0 0 172.025 2.031 50 0 in-vitro AEAARN Nc1ccc(-c2n[nH]c3c2CCC3)cc1 32628190 169290320 /nfs/dbraw/zinc/29/03/20/169290320.db2.gz PUZFAZMQNZCDCW-UHFFFAOYSA-N 0 0 199.257 2.148 50 0 AEAARN Nc1ccc(-c2ccncc2)c(F)c1 34061048 169290322 /nfs/dbraw/zinc/29/03/22/169290322.db2.gz DLXRITODSSOLON-UHFFFAOYSA-N 0 0 188.205 2.470 50 0 AEAARN Nc1ccc(-c2cn3c(n2)CCC3)cc1 12505788 169290509 /nfs/dbraw/zinc/29/05/09/169290509.db2.gz HXHKKYGWCHNBDN-UHFFFAOYSA-N 0 0 199.257 2.079 50 0 AEAARN Nc1ccc(-c2cc[nH]c2)cc1 74941881 169290554 /nfs/dbraw/zinc/29/05/54/169290554.db2.gz SSQSNPRAYLAVKG-UHFFFAOYSA-N 0 0 158.204 2.264 50 0 in-vitro AEAARN Nc1ccc(-c2ccc(F)cc2)cn1 16946489 169290573 /nfs/dbraw/zinc/29/05/73/169290573.db2.gz MQBSATGBKLUKNQ-UHFFFAOYSA-N 0 0 188.205 2.470 50 0 in-vitro AEAARN Nc1ccc(-c2ccc(F)cc2)nc1 41204083 169290628 /nfs/dbraw/zinc/29/06/28/169290628.db2.gz BDXIJRSPGKXTBB-UHFFFAOYSA-N 0 0 188.205 2.470 50 0 AEAARN Nc1ccc(-c2ccccc2)nc1 2599028 169290646 /nfs/dbraw/zinc/29/06/46/169290646.db2.gz FLIQYTXJLWGVBG-UHFFFAOYSA-N 0 0 170.215 2.331 50 0 AEAARN Nc1ccc(-c2cscn2)cc1 15635467 169290677 /nfs/dbraw/zinc/29/06/77/169290677.db2.gz SDJUCFDTGVONMR-UHFFFAOYSA-N 0 0 176.244 2.392 50 0 in-vitro AEAARN Nc1ccc(C2CC2)cc1 16947205 169290820 /nfs/dbraw/zinc/29/08/20/169290820.db2.gz UBXDNWVNEZBDBN-UHFFFAOYSA-N 0 0 133.194 2.146 50 0 in-vitro AEAARN Nc1ccc(C23CC(C2)C3)cc1 238642615 169290841 /nfs/dbraw/zinc/29/08/41/169290841.db2.gz MAJBIFTUQBMQKG-UHFFFAOYSA-N 0 0 159.232 2.320 50 0 AEAARN Nc1ccc(C2CC2)c(F)c1 84887930 169290892 /nfs/dbraw/zinc/29/08/92/169290892.db2.gz XGGDMIHKUNLGQE-UHFFFAOYSA-N 0 0 151.184 2.285 50 0 in-vitro AEAARN Nc1ccc(C(F)(F)F)cc1F 2382347 169290927 /nfs/dbraw/zinc/29/09/27/169290927.db2.gz ARHDUOQIXLGANT-UHFFFAOYSA-N 0 0 179.116 2.427 50 0 in-vitro AEAARN Nc1ccc(C2(CO)CCCC2)cc1 71478613 169290966 /nfs/dbraw/zinc/29/09/66/169290966.db2.gz ASNZAFADSUNWRO-UHFFFAOYSA-N 0 0 191.274 2.073 50 0 AEAARN Nc1ccc(C=O)c(C(F)(F)F)c1 2541318 169290976 /nfs/dbraw/zinc/29/09/76/169290976.db2.gz GAVVLGXVZCHXCC-UHFFFAOYSA-N 0 0 189.136 2.100 50 0 in-vitro AEAARN Nc1ccc(CCc2ccccc2)cn1 74237681 169291103 /nfs/dbraw/zinc/29/11/03/169291103.db2.gz KYHSWNKQZCPYIJ-UHFFFAOYSA-N 0 0 198.269 2.449 50 0 AEAARN Nc1ccc(C(F)(F)F)c(Cl)n1 39384950 169291194 /nfs/dbraw/zinc/29/11/94/169291194.db2.gz FXLKGHMCRNENON-UHFFFAOYSA-N 0 0 196.559 2.336 50 0 in-vitro AEAARN Nc1ccc(C(F)(F)F)c(F)c1 2556414 169291225 /nfs/dbraw/zinc/29/12/25/169291225.db2.gz CRRVZRDISHOQQL-UHFFFAOYSA-N 0 0 179.116 2.427 50 0 in-vitro AEAARN Nc1ccc(C(F)F)cc1 71791094 169291253 /nfs/dbraw/zinc/29/12/53/169291253.db2.gz FRVATKJLVXRQHU-UHFFFAOYSA-N 0 0 143.136 2.206 50 0 in-vitro AEAARN Nc1ccc(C(F)(F)F)nc1Cl 154429 169291288 /nfs/dbraw/zinc/29/12/88/169291288.db2.gz QAZZMFLLNSJCLW-UHFFFAOYSA-N 0 0 196.559 2.336 50 0 in-vitro AEAARN Nc1ccc(C2CC2)cc1F 16947424 169291524 /nfs/dbraw/zinc/29/15/24/169291524.db2.gz ORYUOTZNRAIMDX-UHFFFAOYSA-N 0 0 151.184 2.285 50 0 AEAARN Nc1ccc(C(F)(F)F)cc1 164442 169291853 /nfs/dbraw/zinc/29/18/53/169291853.db2.gz ODGIMMLDVSWADK-UHFFFAOYSA-N 0 0 161.126 2.288 50 0 in-vitro AEAARN Nc1ccc(C(=O)c2ccccc2)cc1 155146 169291901 /nfs/dbraw/zinc/29/19/01/169291901.db2.gz RBKHNGHPZZZJCI-UHFFFAOYSA-N 0 0 197.237 2.500 50 0 AEAARN Nc1ccc(C2CCOCC2)cc1 20417498 169291953 /nfs/dbraw/zinc/29/19/53/169291953.db2.gz ZPKIQSVHYPMNNO-UHFFFAOYSA-N 0 0 177.247 2.163 50 0 in-vitro AEAARN Nc1ccc(Cl)c2cnccc12 86492533 169292114 /nfs/dbraw/zinc/29/21/14/169292114.db2.gz KPTATDQIEWLVTK-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 in-vitro AEAARN Nc1ccc(Cl)c(F)c1 2572861 169292139 /nfs/dbraw/zinc/29/21/39/169292139.db2.gz ACMJJQYSPUPMPN-UHFFFAOYSA-N 0 0 145.564 2.061 50 0 AEAARN Nc1ccc(Cl)c(Cl)c1N 75567077 169292151 /nfs/dbraw/zinc/29/21/51/169292151.db2.gz PBVBFKPJZFNFNY-UHFFFAOYSA-N 0 0 177.034 2.158 50 0 AEAARN Nc1ccc(F)cc1Br 159787 169292171 /nfs/dbraw/zinc/29/21/71/169292171.db2.gz YLMFXCIATJJKQL-UHFFFAOYSA-N 0 0 190.015 2.170 50 0 in-vitro AEAARN Nc1ccc(F)cc1OCC(F)F 37755387 169292173 /nfs/dbraw/zinc/29/21/73/169292173.db2.gz CWNYIISZCFJWTP-UHFFFAOYSA-N 0 0 191.152 2.052 50 0 in-vitro AEAARN Nc1ccc(OC2CCC2)c(F)c1 50519024 169292214 /nfs/dbraw/zinc/29/22/14/169292214.db2.gz ZMWLFXGBUMIXQI-UHFFFAOYSA-N 0 0 181.210 2.339 50 0 in-vitro AEAARN Nc1ccc(NCc2ccccc2)nc1 19091159 169292243 /nfs/dbraw/zinc/29/22/43/169292243.db2.gz RXIMIBAZIQKSFF-UHFFFAOYSA-N 0 0 199.257 2.276 50 0 in-vitro AEAARN Nc1ccc(OC(F)(F)F)cc1F 34295770 169292281 /nfs/dbraw/zinc/29/22/81/169292281.db2.gz HDDJDTDRGKHRBG-UHFFFAOYSA-N 0 0 195.115 2.307 50 0 AEAARN Nc1ccc(OCC2CC2)cc1F 43472556 169292335 /nfs/dbraw/zinc/29/23/35/169292335.db2.gz ZKOYGWSMOSPUIO-UHFFFAOYSA-N 0 0 181.210 2.197 50 0 in-vitro AEAARN Nc1ccc(OC2CCCCC2)nc1 19754119 169292338 /nfs/dbraw/zinc/29/23/38/169292338.db2.gz XIABZTVVPNRPAT-UHFFFAOYSA-N 0 0 192.262 2.375 50 0 AEAARN Nc1ccc(N2CCCCCC2)cn1 19868123 169292416 /nfs/dbraw/zinc/29/24/16/169292416.db2.gz UFNLNXHNCSPGRT-UHFFFAOYSA-N 0 0 191.278 2.044 50 0 AEAARN Nc1ccc(O)c(Cl)c1Cl 44831185 169292471 /nfs/dbraw/zinc/29/24/71/169292471.db2.gz OQHWFUQNSLMSBG-UHFFFAOYSA-N 0 0 178.018 2.281 50 0 AEAARN Nc1ccc(OC(F)F)cc1F 43472264 169292546 /nfs/dbraw/zinc/29/25/46/169292546.db2.gz SHPNHKYZRBEKGY-UHFFFAOYSA-N 0 0 177.125 2.009 50 0 in-vitro AEAARN Nc1ccc(N2CCCCCC2)nc1 11757350 169292573 /nfs/dbraw/zinc/29/25/73/169292573.db2.gz OZECTFWTIKJUJU-UHFFFAOYSA-N 0 0 191.278 2.044 50 0 in-vitro AEAARN Nc1ccc(OC(F)(F)F)c(F)c1 36533703 169292593 /nfs/dbraw/zinc/29/25/93/169292593.db2.gz NDCPAIUBKAIJTK-UHFFFAOYSA-N 0 0 195.115 2.307 50 0 AEAARN Nc1ccc(O)c2ccccc12 119431 169292638 /nfs/dbraw/zinc/29/26/38/169292638.db2.gz ABJQKDJOYSQVFX-UHFFFAOYSA-N 0 0 159.188 2.128 50 0 in-vivo AEAARN Nc1ccc(NC2CC2)c2ncccc12 35341843 169292698 /nfs/dbraw/zinc/29/26/98/169292698.db2.gz HWDYMOWGUBQREJ-UHFFFAOYSA-N 0 0 199.257 2.391 50 0 AEAARN Nc1ccc(NC2CCCC2)nc1 36047783 169292705 /nfs/dbraw/zinc/29/27/05/169292705.db2.gz JHLKMVHFZJPVIA-UHFFFAOYSA-N 0 0 177.251 2.018 50 0 in-vitro AEAARN Nc1ccc(Oc2ccccc2)cn1 19869095 169292798 /nfs/dbraw/zinc/29/27/98/169292798.db2.gz YSBJQFDQHNMAMC-UHFFFAOYSA-N 0 0 186.214 2.456 50 0 in-vitro AEAARN Nc1ccc(Nc2ccccc2)cn1 19951974 169292931 /nfs/dbraw/zinc/29/29/31/169292931.db2.gz RZBFVVRYQHWXAU-UHFFFAOYSA-N 0 0 185.230 2.407 50 0 AEAARN Nc1ccc(OC(F)F)c(F)c1 36379453 169293030 /nfs/dbraw/zinc/29/30/30/169293030.db2.gz DOGBVIAOAPGSKZ-UHFFFAOYSA-N 0 0 177.125 2.009 50 0 in-vitro AEAARN Nc1ccc(OCC(F)F)c(F)c1 12395417 169293146 /nfs/dbraw/zinc/29/31/46/169293146.db2.gz XZEYQOUBTCFXRD-UHFFFAOYSA-N 0 0 191.152 2.052 50 0 AEAARN Nc1ccc(OCC2CC2)c(F)c1 12398088 169293237 /nfs/dbraw/zinc/29/32/37/169293237.db2.gz VPVCNCVXXUJMLC-UHFFFAOYSA-N 0 0 181.210 2.197 50 0 AEAARN Nc1ccc([C@@H](O)c2ccccc2)cc1 1682009 169293487 /nfs/dbraw/zinc/29/34/87/169293487.db2.gz MLALGQXFSSDNGB-ZDUSSCGKSA-N 0 0 199.253 2.351 50 0 in-vitro AEAARN Nc1ccc(SC(F)(F)F)cn1 36819371 169293500 /nfs/dbraw/zinc/29/35/00/169293500.db2.gz QBCKDAZSENJVHD-UHFFFAOYSA-N 0 0 194.181 2.276 50 0 in-vitro AEAARN Nc1ccc([C@H](O)c2ccccc2)cc1 2044668 169293526 /nfs/dbraw/zinc/29/35/26/169293526.db2.gz MLALGQXFSSDNGB-CYBMUJFWSA-N 0 0 199.253 2.351 50 0 in-vitro AEAARN Nc1ccc(SC(F)(F)F)nc1 36819370 169293798 /nfs/dbraw/zinc/29/37/98/169293798.db2.gz ZQKBYZVCPRATNE-UHFFFAOYSA-N 0 0 194.181 2.276 50 0 in-vitro AEAARN Nc1ccc2c(c1)OC1(CCCC1)O2 129692 169294307 /nfs/dbraw/zinc/29/43/07/169294307.db2.gz BZDIQBHWAGKIDI-UHFFFAOYSA-N 0 0 191.230 2.310 50 0 in-vitro AEAARN Nc1ccc2c(c1)CCCCC2=O 38338584 169294458 /nfs/dbraw/zinc/29/44/58/169294458.db2.gz RPQHEIVMOVOUEJ-UHFFFAOYSA-N 0 0 175.231 2.178 50 0 AEAARN Nc1ccc2cc(O)ccc2c1 1763321 169294470 /nfs/dbraw/zinc/29/44/70/169294470.db2.gz SERBLGFKBWPCJD-UHFFFAOYSA-N 0 0 159.188 2.128 50 0 in-vitro AEAARN Nc1ccc2ccc(O)cc2c1 1586320 169294473 /nfs/dbraw/zinc/29/44/73/169294473.db2.gz WSUYONLKFXZZRV-UHFFFAOYSA-N 0 0 159.188 2.128 50 0 in-vitro AEAARN Nc1ccc2ccccc2c1O 1627246 169294497 /nfs/dbraw/zinc/29/44/97/169294497.db2.gz QPKNFEVLZVJGBM-UHFFFAOYSA-N 0 0 159.188 2.128 50 0 in-vitro AEAARN Nc1ccc2c(c1)C(=O)c1ccccc1-2 154807 169294509 /nfs/dbraw/zinc/29/45/09/169294509.db2.gz SJODITPGMMSNRF-UHFFFAOYSA-N 0 0 195.221 2.480 50 0 in-vitro AEAARN Nc1ccc2c(c1)C(F)(F)CCO2 107257135 169294514 /nfs/dbraw/zinc/29/45/14/169294514.db2.gz LWMQRVULTNRTIC-UHFFFAOYSA-N 0 0 185.173 2.143 50 0 AEAARN Nc1ccc2c(c1)Cc1cc(N)ccc1-2 248774 169294551 /nfs/dbraw/zinc/29/45/51/169294551.db2.gz SNCJAJRILVFXAE-UHFFFAOYSA-N 0 0 196.253 2.422 50 0 in-vitro AEAARN Nc1ccc2cc(Cl)cnc2c1 215773074 169294602 /nfs/dbraw/zinc/29/46/02/169294602.db2.gz KVHOHYUPINYSTI-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 in-vitro AEAARN Nc1ccc2c(c1)C(=O)CCCC2 398929 169294629 /nfs/dbraw/zinc/29/46/29/169294629.db2.gz ZQRDYXKTQPGKMC-UHFFFAOYSA-N 0 0 175.231 2.178 50 0 in-vitro AEAARN Nc1ccc2c(c1)CCCS2 82403246 169294637 /nfs/dbraw/zinc/29/46/37/169294637.db2.gz OEJAJNGQFLFIKC-UHFFFAOYSA-N 0 0 165.261 2.307 50 0 AEAARN Nc1ccc2c(c1)Cc1cccc(N)c1-2 1724408 169294646 /nfs/dbraw/zinc/29/46/46/169294646.db2.gz RRLKPKUPGAXIQP-UHFFFAOYSA-N 0 0 196.253 2.422 50 0 AEAARN Nc1ccc2ccnc(Cl)c2c1 95628739 169294683 /nfs/dbraw/zinc/29/46/83/169294683.db2.gz WZOHRRUGZFEWGI-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 in-vitro AEAARN Nc1ccc2cc(N)ccc2c1 3844718 169294685 /nfs/dbraw/zinc/29/46/85/169294685.db2.gz GOGZBMRXLADNEV-UHFFFAOYSA-N 0 0 158.204 2.004 50 0 AEAARN Nc1ccc2c(c1)nc1ccccn12 1421360 169294784 /nfs/dbraw/zinc/29/47/84/169294784.db2.gz FZUVQKSCAPPZEE-UHFFFAOYSA-N 0 0 183.214 2.070 50 0 AEAARN Nc1ccc2cc(Cl)ccc2n1 13584271 169294793 /nfs/dbraw/zinc/29/47/93/169294793.db2.gz QXGSBXTUXCTJII-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 in-vitro AEAARN Nc1ccc2c(cnn2C(F)F)c1 84459504 169294848 /nfs/dbraw/zinc/29/48/48/169294848.db2.gz QJXBGEXVNVGQTE-UHFFFAOYSA-N 0 0 183.161 2.014 50 0 AEAARN Nc1ccc2ccccc2c1 968125 169294880 /nfs/dbraw/zinc/29/48/80/169294880.db2.gz JBIJLHTVPXGSAM-UHFFFAOYSA-N 0 0 143.189 2.422 50 0 biogenic,in-man AEAARN Nc1ccc2c(c1)CCCC2 4343091 169294984 /nfs/dbraw/zinc/29/49/84/169294984.db2.gz MOXOFSFWYLTCFU-UHFFFAOYSA-N 0 0 147.221 2.148 50 0 in-vitro AEAARN Nc1ccc2ccccc2c1N 1691306 169295006 /nfs/dbraw/zinc/29/50/06/169295006.db2.gz NTNWKDHZTDQSST-UHFFFAOYSA-N 0 0 158.204 2.004 50 0 in-vitro AEAARN Nc1ccc2c3c(ccc(N)c13)CC2 1510591 169295016 /nfs/dbraw/zinc/29/50/16/169295016.db2.gz VIKZWLRCJKGXCK-UHFFFAOYSA-N 0 0 184.242 2.103 50 0 AEAARN Nc1ccc2c(n1)[nH]c1ccccc12 18169811 169295044 /nfs/dbraw/zinc/29/50/44/169295044.db2.gz FJTNLJLPLJDTRM-UHFFFAOYSA-N 0 0 183.214 2.298 50 0 endogenous,in-man AEAARN Nc1ccc2ccc(Cl)cc2n1 39281625 169295095 /nfs/dbraw/zinc/29/50/95/169295095.db2.gz CVUUCFIVYYDLHL-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 in-vitro AEAARN Nc1ccc2cccc(O)c2c1 1586321 169295103 /nfs/dbraw/zinc/29/51/03/169295103.db2.gz ZYSOYLBBCYWEMB-UHFFFAOYSA-N 0 0 159.188 2.128 50 0 AEAARN Nc1ccc2cc(Cl)ncc2c1 95616362 169295136 /nfs/dbraw/zinc/29/51/36/169295136.db2.gz HLIMWNSGXCNTHV-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 in-vitro AEAARN Nc1ccc2cccc(Cl)c2n1 69947483 169295178 /nfs/dbraw/zinc/29/51/78/169295178.db2.gz CKYLCXRCRTXTJH-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 in-vitro AEAARN Nc1cccc(-c2ccc(CO)o2)c1 810574 169295274 /nfs/dbraw/zinc/29/52/74/169295274.db2.gz XYPCPHVVJJTEMX-UHFFFAOYSA-N 0 0 189.214 2.021 50 0 in-vitro AEAARN Nc1cccc(-c2n[nH]c3c2CCC3)c1 32628187 169295321 /nfs/dbraw/zinc/29/53/21/169295321.db2.gz HHVUPINXUWRDBA-UHFFFAOYSA-N 0 0 199.257 2.148 50 0 in-vitro AEAARN Nc1ccc2cnc(Cl)cc2c1 95616300 169295326 /nfs/dbraw/zinc/29/53/26/169295326.db2.gz KKXXUSBGVQSUCR-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 in-vitro AEAARN Nc1cccc(-n2cccc2)c1 158964 169295369 /nfs/dbraw/zinc/29/53/69/169295369.db2.gz PJGDCPOPSNUYHC-UHFFFAOYSA-N 0 0 158.204 2.060 50 0 in-vitro AEAARN Nc1cccc(-n2cc[nH]c2=S)c1 12522337 169295371 /nfs/dbraw/zinc/29/53/71/169295371.db2.gz SCIVPQIWAHBYRB-UHFFFAOYSA-N 0 0 191.259 2.117 50 0 in-vitro AEAARN Nc1cccc(-c2cccnc2)c1 4271684 169295379 /nfs/dbraw/zinc/29/53/79/169295379.db2.gz YTJQJGKMRLQBJP-UHFFFAOYSA-N 0 0 170.215 2.331 50 0 in-vitro AEAARN Nc1ccc2ccoc2c1 18544450 169295384 /nfs/dbraw/zinc/29/53/84/169295384.db2.gz ARNCZJZLEMLOBH-UHFFFAOYSA-N 0 0 133.150 2.015 50 0 in-vitro AEAARN Nc1ccc2nc(C3CC3)oc2c1 20423976 169295421 /nfs/dbraw/zinc/29/54/21/169295421.db2.gz ZXHKSGMKRLUKHC-UHFFFAOYSA-N 0 0 174.203 2.287 50 0 in-vitro AEAARN Nc1ccc2ccsc2c1 1666822 169295434 /nfs/dbraw/zinc/29/54/34/169295434.db2.gz CHKYKCBEIFLRRR-UHFFFAOYSA-N 0 0 149.218 2.484 50 0 in-vitro AEAARN Nc1cccc(Br)c1F 16159705 169295443 /nfs/dbraw/zinc/29/54/43/169295443.db2.gz HYPQOSVTIONWSN-UHFFFAOYSA-N 0 0 190.015 2.170 50 0 in-vitro AEAARN Nc1ccc2nc3ccccn3c2c1 95923183 169295458 /nfs/dbraw/zinc/29/54/58/169295458.db2.gz HYGAHBMNSQAQQV-UHFFFAOYSA-N 0 0 183.214 2.070 50 0 AEAARN Nc1ccc2occc2c1 1389542 169295550 /nfs/dbraw/zinc/29/55/50/169295550.db2.gz GMOLCSICTCPZCU-UHFFFAOYSA-N 0 0 133.150 2.015 50 0 in-vitro AEAARN Nc1ccc2ncc(Cl)cc2c1 95935340 169295566 /nfs/dbraw/zinc/29/55/66/169295566.db2.gz RQLIXXDBYCYVMM-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 AEAARN Nc1cccc(-c2cscn2)c1 19089100 169295579 /nfs/dbraw/zinc/29/55/79/169295579.db2.gz IEKBOUQLQRHVRN-UHFFFAOYSA-N 0 0 176.244 2.392 50 0 in-vitro AEAARN Nc1ccc2nc(Cl)ccc2c1 34558178 169295639 /nfs/dbraw/zinc/29/56/39/169295639.db2.gz JNHREQJNIDQTRH-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 AEAARN Nc1ccc2cnccc2c1Cl 13488995 169295716 /nfs/dbraw/zinc/29/57/16/169295716.db2.gz RLQWMNZPARVHIG-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 AEAARN Nc1cccc(-c2ccccn2)c1 5332418 169295742 /nfs/dbraw/zinc/29/57/42/169295742.db2.gz YLNMGMIEOWFPRX-UHFFFAOYSA-N 0 0 170.215 2.331 50 0 in-vitro AEAARN Nc1cccc(-c2nccs2)c1 11632121 169295870 /nfs/dbraw/zinc/29/58/70/169295870.db2.gz JPPYODFEZAMAQD-UHFFFAOYSA-N 0 0 176.244 2.392 50 0 in-vitro AEAARN Nc1ccc2oc(C3CC3)nc2c1 19511780 169295882 /nfs/dbraw/zinc/29/58/82/169295882.db2.gz YDSNEXZZBXFWCT-UHFFFAOYSA-N 0 0 174.203 2.287 50 0 in-vitro AEAARN Nc1cccc(C(=O)C(F)(F)F)c1 75855055 169295934 /nfs/dbraw/zinc/29/59/34/169295934.db2.gz VWZINROLVVODOZ-UHFFFAOYSA-N 0 0 189.136 2.014 50 0 AEAARN Nc1cccc(-c2ccncc2)c1F 47212803 169295943 /nfs/dbraw/zinc/29/59/43/169295943.db2.gz MROSAQJHFVTINQ-UHFFFAOYSA-N 0 0 188.205 2.470 50 0 AEAARN Nc1cccc(Br)c1 3861310 169296038 /nfs/dbraw/zinc/29/60/38/169296038.db2.gz DHYHYLGCQVVLOQ-UHFFFAOYSA-N 0 0 172.025 2.031 50 0 in-vitro AEAARN Nc1ccc2nccc(Cl)c2c1 44628701 169296058 /nfs/dbraw/zinc/29/60/58/169296058.db2.gz JQBYZFZHXAYAJF-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 AEAARN Nc1cccc(-c2ccncc2)c1 3880909 169296107 /nfs/dbraw/zinc/29/61/07/169296107.db2.gz BDSBSHZVSVKIHM-UHFFFAOYSA-N 0 0 170.215 2.331 50 0 AEAARN Nc1cccc(-c2ccccc2)n1 19801045 169296114 /nfs/dbraw/zinc/29/61/14/169296114.db2.gz XDWUSBKLDNVDDQ-UHFFFAOYSA-N 0 0 170.215 2.331 50 0 in-vitro AEAARN Nc1ccc2sccc2c1 159029 169296178 /nfs/dbraw/zinc/29/61/78/169296178.db2.gz ZUPYTANKWDPRDP-UHFFFAOYSA-N 0 0 149.218 2.484 50 0 in-vitro AEAARN Nc1cccc(-c2ccc(F)cc2)n1 38069010 169296186 /nfs/dbraw/zinc/29/61/86/169296186.db2.gz ICOZOZXWIUMHAP-UHFFFAOYSA-N 0 0 188.205 2.470 50 0 AEAARN Nc1cccc(-c2cnc3n2CCC3)c1 40539090 169296192 /nfs/dbraw/zinc/29/61/92/169296192.db2.gz CKYSIAQDFVGTOX-UHFFFAOYSA-N 0 0 199.257 2.079 50 0 AEAARN Nc1ccc2[nH]c(-c3ccco3)nc2c1 184648 169296241 /nfs/dbraw/zinc/29/62/41/169296241.db2.gz VNTKPXBQPUSWQY-UHFFFAOYSA-N 0 0 199.213 2.405 50 0 in-vitro AEAARN Nc1cccc(Cl)c1F 403487 169296318 /nfs/dbraw/zinc/29/63/18/169296318.db2.gz XWBTZHDDWRNOQH-UHFFFAOYSA-N 0 0 145.564 2.061 50 0 in-vitro AEAARN Nc1cccc(OC(F)F)c1F 95831374 169296351 /nfs/dbraw/zinc/29/63/51/169296351.db2.gz CZRZXNSXNQBBCM-UHFFFAOYSA-N 0 0 177.125 2.009 50 0 AEAARN Nc1cccc(C2CC2)c1 16947208 169296382 /nfs/dbraw/zinc/29/63/82/169296382.db2.gz LKJYNYKTZLTHJN-UHFFFAOYSA-N 0 0 133.194 2.146 50 0 in-vitro AEAARN Nc1cccc(C2CCOCC2)c1 72193172 169296390 /nfs/dbraw/zinc/29/63/90/169296390.db2.gz LRCBWZYCGVEGAR-UHFFFAOYSA-N 0 0 177.247 2.163 50 0 AEAARN Nc1cccc(C(F)F)c1 47844152 169296415 /nfs/dbraw/zinc/29/64/15/169296415.db2.gz IDFPXKDJNDYDKA-UHFFFAOYSA-N 0 0 143.136 2.206 50 0 in-vitro AEAARN Nc1cccc(CC(F)(F)F)c1 71790257 169296443 /nfs/dbraw/zinc/29/64/43/169296443.db2.gz FHLUOUXEXWHPHZ-UHFFFAOYSA-N 0 0 175.153 2.374 50 0 in-vitro AEAARN Nc1cccc(F)c1OC(F)F 47203252 169296486 /nfs/dbraw/zinc/29/64/86/169296486.db2.gz FGBYHDPFRBGTBB-UHFFFAOYSA-N 0 0 177.125 2.009 50 0 AEAARN Nc1cccc(C(F)(F)F)c1C=O 299889462 169296497 /nfs/dbraw/zinc/29/64/97/169296497.db2.gz JSHJUUMWQNKGFU-UHFFFAOYSA-N 0 0 189.136 2.100 50 0 AEAARN Nc1cccc(Oc2ccccn2)c1 12370416 169296504 /nfs/dbraw/zinc/29/65/04/169296504.db2.gz CLQMOPKXIBQKKG-UHFFFAOYSA-N 0 0 186.214 2.456 50 0 in-vitro AEAARN Nc1cccc(CCc2ccccc2)n1 10339551 169296515 /nfs/dbraw/zinc/29/65/15/169296515.db2.gz YEFODTWJWGCYRV-UHFFFAOYSA-N 0 0 198.269 2.449 50 0 AEAARN Nc1cccc(C(F)(F)F)c1 6535059 169296522 /nfs/dbraw/zinc/29/65/22/169296522.db2.gz VIUDTWATMPPKEL-UHFFFAOYSA-N 0 0 161.126 2.288 50 0 in-vitro AEAARN Nc1cccc(Cc2cccc(N)c2)c1 155330 169296563 /nfs/dbraw/zinc/29/65/63/169296563.db2.gz CKOFBUUFHALZGK-UHFFFAOYSA-N 0 0 198.269 2.442 50 0 in-vitro AEAARN Nc1cccc(F)c1N1CCCC1 67800745 169296585 /nfs/dbraw/zinc/29/65/85/169296585.db2.gz APCRMNRMOBKKBM-UHFFFAOYSA-N 0 0 180.226 2.008 50 0 AEAARN Nc1cccc(F)c1Cl 2513560 169296599 /nfs/dbraw/zinc/29/65/99/169296599.db2.gz FJKIADFDXOCBRV-UHFFFAOYSA-N 0 0 145.564 2.061 50 0 in-vitro AEAARN Nc1cccc(CCc2ccccn2)c1 267261 169296610 /nfs/dbraw/zinc/29/66/10/169296610.db2.gz UJFFAAQNLMNRIM-UHFFFAOYSA-N 0 0 198.269 2.449 50 0 in-vitro AEAARN Nc1cccc(CCc2ccncc2)c1 4342588 169296646 /nfs/dbraw/zinc/29/66/46/169296646.db2.gz KFJRPNNTWKWJHB-UHFFFAOYSA-N 0 0 198.269 2.449 50 0 AEAARN Nc1cccc(C(F)(F)F)c1F 157175 169296681 /nfs/dbraw/zinc/29/66/81/169296681.db2.gz YKPDYPPZLUZONK-UHFFFAOYSA-N 0 0 179.116 2.427 50 0 AEAARN Nc1cccc(Oc2ccccc2)n1 39931374 169296700 /nfs/dbraw/zinc/29/67/00/169296700.db2.gz YXLSSEBHPPZPNH-UHFFFAOYSA-N 0 0 186.214 2.456 50 0 AEAARN Nc1cccc(NCC2CC2)c1 36720309 169296702 /nfs/dbraw/zinc/29/67/02/169296702.db2.gz LAWDPLXUOTYGMW-UHFFFAOYSA-N 0 0 162.236 2.091 50 0 in-vitro AEAARN Nc1cccc(Oc2ccncc2)c1 36984665 169296711 /nfs/dbraw/zinc/29/67/11/169296711.db2.gz 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/nfs/dbraw/zinc/29/69/65/169296965.db2.gz FEWPZRRWPBKTBO-UHFFFAOYSA-N 0 0 190.246 2.007 50 0 AEAARN Nc1cccc(Cl)c1-c1cn[nH]c1 228984464 169297019 /nfs/dbraw/zinc/29/70/19/169297019.db2.gz HTALEAFIXDWJQD-UHFFFAOYSA-N 0 0 193.637 2.312 50 0 AEAARN Nc1cccc(OCC(F)F)c1F 169800920 169297022 /nfs/dbraw/zinc/29/70/22/169297022.db2.gz MPYBKEORVGEQFF-UHFFFAOYSA-N 0 0 191.152 2.052 50 0 AEAARN Nc1cccc(Oc2cccnc2)c1 83119796 169297041 /nfs/dbraw/zinc/29/70/41/169297041.db2.gz PCNTXUIVKMMPKB-UHFFFAOYSA-N 0 0 186.214 2.456 50 0 in-vitro AEAARN Nc1cccc(COCC2CC2)c1 19870605 169297066 /nfs/dbraw/zinc/29/70/66/169297066.db2.gz PVCCSLDMEPEXAG-UHFFFAOYSA-N 0 0 177.247 2.195 50 0 in-vitro AEAARN Nc1cccc(F)c1C(F)(F)F 16158162 169297095 /nfs/dbraw/zinc/29/70/95/169297095.db2.gz SJMDWKFHBPDEQT-UHFFFAOYSA-N 0 0 179.116 2.427 50 0 AEAARN Nc1cccc(OC(F)(F)F)c1F 31176446 169297097 /nfs/dbraw/zinc/29/70/97/169297097.db2.gz LSRVHFQASBQSGA-UHFFFAOYSA-N 0 0 195.115 2.307 50 0 in-vitro AEAARN Nc1cccc(Cl)c1NC1CC1 26516125 169297168 /nfs/dbraw/zinc/29/71/68/169297168.db2.gz GBKUNNPKDPXREU-UHFFFAOYSA-N 0 0 182.654 2.497 50 0 in-vitro AEAARN Nc1cccc(NCC(F)(F)F)c1 34959047 169297192 /nfs/dbraw/zinc/29/71/92/169297192.db2.gz AWZXCDPZJIKNJD-UHFFFAOYSA-N 0 0 190.168 2.243 50 0 in-vitro AEAARN Nc1cccc([C@@H](O)c2ccccc2)c1 1601782 169297217 /nfs/dbraw/zinc/29/72/17/169297217.db2.gz LOQBFPUAVXSYAC-ZDUSSCGKSA-N 0 0 199.253 2.351 50 0 AEAARN Nc1cccc(OCC(F)(F)F)c1 8418399 169297240 /nfs/dbraw/zinc/29/72/40/169297240.db2.gz IJIAMVTVXHRYIT-UHFFFAOYSA-N 0 0 191.152 2.210 50 0 in-vitro AEAARN Nc1cccc2ccc(O)cc12 401166 169297301 /nfs/dbraw/zinc/29/73/01/169297301.db2.gz KVHHMYZBFBSVDI-UHFFFAOYSA-N 0 0 159.188 2.128 50 0 in-vitro AEAARN Nc1cccc2cncc(Cl)c12 39119706 169297305 /nfs/dbraw/zinc/29/73/05/169297305.db2.gz MVFNHWOPSMJBQF-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 AEAARN Nc1cccc2c1C(=O)c1ccccc1-2 134469 169297331 /nfs/dbraw/zinc/29/73/31/169297331.db2.gz KSEPMOMKAQKOSM-UHFFFAOYSA-N 0 0 195.221 2.480 50 0 AEAARN Nc1cccc2c(Cl)nccc12 5933742 169297356 /nfs/dbraw/zinc/29/73/56/169297356.db2.gz DDELEGMETMZLAF-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 in-vitro AEAARN Nc1cccc2c1[C@H](O)c1ccccc1-2 398824 169297399 /nfs/dbraw/zinc/29/73/99/169297399.db2.gz IMQLFFIFLWXNCW-CYBMUJFWSA-N 0 0 197.237 2.331 50 0 AEAARN Nc1cccc2c(Cl)c[nH]c12 19721352 169297410 /nfs/dbraw/zinc/29/74/10/169297410.db2.gz SLBNABPPSZSXHN-UHFFFAOYSA-N 0 0 166.611 2.404 50 0 AEAARN Nc1cccc2cc(Cl)cnc12 1856928 169297411 /nfs/dbraw/zinc/29/74/11/169297411.db2.gz JADNCHDIIRDJRU-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 in-vitro AEAARN Nc1cccc2sccc12 335903 169297427 /nfs/dbraw/zinc/29/74/27/169297427.db2.gz IRMXPESEXLQKHG-UHFFFAOYSA-N 0 0 149.218 2.484 50 0 in-vitro AEAARN Nc1cccc2occc12 34545585 169297512 /nfs/dbraw/zinc/29/75/12/169297512.db2.gz OCZGGFAZAPGFMC-UHFFFAOYSA-N 0 0 133.150 2.015 50 0 in-vitro AEAARN Nc1cccc([C@H](O)c2ccccc2)c1 5593619 169297523 /nfs/dbraw/zinc/29/75/23/169297523.db2.gz LOQBFPUAVXSYAC-CYBMUJFWSA-N 0 0 199.253 2.351 50 0 AEAARN Nc1cccc2ccccc12 1673028 169297529 /nfs/dbraw/zinc/29/75/29/169297529.db2.gz RUFPHBVGCFYCNW-UHFFFAOYSA-N 0 0 143.189 2.422 50 0 in-vitro AEAARN Nc1cccc2ccoc12 34408009 169297640 /nfs/dbraw/zinc/29/76/40/169297640.db2.gz YYWJHOJMCOIVNS-UHFFFAOYSA-N 0 0 133.150 2.015 50 0 AEAARN Nc1ccccc1-c1n[nH]c2c1CCC2 36378452 169297674 /nfs/dbraw/zinc/29/76/74/169297674.db2.gz AXEHEHULZXWCAH-UHFFFAOYSA-N 0 0 199.257 2.148 50 0 in-vitro AEAARN Nc1cccc2cccc(O)c12 1683632 169297711 /nfs/dbraw/zinc/29/77/11/169297711.db2.gz HMNPDEGBVWDHAR-UHFFFAOYSA-N 0 0 159.188 2.128 50 0 in-vitro AEAARN Nc1cccc2c1CCCCC2=O 35854955 169297735 /nfs/dbraw/zinc/29/77/35/169297735.db2.gz VNZOYEIMPFFVOO-UHFFFAOYSA-N 0 0 175.231 2.178 50 0 AEAARN Nc1cccc2cc(O)ccc12 1672948 169297781 /nfs/dbraw/zinc/29/77/81/169297781.db2.gz FSBRKZMSECKELY-UHFFFAOYSA-N 0 0 159.188 2.128 50 0 AEAARN Nc1cccc2c(O)cccc12 154765 169297815 /nfs/dbraw/zinc/29/78/15/169297815.db2.gz ZBIBQNVRTVLOHQ-UHFFFAOYSA-N 0 0 159.188 2.128 50 0 AEAARN Nc1cccc2ccc(Cl)nc12 1597597 169297849 /nfs/dbraw/zinc/29/78/49/169297849.db2.gz IFHMCZLKPVRCEK-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 AEAARN Nc1cccc2nc(Cl)ccc12 98181183 169297855 /nfs/dbraw/zinc/29/78/55/169297855.db2.gz FVYURTHPFIWJFB-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 in-vitro AEAARN Nc1cccc2ncc(Cl)cc12 98181167 169297856 /nfs/dbraw/zinc/29/78/56/169297856.db2.gz ODZQKCOMKPUXMC-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 AEAARN Nc1ccccc1-c1ccc(CO)o1 4245238 169297859 /nfs/dbraw/zinc/29/78/59/169297859.db2.gz YTUBVXFGGNKEJS-UHFFFAOYSA-N 0 0 189.214 2.021 50 0 in-vitro AEAARN Nc1cccc2c(Cl)cncc12 253496229 169297886 /nfs/dbraw/zinc/29/78/86/169297886.db2.gz ZJAJNJABBFHLAQ-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 AEAARN Nc1cccc2c(Cl)ccnc12 39253225 169297932 /nfs/dbraw/zinc/29/79/32/169297932.db2.gz GGVFMKZFUXGDMK-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 AEAARN Nc1cccc2c1-c1ccccc1C2=O 119341 169297935 /nfs/dbraw/zinc/29/79/35/169297935.db2.gz FFWCEONGEXZNFU-UHFFFAOYSA-N 0 0 195.221 2.480 50 0 AEAARN Nc1cccc2cccc(N)c12 388487 169297938 /nfs/dbraw/zinc/29/79/38/169297938.db2.gz YFOOEYJGMMJJLS-UHFFFAOYSA-N 0 0 158.204 2.004 50 0 in-vitro AEAARN Nc1cccc2c(N)cccc12 154653 169297962 /nfs/dbraw/zinc/29/79/62/169297962.db2.gz KQSABULTKYLFEV-UHFFFAOYSA-N 0 0 158.204 2.004 50 0 in-vitro AEAARN Nc1cccc2c1CCCC2 3860197 169297992 /nfs/dbraw/zinc/29/79/92/169297992.db2.gz SODWJACROGQSMM-UHFFFAOYSA-N 0 0 147.221 2.148 50 0 AEAARN Nc1cccc2cnc(Cl)cc12 39119824 169298020 /nfs/dbraw/zinc/29/80/20/169298020.db2.gz ZITUQCQEDBPHMJ-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 in-vitro AEAARN Nc1cccc2c1[C@@H](O)c1ccccc1-2 398823 169298042 /nfs/dbraw/zinc/29/80/42/169298042.db2.gz IMQLFFIFLWXNCW-ZDUSSCGKSA-N 0 0 197.237 2.331 50 0 AEAARN Nc1cccc2ccsc12 34361594 169298076 /nfs/dbraw/zinc/29/80/76/169298076.db2.gz XATYIBVSSKQMDX-UHFFFAOYSA-N 0 0 149.218 2.484 50 0 AEAARN Nc1ccccc1NCC1CC1 26515623 169298195 /nfs/dbraw/zinc/29/81/95/169298195.db2.gz MYRCXWHIXJOEEJ-UHFFFAOYSA-N 0 0 162.236 2.091 50 0 in-vitro AEAARN Nc1ccccc1Cc1ccccn1 34204045 169298243 /nfs/dbraw/zinc/29/82/43/169298243.db2.gz BWSLINKKCILOEB-UHFFFAOYSA-N 0 0 184.242 2.255 50 0 in-vitro AEAARN Nc1ccccc1-c1ccccn1 1433317 169298245 /nfs/dbraw/zinc/29/82/45/169298245.db2.gz VPZCNNNHCMBJCM-UHFFFAOYSA-N 0 0 170.215 2.331 50 0 in-vitro AEAARN Nc1ccccc1-c1ccncc1 26897742 169298265 /nfs/dbraw/zinc/29/82/65/169298265.db2.gz ODRIUFNOBKDEJX-UHFFFAOYSA-N 0 0 170.215 2.331 50 0 in-vitro AEAARN Nc1ccccc1C(F)F 77032059 169298303 /nfs/dbraw/zinc/29/83/03/169298303.db2.gz VZMLDJWNYZQBHA-UHFFFAOYSA-N 0 0 143.136 2.206 50 0 in-vitro AEAARN Nc1ccccc1Cc1ccccc1N 339073 169298322 /nfs/dbraw/zinc/29/83/22/169298322.db2.gz OHKOAJUTRVTYSW-UHFFFAOYSA-N 0 0 198.269 2.442 50 0 AEAARN Nc1ccccc1-n1cccc1 137173 169298338 /nfs/dbraw/zinc/29/83/38/169298338.db2.gz GDMZHPUPLWQIBD-UHFFFAOYSA-N 0 0 158.204 2.060 50 0 in-vitro AEAARN Nc1ccccc1Oc1cccnc1 13483604 169298393 /nfs/dbraw/zinc/29/83/93/169298393.db2.gz TXZXPJOTSAXPBZ-UHFFFAOYSA-N 0 0 186.214 2.456 50 0 in-vitro AEAARN Nc1ccccc1OCC1CC1 16678005 169298426 /nfs/dbraw/zinc/29/84/26/169298426.db2.gz CYXGZZBWPVAYOW-UHFFFAOYSA-N 0 0 163.220 2.058 50 0 in-vitro AEAARN Nc1ccccc1C(F)(F)F 6567864 169298478 /nfs/dbraw/zinc/29/84/78/169298478.db2.gz VBLXCTYLWZJBKA-UHFFFAOYSA-N 0 0 161.126 2.288 50 0 AEAARN Nc1ccccc1-c1cccnc1 3880910 169298480 /nfs/dbraw/zinc/29/84/80/169298480.db2.gz MTYHJHATMPCNLW-UHFFFAOYSA-N 0 0 170.215 2.331 50 0 in-vitro AEAARN Nc1ccccc1Cc1cccnc1 75576607 169298502 /nfs/dbraw/zinc/29/85/02/169298502.db2.gz LFWROEKDZROIEU-UHFFFAOYSA-N 0 0 184.242 2.255 50 0 AEAARN Nc1ccccc1[C@@H](O)c1ccccc1 1704295 169298506 /nfs/dbraw/zinc/29/85/06/169298506.db2.gz NAWYZLGDGZTAPN-ZDUSSCGKSA-N 0 0 199.253 2.351 50 0 in-vitro AEAARN Nc1ccccc1-c1nccs1 41579930 169298526 /nfs/dbraw/zinc/29/85/26/169298526.db2.gz ZQNDGBGDULZZEN-UHFFFAOYSA-N 0 0 176.244 2.392 50 0 AEAARN Nc1ccccc1Oc1ccccn1 36667192 169298557 /nfs/dbraw/zinc/29/85/57/169298557.db2.gz KZBGKJVZZVOMLU-UHFFFAOYSA-N 0 0 186.214 2.456 50 0 AEAARN Nc1ccccc1C(=O)C(F)(F)F 20281924 169298586 /nfs/dbraw/zinc/29/85/86/169298586.db2.gz ZJPHDPZUAINCNU-UHFFFAOYSA-N 0 0 189.136 2.014 50 0 in-vitro AEAARN Nc1ccccc1OCC(F)(F)F 2555217 169298659 /nfs/dbraw/zinc/29/86/59/169298659.db2.gz JIKIVGTUYSNUPQ-UHFFFAOYSA-N 0 0 191.152 2.210 50 0 in-vitro AEAARN Nc1ccccc1Nc1ccccn1 202968 169298682 /nfs/dbraw/zinc/29/86/82/169298682.db2.gz SMNUYINHUNGHMQ-UHFFFAOYSA-N 0 0 185.230 2.407 50 0 AEAARN Nc1ccccc1[C@H](O)c1ccccc1 2146937 169298685 /nfs/dbraw/zinc/29/86/85/169298685.db2.gz NAWYZLGDGZTAPN-CYBMUJFWSA-N 0 0 199.253 2.351 50 0 in-vitro AEAARN Nc1ccccc1C1CC1 2803245 169298691 /nfs/dbraw/zinc/29/86/91/169298691.db2.gz JSKOLQWFMXYJAF-UHFFFAOYSA-N 0 0 133.194 2.146 50 0 in-vitro AEAARN Nc1ccccc1CCc1ccncc1 2534070 169298696 /nfs/dbraw/zinc/29/86/96/169298696.db2.gz ZGFRLWMJMWEDON-UHFFFAOYSA-N 0 0 198.269 2.449 50 0 in-vitro AEAARN Nc1ccccc1C(=O)c1ccccc1 143376 169298697 /nfs/dbraw/zinc/29/86/97/169298697.db2.gz MAOBFOXLCJIFLV-UHFFFAOYSA-N 0 0 197.237 2.500 50 0 in-vitro AEAARN Nc1ccccc1OCc1ccco1 2538740 169298755 /nfs/dbraw/zinc/29/87/55/169298755.db2.gz JKKJXKFASQBZPE-UHFFFAOYSA-N 0 0 189.214 2.441 50 0 in-vitro AEAARN Nc1ccccc1NCC(F)(F)F 34939600 169298810 /nfs/dbraw/zinc/29/88/10/169298810.db2.gz NFSPFOSYVVXQNU-UHFFFAOYSA-N 0 0 190.168 2.243 50 0 in-vitro AEAARN Nc1ccccc1Oc1ccncc1 5331505 169298817 /nfs/dbraw/zinc/29/88/17/169298817.db2.gz NIRPDVZBDYXCSS-UHFFFAOYSA-N 0 0 186.214 2.456 50 0 AEAARN Nc1ccccc1-n1cc(Cl)cn1 12395355 169298823 /nfs/dbraw/zinc/29/88/23/169298823.db2.gz QVNYEHYZOVTWRE-UHFFFAOYSA-N 0 0 193.637 2.108 50 0 AEAARN Nc1ccccc1CC(F)(F)F 71372385 169298938 /nfs/dbraw/zinc/29/89/38/169298938.db2.gz OESMBUMMTXSJRB-UHFFFAOYSA-N 0 0 175.153 2.374 50 0 in-vitro AEAARN Nc1ccccc1CCc1ccccn1 2545038 169298942 /nfs/dbraw/zinc/29/89/42/169298942.db2.gz KDAOXFXGTWSXIF-UHFFFAOYSA-N 0 0 198.269 2.449 50 0 in-vitro AEAARN Nc1ccccc1OC(F)(F)F 163283 169298956 /nfs/dbraw/zinc/29/89/56/169298956.db2.gz 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33464499 169301519 /nfs/dbraw/zinc/30/15/19/169301519.db2.gz WYZRXBMUTJXYLD-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 in-vitro AEAARN Nc1cnc2c(Cl)cccc2c1 39119780 169301574 /nfs/dbraw/zinc/30/15/74/169301574.db2.gz AUEFQGAQNYYPQE-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 in-vitro AEAARN Nc1cnc2c(F)c(F)ccc2c1 145192301 169301638 /nfs/dbraw/zinc/30/16/38/169301638.db2.gz RSHIEXAOQCAVFF-UHFFFAOYSA-N 0 0 180.157 2.095 50 0 in-vitro AEAARN Nc1cnc(Cl)c2ccccc12 95830888 169301683 /nfs/dbraw/zinc/30/16/83/169301683.db2.gz BXGZSRATRICMOB-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 AEAARN Nc1cnc(Cl)c(C(F)(F)F)c1 34080368 169301947 /nfs/dbraw/zinc/30/19/47/169301947.db2.gz UMEYJHZYKYUOEQ-UHFFFAOYSA-N 0 0 196.559 2.336 50 0 in-vitro AEAARN Nc1cnc(-c2ccccc2)s1 44119583 169301970 /nfs/dbraw/zinc/30/19/70/169301970.db2.gz CFLMSQYWGWBIHE-UHFFFAOYSA-N 0 0 176.244 2.392 50 0 in-vitro AEAARN Nc1cnc(C2CCCCC2)nc1 36895498 169302007 /nfs/dbraw/zinc/30/20/07/169302007.db2.gz HMKOLGXUHOKSNG-UHFFFAOYSA-N 0 0 177.251 2.107 50 0 AEAARN Nc1cnc(Cl)cc1C(F)(F)F 95763661 169302045 /nfs/dbraw/zinc/30/20/45/169302045.db2.gz YAQCRBPWLAGKAC-UHFFFAOYSA-N 0 0 196.559 2.336 50 0 in-vitro AEAARN Nc1cnc(C(F)(F)F)cc1Cl 49581967 169302124 /nfs/dbraw/zinc/30/21/24/169302124.db2.gz XKRQUYRYIFNHNV-UHFFFAOYSA-N 0 0 196.559 2.336 50 0 in-vitro AEAARN Nc1cnc2cc(Cl)ccc2c1 59174361 169302200 /nfs/dbraw/zinc/30/22/00/169302200.db2.gz COLZTHKNBCUKOS-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 in-vitro AEAARN Nc1cnn(-c2ccc(Cl)cc2)c1 35728304 169302597 /nfs/dbraw/zinc/30/25/97/169302597.db2.gz DORBMMDVOZDCHP-UHFFFAOYSA-N 0 0 193.637 2.108 50 0 in-vitro AEAARN Nc1cnccc1Oc1ccccc1 20370633 169302655 /nfs/dbraw/zinc/30/26/55/169302655.db2.gz KJZZCHNYRGOHIP-UHFFFAOYSA-N 0 0 186.214 2.456 50 0 in-vitro AEAARN Nc1cnccc1-c1cccc(F)c1 74941723 169302670 /nfs/dbraw/zinc/30/26/70/169302670.db2.gz CHINMZLIUFUWAM-UHFFFAOYSA-N 0 0 188.205 2.470 50 0 in-vitro AEAARN Nc1cnccc1-c1ccccc1 14982136 169302677 /nfs/dbraw/zinc/30/26/77/169302677.db2.gz JXWKYMYEJLKQLL-UHFFFAOYSA-N 0 0 170.215 2.331 50 0 in-vitro AEAARN Nc1cncc(-c2cccs2)c1 41199539 169302701 /nfs/dbraw/zinc/30/27/01/169302701.db2.gz ZQIMNWPXSICTFW-UHFFFAOYSA-N 0 0 176.244 2.392 50 0 AEAARN Nc1cnn(-c2ccccc2Cl)c1 35728294 169302736 /nfs/dbraw/zinc/30/27/36/169302736.db2.gz KXMOIUPAAPMSMN-UHFFFAOYSA-N 0 0 193.637 2.108 50 0 in-vitro AEAARN Nc1cncc(-c2cccc(F)c2)c1 41204077 169302748 /nfs/dbraw/zinc/30/27/48/169302748.db2.gz WYOPIWDOHILQSM-UHFFFAOYSA-N 0 0 188.205 2.470 50 0 AEAARN Nc1cnn(-c2ccccc2)c1Cl 98213463 169302749 /nfs/dbraw/zinc/30/27/49/169302749.db2.gz PJCGLAOXNLMURE-UHFFFAOYSA-N 0 0 193.637 2.108 50 0 AEAARN Nc1cncc(-c2ccccc2)c1 14982138 169302861 /nfs/dbraw/zinc/30/28/61/169302861.db2.gz BAXUDPKGRMMFBV-UHFFFAOYSA-N 0 0 170.215 2.331 50 0 in-vitro AEAARN Nc1cncc2cc(Cl)ccc12 82805220 169303009 /nfs/dbraw/zinc/30/30/09/169303009.db2.gz AWCDJGAMTLNGSX-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 AEAARN Nc1cscc1Br 165293003 169303555 /nfs/dbraw/zinc/30/35/55/169303555.db2.gz WHEAUTZIPHKMDS-UHFFFAOYSA-N 0 0 178.054 2.093 50 0 AEAARN Nc1csnc1-c1ccccc1 34104368 169303678 /nfs/dbraw/zinc/30/36/78/169303678.db2.gz PREWHUSNSRNPLJ-UHFFFAOYSA-N 0 0 176.244 2.392 50 0 in-vitro AEAARN Nc1csc(Br)c1 44713518 169303721 /nfs/dbraw/zinc/30/37/21/169303721.db2.gz PFLQHZKOOOGAPM-UHFFFAOYSA-N 0 0 178.054 2.093 50 0 in-vitro AEAARN Nc1csc2ccccc12 30677853 169303869 /nfs/dbraw/zinc/30/38/69/169303869.db2.gz SPGRIJRGBVPWLZ-UHFFFAOYSA-N 0 0 149.218 2.484 50 0 in-vitro AEAARN Nc1n[nH]cc1-c1cccc(Cl)c1 12404928 169304095 /nfs/dbraw/zinc/30/40/95/169304095.db2.gz AKBOVXXJALCPNM-UHFFFAOYSA-N 0 0 193.637 2.312 50 0 in-vitro AEAARN Nc1nc(-c2c(F)cccc2F)co1 50266257 169304248 /nfs/dbraw/zinc/30/42/48/169304248.db2.gz GYGSNWVLTVNIKK-UHFFFAOYSA-N 0 0 196.156 2.202 50 0 AEAARN Nc1nc(C(F)(F)F)ccc1Cl 33376851 169304265 /nfs/dbraw/zinc/30/42/65/169304265.db2.gz MXLDGVNJAZZYGE-UHFFFAOYSA-N 0 0 196.559 2.336 50 0 in-vitro AEAARN Nc1nc(-c2ccccc2F)co1 50266259 169304270 /nfs/dbraw/zinc/30/42/70/169304270.db2.gz UALJWFVYXIGPHQ-UHFFFAOYSA-N 0 0 178.166 2.063 50 0 in-vitro AEAARN Nc1nc(-c2ccc(O)cc2)cs1 16951624 169304370 /nfs/dbraw/zinc/30/43/70/169304370.db2.gz QGSJYYIRAFRPIT-UHFFFAOYSA-N 0 0 192.243 2.098 50 0 in-vivo AEAARN Nc1nc(-c2cccs2)cs1 3954060 169304493 /nfs/dbraw/zinc/30/44/93/169304493.db2.gz XRNPDKQNHIKARG-UHFFFAOYSA-N 0 0 182.273 2.454 50 0 in-vitro AEAARN Nc1nc(-c2ccccc2O)cs1 144004 169304643 /nfs/dbraw/zinc/30/46/43/169304643.db2.gz QCWXFHZAXVHMHQ-UHFFFAOYSA-N 0 0 192.243 2.098 50 0 in-vitro AEAARN Nc1nc(-c2ccccc2)cs1 86012952 169304802 /nfs/dbraw/zinc/30/48/02/169304802.db2.gz PYSJLPAOBIGQPK-UHFFFAOYSA-N 0 0 176.244 2.392 50 0 in-vitro AEAARN Nc1nc(-c2cccc(O)c2)cs1 1415049 169304940 /nfs/dbraw/zinc/30/49/40/169304940.db2.gz DSTSMWRMFXIWCT-UHFFFAOYSA-N 0 0 192.243 2.098 50 0 in-vitro AEAARN Nc1nc(-c2ccc(F)c(F)c2)co1 50266260 169305023 /nfs/dbraw/zinc/30/50/23/169305023.db2.gz FHQMVQSSPYHJRL-UHFFFAOYSA-N 0 0 196.156 2.202 50 0 AEAARN Nc1nc(Cl)c(Cl)c(Cl)n1 1595609 169305391 /nfs/dbraw/zinc/30/53/91/169305391.db2.gz PQUTUCGOBIRQIH-UHFFFAOYSA-N 0 0 198.440 2.019 50 0 AEAARN Nc1nc(Cl)nc2cc(F)ccc12 26899456 169305485 /nfs/dbraw/zinc/30/54/85/169305485.db2.gz FZZMTSNZRBFGGU-UHFFFAOYSA-N 0 0 197.600 2.005 50 0 AEAARN Nc1nc(Cl)nc(Cl)c1Cl 22116117 169305589 /nfs/dbraw/zinc/30/55/89/169305589.db2.gz GLDNZPLPEYLLNS-UHFFFAOYSA-N 0 0 198.440 2.019 50 0 in-vitro AEAARN Nc1nc(Cl)nc2ccc(F)cc12 26899452 169305601 /nfs/dbraw/zinc/30/56/01/169305601.db2.gz IOIRCNIDSMQRAL-UHFFFAOYSA-N 0 0 197.600 2.005 50 0 AEAARN Nc1nc(Cl)nc2c(F)cccc12 26899459 169305727 /nfs/dbraw/zinc/30/57/27/169305727.db2.gz LNAVBEVTQJAFMN-UHFFFAOYSA-N 0 0 197.600 2.005 50 0 in-vitro AEAARN Nc1nc(Cl)cc2ccccc12 85385238 169305781 /nfs/dbraw/zinc/30/57/81/169305781.db2.gz FAWJUIIKIDIXHD-UHFFFAOYSA-N 0 0 178.622 2.470 50 0 AEAARN Nc1nc(Cl)c(Cl)nc1Cl 39614280 169305882 /nfs/dbraw/zinc/30/58/82/169305882.db2.gz NRDPLJROSGVEDO-UHFFFAOYSA-N 0 0 198.440 2.019 50 0 in-vitro AEAARN Nc1nc(Cc2ccccc2)cs1 11535708 169305899 /nfs/dbraw/zinc/30/58/99/169305899.db2.gz FDUDPXVHCZKIOJ-UHFFFAOYSA-N 0 0 190.271 2.316 50 0 in-vitro AEAARN Nc1nc(F)c(Cl)cc1Cl 71256952 169305920 /nfs/dbraw/zinc/30/59/20/169305920.db2.gz IOGPHVQFUVKNLQ-UHFFFAOYSA-N 0 0 180.997 2.110 50 0 AEAARN NC1=NC(=O)C(c2ccccc2)S1 8729863 169305973 /nfs/dbraw/zinc/30/59/73/169305973.db2.gz NLOMNHLWRPCJGO-UHFFFAOYSA-N 0 0 192.243 2.098 50 0 in-vitro AEAARN Nc1nc(Cl)ccc1C(F)(F)F 39384949 169306169 /nfs/dbraw/zinc/30/61/69/169306169.db2.gz XKMSOSLGTYIFCE-UHFFFAOYSA-N 0 0 196.559 2.336 50 0 AEAARN Nc1nc2cc(F)cc(F)c2s1 15442785 169306355 /nfs/dbraw/zinc/30/63/55/169306355.db2.gz OEEBJKDZPLDBQI-UHFFFAOYSA-N 0 0 186.186 2.157 50 0 AEAARN Nc1nc2ccc(Cl)cc2o1 8614805 169306367 /nfs/dbraw/zinc/30/63/67/169306367.db2.gz QDMXVLGVKMTTIT-UHFFFAOYSA-N 0 0 168.583 2.063 50 0 in-vitro AEAARN Nc1nc2ccc(F)cc2s1 17744334 169306463 /nfs/dbraw/zinc/30/64/63/169306463.db2.gz CJLUXPZQUXVJNF-UHFFFAOYSA-N 0 0 168.196 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/nfs/dbraw/zinc/44/27/18/169442718.db2.gz JCSWRCJGPHOWJL-ZDUSSCGKSA-N 0 0 199.253 2.358 50 0 in-vitro AEAARN O[C@@H](Cc1ccccc1)C(F)(F)F 165402 169442950 /nfs/dbraw/zinc/44/29/50/169442950.db2.gz UPFLNTYTTUCHQN-QMMMGPOBSA-N 0 0 190.164 2.152 50 0 in-vitro AEAARN O[C@@H]1CCCC[C@H]1Oc1ccccc1 37695684 169443849 /nfs/dbraw/zinc/44/38/49/169443849.db2.gz YQVLZECCVJWFMV-VXGBXAGGSA-N 0 0 192.258 2.369 50 0 AEAARN O[C@@H]1CCCC[C@H]1c1cccnc1 53751425 169443928 /nfs/dbraw/zinc/44/39/28/169443928.db2.gz OIYALRNKMPRASO-WDEREUQCSA-N 0 0 177.247 2.100 50 0 AEAARN O[C@@H]1CCC[C@@H](C(F)(F)F)C1 4760062 169444398 /nfs/dbraw/zinc/44/43/98/169444398.db2.gz WGZGFRDYYXKLRB-PHDIDXHHSA-N 0 0 168.158 2.100 50 0 in-vitro AEAARN O[C@@H]1CCCc2c(F)cc(F)cc21 54743020 169444730 /nfs/dbraw/zinc/44/47/30/169444730.db2.gz CKGYXCMBPBDKJQ-SNVBAGLBSA-N 0 0 184.185 2.335 50 0 AEAARN O[C@@H]1CCC[C@@H]1c1ccccc1 1765795 169444987 /nfs/dbraw/zinc/44/49/87/169444987.db2.gz GKYMKMKCZAPNTK-GHMZBOCLSA-N 0 0 162.232 2.315 50 0 in-vitro AEAARN O[C@@H]1CCC[C@H]2CCCC[C@H]12 2145539 169445194 /nfs/dbraw/zinc/44/51/94/169445194.db2.gz NDZOISQLWLWLEW-KXUCPTDWSA-N 0 0 154.253 2.338 50 0 in-vitro AEAARN O[C@@H]1CCC[C@@H]1Oc1cccc(F)c1 37695831 169445590 /nfs/dbraw/zinc/44/55/90/169445590.db2.gz NMRAJBFDUFYELZ-MNOVXSKESA-N 0 0 196.221 2.118 50 0 AEAARN O[C@@H]1CCC[C@H]1Oc1cccc(F)c1 37695829 169445617 /nfs/dbraw/zinc/44/56/17/169445617.db2.gz NMRAJBFDUFYELZ-GHMZBOCLSA-N 0 0 196.221 2.118 50 0 AEAARN O[C@@H]1CCc2cc(Cl)ccc21 39947727 169445733 /nfs/dbraw/zinc/44/57/33/169445733.db2.gz WDXUNFVYUDYDQA-SECBINFHSA-N 0 0 168.623 2.320 50 0 in-vitro AEAARN O[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 3860319 169445785 /nfs/dbraw/zinc/44/57/85/169445785.db2.gz UPMAOXLCTXPPAG-IVZWLZJFSA-N 0 0 154.253 2.338 50 0 AEAARN O[C@@H]1CCOc2ccc(Cl)cc21 33495004 169445796 /nfs/dbraw/zinc/44/57/96/169445796.db2.gz DTXFWMLTXBVKIG-MRVPVSSYSA-N 0 0 184.622 2.156 50 0 in-vitro AEAARN O[C@@H]1CCSc2ccccc21 5845567 169445906 /nfs/dbraw/zinc/44/59/06/169445906.db2.gz FWVSZXYNCFXKRT-MRVPVSSYSA-N 0 0 166.245 2.216 50 0 in-vitro AEAARN O[C@@H]1CC[C@H]2CCCC[C@H]2C1 4322020 169445922 /nfs/dbraw/zinc/44/59/22/169445922.db2.gz UPMAOXLCTXPPAG-KXUCPTDWSA-N 0 0 154.253 2.338 50 0 AEAARN O[C@@H]1CC[C@@H](OCc2ccccc2)C1 86621324 169445963 /nfs/dbraw/zinc/44/59/63/169445963.db2.gz SFIICXXRMNDRQC-VXGBXAGGSA-N 0 0 192.258 2.117 50 0 in-vitro AEAARN O[C@@H]1CCc2[nH]c3ccccc3c2C1 6995808 169445978 /nfs/dbraw/zinc/44/59/78/169445978.db2.gz COPGJLUCUMWXTH-MRVPVSSYSA-N 0 0 187.242 2.018 50 0 AEAARN O[C@@H]1Cc2cccc3cccc1c23 1041686 169447715 /nfs/dbraw/zinc/44/77/15/169447715.db2.gz MXUCIEHYJYRTLT-LLVKDONJSA-N 0 0 170.211 2.429 50 0 AEAARN O[C@@H]1c2ccccc2-c2ncccc21 1391245 169447937 /nfs/dbraw/zinc/44/79/37/169447937.db2.gz VWRNHLXZVTVMCH-GFCCVEGCSA-N 0 0 183.210 2.144 50 0 AEAARN O[C@H](Cc1ccccn1)c1ccccc1 11535829 169448323 /nfs/dbraw/zinc/44/83/23/169448323.db2.gz NPVKVVBMSCQGAS-CYBMUJFWSA-N 0 0 199.253 2.358 50 0 AEAARN O[C@@]1(C2CC2)CCc2cc(F)ccc21 67802530 169448378 /nfs/dbraw/zinc/44/83/78/169448378.db2.gz ROTZXCUDCJEREJ-GFCCVEGCSA-N 0 0 192.233 2.370 50 0 AEAARN O[C@H](C1=CCCC1)C(F)(F)F 50329157 169448568 /nfs/dbraw/zinc/44/85/68/169448568.db2.gz UWQPWKGYWCLOQO-ZCFIWIBFSA-N 0 0 166.142 2.020 50 0 in-vitro AEAARN O[C@H](C(F)F)C1CCCCC1 34599159 169448573 /nfs/dbraw/zinc/44/85/73/169448573.db2.gz XQWBMOVANRFWLI-ZETCQYMHSA-N 0 0 164.195 2.193 50 0 AEAARN O[C@H](Cc1cccnc1)c1ccccc1 198547 169448612 /nfs/dbraw/zinc/44/86/12/169448612.db2.gz ZIMNTVJROGZISX-CYBMUJFWSA-N 0 0 199.253 2.358 50 0 AEAARN O[C@H](Cc1ccccc1)C(F)(F)F 165404 169448732 /nfs/dbraw/zinc/44/87/32/169448732.db2.gz UPFLNTYTTUCHQN-MRVPVSSYSA-N 0 0 190.164 2.152 50 0 in-vitro AEAARN O[C@H](c1ccccc1)C1CCOCC1 61673163 169449272 /nfs/dbraw/zinc/44/92/72/169449272.db2.gz DAXAFMSSNPTLPA-GFCCVEGCSA-N 0 0 192.258 2.147 50 0 AEAARN O[C@H](c1ccccc1)c1cccnc1 344377 169449294 /nfs/dbraw/zinc/44/92/94/169449294.db2.gz NRMUKAFNUZGGDX-GFCCVEGCSA-N 0 0 185.226 2.163 50 0 in-vitro AEAARN O[C@H]1CCC/C=C/CC/C=C\C[C@H]1O 4578964 169449459 /nfs/dbraw/zinc/44/94/59/169449459.db2.gz JLFYUWDLQLQRLO-JKJGAVRRSA-N 0 0 196.290 2.175 50 0 AEAARN O[C@H](c1cccs1)C(F)(F)F 40247498 169449471 /nfs/dbraw/zinc/44/94/71/169449471.db2.gz HFMKQZZXASNEDP-RXMQYKEDSA-N 0 0 182.166 2.344 50 0 AEAARN O[C@H](c1ccccn1)c1cccs1 40237784 169449516 /nfs/dbraw/zinc/44/95/16/169449516.db2.gz MYBONUSBLZQUNR-SNVBAGLBSA-N 0 0 191.255 2.225 50 0 in-vitro AEAARN O[C@H](c1ccc(F)cc1)C(F)(F)F 38301846 169449803 /nfs/dbraw/zinc/44/98/03/169449803.db2.gz BDQHSIMDNYIOMB-SSDOTTSWSA-N 0 0 194.127 2.421 50 0 in-vitro AEAARN O[C@H]1CCCCc2ccccc21 4085745 169451136 /nfs/dbraw/zinc/45/11/36/169451136.db2.gz ZBNIQZCMPPVSKL-NSHDSACASA-N 0 0 162.232 2.446 50 0 in-vitro AEAARN O[C@H]1CCCC[C@H]1c1cccnc1 53751422 169451461 /nfs/dbraw/zinc/45/14/61/169451461.db2.gz OIYALRNKMPRASO-QWRGUYRKSA-N 0 0 177.247 2.100 50 0 AEAARN O[C@H]1CCCC[C@H]1C(F)(F)F 33374124 169451526 /nfs/dbraw/zinc/45/15/26/169451526.db2.gz BGAGPUHWVOHHTP-RITPCOANSA-N 0 0 168.158 2.100 50 0 in-vitro AEAARN O[C@H]1CCCc2nc(Cl)ccc21 11919788 169452167 /nfs/dbraw/zinc/45/21/67/169452167.db2.gz GSFRRRRSKPUSHE-QMMMGPOBSA-N 0 0 183.638 2.105 50 0 in-vitro AEAARN O[C@H]1CCCc2c(F)cc(F)cc21 54743021 169452317 /nfs/dbraw/zinc/45/23/17/169452317.db2.gz CKGYXCMBPBDKJQ-JTQLQIEISA-N 0 0 184.185 2.335 50 0 AEAARN O[C@H]1CCCc2ccccc21 3860967 169452529 /nfs/dbraw/zinc/45/25/29/169452529.db2.gz JAAJQSRLGAYGKZ-JTQLQIEISA-N 0 0 148.205 2.056 50 0 AEAARN O[C@H]1CCC[C@@H]1OCc1ccccc1 44191891 169452601 /nfs/dbraw/zinc/45/26/01/169452601.db2.gz ZLAPGVQTWHCDPT-RYUDHWBXSA-N 0 0 192.258 2.117 50 0 AEAARN O[C@H]1CCC[C@H](C(F)(F)F)C1 2145727 169452795 /nfs/dbraw/zinc/45/27/95/169452795.db2.gz WGZGFRDYYXKLRB-WDSKDSINSA-N 0 0 168.158 2.100 50 0 in-vitro AEAARN O[C@H]1CCC[C@@H]2CCCC[C@H]12 4368161 169452819 /nfs/dbraw/zinc/45/28/19/169452819.db2.gz NDZOISQLWLWLEW-GUBZILKMSA-N 0 0 154.253 2.338 50 0 AEAARN O[C@H]1CCC[C@H]1c1ccccc1 1765800 169452833 /nfs/dbraw/zinc/45/28/33/169452833.db2.gz GKYMKMKCZAPNTK-QWRGUYRKSA-N 0 0 162.232 2.315 50 0 in-vitro AEAARN O[C@H]1CCc2cc(Cl)ccc21 39947728 169453390 /nfs/dbraw/zinc/45/33/90/169453390.db2.gz WDXUNFVYUDYDQA-VIFPVBQESA-N 0 0 168.623 2.320 50 0 in-vitro AEAARN O[C@H]1CCOc2c(Cl)cccc21 33494998 169453626 /nfs/dbraw/zinc/45/36/26/169453626.db2.gz GPVZZVRDTLSVFZ-QMMMGPOBSA-N 0 0 184.622 2.156 50 0 in-vitro AEAARN O[C@H]1CNc2c(ccc3ccccc23)C1 266664 169454642 /nfs/dbraw/zinc/45/46/42/169454642.db2.gz WKJMQLMWPMZUQH-LLVKDONJSA-N 0 0 199.253 2.169 50 0 in-vitro AEAARN Oc1ccc(-c2cccnc2)cc1 5162011 169456548 /nfs/dbraw/zinc/45/65/48/169456548.db2.gz WQTVIWDQIXIEOD-UHFFFAOYSA-N 0 0 171.199 2.454 50 0 in-vitro AEAARN Oc1ccc(-c2cocn2)cc1 39233426 169456577 /nfs/dbraw/zinc/45/65/77/169456577.db2.gz QMIPCYMONNSFTD-UHFFFAOYSA-N 0 0 161.160 2.047 50 0 AEAARN Oc1ccc(-c2ncccc2O)cc1 300822 169456823 /nfs/dbraw/zinc/45/68/23/169456823.db2.gz SQHQOOVDJCKSFC-UHFFFAOYSA-N 0 0 187.198 2.160 50 0 biogenic AEAARN O=c1cc(Cl)[nH]cc1Cl 2386405 169456836 /nfs/dbraw/zinc/45/68/36/169456836.db2.gz RJKYZTVQNJPAGX-UHFFFAOYSA-N 0 0 163.991 2.094 50 0 in-vitro AEAARN O=c1ccc(C=Cc2ccccc2)n[nH]1 8666975 169457284 /nfs/dbraw/zinc/45/72/84/169457284.db2.gz KQZVCMCKJNRGRG-VOTSOKGWSA-N 0 0 198.225 2.353 50 0 AEAARN Oc1ccc2c(c1)OC1(CCCC1)O2 213598743 169457485 /nfs/dbraw/zinc/45/74/85/169457485.db2.gz LSRNDLVWXGANRZ-UHFFFAOYSA-N 0 0 192.214 2.434 50 0 in-vitro AEAARN Oc1ccc2ncc(F)cc2c1 91692900 169457501 /nfs/dbraw/zinc/45/75/01/169457501.db2.gz WUAYWIYDQAWNFI-UHFFFAOYSA-N 0 0 163.151 2.080 50 0 AEAARN Oc1ccc(O[C@H]2CCCCO2)cc1 36404735 169458117 /nfs/dbraw/zinc/45/81/17/169458117.db2.gz GFBCWCDNXDKFRH-NSHDSACASA-N 0 0 194.230 2.298 50 0 biogenic,in-vitro AEAARN Oc1ccc2nc(F)sc2c1 238673574 169458376 /nfs/dbraw/zinc/45/83/76/169458376.db2.gz YVTCLYGOXAVXBM-UHFFFAOYSA-N 0 0 169.180 2.141 50 0 AEAARN Oc1ccc2scnc2c1 1509360 169458509 /nfs/dbraw/zinc/45/85/09/169458509.db2.gz BREUOIWLJRZAFF-UHFFFAOYSA-N 0 0 151.190 2.002 50 0 in-vitro AEAARN Oc1ccc2sc(F)nc2c1 238675623 169458631 /nfs/dbraw/zinc/45/86/31/169458631.db2.gz VENCUPLVTNQFPW-UHFFFAOYSA-N 0 0 169.180 2.141 50 0 AEAARN Oc1ccccc1[C@@H]1CCCO1 34213911 169458817 /nfs/dbraw/zinc/45/88/17/169458817.db2.gz NGIMVPGMYWVCAE-JTQLQIEISA-N 0 0 164.204 2.244 50 0 AEAARN Oc1ccccc1-n1cccc1 105122 169459149 /nfs/dbraw/zinc/45/91/49/169459149.db2.gz NZABOAAWARHJSH-UHFFFAOYSA-N 0 0 159.188 2.183 50 0 in-vitro AEAARN Oc1ccccc1-c1ccncc1 34593587 169459260 /nfs/dbraw/zinc/45/92/60/169459260.db2.gz SEIUJHIHBPGGDJ-UHFFFAOYSA-N 0 0 171.199 2.454 50 0 AEAARN Oc1cccc2occc12 14982888 169459317 /nfs/dbraw/zinc/45/93/17/169459317.db2.gz CFBCZETZIPZOGW-UHFFFAOYSA-N 0 0 134.134 2.138 50 0 in-vitro AEAARN Oc1ccccc1CC1CC1 98180302 169459410 /nfs/dbraw/zinc/45/94/10/169459410.db2.gz OSSXBXCEVWBVFC-UHFFFAOYSA-N 0 0 148.205 2.345 50 0 AEAARN Oc1cnccc1-c1ccccc1 14982984 169460584 /nfs/dbraw/zinc/46/05/84/169460584.db2.gz SSLNVXAJNXCTNE-UHFFFAOYSA-N 0 0 171.199 2.454 50 0 in-vitro AEAARN Oc1cnc(Cl)c(Cl)c1 21981780 169460603 /nfs/dbraw/zinc/46/06/03/169460603.db2.gz GMHPKIGFTDRQBP-UHFFFAOYSA-N 0 0 163.991 2.094 50 0 in-vitro AEAARN Oc1cncc(Cc2ccccc2)c1 300972 169460959 /nfs/dbraw/zinc/46/09/59/169460959.db2.gz BBQJCGXVQMUHAR-UHFFFAOYSA-N 0 0 185.226 2.378 50 0 AEAARN Oc1cnc2ccsc2c1 51951684 169461318 /nfs/dbraw/zinc/46/13/18/169461318.db2.gz ZVIDGVLPNKUNTL-UHFFFAOYSA-N 0 0 151.190 2.002 50 0 AEAARN S=C(Nc1ccccc1)NC1CC1 1715595 169462428 /nfs/dbraw/zinc/46/24/28/169462428.db2.gz HMRHSMXFUQAWTJ-UHFFFAOYSA-N 0 0 192.287 2.135 50 0 AEAARN S=c1ccc(Cl)c[nH]1 5426296 169462729 /nfs/dbraw/zinc/46/27/29/169462729.db2.gz FNXPASNYGUMVGZ-UHFFFAOYSA-N 0 0 145.614 2.398 50 0 in-vitro AEAARN S=c1nc(-c2ccco2)cc[nH]1 172376 169462872 /nfs/dbraw/zinc/46/28/72/169462872.db2.gz YGXHXJRIPUVEGH-UHFFFAOYSA-N 0 0 178.216 2.399 50 0 AEAARN S=c1ccscc1 4823198 169463136 /nfs/dbraw/zinc/46/31/36/169463136.db2.gz PHTICVKXTBXWRX-UHFFFAOYSA-N 0 0 128.221 2.478 50 0 AEAARN S=C1N=NC(CCC2CCCC2)N1 100564220 169463676 /nfs/dbraw/zinc/46/36/76/169463676.db2.gz OMLBZEUZJCUBLC-UHFFFAOYSA-N 0 0 197.307 2.216 50 0 AEAARN c1cc(-c2nc3cc[nH]cc-3n2)ccn1 290037 169469756 /nfs/dbraw/zinc/46/97/56/169469756.db2.gz NEAHTABRXFKZGG-UHFFFAOYSA-N 0 0 196.213 2.020 50 0 AEAARN c1cc(-c2ccsc2)n[nH]1 141706 169470015 /nfs/dbraw/zinc/47/00/15/169470015.db2.gz UOAGMESLUAMTIP-UHFFFAOYSA-N 0 0 150.206 2.138 50 0 in-vitro AEAARN c1cc2c(cc1C1CC1)OCCO2 249670 169472261 /nfs/dbraw/zinc/47/22/61/169472261.db2.gz BMPBWMBFLXFGTP-UHFFFAOYSA-N 0 0 176.215 2.335 50 0 AEAARN c1cc2cc(C3CC3)cnc2[nH]1 91366418 169473153 /nfs/dbraw/zinc/47/31/53/169473153.db2.gz JSVGZEXTHLLLQF-UHFFFAOYSA-N 0 0 158.204 2.440 50 0 AEAARN c1ccc(-c2cnc3cnccn23)cc1 38540396 169473790 /nfs/dbraw/zinc/47/37/90/169473790.db2.gz QMSCCBWPBGOOGZ-UHFFFAOYSA-N 0 0 195.225 2.396 50 0 in-vitro AEAARN c1ccc(-c2ccncc2)nc1 1846500 169474363 /nfs/dbraw/zinc/47/43/63/169474363.db2.gz RMHQDKYZXJVCME-UHFFFAOYSA-N 0 0 156.188 2.144 50 0 in-vitro AEAARN c1cc2sccc2cn1 334174 169474424 /nfs/dbraw/zinc/47/44/24/169474424.db2.gz MKYRMMMSZSVIGD-UHFFFAOYSA-N 0 0 135.191 2.296 50 0 in-vitro AEAARN c1ccc(-c2cncnc2)cc1 331229 169474582 /nfs/dbraw/zinc/47/45/82/169474582.db2.gz LVXOXXGCJHYEOS-UHFFFAOYSA-N 0 0 156.188 2.144 50 0 AEAARN c1ccc(-c2cnn3cccnc23)cc1 90751536 169474631 /nfs/dbraw/zinc/47/46/31/169474631.db2.gz KJOHSRIBNZCJNM-UHFFFAOYSA-N 0 0 195.225 2.396 50 0 AEAARN c1ccc(-n2cnc3cnccc32)cc1 6400013 169474784 /nfs/dbraw/zinc/47/47/84/169474784.db2.gz CTOGPLXHZSSJBE-UHFFFAOYSA-N 0 0 195.225 2.421 50 0 in-vitro AEAARN c1ccc(-n2nc3ccccc3n2)cc1 353194 169474817 /nfs/dbraw/zinc/47/48/17/169474817.db2.gz XJRLKUOFBZMRBR-UHFFFAOYSA-N 0 0 195.225 2.421 50 0 AEAARN c1ccc(-c2nc3cc[nH]cc-3n2)nc1 5819379 169474826 /nfs/dbraw/zinc/47/48/26/169474826.db2.gz RCQLXXHLXWNHOU-UHFFFAOYSA-N 0 0 196.213 2.020 50 0 in-vivo AEAARN c1ccc(-c2nnc3n2CCCC3)cc1 1390844 169474838 /nfs/dbraw/zinc/47/48/38/169474838.db2.gz YAFWREOXXLJOQZ-UHFFFAOYSA-N 0 0 199.257 2.281 50 0 AEAARN c1ccc(-n2cccc2)cc1 1519708 169474998 /nfs/dbraw/zinc/47/49/98/169474998.db2.gz GEZGAZKEOUKLBR-UHFFFAOYSA-N 0 0 143.189 2.477 50 0 AEAARN c1ccc(-n2cnc3ccccc32)nc1 387472 169475123 /nfs/dbraw/zinc/47/51/23/169475123.db2.gz ZTJWSSVLQJKPTJ-UHFFFAOYSA-N 0 0 195.225 2.421 50 0 AEAARN c1ccc(-n2nnc3ccccc32)cc1 5948185 169475163 /nfs/dbraw/zinc/47/51/63/169475163.db2.gz ZBJLUVHQIPUCPM-UHFFFAOYSA-N 0 0 195.225 2.421 50 0 in-vitro AEAARN c1ccc(CNc2cncnc2)cc1 335967 169475973 /nfs/dbraw/zinc/47/59/73/169475973.db2.gz LDVQFOUALXZRJO-UHFFFAOYSA-N 0 0 185.230 2.089 50 0 in-vitro AEAARN c1ccc(N2CCCC2)cc1 1684529 169476289 /nfs/dbraw/zinc/47/62/89/169476289.db2.gz VDQQJMHXZCMNMU-UHFFFAOYSA-N 0 0 147.221 2.287 50 0 in-vitro AEAARN c1ccc(Oc2cccnn2)cc1 32211056 169476578 /nfs/dbraw/zinc/47/65/78/169476578.db2.gz FTXJUKILOHPHHB-UHFFFAOYSA-N 0 0 172.187 2.269 50 0 AEAARN c1ccc(Nc2nncs2)cc1 245038 169476947 /nfs/dbraw/zinc/47/69/47/169476947.db2.gz BHJAUMXRPZNJEI-UHFFFAOYSA-N 0 0 177.232 2.282 50 0 in-vitro AEAARN c1ccc(Nc2ccccn2)nc1 5594560 169477037 /nfs/dbraw/zinc/47/70/37/169477037.db2.gz HMMPCBAWTWYFLR-UHFFFAOYSA-N 0 0 171.203 2.220 50 0 in-vitro AEAARN c1ccc(SCc2cn[nH]n2)cc1 95562019 169477176 /nfs/dbraw/zinc/47/71/76/169477176.db2.gz IEHAAJNQHNAQBA-UHFFFAOYSA-N 0 0 191.259 2.097 50 0 in-vitro AEAARN c1ccc2c(-n3cccc3)n[nH]c2c1 1390571 169477448 /nfs/dbraw/zinc/47/74/48/169477448.db2.gz KURSLJLBWXNMKQ-UHFFFAOYSA-N 0 0 183.214 2.354 50 0 AEAARN c1ccc2[nH]c(NC3CC3)nc2c1 15423861 169477687 /nfs/dbraw/zinc/47/76/87/169477687.db2.gz MZCXDCXTVKIIGU-UHFFFAOYSA-N 0 0 173.219 2.137 50 0 AEAARN c1ccc2c(NCC3CC3)ncnc2c1 12951569 169477818 /nfs/dbraw/zinc/47/78/18/169477818.db2.gz DXKQBBGQJDMOOR-UHFFFAOYSA-N 0 0 199.257 2.452 50 0 AEAARN c1ccc2[nH]c(-c3cnccn3)nc2c1 1456631 169478319 /nfs/dbraw/zinc/47/83/19/169478319.db2.gz RUDHSKFULPGCLM-UHFFFAOYSA-N 0 0 196.213 2.020 50 0 AEAARN c1ccc2[nH]c([C@@H]3CCCO3)nc2c1 510216 169478337 /nfs/dbraw/zinc/47/83/37/169478337.db2.gz RMUBMKACPDZZPB-JTQLQIEISA-N 0 0 188.230 2.414 50 0 in-vitro AEAARN c1ccc2c(NC3CC3)ncnc2c1 11997252 169478425 /nfs/dbraw/zinc/47/84/25/169478425.db2.gz BXJXDUBWBHCCJQ-UHFFFAOYSA-N 0 0 185.230 2.204 50 0 AEAARN c1ccc2c(c1)C[C@@H](n1ccnc1)CN2 41671611 169478542 /nfs/dbraw/zinc/47/85/42/169478542.db2.gz VWTHZNXJNMCGAI-LLVKDONJSA-N 0 0 199.257 2.092 50 0 in-vitro AEAARN c1ccc2c(c1)CSCCN2 13516870 169478851 /nfs/dbraw/zinc/47/88/51/169478851.db2.gz IYXJNKJVUJDDPN-UHFFFAOYSA-N 0 0 165.261 2.345 50 0 AEAARN c1ccc2c(c1)CCc1c[nH]nc1-2 5286462 169478890 /nfs/dbraw/zinc/47/88/90/169478890.db2.gz IJZPDJZOELSEKV-UHFFFAOYSA-N 0 0 170.215 2.175 50 0 AEAARN c1ccc2c(c1)CCCN2 1706876 169478952 /nfs/dbraw/zinc/47/89/52/169478952.db2.gz LBUJPTNKIBCYBY-UHFFFAOYSA-N 0 0 133.194 2.045 50 0 in-vitro AEAARN c1ccc2c(c1)NCC21CC1 34370325 169479285 /nfs/dbraw/zinc/47/92/85/169479285.db2.gz HVUXNJRKIXTEJG-UHFFFAOYSA-N 0 0 145.205 2.144 50 0 in-vitro AEAARN c1ccc2c(c1)NCC21CCOCC1 71654934 169479567 /nfs/dbraw/zinc/47/95/67/169479567.db2.gz YIERQJCKUDMMMK-UHFFFAOYSA-N 0 0 189.258 2.160 50 0 in-vitro AEAARN c1ccc2c(c1)ncn2-n1cccc1 7736545 169479674 /nfs/dbraw/zinc/47/96/74/169479674.db2.gz YXUZNCVIODPKCM-UHFFFAOYSA-N 0 0 183.214 2.149 50 0 AEAARN c1ccc2nc(-c3cn[nH]c3)cnc2c1 1502384 169480819 /nfs/dbraw/zinc/48/08/19/169480819.db2.gz UNVWTRJAQMGBKQ-UHFFFAOYSA-N 0 0 196.213 2.020 50 0 in-vitro AEAARN c1ccc2cnccc2c1 896098 169480877 /nfs/dbraw/zinc/48/08/77/169480877.db2.gz AWJUIBRHMBBTKR-UHFFFAOYSA-N 0 0 129.162 2.235 50 0 endogenous,world AEAARN c1ccc2occc2c1 1591814 169480924 /nfs/dbraw/zinc/48/09/24/169480924.db2.gz IANQTJSKSUMEQM-UHFFFAOYSA-N 0 0 118.135 2.433 50 0 endogenous,world AEAARN c1ccn(-c2ccc3[nH]ncc3c2)c1 1519954 169481347 /nfs/dbraw/zinc/48/13/47/169481347.db2.gz NBMNIXINRYBMQW-UHFFFAOYSA-N 0 0 183.214 2.354 50 0 AEAARN c1ccn(-c2ccc3nccnc3c2)c1 5778534 169481738 /nfs/dbraw/zinc/48/17/38/169481738.db2.gz JOWZGJVWTLSDNC-UHFFFAOYSA-N 0 0 195.225 2.421 50 0 AEAARN c1cnc(NC2CCCCC2)nc1 21815230 169482155 /nfs/dbraw/zinc/48/21/55/169482155.db2.gz KJCZIGIPLGGJRT-UHFFFAOYSA-N 0 0 177.251 2.221 50 0 in-vitro AEAARN c1cnc2[nH]c(C3CC3)cc2c1 19346854 169483143 /nfs/dbraw/zinc/48/31/43/169483143.db2.gz IOCSCGNRPAICJD-UHFFFAOYSA-N 0 0 158.204 2.440 50 0 in-vitro AEAARN c1cnc2[nH]c(-c3ccncc3)nc2c1 12354761 169483447 /nfs/dbraw/zinc/48/34/47/169483447.db2.gz RGMLYYSJGMFNCA-UHFFFAOYSA-N 0 0 196.213 2.020 50 0 AEAARN c1cncc(-c2cn3ccccc3n2)c1 36459423 169483497 /nfs/dbraw/zinc/48/34/97/169483497.db2.gz YBNZGRQBHXFHQD-UHFFFAOYSA-N 0 0 195.225 2.396 50 0 AEAARN c1cncc(-c2nc3cccnc3[nH]2)c1 15781941 169483702 /nfs/dbraw/zinc/48/37/02/169483702.db2.gz NBPQDODRGWLFQS-UHFFFAOYSA-N 0 0 196.213 2.020 50 0 AEAARN c1csc(-c2ncc[nH]2)c1 389924 169484963 /nfs/dbraw/zinc/48/49/63/169484963.db2.gz UZLSJAUHCCPJMC-UHFFFAOYSA-N 0 0 150.206 2.138 50 0 in-vitro AEAARN c1coc(CO[C@H]2CCCCO2)c1 43214760 169485182 /nfs/dbraw/zinc/48/51/82/169485182.db2.gz MUOGSAVBYRDONO-JTQLQIEISA-N 0 0 182.219 2.323 50 0 AEAARN c1csc(-c2cnco2)c1 165268 169485267 /nfs/dbraw/zinc/48/52/67/169485267.db2.gz VGBKCFRTMPSJLX-UHFFFAOYSA-N 0 0 151.190 2.403 50 0 in-vitro AEAARN c1coc(CNc2nccs2)c1 16837383 169485323 /nfs/dbraw/zinc/48/53/23/169485323.db2.gz NMQMOLVKKJVZJZ-UHFFFAOYSA-N 0 0 180.232 2.348 50 0 in-vitro AEAARN c1csc(CNc2cnccn2)c1 37466946 169486405 /nfs/dbraw/zinc/48/64/05/169486405.db2.gz NMCGGOPZSXFOPA-UHFFFAOYSA-N 0 0 191.259 2.150 50 0 AEAARN c1n[nH]cc1C1CCCC1 66348695 169486857 /nfs/dbraw/zinc/48/68/57/169486857.db2.gz LZCWESDQKOJPRL-UHFFFAOYSA-N 0 0 136.198 2.067 50 0 AEAARN c1nc2c(s1)CCCC2 34136080 169487791 /nfs/dbraw/zinc/48/77/91/169487791.db2.gz RMFVVPBBEDMZQI-UHFFFAOYSA-N 0 0 139.223 2.022 50 0 AEAARN c1nn2cc(C3CCCC3)nc2s1 95884074 169491329 /nfs/dbraw/zinc/49/13/29/169491329.db2.gz OAHRLDRMSIYJLQ-UHFFFAOYSA-N 0 0 193.275 2.448 50 0 in-vitro AEAARN CCc1ccc(C=O)c(F)c1F 142403284 344012584 /nfs/dbraw/zinc/01/25/84/344012584.db2.gz XVNNVWRXBOWCMC-UHFFFAOYSA-N 0 0 170.158 2.340 50 0 AEAARN CC(C)(C)OC(=O)/C=C/C(F)(F)F 140521485 344000669 /nfs/dbraw/zinc/00/06/69/344000669.db2.gz AMBVAEUIRPBJOA-SNAWJCMRSA-N 0 0 196.168 2.447 50 0 AEAARN O=Cc1ccc(Br)cc1 39555 170990540 /nfs/dbraw/zinc/99/05/40/170990540.db2.gz ZRYZBQLXDKPBDU-UHFFFAOYSA-N 0 0 185.020 2.262 50 0 AEAARN CC(=O)Nc1ccccc1Cl 38614 170990637 /nfs/dbraw/zinc/99/06/37/170990637.db2.gz KNVQTRVKSOEHPU-UHFFFAOYSA-N 0 0 169.611 2.298 50 0 in-vitro AEAARN NC(=O)c1ccc2c3c(cccc13)CC2 52219 170990683 /nfs/dbraw/zinc/99/06/83/170990683.db2.gz FUVYWDASNAMECC-UHFFFAOYSA-N 0 0 197.237 2.037 50 0 AEAARN CC1(C)OC(=O)c2ccccc21 40073 170990719 /nfs/dbraw/zinc/99/07/19/170990719.db2.gz YFBZUWUJSCLVST-UHFFFAOYSA-N 0 0 162.188 2.092 50 0 AEAARN c1cc(CCc2ccncc2)ccn1 119918 170991393 /nfs/dbraw/zinc/99/13/93/170991393.db2.gz DQRKTVIJNCVZAX-UHFFFAOYSA-N 0 0 184.242 2.262 50 0 in-vitro AEAARN CNc1ccc(C(F)(F)F)cc1N 112270 170991635 /nfs/dbraw/zinc/99/16/35/170991635.db2.gz KWYSQBACVABOFL-UHFFFAOYSA-N 0 0 190.168 2.329 50 0 in-vitro AEAARN CC(C)c1ccccc1NN 88598 170991650 /nfs/dbraw/zinc/99/16/50/170991650.db2.gz AZVAJAXYAJWWDC-UHFFFAOYSA-N 0 0 150.225 2.096 50 0 in-vitro AEAARN COc1ccc2[nH]c(C)cc2c1 135257 170991669 /nfs/dbraw/zinc/99/16/69/170991669.db2.gz VSWGLJOQFUMFOQ-UHFFFAOYSA-N 0 0 161.204 2.485 50 0 in-vitro AEAARN O=Cc1ccccc1Br 157164 170992074 /nfs/dbraw/zinc/99/20/74/170992074.db2.gz NDOPHXWIAZIXPR-UHFFFAOYSA-N 0 0 185.020 2.262 50 0 in-vitro AEAARN C=Cc1ccccc1OC(C)=O 2576949 170992082 /nfs/dbraw/zinc/99/20/82/170992082.db2.gz WRPYDXWBHXAKPT-UHFFFAOYSA-N 0 0 162.188 2.255 50 0 in-vitro AEAARN CC(=O)Nc1c(F)cccc1Cl 166665 170992742 /nfs/dbraw/zinc/99/27/42/170992742.db2.gz RHQHRBFOTQDMPI-UHFFFAOYSA-N 0 0 187.601 2.438 50 0 AEAARN CCCc1nccs1 164546 170992831 /nfs/dbraw/zinc/99/28/31/170992831.db2.gz CMOIEFFAOUQJPS-UHFFFAOYSA-N 0 0 127.212 2.096 50 0 in-vitro AEAARN CC1(C)COC(c2ccc(F)cc2)=N1 193022 170992844 /nfs/dbraw/zinc/99/28/44/170992844.db2.gz GUWPOJDUVLSBQT-UHFFFAOYSA-N 0 0 193.221 2.381 50 0 AEAARN Oc1cccc(C(F)(F)F)c1 164582 170992863 /nfs/dbraw/zinc/99/28/63/170992863.db2.gz UGEJOEBBMPOJMT-UHFFFAOYSA-N 0 0 162.110 2.411 50 0 AEAARN CC(=O)Nc1cccc(C)c1C 163982 170992872 /nfs/dbraw/zinc/99/28/72/170992872.db2.gz SRSHEJADOPNDDF-UHFFFAOYSA-N 0 0 163.220 2.262 50 0 in-vitro AEAARN O=Cc1cccc(Cl)c1 164556 170992897 /nfs/dbraw/zinc/99/28/97/170992897.db2.gz SRWILAKSARHZPR-UHFFFAOYSA-N 0 0 140.569 2.153 50 0 in-vitro AEAARN NC(=O)c1cc(Cl)cc(Cl)c1 160559 170992941 /nfs/dbraw/zinc/99/29/41/170992941.db2.gz DELNZTRPJTUOIP-UHFFFAOYSA-N 0 0 190.029 2.092 50 0 in-vitro AEAARN C[S@@](=O)c1ccccc1Cl 161225 170992946 /nfs/dbraw/zinc/99/29/46/170992946.db2.gz JBBMLDVMKGVUIS-JTQLQIEISA-N 0 0 174.652 2.077 50 0 AEAARN NC(=O)c1cc(Cl)ccc1Cl 167263 170993042 /nfs/dbraw/zinc/99/30/42/170993042.db2.gz NMHJIYQWKWHDSX-UHFFFAOYSA-N 0 0 190.029 2.092 50 0 in-vitro AEAARN CN(C)c1nc2ccc(O)cc2s1 274145 170993701 /nfs/dbraw/zinc/99/37/01/170993701.db2.gz PTSXJPLARKXKFV-UHFFFAOYSA-N 0 0 194.259 2.068 50 0 in-vitro AEAARN Oc1cccc2c(O)cccc12 388550 170993879 /nfs/dbraw/zinc/99/38/79/170993879.db2.gz BOKGTLAJQHTOKE-UHFFFAOYSA-N 0 0 160.172 2.251 50 0 AEAARN COc1ccc2[nH]c(=S)[nH]c2c1 389869 170994938 /nfs/dbraw/zinc/99/49/38/170994938.db2.gz KOFBRZWVWJCLGM-UHFFFAOYSA-N 0 0 180.232 2.234 50 0 in-vitro AEAARN CCOC(=O)Cc1ccccc1C 407112 170995240 /nfs/dbraw/zinc/99/52/40/170995240.db2.gz HTDQOYWJDUMNHX-UHFFFAOYSA-N 0 0 178.231 2.101 50 0 in-vitro AEAARN CC(=O)Nc1cc(C)cc(C)c1 409850 170995352 /nfs/dbraw/zinc/99/53/52/170995352.db2.gz HFAYQHIHIBTMBI-UHFFFAOYSA-N 0 0 163.220 2.262 50 0 AEAARN CNc1ccc(Cl)cc1 407013 170995545 /nfs/dbraw/zinc/99/55/45/170995545.db2.gz XCEYKKJMLOFDSS-UHFFFAOYSA-N 0 0 141.601 2.382 50 0 in-vitro AEAARN Oc1ccc(Br)cc1F 409378 170995561 /nfs/dbraw/zinc/99/55/61/170995561.db2.gz RYVOZMPTISNBDB-UHFFFAOYSA-N 0 0 190.999 2.294 50 0 in-vitro AEAARN Cc1ccccc1C 968282 170995707 /nfs/dbraw/zinc/99/57/07/170995707.db2.gz CTQNGGLPUBDAKN-UHFFFAOYSA-N 0 0 106.168 2.303 50 0 biogenic,in-man AEAARN CC(=O)Nc1ccc2ncccc2c1 971210 170995775 /nfs/dbraw/zinc/99/57/75/170995775.db2.gz GJEUIVYGSBNNKW-UHFFFAOYSA-N 0 0 186.214 2.193 50 0 in-vitro AEAARN O=Cc1ccc(Cl)cc1 896325 170996276 /nfs/dbraw/zinc/99/62/76/170996276.db2.gz AVPYQKSLYISFPO-UHFFFAOYSA-N 0 0 140.569 2.153 50 0 in-vitro AEAARN COc1ccc2[nH]c(C=O)c(C)c2c1 873712 170996322 /nfs/dbraw/zinc/99/63/22/170996322.db2.gz HBQUHHXDJIUUIL-UHFFFAOYSA-N 0 0 189.214 2.297 50 0 in-vitro AEAARN Cc1ccc(Br)cn1 966674 170996327 /nfs/dbraw/zinc/99/63/27/170996327.db2.gz OFKWIQJLYCKDNY-UHFFFAOYSA-N 0 0 172.025 2.153 50 0 in-vitro AEAARN CC(=O)Nc1ccc2nc(C)oc2c1 1384484 170996798 /nfs/dbraw/zinc/99/67/98/170996798.db2.gz FPEWBBNQINQIOM-UHFFFAOYSA-N 0 0 190.202 2.095 50 0 AEAARN CCN1C(=O)CCCc2ccccc21 1386969 170996988 /nfs/dbraw/zinc/99/69/88/170996988.db2.gz ITDSBKHGQYOLGO-UHFFFAOYSA-N 0 0 189.258 2.376 50 0 AEAARN O=c1[nH]sc2cc(F)ccc12 1430590 170997182 /nfs/dbraw/zinc/99/71/82/170997182.db2.gz WLQRIPHXCTXOQC-UHFFFAOYSA-N 0 0 169.180 2.141 50 0 AEAARN Fc1cc(F)cc(-c2cn[nH]c2)c1 1503034 170997565 /nfs/dbraw/zinc/99/75/65/170997565.db2.gz KNSJJZKQRHFLRS-UHFFFAOYSA-N 0 0 180.157 2.355 50 0 AEAARN CC(C)C(=O)N(C(C)C)C(C)C 1566617 170997975 /nfs/dbraw/zinc/99/79/75/170997975.db2.gz QBBRHCGHMJKLIR-UHFFFAOYSA-N 0 0 171.284 2.288 50 0 AEAARN OCCCSCc1ccccc1 1596264 170998477 /nfs/dbraw/zinc/99/84/77/170998477.db2.gz JXKPOLNVTYFXSN-UHFFFAOYSA-N 0 0 182.288 2.302 50 0 in-vitro AEAARN CC(=O)CCCC(C)C 1671497 170999882 /nfs/dbraw/zinc/99/98/82/170999882.db2.gz DPLGXGDPPMLJHN-UHFFFAOYSA-N 0 0 128.215 2.402 50 0 AEAARN CC(=O)OCC1CCCCC1 1686422 171000111 /nfs/dbraw/zinc/00/01/11/171000111.db2.gz FXKHUBNHBYCRNH-UHFFFAOYSA-N 0 0 156.225 2.130 50 0 in-vitro AEAARN Cc1ccccc1C(C)(C)O 1685151 171000173 /nfs/dbraw/zinc/00/01/73/171000173.db2.gz UZRCLVBKYONQEI-UHFFFAOYSA-N 0 0 150.221 2.222 50 0 in-vitro AEAARN OCCSC1CCCCC1 1687467 171000368 /nfs/dbraw/zinc/00/03/68/171000368.db2.gz YXZOWAVBWUAUGP-UHFFFAOYSA-N 0 0 160.282 2.045 50 0 AEAARN C/C=C/C(=O)OCc1ccccc1 1684871 171000372 /nfs/dbraw/zinc/00/03/72/171000372.db2.gz NCPTYZLUYHXITE-QHHAFSJGSA-N 0 0 176.215 2.306 50 0 AEAARN CC(C)(C)C(=O)Cc1ccncc1 1675438 171000395 /nfs/dbraw/zinc/00/03/95/171000395.db2.gz LHLKBBIYRNFVSS-UHFFFAOYSA-N 0 0 177.247 2.239 50 0 in-vitro AEAARN CC(=O)OC/C=C/c1ccccc1 1677782 171000401 /nfs/dbraw/zinc/00/04/01/171000401.db2.gz WJSDHUCWMSHDCR-VMPITWQZSA-N 0 0 176.215 2.263 50 0 biogenic,in-vitro AEAARN Nc1ccc2[nH]c3ccc(N)cc3c2c1 1681598 171000515 /nfs/dbraw/zinc/00/05/15/171000515.db2.gz YCZUWQOJQGCZKG-UHFFFAOYSA-N 0 0 197.241 2.486 50 0 AEAARN CC(=O)CSc1ccccc1 1690590 171000739 /nfs/dbraw/zinc/00/07/39/171000739.db2.gz XREBEJBUPRGGTB-UHFFFAOYSA-N 0 0 166.245 2.368 50 0 in-vitro AEAARN [O-][n+]1ccc(Cl)c2ccccc21 1690102 171000891 /nfs/dbraw/zinc/00/08/91/171000891.db2.gz LRMGFEQLZDIREV-UHFFFAOYSA-N 0 0 179.606 2.127 50 0 AEAARN O=Cc1ccccc1Cl 1706909 171001573 /nfs/dbraw/zinc/00/15/73/171001573.db2.gz FPYUJUBAXZAQNL-UHFFFAOYSA-N 0 0 140.569 2.153 50 0 in-vitro AEAARN Nc1ccc(F)c(Cl)c1F 1706154 171001595 /nfs/dbraw/zinc/00/15/95/171001595.db2.gz BNTNWQPIBPBJOO-UHFFFAOYSA-N 0 0 163.554 2.200 50 0 in-vitro AEAARN Nc1ccc(F)cc1C(F)(F)F 1706171 171001609 /nfs/dbraw/zinc/00/16/09/171001609.db2.gz LRCQLCWUUBSUOY-UHFFFAOYSA-N 0 0 179.116 2.427 50 0 in-vitro AEAARN Oc1cccc2c1CC=CC2 1714644 171001622 /nfs/dbraw/zinc/00/16/22/171001622.db2.gz OAHLLHJOPUWLKW-UHFFFAOYSA-N 0 0 146.189 2.047 50 0 in-vitro AEAARN CC1(C)[C@@H]2C[C@H]1CCC2=O 1721659 171001856 /nfs/dbraw/zinc/00/18/56/171001856.db2.gz XZFDKWMYCUEKSS-RNFRBKRXSA-N 0 0 138.210 2.012 50 0 biogenic,in-vitro AEAARN OCCSc1ccccc1Cl 1737166 171001870 /nfs/dbraw/zinc/00/18/70/171001870.db2.gz WBNFYRVNKHYAMO-UHFFFAOYSA-N 0 0 188.679 2.424 50 0 AEAARN CC1(C)[C@H]2CCC(=O)[C@@H]1C2 1721658 171001893 /nfs/dbraw/zinc/00/18/93/171001893.db2.gz XZFDKWMYCUEKSS-BQBZGAKWSA-N 0 0 138.210 2.012 50 0 biogenic,in-vitro AEAARN O=c1ssc(Cl)c1Cl 1722340 171001920 /nfs/dbraw/zinc/00/19/20/171001920.db2.gz QGSRKGWCQSATCL-UHFFFAOYSA-N 0 0 187.072 2.477 50 0 endogenous,in-man AEAARN CC(C)=C1C=CC=C1 1719654 171002264 /nfs/dbraw/zinc/00/22/64/171002264.db2.gz WXACXMWYHXOSIX-UHFFFAOYSA-N 0 0 106.168 2.449 50 0 in-vitro AEAARN CC(=O)CSCc1ccco1 1746980 171002381 /nfs/dbraw/zinc/00/23/81/171002381.db2.gz WWWHLSMCOBIZNV-UHFFFAOYSA-N 0 0 170.233 2.102 50 0 AEAARN CC/C=C/CCCCO 1850198 171002582 /nfs/dbraw/zinc/00/25/82/171002582.db2.gz VDHRTASWKDTLER-ONEGZZNKSA-N 0 0 128.215 2.115 50 0 AEAARN OCCSc1ccc(Cl)cc1 1758966 171002842 /nfs/dbraw/zinc/00/28/42/171002842.db2.gz HHIWVLZQIJUIPJ-UHFFFAOYSA-N 0 0 188.679 2.424 50 0 in-vitro AEAARN CC(C)OC(=O)Cc1ccccc1 1849853 171002934 /nfs/dbraw/zinc/00/29/34/171002934.db2.gz SSMBXPJYHMZLOJ-UHFFFAOYSA-N 0 0 178.231 2.181 50 0 endogenous,in-man AEAARN CCSC(C)=S 1845619 171002986 /nfs/dbraw/zinc/00/29/86/171002986.db2.gz KCOPWUJJPSTRIZ-UHFFFAOYSA-N 0 0 120.242 2.087 50 0 AEAARN Oc1ccc(C(F)(F)F)cc1 1847459 171003045 /nfs/dbraw/zinc/00/30/45/171003045.db2.gz BAYGVMXZJBFEMB-UHFFFAOYSA-N 0 0 162.110 2.411 50 0 endogenous,world AEAARN C/C=C/C(=O)Nc1ccccc1F 1751222 171003064 /nfs/dbraw/zinc/00/30/64/171003064.db2.gz RIUFDWPQUPDDIX-GORDUTHDSA-N 0 0 179.194 2.340 50 0 AEAARN FC(F)=CC(F)(F)F 1845821 171003098 /nfs/dbraw/zinc/00/30/98/171003098.db2.gz QAERDLQYXMEHEB-UHFFFAOYSA-N 0 0 132.031 2.329 50 0 AEAARN C=Cc1ccccc1OC 1850962 171003220 /nfs/dbraw/zinc/00/32/20/171003220.db2.gz SFBTTWXNCQVIEC-UHFFFAOYSA-N 0 0 134.178 2.338 50 0 endogenous,in-man AEAARN CC/C=C/CCOC(=O)CC 2010170 171003288 /nfs/dbraw/zinc/00/32/88/171003288.db2.gz LGTLDEUQCOJGFP-AATRIKPKSA-N 0 0 156.225 2.296 50 0 AEAARN CCC/C=C/COC(=O)CC 2004617 171003482 /nfs/dbraw/zinc/00/34/82/171003482.db2.gz LPWKTEHEFDVAQS-VOTSOKGWSA-N 0 0 156.225 2.296 50 0 endogenous,in-man AEAARN Fc1cc(F)c(F)c(F)c1F 2022409 171003585 /nfs/dbraw/zinc/00/35/85/171003585.db2.gz WACNXHCZHTVBJM-UHFFFAOYSA-N 0 0 168.064 2.382 50 0 in-vitro AEAARN C/C=C(/C)Br 2019748 171003741 /nfs/dbraw/zinc/00/37/41/171003741.db2.gz UILZQFGKPHAAOU-ARJAWSKDSA-N 0 0 135.004 2.305 50 0 AEAARN C=Cc1cc(OC)c(O)c(OC)c1 2010767 171003765 /nfs/dbraw/zinc/00/37/65/171003765.db2.gz QHJGZUSJKGVMTF-UHFFFAOYSA-N 0 0 180.203 2.052 50 0 biogenic,in-vitro AEAARN CC/C=C/CC/C=C/CO 2012062 171003770 /nfs/dbraw/zinc/00/37/70/171003770.db2.gz AMXYRHBJZOVHOL-DYWGDJMRSA-N 0 0 140.226 2.281 50 0 biogenic,in-vitro AEAARN C=Cc1ccccc1C=O 2006166 171003772 /nfs/dbraw/zinc/00/37/72/171003772.db2.gz DHEJIZSVHGOKMJ-UHFFFAOYSA-N 0 0 132.162 2.142 50 0 in-vitro AEAARN CC/C=C/C/C=C/CCO 2002297 171003824 /nfs/dbraw/zinc/00/38/24/171003824.db2.gz PICGPEBVZGCYBV-FZWLCVONSA-N 0 0 140.226 2.281 50 0 AEAARN CC1(C)OC(=O)[C@@H](c2ccccc2)O1 2043336 171003896 /nfs/dbraw/zinc/00/38/96/171003896.db2.gz JKKLKPFEVGIRGI-SECBINFHSA-N 0 0 192.214 2.037 50 0 biogenic,in-vitro AEAARN CCSC(=O)N(CC)CC 2030968 171003907 /nfs/dbraw/zinc/00/39/07/171003907.db2.gz WARIWGPBHKPYON-UHFFFAOYSA-N 0 0 161.270 2.201 50 0 in-vitro AEAARN C[C@H]1CC[C@@H](C)C1 2036128 171004051 /nfs/dbraw/zinc/00/40/51/171004051.db2.gz XAZKFISIRYLAEE-KNVOCYPGSA-N 0 0 98.189 2.443 50 0 AEAARN CCCCc1ccc(C(N)=O)cc1 2030594 171004096 /nfs/dbraw/zinc/00/40/96/171004096.db2.gz KFINRIKJBULSTD-UHFFFAOYSA-N 0 0 177.247 2.128 50 0 AEAARN C[C@H]1CC1(C)C 2041696 171004128 /nfs/dbraw/zinc/00/41/28/171004128.db2.gz BXIIJPAVISPOGI-YFKPBYRVSA-N 0 0 84.162 2.052 50 0 AEAARN CNc1ccc(C)cc1 2034345 171004148 /nfs/dbraw/zinc/00/41/48/171004148.db2.gz QCIFLGSATTWUQJ-UHFFFAOYSA-N 0 0 121.183 2.037 50 0 in-vitro AEAARN S=C1CNc2ccccc21 2040477 171004228 /nfs/dbraw/zinc/00/42/28/171004228.db2.gz LYFRUBQVZGVXPR-UHFFFAOYSA-N 0 0 149.218 2.457 50 0 in-vitro AEAARN CN(C)c1nc2ccccc2s1 2038133 171004231 /nfs/dbraw/zinc/00/42/31/171004231.db2.gz RIHDPQKLSOXBOH-UHFFFAOYSA-N 0 0 178.260 2.362 50 0 AEAARN CC(C)c1ccccc1N 2031561 171004309 /nfs/dbraw/zinc/00/43/09/171004309.db2.gz YKOLZVXSPGIIBJ-UHFFFAOYSA-N 0 0 135.210 2.392 50 0 AEAARN CCCCCCC(=O)N(C)C 2039908 171004333 /nfs/dbraw/zinc/00/43/33/171004333.db2.gz YIPTXVFOZPQVLT-UHFFFAOYSA-N 0 0 157.257 2.045 50 0 in-vitro AEAARN CC(=O)CCC(C)C 2041073 171004443 /nfs/dbraw/zinc/00/44/43/171004443.db2.gz FFWSICBKRCICMR-UHFFFAOYSA-N 0 0 114.188 2.012 50 0 endogenous,in-man AEAARN O=C1C2CCCC1CCC2 2149504 171004602 /nfs/dbraw/zinc/00/46/02/171004602.db2.gz SKTMMSQPXGWCAP-UHFFFAOYSA-N 0 0 138.210 2.156 50 0 AEAARN CC(=O)Nc1cc(F)ccc1C 2168842 171004628 /nfs/dbraw/zinc/00/46/28/171004628.db2.gz OSXGBILCTZUOGO-UHFFFAOYSA-N 0 0 167.183 2.093 50 0 in-vitro AEAARN CC(C)(O)CCCCC(C)(C)O 2164077 171004709 /nfs/dbraw/zinc/00/47/09/171004709.db2.gz LZMSJLJRUYKOQD-UHFFFAOYSA-N 0 0 174.284 2.089 50 0 AEAARN O=Cc1ccccc1OC(F)(F)F 2168641 171004952 /nfs/dbraw/zinc/00/49/52/171004952.db2.gz CPHXLFKIUVVIOQ-UHFFFAOYSA-N 0 0 190.120 2.398 50 0 in-vitro AEAARN COc1ccc2[nH]ccc2c1OC 2348515 171004975 /nfs/dbraw/zinc/00/49/75/171004975.db2.gz XLORFNDUOILHCM-UHFFFAOYSA-N 0 0 177.203 2.185 50 0 in-vitro AEAARN OCCCSc1ccccc1 2172931 171004988 /nfs/dbraw/zinc/00/49/88/171004988.db2.gz FVEHGQLDHXJKER-UHFFFAOYSA-N 0 0 168.261 2.161 50 0 in-vitro AEAARN CC[C@@H](C)C(=O)C(C)C 2166515 171005000 /nfs/dbraw/zinc/00/50/00/171005000.db2.gz PZAPVPGZDHJUTO-SSDOTTSWSA-N 0 0 128.215 2.258 50 0 in-vitro AEAARN CC1(C)[C@H]2CC[C@@H](CO)[C@@H]1C2 2242637 171005089 /nfs/dbraw/zinc/00/50/89/171005089.db2.gz LDWAIHWGMRVEFR-CIUDSAMLSA-N 0 0 154.253 2.051 50 0 biogenic,in-vitro AEAARN Oc1cccc(Cl)c1F 2382265 171005328 /nfs/dbraw/zinc/00/53/28/171005328.db2.gz PCHPYNHSMSAJEU-UHFFFAOYSA-N 0 0 146.548 2.185 50 0 in-vitro AEAARN Oc1cccc(OC(F)(F)F)c1 2390049 171005331 /nfs/dbraw/zinc/00/53/31/171005331.db2.gz UWLJERQTLRORJN-UHFFFAOYSA-N 0 0 178.109 2.291 50 0 in-vitro AEAARN O=Cc1cccc(Br)c1 2504374 171005417 /nfs/dbraw/zinc/00/54/17/171005417.db2.gz SUISZCALMBHJQX-UHFFFAOYSA-N 0 0 185.020 2.262 50 0 in-vitro AEAARN Cc1ccc(Br)c(F)n1 2384010 171005421 /nfs/dbraw/zinc/00/54/21/171005421.db2.gz ZFXJNYKHLITMJY-UHFFFAOYSA-N 0 0 190.015 2.292 50 0 in-vitro AEAARN CC1(C)O[C@H](c2ccccc2)CC1=O 2464498 171005475 /nfs/dbraw/zinc/00/54/75/171005475.db2.gz BPOHJJWGUCBNFI-JTQLQIEISA-N 0 0 190.242 2.496 50 0 in-vitro AEAARN CNc1ccc(Br)cc1 2505869 171005498 /nfs/dbraw/zinc/00/54/98/171005498.db2.gz AYVPVDWQZAAZCM-UHFFFAOYSA-N 0 0 186.052 2.491 50 0 in-vitro AEAARN CC(=O)Nc1cc(Cl)c(C)cc1N 2505766 171005654 /nfs/dbraw/zinc/00/56/54/171005654.db2.gz VQQZAOUJOJMUSA-UHFFFAOYSA-N 0 0 198.653 2.189 50 0 AEAARN COc1ccccc1C(=O)C1CC1 2514264 171005907 /nfs/dbraw/zinc/00/59/07/171005907.db2.gz XOAIYFSKASLHHH-UHFFFAOYSA-N 0 0 176.215 2.288 50 0 AEAARN OCCSc1ccc(F)cc1F 2511124 171006029 /nfs/dbraw/zinc/00/60/29/171006029.db2.gz UVBHERCKIXORRQ-UHFFFAOYSA-N 0 0 190.214 2.049 50 0 AEAARN [S-]c1ccccc1C1=CCC[NH2+]1 2519012 171006041 /nfs/dbraw/zinc/00/60/41/171006041.db2.gz HMWZARBFLWKQFG-UHFFFAOYSA-N 0 0 177.272 2.310 50 0 AEAARN O=[N+]([O-])/C=C/c1ccc([O-])c(Cl)c1 2519263 171006076 /nfs/dbraw/zinc/00/60/76/171006076.db2.gz QCJDGHZPLSAQMQ-ONEGZZNKSA-N 0 0 199.593 2.293 50 0 AEAARN Oc1ccc(Br)c(F)c1 2510139 171006141 /nfs/dbraw/zinc/00/61/41/171006141.db2.gz MRQYTJXVULSNIS-UHFFFAOYSA-N 0 0 190.999 2.294 50 0 in-vitro AEAARN O=Cc1ccc(Cl)c(F)c1 2512519 171006145 /nfs/dbraw/zinc/00/61/45/171006145.db2.gz AZMDWRPTDCIFRD-UHFFFAOYSA-N 0 0 158.559 2.292 50 0 in-vitro AEAARN CCCCCCOC(=O)CC(C)=O 2522827 171006147 /nfs/dbraw/zinc/00/61/47/171006147.db2.gz QNZLAXONNWOLJY-UHFFFAOYSA-N 0 0 186.251 2.089 50 0 AEAARN Nc1ccc2c(O)cccc2c1 2522861 171006187 /nfs/dbraw/zinc/00/61/87/171006187.db2.gz QYFYIOWLBSPSDM-UHFFFAOYSA-N 0 0 159.188 2.128 50 0 in-vitro AEAARN c1cnc2[nH]c3c(c2c1)CCCC3 2525024 171006216 /nfs/dbraw/zinc/00/62/16/171006216.db2.gz XHIYUWFLVSLVBJ-UHFFFAOYSA-N 0 0 172.231 2.442 50 0 AEAARN Cc1ccnc(Br)c1F 2526712 171006229 /nfs/dbraw/zinc/00/62/29/171006229.db2.gz XEYHVDSBHMACII-UHFFFAOYSA-N 0 0 190.015 2.292 50 0 in-vitro AEAARN Nc1ccc(F)c(Br)c1 2510756 171006281 /nfs/dbraw/zinc/00/62/81/171006281.db2.gz KOWPUNQBGWIERF-UHFFFAOYSA-N 0 0 190.015 2.170 50 0 in-vitro AEAARN OCCSc1cccc(Cl)c1 2511071 171006283 /nfs/dbraw/zinc/00/62/83/171006283.db2.gz DIQOFIWQLPICQJ-UHFFFAOYSA-N 0 0 188.679 2.424 50 0 AEAARN CC(=O)OC(=C(F)F)C(F)(F)F 2525508 171006289 /nfs/dbraw/zinc/00/62/89/171006289.db2.gz WNCIZRLPJSFMAU-UHFFFAOYSA-N 0 0 190.067 2.220 50 0 AEAARN Fc1cc(Cl)cnc1F 2525803 171006353 /nfs/dbraw/zinc/00/63/53/171006353.db2.gz PERMDYZFNQIKBL-UHFFFAOYSA-N 0 0 149.527 2.013 50 0 in-vitro AEAARN Cc1ccnc(Cl)c1F 2526721 171006398 /nfs/dbraw/zinc/00/63/98/171006398.db2.gz JQMSTSHOZJFYKE-UHFFFAOYSA-N 0 0 145.564 2.183 50 0 in-vitro AEAARN O=Cc1cccc2cnccc12 2530025 171006791 /nfs/dbraw/zinc/00/67/91/171006791.db2.gz ILRSABOCKMOFGW-UHFFFAOYSA-N 0 0 157.172 2.047 50 0 in-vitro AEAARN Cn1nccc1CNc1ccccc1 2536373 171006811 /nfs/dbraw/zinc/00/68/11/171006811.db2.gz APRSRPUPPLWYJQ-UHFFFAOYSA-N 0 0 187.246 2.032 50 0 AEAARN CCOC(=N)C(Cl)(Cl)Cl 2545305 171006914 /nfs/dbraw/zinc/00/69/14/171006914.db2.gz JOSSZRPXOBWRQT-UHFFFAOYSA-N 0 0 190.457 2.370 50 0 AEAARN Fc1cc(F)cc(-c2cc[nH]n2)c1 2548515 171007012 /nfs/dbraw/zinc/00/70/12/171007012.db2.gz BQKVDGFQKMRCGT-UHFFFAOYSA-N 0 0 180.157 2.355 50 0 AEAARN Fc1cc(C(F)(F)F)cnc1F 2540285 171007034 /nfs/dbraw/zinc/00/70/34/171007034.db2.gz XIFCGIKPAAZFFS-UHFFFAOYSA-N 0 0 183.079 2.379 50 0 in-vitro AEAARN Nc1ccc(F)cc1OC(F)F 2537714 171007045 /nfs/dbraw/zinc/00/70/45/171007045.db2.gz YNDSRZNRALJMIX-UHFFFAOYSA-N 0 0 177.125 2.009 50 0 in-vitro AEAARN O=Cc1cccc(OC(F)F)c1 2560126 171007260 /nfs/dbraw/zinc/00/72/60/171007260.db2.gz HFIUSWPRDIPIPN-UHFFFAOYSA-N 0 0 172.130 2.101 50 0 in-vitro AEAARN OCCCc1c[nH]c2ccccc12 2560380 171007335 /nfs/dbraw/zinc/00/73/35/171007335.db2.gz LYPSVQXMCZIRGP-UHFFFAOYSA-N 0 0 175.231 2.093 50 0 in-vitro AEAARN NC(=O)c1ccc(-c2ccccc2)cc1 2566182 171007354 /nfs/dbraw/zinc/00/73/54/171007354.db2.gz LUQVCHRDAGWYMG-UHFFFAOYSA-N 0 0 197.237 2.453 50 0 in-vitro AEAARN C=Cc1ccccc1F 2560388 171007619 /nfs/dbraw/zinc/00/76/19/171007619.db2.gz YNQXOOPPJWSXMW-UHFFFAOYSA-N 0 0 122.142 2.469 50 0 in-vitro AEAARN CCCCCCOC 2560611 171007651 /nfs/dbraw/zinc/00/76/51/171007651.db2.gz ICBJCVRQDSQPGI-UHFFFAOYSA-N 0 0 116.204 2.213 50 0 endogenous,in-man AEAARN CC1(C)COC(C)(C)C1 2560517 171007678 /nfs/dbraw/zinc/00/76/78/171007678.db2.gz FIDGQQIVMWAIAD-UHFFFAOYSA-N 0 0 128.215 2.212 50 0 AEAARN O=C1CCSc2sccc21 2575296 171007827 /nfs/dbraw/zinc/00/78/27/171007827.db2.gz QHIWYFNTGCSHTG-UHFFFAOYSA-N 0 0 170.258 2.427 50 0 AEAARN CC(=O)CCC(=O)c1ccccc1 2575259 171007832 /nfs/dbraw/zinc/00/78/32/171007832.db2.gz RBLXWIPBPPVLPU-UHFFFAOYSA-N 0 0 176.215 2.239 50 0 AEAARN CC(=O)Nc1ccc(C(C)=O)c(C)c1 2579288 171007836 /nfs/dbraw/zinc/00/78/36/171007836.db2.gz PTARWPNYVATTDE-UHFFFAOYSA-N 0 0 191.230 2.156 50 0 in-vitro AEAARN c1csc(C2=NCCC2)c1 2577510 171007857 /nfs/dbraw/zinc/00/78/57/171007857.db2.gz LOVPHNWWHPFNOB-UHFFFAOYSA-N 0 0 151.234 2.331 50 0 in-vitro AEAARN C/C=C/C(F)(F)F 2572172 171007878 /nfs/dbraw/zinc/00/78/78/171007878.db2.gz ICTYZHTZZOUENE-NSCUHMNNSA-N 0 0 110.078 2.125 50 0 AEAARN CC(C)c1cccc(NN)c1 2572337 171007902 /nfs/dbraw/zinc/00/79/02/171007902.db2.gz HUODPXFNUJUNHR-UHFFFAOYSA-N 0 0 150.225 2.096 50 0 in-vitro AEAARN O=Cc1cccn1-c1cccc(F)c1 2582735 171007928 /nfs/dbraw/zinc/00/79/28/171007928.db2.gz MGWQOOSAUWCOOU-UHFFFAOYSA-N 0 0 189.189 2.429 50 0 in-vitro AEAARN Fc1cc(F)c2[nH]ccc2c1 2572575 171008022 /nfs/dbraw/zinc/00/80/22/171008022.db2.gz WZPOGQRJXZGSMH-UHFFFAOYSA-N 0 0 153.131 2.446 50 0 in-vitro AEAARN CC(C)c1cccc(N)c1 2575261 171008090 /nfs/dbraw/zinc/00/80/90/171008090.db2.gz XCCNRBCNYGWTQX-UHFFFAOYSA-N 0 0 135.210 2.392 50 0 in-vitro AEAARN CCOC(=O)Cc1cc(C)cc(C)c1 2572176 171008152 /nfs/dbraw/zinc/00/81/52/171008152.db2.gz ZGLFZLKBBSUQPS-UHFFFAOYSA-N 0 0 192.258 2.409 50 0 AEAARN O=Cc1cccn1-c1ccc(F)cc1 2582739 171008166 /nfs/dbraw/zinc/00/81/66/171008166.db2.gz JDANDWLVCIKGCA-UHFFFAOYSA-N 0 0 189.189 2.429 50 0 in-vitro AEAARN O=c1[nH]sc2ccccc12 2581983 171008191 /nfs/dbraw/zinc/00/81/91/171008191.db2.gz DMSMPAJRVJJAGA-UHFFFAOYSA-N 0 0 151.190 2.002 50 0 endogenous,in-man AEAARN CC(C)=C(Cl)N(C)C 2570096 171008373 /nfs/dbraw/zinc/00/83/73/171008373.db2.gz GQIRIWDEZSKOCN-UHFFFAOYSA-N 0 0 133.622 2.038 50 0 AEAARN Fc1cc(F)c2cc[nH]c2c1 2572573 171008383 /nfs/dbraw/zinc/00/83/83/171008383.db2.gz MHICCULQVCEWFH-UHFFFAOYSA-N 0 0 153.131 2.446 50 0 in-vitro AEAARN Oc1ccc(F)c(Br)c1 2580752 171008388 /nfs/dbraw/zinc/00/83/88/171008388.db2.gz QWTULQLVGNZMLF-UHFFFAOYSA-N 0 0 190.999 2.294 50 0 in-vitro AEAARN Fc1cc(Cl)c(F)nc1F 2585567 171008568 /nfs/dbraw/zinc/00/85/68/171008568.db2.gz OROKHXKJSDPRET-UHFFFAOYSA-N 0 0 167.517 2.152 50 0 in-vitro AEAARN O=C(/C=C/c1cccs1)NC1CC1 2621785 171008674 /nfs/dbraw/zinc/00/86/74/171008674.db2.gz WUKRWUFGDTZLJP-AATRIKPKSA-N 0 0 193.271 2.040 50 0 AEAARN O=Cc1ccccc1N1CCCC1 2643975 171008714 /nfs/dbraw/zinc/00/87/14/171008714.db2.gz QJHUKBIDTDKVSL-UHFFFAOYSA-N 0 0 175.231 2.099 50 0 in-vitro AEAARN O=Cc1cccc(OC(F)(F)F)c1 2584326 171008732 /nfs/dbraw/zinc/00/87/32/171008732.db2.gz FQEVHRCPXFKJHF-UHFFFAOYSA-N 0 0 190.120 2.398 50 0 in-vitro AEAARN O=c1cc(-c2ccccc2)[nH]o1 2774749 171008814 /nfs/dbraw/zinc/00/88/14/171008814.db2.gz LTZXORXEHPKYKI-UHFFFAOYSA-N 0 0 161.160 2.047 50 0 AEAARN NC(=O)c1ccc(-c2ccccc2)o1 3434851 171009039 /nfs/dbraw/zinc/00/90/39/171009039.db2.gz ZNMIEYHOIRLLES-UHFFFAOYSA-N 0 0 187.198 2.046 50 0 AEAARN CCCCc1c(C)nc(N)nc1Cl 3164301 171009236 /nfs/dbraw/zinc/00/92/36/171009236.db2.gz OJSWAIOKPQDUQY-UHFFFAOYSA-N 0 0 199.685 2.363 50 0 AEAARN CC(=O)Nc1cc(C)c(C)s1 3293368 171009256 /nfs/dbraw/zinc/00/92/56/171009256.db2.gz CPTWNJFKDSOTAR-UHFFFAOYSA-N 0 0 169.249 2.323 50 0 AEAARN CN1CCc2[nH]c3ccccc3c2C1 3164285 171009390 /nfs/dbraw/zinc/00/93/90/171009390.db2.gz FYHWPFXPFFPQRT-UHFFFAOYSA-N 0 0 186.258 2.156 50 0 biogenic,in-vitro AEAARN 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O=c1c2c([nH]c3ccccc13)CCCC2 8579105 171021010 /nfs/dbraw/zinc/02/10/10/171021010.db2.gz CVEXTAUZJWYDJX-UHFFFAOYSA-N 0 0 199.253 2.407 50 0 AEAARN CC(C)c1ccccn1 8294975 171021315 /nfs/dbraw/zinc/02/13/15/171021315.db2.gz PFYPDUUXDADWKC-UHFFFAOYSA-N 0 0 121.183 2.205 50 0 in-vitro AEAARN FC(Cl)(Cl)Cl 8214698 171021353 /nfs/dbraw/zinc/02/13/53/171021353.db2.gz CYRMSUTZVYGINF-UHFFFAOYSA-N 0 0 137.368 2.284 50 0 in-man AEAARN FC(F)(F)c1nccc(Cl)n1 8700946 171021710 /nfs/dbraw/zinc/02/17/10/171021710.db2.gz OVEGSCLVOXWLIV-UHFFFAOYSA-N 0 0 182.532 2.149 50 0 AEAARN O=C(OC1CCCC1)C(F)(F)F 8698366 171021814 /nfs/dbraw/zinc/02/18/14/171021814.db2.gz QCONYJQZFUESJD-UHFFFAOYSA-N 0 0 182.141 2.035 50 0 in-vitro AEAARN CNc1ccc(Cl)cc1C(=O)OC 8731281 171021857 /nfs/dbraw/zinc/02/18/57/171021857.db2.gz ZXWPYEIFGVQZDK-UHFFFAOYSA-N 0 0 199.637 2.168 50 0 AEAARN O=c1c2c([nH]c3ccccc13)CCC2 8700870 171022029 /nfs/dbraw/zinc/02/20/29/171022029.db2.gz XVCUDDRLBYJVEU-UHFFFAOYSA-N 0 0 185.226 2.017 50 0 AEAARN 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14985684 171028883 /nfs/dbraw/zinc/02/88/83/171028883.db2.gz IRXFHLHFJHIJTO-UHFFFAOYSA-N 0 0 197.035 2.325 50 0 in-vitro AEAARN O=c1cc(-c2ccccc2)cc[nH]1 14982982 171029159 /nfs/dbraw/zinc/02/91/59/171029159.db2.gz DNUDULSSNHKPHP-UHFFFAOYSA-N 0 0 171.199 2.042 50 0 in-vitro AEAARN COC(=O)c1c(C)cccc1C 15119462 171029234 /nfs/dbraw/zinc/02/92/34/171029234.db2.gz XJMULMWDHLJUKP-UHFFFAOYSA-N 0 0 164.204 2.090 50 0 in-vitro AEAARN O=Cc1cccc2ccncc12 14983099 171029258 /nfs/dbraw/zinc/02/92/58/171029258.db2.gz KPYBESJNSLIHRF-UHFFFAOYSA-N 0 0 157.172 2.047 50 0 in-vitro AEAARN Brc1ccc2[nH]ccc2n1 14986039 171029275 /nfs/dbraw/zinc/02/92/75/171029275.db2.gz KJTANNMEOBCHKP-UHFFFAOYSA-N 0 0 197.035 2.325 50 0 in-vitro AEAARN CC(=O)Nc1cccc2cnccc12 15781148 171029451 /nfs/dbraw/zinc/02/94/51/171029451.db2.gz FZICVXWYDXOFAW-UHFFFAOYSA-N 0 0 186.214 2.193 50 0 in-vitro AEAARN Oc1cccc(C(F)F)c1 15441916 171029599 /nfs/dbraw/zinc/02/95/99/171029599.db2.gz YURSDTIXPRXFRX-UHFFFAOYSA-N 0 0 144.120 2.330 50 0 in-vitro AEAARN Fc1ccc(C2OCCO2)cc1F 15442952 171029683 /nfs/dbraw/zinc/02/96/83/171029683.db2.gz JDIKHNSLOQHKLX-UHFFFAOYSA-N 0 0 186.157 2.010 50 0 AEAARN [O-][n+]1ccccc1CCc1ccccc1 15768106 171029713 /nfs/dbraw/zinc/02/97/13/171029713.db2.gz UUKOXYRDCFRTDZ-UHFFFAOYSA-N 0 0 199.253 2.105 50 0 AEAARN O=c1[nH]oc2cc(Cl)ccc12 15923721 171029742 /nfs/dbraw/zinc/02/97/42/171029742.db2.gz SJAPSPJRTQCDNO-UHFFFAOYSA-N 0 0 169.567 2.187 50 0 in-vitro AEAARN S=c1nc(-c2cccs2)cc[nH]1 15924231 171029949 /nfs/dbraw/zinc/02/99/49/171029949.db2.gz IPUPBWKUWAKTQL-UHFFFAOYSA-N 0 0 194.284 2.494 50 0 AEAARN COc1ccc2c(=S)[nH]cnc2c1 15780608 171029972 /nfs/dbraw/zinc/02/99/72/171029972.db2.gz LOZCQPRGAVRJND-UHFFFAOYSA-N 0 0 192.243 2.301 50 0 AEAARN Cc1ccnc(Br)c1C 15781499 171029987 /nfs/dbraw/zinc/02/99/87/171029987.db2.gz MUTMUJVXPZWDPY-UHFFFAOYSA-N 0 0 186.052 2.461 50 0 AEAARN Oc1cccc(Br)c1F 16158469 171030438 /nfs/dbraw/zinc/03/04/38/171030438.db2.gz MEZFCUMYQXLFOV-UHFFFAOYSA-N 0 0 190.999 2.294 50 0 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COC/C=C/c1ccc(O)c(OC)c1 33832528 171184126 /nfs/dbraw/zinc/18/41/26/171184126.db2.gz SBENKNZHVXGNTP-ONEGZZNKSA-N 0 0 194.230 2.060 50 0 biogenic,in-vitro AEAARN CN(C)C(=O)CCCc1cccs1 58281698 171184949 /nfs/dbraw/zinc/18/49/49/171184949.db2.gz SLHQTKVAFZYEFO-UHFFFAOYSA-N 0 0 197.303 2.159 50 0 AEAARN COC1=NC(C)=CC=CCC1 95892793 171185822 /nfs/dbraw/zinc/18/58/22/171185822.db2.gz QIOFFSPNKKRTBT-UHFFFAOYSA-N 0 0 151.209 2.285 50 0 AEAARN Cc1ccc2[nH]c3cc[nH]c(=O)c3c2c1 238493456 171186770 /nfs/dbraw/zinc/18/67/70/171186770.db2.gz YFELRUOENLKRRO-UHFFFAOYSA-N 0 0 198.225 2.318 50 0 AEAARN O=c1[nH]cc(F)c2ccccc12 253534044 171187488 /nfs/dbraw/zinc/18/74/88/171187488.db2.gz XUTQWYYUPAMYGV-UHFFFAOYSA-N 0 0 163.151 2.080 50 0 AEAARN OC[C@@H]1C[C@@H]2[C@H]3CC[C@H](C3)[C@H]2C1 247651369 171187502 /nfs/dbraw/zinc/18/75/02/171187502.db2.gz NJKIJYKRBHGRME-RCZSTQMZSA-N 0 0 166.264 2.051 50 0 AEAARN COC(=O)c1c(C)cc(F)cc1F 263623860 171188119 /nfs/dbraw/zinc/18/81/19/171188119.db2.gz LJUVVRGAWFGIRE-UHFFFAOYSA-N 0 0 186.157 2.060 50 0 AEAARN NC(=O)c1cc2cccc(F)c2s1 263624877 171188138 /nfs/dbraw/zinc/18/81/38/171188138.db2.gz UVVSBKOAYRSIBP-UHFFFAOYSA-N 0 0 195.218 2.139 50 0 AEAARN C=Cc1c(OC)cc(C=O)cc1OC 263625009 171188228 /nfs/dbraw/zinc/18/82/28/171188228.db2.gz VZXGZZBVHDSQKN-UHFFFAOYSA-N 0 0 192.214 2.159 50 0 AEAARN COc1nc(C)[nH]c1-c1ccccc1 299805522 171188275 /nfs/dbraw/zinc/18/82/75/171188275.db2.gz SCLLCUKGATWRHZ-UHFFFAOYSA-N 0 0 188.230 2.394 50 0 AEAARN Oc1ccc(C(F)(F)F)[nH]c1=S 263625005 171188377 /nfs/dbraw/zinc/18/83/77/171188377.db2.gz VZJVCOSEJPDZQI-UHFFFAOYSA-N 0 0 195.165 2.095 50 0 AEAARN CC(=O)OC1CCC=CCC1 39309927 171188983 /nfs/dbraw/zinc/18/89/83/171188983.db2.gz JYKJRDZRIBJUAL-UHFFFAOYSA-N 0 0 154.209 2.048 50 0 AEAARN CC1(C)COC(c2cccc(F)c2)=N1 39245363 171189037 /nfs/dbraw/zinc/18/90/37/171189037.db2.gz WRFCJLBPEINJNJ-UHFFFAOYSA-N 0 0 193.221 2.381 50 0 AEAARN ClC1(Cl)[C@H]2CCCCO[C@@H]21 43214653 171189277 /nfs/dbraw/zinc/18/92/77/171189277.db2.gz QTLJITRFMRCOFC-WDSKDSINSA-N 0 0 181.062 2.359 50 0 AEAARN C/C=C/CCCCCO 39383362 171189314 /nfs/dbraw/zinc/18/93/14/171189314.db2.gz SHPVOXFREBUEHB-NSCUHMNNSA-N 0 0 128.215 2.115 50 0 AEAARN ClC1(Cl)[C@@H]2CCCCO[C@H]21 43214650 171189445 /nfs/dbraw/zinc/18/94/45/171189445.db2.gz QTLJITRFMRCOFC-PHDIDXHHSA-N 0 0 181.062 2.359 50 0 AEAARN ClC1(Cl)[C@H]2OCCCC[C@H]21 43214651 171189515 /nfs/dbraw/zinc/18/95/15/171189515.db2.gz QTLJITRFMRCOFC-RITPCOANSA-N 0 0 181.062 2.359 50 0 AEAARN ClC1(Cl)[C@H]2CCCCO[C@H]21 43214652 171189526 /nfs/dbraw/zinc/18/95/26/171189526.db2.gz QTLJITRFMRCOFC-NTSWFWBYSA-N 0 0 181.062 2.359 50 0 AEAARN CN1CCCCc2ccccc21 39437018 171189764 /nfs/dbraw/zinc/18/97/64/171189764.db2.gz KEJQKTQXDVDOQS-UHFFFAOYSA-N 0 0 161.248 2.459 50 0 AEAARN ClC1(Cl)[C@H]2CCOCC[C@H]21 43761633 171190005 /nfs/dbraw/zinc/19/00/05/171190005.db2.gz AEHPBLVTSPOJLZ-OLQVQODUSA-N 0 0 181.062 2.217 50 0 AEAARN Cc1ccccc1C1OCCO1 44227451 171190084 /nfs/dbraw/zinc/19/00/84/171190084.db2.gz RBJSDDLCKLEMTR-UHFFFAOYSA-N 0 0 164.204 2.040 50 0 AEAARN Oc1ccc(Cc2ccccn2)cc1 32222574 171190511 /nfs/dbraw/zinc/19/05/11/171190511.db2.gz FYKBHPFNYWJDFQ-UHFFFAOYSA-N 0 0 185.226 2.378 50 0 AEAARN O=[N+]([O-])/C(F)=C/c1ccccc1 306145856 171191230 /nfs/dbraw/zinc/19/12/30/171191230.db2.gz SNXHTJDNPHNUGR-SOFGYWHQSA-N 0 0 167.139 2.231 50 0 AEAARN CC/C=C\CC/C=C/CO 12405129 171192704 /nfs/dbraw/zinc/19/27/04/171192704.db2.gz AMXYRHBJZOVHOL-ODYTWBPASA-N 0 0 140.226 2.281 50 0 in-vitro AEAARN CC(C)OC(=O)C1CCCC1 32216716 171192856 /nfs/dbraw/zinc/19/28/56/171192856.db2.gz KDEHXGMNPBCMKK-UHFFFAOYSA-N 0 0 156.225 2.128 50 0 AEAARN COc1ccc2c(C)c[nH]c2c1 1869945 171213507 /nfs/dbraw/zinc/21/35/07/171213507.db2.gz LSMGVUHULSBVAW-UHFFFAOYSA-N 0 0 161.204 2.485 50 0 AEAARN OC1(c2c(F)cccc2Cl)CC1 54346704 171195776 /nfs/dbraw/zinc/19/57/76/171195776.db2.gz NICQKYAORFWDGI-UHFFFAOYSA-N 0 0 186.613 2.461 50 0 AEAARN Oc1ccc(Cl)cc1-c1cc[nH]n1 91684260 171196879 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1605530 171207596 /nfs/dbraw/zinc/20/75/96/171207596.db2.gz HGYJADMDWCVAIY-UHFFFAOYSA-N 0 0 180.247 2.181 50 0 AEAARN CC(=O)C[C@H](C)C(F)(F)F 2172945 171207789 /nfs/dbraw/zinc/20/77/89/171207789.db2.gz HKQSMEFTQUDYKY-BYPYZUCNSA-N 0 0 154.131 2.164 50 0 AEAARN CC(=O)C[C@@H](C)C(F)(F)F 2172946 171207815 /nfs/dbraw/zinc/20/78/15/171207815.db2.gz HKQSMEFTQUDYKY-SCSAIBSYSA-N 0 0 154.131 2.164 50 0 AEAARN CC(=O)Nc1cc(C(C)=O)ccc1C 2165377 171208068 /nfs/dbraw/zinc/20/80/68/171208068.db2.gz RDJDCGIJXKDWIR-UHFFFAOYSA-N 0 0 191.230 2.156 50 0 AEAARN COc1ccc2c(Cl)noc2c1 34745835 171212735 /nfs/dbraw/zinc/21/27/35/171212735.db2.gz WPEIANAOXQFSGV-UHFFFAOYSA-N 0 0 183.594 2.490 50 0 AEAARN CC(C)C(=O)CCC(=O)C(C)C 114239624 171213019 /nfs/dbraw/zinc/21/30/19/171213019.db2.gz AYNYXNUAKHOIIF-UHFFFAOYSA-N 0 0 170.252 2.217 50 0 AEAARN CC(C)(C)C 2040556 171214857 /nfs/dbraw/zinc/21/48/57/171214857.db2.gz CRSOQBOWXPBRES-UHFFFAOYSA-N 0 0 72.151 2.052 50 0 in-vitro AEAARN CC(C)=C(C)C 1699369 171214863 /nfs/dbraw/zinc/21/48/63/171214863.db2.gz WGLLSSPDPJPLOR-UHFFFAOYSA-N 0 0 84.162 2.363 50 0 in-vitro AEAARN CC(C)(O)C(Cl)(Cl)Cl 1482005 171215182 /nfs/dbraw/zinc/21/51/82/171215182.db2.gz OSASVXMJTNOKOY-UHFFFAOYSA-N 0 0 177.458 2.128 50 0 world AEAARN COc1ccc2c(C)cc(=O)oc2c1 58049 171215365 /nfs/dbraw/zinc/21/53/65/171215365.db2.gz UDFPKNSWSYBIHO-UHFFFAOYSA-N 0 0 190.198 2.110 50 0 biogenic,in-vitro AEAARN CC(=O)c1ccc(C)s1 2146674 171215408 /nfs/dbraw/zinc/21/54/08/171215408.db2.gz YOSDTJYMDAEEAZ-UHFFFAOYSA-N 0 0 140.207 2.259 50 0 endogenous,in-man AEAARN c1cncc(C2=NCCCC2)c1 14722833 171215863 /nfs/dbraw/zinc/21/58/63/171215863.db2.gz AUBPMADJYNSPOA-UHFFFAOYSA-N 0 0 160.220 2.055 50 0 biogenic,in-vitro AEAARN Fc1ccc(C(F)(F)F)nc1F 36533689 171216891 /nfs/dbraw/zinc/21/68/91/171216891.db2.gz RMLBNMVDMAZSKR-UHFFFAOYSA-N 0 0 183.079 2.379 50 0 AEAARN Cc1ccccc1CC(=O)NC(C)C 40161992 171217413 /nfs/dbraw/zinc/21/74/13/171217413.db2.gz CTYHUYROCJHDID-UHFFFAOYSA-N 0 0 191.274 2.062 50 0 AEAARN C/C=C\CCC 49952253 171218375 /nfs/dbraw/zinc/21/83/75/171218375.db2.gz RYPKRALMXUUNKS-HYXAFXHYSA-N 0 0 84.162 2.363 50 0 in-vitro AEAARN O=Cc1cccc(F)c1OC(F)F 47203350 171218570 /nfs/dbraw/zinc/21/85/70/171218570.db2.gz SDMYWJXFURSRNC-UHFFFAOYSA-N 0 0 190.120 2.240 50 0 in-vitro AEAARN CC1(C)OC(=O)Nc2ccccc21 2016194 171220889 /nfs/dbraw/zinc/22/08/89/171220889.db2.gz DXRDETPOBPURRD-UHFFFAOYSA-N 0 0 177.203 2.484 50 0 AEAARN Oc1cccc(O[C@@H]2CCCCO2)c1 82184952 171222221 /nfs/dbraw/zinc/22/22/21/171222221.db2.gz GJUOPDUXKZYZLB-LLVKDONJSA-N 0 0 194.230 2.298 50 0 AEAARN Oc1cccc(O[C@H]2CCCCO2)c1 82184953 171222428 /nfs/dbraw/zinc/22/24/28/171222428.db2.gz GJUOPDUXKZYZLB-NSHDSACASA-N 0 0 194.230 2.298 50 0 AEAARN CC(=O)Nc1ccc2ccccc2n1 13282442 171222695 /nfs/dbraw/zinc/22/26/95/171222695.db2.gz IOFUTXAOWYNJFY-UHFFFAOYSA-N 0 0 186.214 2.193 50 0 AEAARN Br/C=C\Br 85478952 171223119 /nfs/dbraw/zinc/22/31/19/171223119.db2.gz UWTUEMKLYAGTNQ-UPHRSURJSA-N 0 0 185.846 2.247 50 0 in-vitro AEAARN O=Cc1cccc(OC2CC2)c1F 95741534 171224832 /nfs/dbraw/zinc/22/48/32/171224832.db2.gz WENHPJYXBPJCHG-UHFFFAOYSA-N 0 0 180.178 2.179 50 0 AEAARN COc1ccccc1Cc1c[nH]cn1 34317803 171226257 /nfs/dbraw/zinc/22/62/57/171226257.db2.gz AMHFVWFYEUUITF-UHFFFAOYSA-N 0 0 188.230 2.009 50 0 AEAARN Cc1ccc2[nH]cc(N)c2c1 34070709 171226276 /nfs/dbraw/zinc/22/62/76/171226276.db2.gz CTPKUTFYWHBVPV-UHFFFAOYSA-N 0 0 146.193 2.059 50 0 AEAARN CC(C)c1nc(-c2cccnc2)no1 203755114 344368411 /nfs/dbraw/zinc/36/84/11/344368411.db2.gz LOXFPZFXUDWTEU-UHFFFAOYSA-N 0 0 189.218 2.255 50 0 AEAARN CCc1ccc2cccnc2c1N 205637967 344374063 /nfs/dbraw/zinc/37/40/63/344374063.db2.gz RQCIGPTZVJDCGU-UHFFFAOYSA-N 0 0 172.231 2.379 50 0 AEAARN Cc1cc(Cl)cc(O)c1F 212102377 344379576 /nfs/dbraw/zinc/37/95/76/344379576.db2.gz WSHDNRRLAUNUEL-UHFFFAOYSA-N 0 0 160.575 2.493 50 0 AEAARN FCc1ccc(Br)cn1 221747366 344445677 /nfs/dbraw/zinc/44/56/77/344445677.db2.gz MDPUZNNCAZLLIA-UHFFFAOYSA-N 0 0 190.015 2.314 50 0 in-vitro AEAARN CCc1ccc2ncccc2c1N 238293991 344799532 /nfs/dbraw/zinc/79/95/32/344799532.db2.gz FBDWMJWOBXUIIN-UHFFFAOYSA-N 0 0 172.231 2.379 50 0 AEAARN COc1ccnc(F)c1C(F)(F)F 238384734 344804231 /nfs/dbraw/zinc/80/42/31/344804231.db2.gz OSWIXWKNSJOIAN-UHFFFAOYSA-N 0 0 195.115 2.248 50 0 AEAARN COc1nc2cccc(OC)c2s1 238382836 344804253 /nfs/dbraw/zinc/80/42/53/344804253.db2.gz DANQJPRVZVQXEF-UHFFFAOYSA-N 0 0 195.243 2.314 50 0 AEAARN COC(=O)c1ccc(C)c(N)c1Cl 238384014 344804259 /nfs/dbraw/zinc/80/42/59/344804259.db2.gz WTKVUWVCXDIMLE-UHFFFAOYSA-N 0 0 199.637 2.017 50 0 AEAARN Fc1cncc(F)c1C(F)F 238580636 344814334 /nfs/dbraw/zinc/81/43/34/344814334.db2.gz YDRXPPSPQGSMRU-UHFFFAOYSA-N 0 0 165.089 2.297 50 0 AEAARN O=C1NCCC1(CC1CC1)CC1CC1 238640754 344816727 /nfs/dbraw/zinc/81/67/27/344816727.db2.gz APYWYQZAOPBPIT-UHFFFAOYSA-N 0 0 193.290 2.093 50 0 AEAARN Fc1cnc(F)c(C(F)(F)F)c1 238580572 344814400 /nfs/dbraw/zinc/81/44/00/344814400.db2.gz CIAKVVTWFJPDGA-UHFFFAOYSA-N 0 0 183.079 2.379 50 0 AEAARN 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342924135 /nfs/dbraw/zinc/92/41/35/342924135.db2.gz WBIBUCGCVLAPQG-UHFFFAOYSA-N 0 0 184.242 2.262 50 0 AEAARN Cc1cccc(C)c1-n1ccnc1 26453 342924149 /nfs/dbraw/zinc/92/41/49/342924149.db2.gz OVJCKUOFQLFZJI-UHFFFAOYSA-N 0 0 172.231 2.489 50 0 AEAARN Cc1nc2cc(C)c(C)cc2[nH]1 31202 342924167 /nfs/dbraw/zinc/92/41/67/342924167.db2.gz AFNRMRFWCAJQGP-UHFFFAOYSA-N 0 0 160.220 2.488 50 0 AEAARN CC[C@H](C)C(=O)Nc1nccs1 30518 342924221 /nfs/dbraw/zinc/92/42/21/342924221.db2.gz KVESYUWYOZVDBZ-LURJTMIESA-N 0 0 184.264 2.128 50 0 AEAARN O=Cc1ccc(Br)s1 32313 342924252 /nfs/dbraw/zinc/92/42/52/342924252.db2.gz GFBVUFQNHLUCPX-UHFFFAOYSA-N 0 0 191.049 2.323 50 0 AEAARN CC(C)C(=O)N(C)C1CCCCC1 29802 342924253 /nfs/dbraw/zinc/92/42/53/342924253.db2.gz QAIZLXXUFOABTM-UHFFFAOYSA-N 0 0 183.295 2.434 50 0 AEAARN CCCC(=O)NCc1ccccc1 28304 342924262 /nfs/dbraw/zinc/92/42/62/342924262.db2.gz OHWQEBAVEDXXDM-UHFFFAOYSA-N 0 0 177.247 2.103 50 0 AEAARN CC(C)NC(=O)c1cccc(Cl)c1 29717 342924272 /nfs/dbraw/zinc/92/42/72/342924272.db2.gz KEBUUNRWYGFFML-UHFFFAOYSA-N 0 0 197.665 2.478 50 0 AEAARN Cc1ccc(-c2nnc(N)s2)cc1 39838 342924432 /nfs/dbraw/zinc/92/44/32/342924432.db2.gz ZLDPCNCAFSBFCX-UHFFFAOYSA-N 0 0 191.259 2.096 50 0 in-vitro AEAARN Cc1ccnc2c(O)cccc12 40014 342924457 /nfs/dbraw/zinc/92/44/57/342924457.db2.gz OYUKRQOCPFZNHR-UHFFFAOYSA-N 0 0 159.188 2.249 50 0 in-vitro AEAARN Cc1cc(=O)oc2c(C)c(O)ccc12 33985 342924471 /nfs/dbraw/zinc/92/44/71/342924471.db2.gz MVMMGVPSTRNMSV-UHFFFAOYSA-N 0 0 190.198 2.115 50 0 biogenic,in-vitro AEAARN O=c1cc(-c2ccc(Cl)cc2)[nH][nH]1 35154 342924478 /nfs/dbraw/zinc/92/44/78/342924478.db2.gz XZMSVZSBWKIRSP-UHFFFAOYSA-N 0 0 194.621 2.436 50 0 AEAARN CC(=O)Nc1cc(C)ccc1F 39843 342924519 /nfs/dbraw/zinc/92/45/19/342924519.db2.gz YYCOUHCHKMJFAS-UHFFFAOYSA-N 0 0 167.183 2.093 50 0 AEAARN Cc1ccc(-c2cc(=O)[nH][nH]2)c(C)c1 36300 342924567 /nfs/dbraw/zinc/92/45/67/342924567.db2.gz OODUMHPKISUOEG-UHFFFAOYSA-N 0 0 188.230 2.399 50 0 AEAARN Cc1nc2ccc(CO)cc2s1 39825 342924582 /nfs/dbraw/zinc/92/45/82/342924582.db2.gz KMABUKKLVPBEIB-UHFFFAOYSA-N 0 0 179.244 2.097 50 0 AEAARN C[C@H]1Sc2ccccc2NC1=O 37877 342924604 /nfs/dbraw/zinc/92/46/04/342924604.db2.gz MCEOSIYJRZMQNS-ZCFIWIBFSA-N 0 0 179.244 2.119 50 0 in-vitro AEAARN Cc1cc(C(F)(F)F)nc(=S)[nH]1 35813 342924614 /nfs/dbraw/zinc/92/46/14/342924614.db2.gz KKAFDOIDJWXCHG-UHFFFAOYSA-N 0 0 194.181 2.093 50 0 in-vitro AEAARN Cc1nc2cc(CCO)ccc2s1 40085 342924692 /nfs/dbraw/zinc/92/46/92/342924692.db2.gz LMONEXCPVOBHAU-UHFFFAOYSA-N 0 0 193.271 2.140 50 0 AEAARN Cc1cc(Br)ccc1O 54688 342924889 /nfs/dbraw/zinc/92/48/89/342924889.db2.gz IWJGMJHAIUBWKT-UHFFFAOYSA-N 0 0 187.036 2.463 50 0 in-vitro AEAARN Cc1ccc([C@@H](O)c2cccnc2)o1 45881 342924917 /nfs/dbraw/zinc/92/49/17/342924917.db2.gz IAJIUQPRKJRSLJ-NSHDSACASA-N 0 0 189.214 2.065 50 0 in-vitro AEAARN Cc1nnc(C)c2c(C)oc(C)c12 54456 342924920 /nfs/dbraw/zinc/92/49/20/342924920.db2.gz FHWIRZSZGLSNGY-UHFFFAOYSA-N 0 0 176.219 2.456 50 0 AEAARN CC(C)ONC(=O)Nc1ccccc1 40159 342924929 /nfs/dbraw/zinc/92/49/29/342924929.db2.gz YZSSNQLXRDWIPF-UHFFFAOYSA-N 0 0 194.234 2.148 50 0 AEAARN Cc1ccc(Cc2cnc(N)s2)o1 53631 342924964 /nfs/dbraw/zinc/92/49/64/342924964.db2.gz PLGBERAULUHQJB-UHFFFAOYSA-N 0 0 194.259 2.218 50 0 in-vitro AEAARN NC(=O)c1cc2ccccc2s1 42562 342925063 /nfs/dbraw/zinc/92/50/63/342925063.db2.gz GYSCBCSGKXNZRH-UHFFFAOYSA-N 0 0 177.228 2.000 50 0 in-vitro AEAARN CC1=N/C(=C/c2ccccc2)C(=O)O1 47878 342924977 /nfs/dbraw/zinc/92/49/77/342924977.db2.gz BWQBTJRPSDVWIR-JXMROGBWSA-N 0 0 187.198 2.003 50 0 AEAARN Cc1ccc2cc(N)ccc2n1 52868 342924994 /nfs/dbraw/zinc/92/49/94/342924994.db2.gz TYJFYUVDUUACKX-UHFFFAOYSA-N 0 0 158.204 2.125 50 0 in-vitro AEAARN CNC(=S)Nc1c(C)cccc1C 53922 342924997 /nfs/dbraw/zinc/92/49/97/342924997.db2.gz TUBKWJOKKMOSFH-UHFFFAOYSA-N 0 0 194.303 2.220 50 0 AEAARN Cc1cc(C)c2c(N)csc2n1 46454 342925031 /nfs/dbraw/zinc/92/50/31/342925031.db2.gz DTHKQKHZXPCLSG-UHFFFAOYSA-N 0 0 178.260 2.495 50 0 AEAARN Cc1ccc(N2CCCC2=O)cc1 50509 342925041 /nfs/dbraw/zinc/92/50/41/342925041.db2.gz ORPHOKOVVUFNKE-UHFFFAOYSA-N 0 0 175.231 2.122 50 0 AEAARN Cc1ccc(C(=O)CC[NH+](C)C)cc1 50197 342925087 /nfs/dbraw/zinc/92/50/87/342925087.db2.gz CDRIHKYUUKWROD-UHFFFAOYSA-N 0 0 191.274 2.129 50 0 AEAARN Cc1c(C=O)c2ccccc2n1C 59844 342925423 /nfs/dbraw/zinc/92/54/23/342925423.db2.gz HYGUWHAXRMPCCP-UHFFFAOYSA-N 0 0 173.215 2.299 50 0 in-vitro AEAARN CC(=O)Nc1cccc2ncccc12 61038 342925478 /nfs/dbraw/zinc/92/54/78/342925478.db2.gz JXDASSXQWMYQGN-UHFFFAOYSA-N 0 0 186.214 2.193 50 0 in-vitro AEAARN Cc1cccc(NC(=O)N(C)C)c1 69786 342925486 /nfs/dbraw/zinc/92/54/86/342925486.db2.gz JUMFQCKSVYYQJC-UHFFFAOYSA-N 0 0 178.235 2.089 50 0 AEAARN Cc1ccc(NC(=O)N(C)C)cc1 69725 342925504 /nfs/dbraw/zinc/92/55/04/342925504.db2.gz QTERLAXNZRFFMZ-UHFFFAOYSA-N 0 0 178.235 2.089 50 0 AEAARN Cc1nc2ccccc2nc1C 61492 342925517 /nfs/dbraw/zinc/92/55/17/342925517.db2.gz FKHNZQFCDGOQGV-UHFFFAOYSA-N 0 0 158.204 2.247 50 0 in-vitro AEAARN CNC(=O)Nc1ccc(C)c(Cl)c1 69756 342925529 /nfs/dbraw/zinc/92/55/29/342925529.db2.gz GUMFWXBSFOHZDC-UHFFFAOYSA-N 0 0 198.653 2.400 50 0 AEAARN Cc1ccc2oc(=O)ccc2c1 57740 342925559 /nfs/dbraw/zinc/92/55/59/342925559.db2.gz FXFYOPQLGGEACP-UHFFFAOYSA-N 0 0 160.172 2.101 50 0 endogenous,in-man AEAARN CC(C)Oc1ccccc1C=O 78253 342926075 /nfs/dbraw/zinc/92/60/75/342926075.db2.gz ZZJVNPRHHLLANO-UHFFFAOYSA-N 0 0 164.204 2.286 50 0 in-vitro AEAARN Cc1nnc2ccc3ccccc3n12 76793 342925751 /nfs/dbraw/zinc/92/57/51/342925751.db2.gz VYRUZHMGBQXYTF-UHFFFAOYSA-N 0 0 183.214 2.191 50 0 AEAARN O=c1[nH]oc2ccc(Cl)cc12 75895 342925756 /nfs/dbraw/zinc/92/57/56/342925756.db2.gz WIZWHBRFTCYPDN-UHFFFAOYSA-N 0 0 169.567 2.187 50 0 in-vitro AEAARN Cc1cc(Cl)nc(Cl)c1N 81498 342925777 /nfs/dbraw/zinc/92/57/77/342925777.db2.gz AULKGEJDEAKINM-UHFFFAOYSA-N 0 0 177.034 2.279 50 0 in-vitro AEAARN Cc1cc(O)cc2oc(=O)cc(C)c12 72761 342925791 /nfs/dbraw/zinc/92/57/91/342925791.db2.gz NDDCAILIRQIWLR-UHFFFAOYSA-N 0 0 190.198 2.115 50 0 AEAARN CCCC(=O)c1ccc(O)cc1 78215 342925850 /nfs/dbraw/zinc/92/58/50/342925850.db2.gz GFBLPULLSAPXDC-UHFFFAOYSA-N 0 0 164.204 2.375 50 0 biogenic,in-vitro AEAARN CC(=O)Nc1cccc2cccnc12 77160 342925951 /nfs/dbraw/zinc/92/59/51/342925951.db2.gz YBWWRMMAWZGAPQ-UHFFFAOYSA-N 0 0 186.214 2.193 50 0 AEAARN NC(=O)c1ccc(Cl)cc1Cl 153546 342928529 /nfs/dbraw/zinc/92/85/29/342928529.db2.gz XXFUNTSOBHSMBU-UHFFFAOYSA-N 0 0 190.029 2.092 50 0 in-vitro AEAARN CCc1cc(=O)oc2cc(O)ccc12 90067 342926259 /nfs/dbraw/zinc/92/62/59/342926259.db2.gz UNRDBISCGQHNDA-UHFFFAOYSA-N 0 0 190.198 2.061 50 0 in-vitro AEAARN Cc1ccc(N)cc1Br 84940 342926544 /nfs/dbraw/zinc/92/65/44/342926544.db2.gz GRXMMIBZRMKADT-UHFFFAOYSA-N 0 0 186.052 2.340 50 0 in-vitro AEAARN Cc1cc(-c2ccccc2)cnn1 86515 342926584 /nfs/dbraw/zinc/92/65/84/342926584.db2.gz RHDKJUGNFHWPKN-UHFFFAOYSA-N 0 0 170.215 2.452 50 0 AEAARN C[C@H](O)c1nc2cc(Cl)ccc2[nH]1 104388 342926706 /nfs/dbraw/zinc/92/67/06/342926706.db2.gz VFJYRNNAJWCSRK-YFKPBYRVSA-N 0 0 196.637 2.270 50 0 in-vitro AEAARN Cc1nc(-c2cccs2)no1 109113 342926759 /nfs/dbraw/zinc/92/67/59/342926759.db2.gz KTVJBHKMVAUXPN-UHFFFAOYSA-N 0 0 166.205 2.107 50 0 AEAARN Cc1ccc(-c2noc(C)n2)cc1 100134 342926816 /nfs/dbraw/zinc/92/68/16/342926816.db2.gz OYGSEQYNSZOSCE-UHFFFAOYSA-N 0 0 174.203 2.353 50 0 in-vitro AEAARN CC(C)Oc1cccc(C=O)c1 106336 342926855 /nfs/dbraw/zinc/92/68/55/342926855.db2.gz NOBKCEXLDDGYID-UHFFFAOYSA-N 0 0 164.204 2.286 50 0 AEAARN CC(=O)Nc1cccc(OC(C)C)c1 109045 342926984 /nfs/dbraw/zinc/92/69/84/342926984.db2.gz CGSIWFBZZANZAR-UHFFFAOYSA-N 0 0 193.246 2.432 50 0 AEAARN Cc1ccc(-c2nnc(C)o2)cc1 115385 342927003 /nfs/dbraw/zinc/92/70/03/342927003.db2.gz FIYBFWOENIDUSK-UHFFFAOYSA-N 0 0 174.203 2.353 50 0 AEAARN Cc1ccc(C(=O)N2CCCC2)cc1 123313 342927257 /nfs/dbraw/zinc/92/72/57/342927257.db2.gz QXMOFZGGGOFRPH-UHFFFAOYSA-N 0 0 189.258 2.231 50 0 AEAARN Cc1cc(O)ccc1Br 120494 342927261 /nfs/dbraw/zinc/92/72/61/342927261.db2.gz GPOQODYGMUTOQL-UHFFFAOYSA-N 0 0 187.036 2.463 50 0 AEAARN Cc1cc(C)n2c(n1)nc1ccccc12 124348 342927373 /nfs/dbraw/zinc/92/73/73/342927373.db2.gz XYOLQZGYDSWZLS-UHFFFAOYSA-N 0 0 197.241 2.499 50 0 AEAARN Cc1ccc2nc(C)c(C)nc2c1N 118583 342927509 /nfs/dbraw/zinc/92/75/09/342927509.db2.gz OGTWTLPLALIUQZ-UHFFFAOYSA-N 0 0 187.246 2.137 50 0 AEAARN Cc1cc(C)cc(NC(=O)N(C)C)c1 129762 342927680 /nfs/dbraw/zinc/92/76/80/342927680.db2.gz GXENDNINAWQOAL-UHFFFAOYSA-N 0 0 192.262 2.397 50 0 AEAARN CC(C)NC(=O)Oc1ccccc1 135161 342927742 /nfs/dbraw/zinc/92/77/42/342927742.db2.gz RJUVFGTVVVYSFK-UHFFFAOYSA-N 0 0 179.219 2.183 50 0 in-vitro AEAARN Cc1cc(=O)n2c3c(cccc13)CCC2 128973 342927845 /nfs/dbraw/zinc/92/78/45/342927845.db2.gz INLMMGKPTMPKDG-UHFFFAOYSA-N 0 0 199.253 2.256 50 0 biogenic,in-vitro AEAARN CC(=O)Nc1ccc2c(c1)CCC2 128916 342927849 /nfs/dbraw/zinc/92/78/49/342927849.db2.gz WOYOJAPRKMBKEU-UHFFFAOYSA-N 0 0 175.231 2.134 50 0 in-vitro AEAARN Cc1ccc(-n2nc(C)cc2N)cc1 151225 342928085 /nfs/dbraw/zinc/92/80/85/342928085.db2.gz WQUNBEPKWJLYJD-UHFFFAOYSA-N 0 0 187.246 2.071 50 0 AEAARN CCC(CC)c1nnc(N)s1 151050 342928105 /nfs/dbraw/zinc/92/81/05/342928105.db2.gz UYCCDPREZYWEDA-UHFFFAOYSA-N 0 0 171.269 2.024 50 0 in-vitro AEAARN NC(=S)Cc1ccc(Cl)cc1 144843 342928117 /nfs/dbraw/zinc/92/81/17/342928117.db2.gz QHCDYIRWTPEABF-UHFFFAOYSA-N 0 0 185.679 2.169 50 0 in-vitro AEAARN Cc1ccc(Cl)nc1 152326 342928126 /nfs/dbraw/zinc/92/81/26/342928126.db2.gz VXLYOURCUVQYLN-UHFFFAOYSA-N 0 0 127.574 2.043 50 0 in-vitro AEAARN Clc1nc2ccccc2[nH]1 152282 342928129 /nfs/dbraw/zinc/92/81/29/342928129.db2.gz AYPSHJCKSDNETA-UHFFFAOYSA-N 0 0 152.584 2.216 50 0 in-vitro AEAARN Cc1cc2cc(N)ccc2[nH]1 152331 342928169 /nfs/dbraw/zinc/92/81/69/342928169.db2.gz JQULCCZIXYRBSE-UHFFFAOYSA-N 0 0 146.193 2.059 50 0 in-vitro AEAARN Cc1n[nH]c2cccc(F)c12 139806 342928195 /nfs/dbraw/zinc/92/81/95/342928195.db2.gz PTONAHDKOCUIPS-UHFFFAOYSA-N 0 0 150.156 2.010 50 0 in-vitro AEAARN Cc1c[nH]nc1-c1cccs1 141275 342928246 /nfs/dbraw/zinc/92/82/46/342928246.db2.gz ICURQXROMAKEGX-UHFFFAOYSA-N 0 0 164.233 2.447 50 0 AEAARN CC[C@H](C)NC(=O)c1ccc(F)cc1 146646 342928259 /nfs/dbraw/zinc/92/82/59/342928259.db2.gz GNJFGXHAPGCBDY-QMMMGPOBSA-N 0 0 195.237 2.354 50 0 AEAARN Cc1cccnc1Br 152336 342928268 /nfs/dbraw/zinc/92/82/68/342928268.db2.gz PZSISEFPCYMBDL-UHFFFAOYSA-N 0 0 172.025 2.153 50 0 in-vitro AEAARN Cc1nc(C)c(-c2cc[nH]n2)s1 141259 342928287 /nfs/dbraw/zinc/92/82/87/342928287.db2.gz XZLKZEOPTRHRHG-UHFFFAOYSA-N 0 0 179.248 2.150 50 0 in-vitro AEAARN CCc1ccc(C=O)s1 152280 342928318 /nfs/dbraw/zinc/92/83/18/342928318.db2.gz CLQXZICUPGZTPE-UHFFFAOYSA-N 0 0 140.207 2.123 50 0 AEAARN CC(C)c1ccc(NN)cc1 153134 342928589 /nfs/dbraw/zinc/92/85/89/342928589.db2.gz ZYATZFJUOXJFPY-UHFFFAOYSA-N 0 0 150.225 2.096 50 0 in-vitro AEAARN Nc1ccc(F)cc1Cl 152883 342928643 /nfs/dbraw/zinc/92/86/43/342928643.db2.gz XRAKCYJTJGTSMM-UHFFFAOYSA-N 0 0 145.564 2.061 50 0 in-vitro AEAARN Brc1ccc2c(c1)CCN2 156461 342928907 /nfs/dbraw/zinc/92/89/07/342928907.db2.gz QEDCHCLHHGGYBT-UHFFFAOYSA-N 0 0 198.063 2.417 50 0 in-vitro AEAARN Cc1nc(-c2nc(C)c(C)[nH]2)[nH]c1C 155991 342928897 /nfs/dbraw/zinc/92/88/97/342928897.db2.gz YDDBHCXOIBPIFS-UHFFFAOYSA-N 0 0 190.250 2.033 50 0 AEAARN O=c1ssc2ccccc12 154778 342928960 /nfs/dbraw/zinc/92/89/60/342928960.db2.gz GZTYTTPPCAXUHB-UHFFFAOYSA-N 0 0 168.242 2.323 50 0 AEAARN Cc1ccc(Cl)cc1NC(N)=O 156262 342929052 /nfs/dbraw/zinc/92/90/52/342929052.db2.gz LOGOUZJNILIJFF-UHFFFAOYSA-N 0 0 184.626 2.139 50 0 in-vitro AEAARN Cc1cc(Cl)ccc1N 157577 342929356 /nfs/dbraw/zinc/92/93/56/342929356.db2.gz CXNVOWPRHWWCQR-UHFFFAOYSA-N 0 0 141.601 2.231 50 0 in-vitro AEAARN CCC(=O)c1ccc(F)cc1 157324 342929361 /nfs/dbraw/zinc/92/93/61/342929361.db2.gz QIJNVLLXIIPXQT-UHFFFAOYSA-N 0 0 152.168 2.418 50 0 in-vitro AEAARN Cc1nccn1Cc1ccccc1 156633 342929367 /nfs/dbraw/zinc/92/93/67/342929367.db2.gz FBHPRUXJQNWTEW-UHFFFAOYSA-N 0 0 172.231 2.240 50 0 in-vivo AEAARN Cc1c(N)cccc1Cl 157621 342929373 /nfs/dbraw/zinc/92/93/73/342929373.db2.gz ZUVPLKVDZNDZCM-UHFFFAOYSA-N 0 0 141.601 2.231 50 0 in-vitro AEAARN Cc1ccc(Cl)cc1O 158233 342929395 /nfs/dbraw/zinc/92/93/95/342929395.db2.gz KKFPXGXMSBBNJI-UHFFFAOYSA-N 0 0 142.585 2.354 50 0 in-vitro AEAARN O=Cc1cccc(Cl)c1F 157233 342929420 /nfs/dbraw/zinc/92/94/20/342929420.db2.gz YAOZCMANASAVFN-UHFFFAOYSA-N 0 0 158.559 2.292 50 0 AEAARN Cc1noc(-c2ccccc2)c1CO 158942 342929677 /nfs/dbraw/zinc/92/96/77/342929677.db2.gz KVWBXAICROMJFG-UHFFFAOYSA-N 0 0 189.214 2.142 50 0 in-vitro AEAARN O=Cc1cccc2cccnc12 158599 342929686 /nfs/dbraw/zinc/92/96/86/342929686.db2.gz OVZQVGZERAFSPI-UHFFFAOYSA-N 0 0 157.172 2.047 50 0 in-vitro AEAARN CC(C)Oc1ccc(C=O)cc1 162811 342930059 /nfs/dbraw/zinc/93/00/59/342930059.db2.gz WDANSDASCKBVKH-UHFFFAOYSA-N 0 0 164.204 2.286 50 0 biogenic,in-vitro AEAARN CC(C)(O)CCc1ccccc1O 161166 342930115 /nfs/dbraw/zinc/93/01/15/342930115.db2.gz HULLBXYBMZDZKL-UHFFFAOYSA-N 0 0 180.247 2.096 50 0 AEAARN Cc1cc(Cl)nnc1Cl 161453 342930123 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/nfs/dbraw/zinc/93/05/20/342930520.db2.gz CYZIVXOEJNAIBS-UHFFFAOYSA-N 0 0 159.188 2.289 50 0 AEAARN Cc1cc(=S)cc(C)n1C 168122 342930714 /nfs/dbraw/zinc/93/07/14/342930714.db2.gz QYOKVKFSOHMYHT-UHFFFAOYSA-N 0 0 153.250 2.371 50 0 AEAARN CN(C)c1cccc(Cl)c1 165746 342930726 /nfs/dbraw/zinc/93/07/26/342930726.db2.gz CHHCCYVOJBBCIY-UHFFFAOYSA-N 0 0 155.628 2.406 50 0 AEAARN NC(=O)c1ccc(Cl)c(Cl)c1 167137 342930767 /nfs/dbraw/zinc/93/07/67/342930767.db2.gz XURBWYCGQQXTHJ-UHFFFAOYSA-N 0 0 190.029 2.092 50 0 in-vitro AEAARN S=C1SN=NC1c1ccccc1 168604 342930795 /nfs/dbraw/zinc/93/07/95/342930795.db2.gz LGKVSIKXYCERCE-UHFFFAOYSA-N 0 0 194.284 2.494 50 0 AEAARN CCOC(=O)Cc1ccc(C)cc1 166874 342930831 /nfs/dbraw/zinc/93/08/31/342930831.db2.gz BTRGZBIXPLFVNK-UHFFFAOYSA-N 0 0 178.231 2.101 50 0 in-vitro AEAARN Oc1ccc(O)c2ccccc12 165587 342930863 /nfs/dbraw/zinc/93/08/63/342930863.db2.gz PCILLCXFKWDRMK-UHFFFAOYSA-N 0 0 160.172 2.251 50 0 biogenic,in-vivo AEAARN Cc1c(N)cccc1-n1cccc1 168178 342930874 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YWPKMBRQRWADNC-UHFFFAOYSA-N 0 0 188.230 2.139 50 0 AEAARN CC(=O)Nc1ccc2oc(C)nc2c1 247555 342932074 /nfs/dbraw/zinc/93/20/74/342932074.db2.gz BBVZUZCKDOOBDC-UHFFFAOYSA-N 0 0 190.202 2.095 50 0 AEAARN Cc1cc(C)n(-c2ccccc2O)n1 231964 342932076 /nfs/dbraw/zinc/93/20/76/342932076.db2.gz UFLNGSAFJHIAQR-UHFFFAOYSA-N 0 0 188.230 2.195 50 0 AEAARN O=Cc1cccc2ncccc12 241387 342932082 /nfs/dbraw/zinc/93/20/82/342932082.db2.gz BNEVFKZLYCGDFG-UHFFFAOYSA-N 0 0 157.172 2.047 50 0 in-vitro AEAARN Cc1ccc2c(N)c(C)ccc2n1 249512 342932093 /nfs/dbraw/zinc/93/20/93/342932093.db2.gz SSJOWWYMHNQEMM-UHFFFAOYSA-N 0 0 172.231 2.434 50 0 in-vitro AEAARN Cc1cc(N)n(-c2ccccc2C)n1 264403 342932312 /nfs/dbraw/zinc/93/23/12/342932312.db2.gz KZPZKAVOPDSURE-UHFFFAOYSA-N 0 0 187.246 2.071 50 0 in-vitro AEAARN C/C=C/C(=O)N[C@H](C)c1ccccc1 270407 342932364 /nfs/dbraw/zinc/93/23/64/342932364.db2.gz DAUQSSMGAMQHGD-KFEJWOFMSA-N 0 0 189.258 2.440 50 0 AEAARN CC1(C)C[C@@H](O)c2ccccc2O1 260336 342932403 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CC(C)C(=O)N(C)c1ccccc1 302165 342933178 /nfs/dbraw/zinc/93/31/78/342933178.db2.gz ICNHTWKPJHCUEA-UHFFFAOYSA-N 0 0 177.247 2.305 50 0 AEAARN Cc1ccccc1C(=O)NCC(C)C 304755 342933247 /nfs/dbraw/zinc/93/32/47/342933247.db2.gz MXGMXFIGOFJSMS-UHFFFAOYSA-N 0 0 191.274 2.381 50 0 AEAARN Cc1nc(-c2ccccc2)c[nH]1 331838 342933568 /nfs/dbraw/zinc/93/35/68/342933568.db2.gz PHMIILSQQVFWKC-UHFFFAOYSA-N 0 0 158.204 2.385 50 0 in-vitro AEAARN Cc1ncc(-c2ccccc2)c(N)n1 331360 342933571 /nfs/dbraw/zinc/93/35/71/342933571.db2.gz NALFBJRAALRSNV-UHFFFAOYSA-N 0 0 185.230 2.034 50 0 in-vitro AEAARN Cc1ccc(Br)c(C)n1 331606 342933643 /nfs/dbraw/zinc/93/36/43/342933643.db2.gz TUJVGHCSNXCAFE-UHFFFAOYSA-N 0 0 186.052 2.461 50 0 in-vitro AEAARN CCC(=O)N(C)c1ccccc1 334464 342934100 /nfs/dbraw/zinc/93/41/00/342934100.db2.gz HNCDGGUYKIJTLE-UHFFFAOYSA-N 0 0 163.220 2.059 50 0 AEAARN Cc1c(Cl)ncnc1Cl 334079 342934143 /nfs/dbraw/zinc/93/41/43/342934143.db2.gz NUEYDUKUIXVKNB-UHFFFAOYSA-N 0 0 163.007 2.092 50 0 in-vitro AEAARN CC1(C)CCc2cc(O)ccc2O1 338213 342934330 /nfs/dbraw/zinc/93/43/30/342934330.db2.gz FKUWKXIPPULUCW-UHFFFAOYSA-N 0 0 178.231 2.496 50 0 biogenic,in-vitro AEAARN Cc1ccc(N2CCCC2=O)c(C)c1 342733 342934438 /nfs/dbraw/zinc/93/44/38/342934438.db2.gz GAIGPTSBJWAIBO-UHFFFAOYSA-N 0 0 189.258 2.430 50 0 AEAARN CCCC(=O)Nc1ccccc1OC 362084 342934730 /nfs/dbraw/zinc/93/47/30/342934730.db2.gz QVIZZPNBLFFJKG-UHFFFAOYSA-N 0 0 193.246 2.434 50 0 AEAARN C[C@H](NC(=O)C1CC1)c1ccccc1 357428 342934806 /nfs/dbraw/zinc/93/48/06/342934806.db2.gz NVEDNAPMXDKXSK-VIFPVBQESA-N 0 0 189.258 2.274 50 0 AEAARN CCCC(=O)NCc1ccc(C)cc1 362329 342934824 /nfs/dbraw/zinc/93/48/24/342934824.db2.gz UWHCUSVTMBVVPC-UHFFFAOYSA-N 0 0 191.274 2.411 50 0 AEAARN C[C@H]1CCCC[C@@H]1NC(=O)C1CCC1 355215 342934838 /nfs/dbraw/zinc/93/48/38/342934838.db2.gz HQKHWVQFMVJVBS-ONGXEEELSA-N 0 0 195.306 2.481 50 0 AEAARN CCCC(=O)Nc1ccccc1O 362087 342934841 /nfs/dbraw/zinc/93/48/41/342934841.db2.gz KIUGSVWAFHJWDU-UHFFFAOYSA-N 0 0 179.219 2.131 50 0 AEAARN CCCC(=O)Nc1ccc(C)cn1 362475 342934848 /nfs/dbraw/zinc/93/48/48/342934848.db2.gz OQBOGSXVPOOKKN-UHFFFAOYSA-N 0 0 178.235 2.129 50 0 AEAARN Cc1cc(NC(=O)C2CCCC2)no1 362175 342934865 /nfs/dbraw/zinc/93/48/65/342934865.db2.gz WKVNTOKMJRMEBY-UHFFFAOYSA-N 0 0 194.234 2.112 50 0 AEAARN CC1=NCCn2c1cc1ccccc12 347208 342934880 /nfs/dbraw/zinc/93/48/80/342934880.db2.gz SXMBDHBEHYDIFD-UHFFFAOYSA-N 0 0 184.242 2.464 50 0 AEAARN Cc1cn2c3ccccc3n(C)c2n1 349592 342934888 /nfs/dbraw/zinc/93/48/88/342934888.db2.gz DOOLMIOTDTWEMD-UHFFFAOYSA-N 0 0 185.230 2.134 50 0 AEAARN COc1ccccc1NC(=O)C1CC1 362350 342934901 /nfs/dbraw/zinc/93/49/01/342934901.db2.gz OPIVMMOORNNCIJ-UHFFFAOYSA-N 0 0 191.230 2.044 50 0 AEAARN CCCC(=O)Oc1ccccc1OC 363974 342935101 /nfs/dbraw/zinc/93/51/01/342935101.db2.gz ZPWOACJMDUYOJH-UHFFFAOYSA-N 0 0 194.230 2.401 50 0 AEAARN Cc1cc(C)cc(N2CCCC2=O)c1 381963 342935211 /nfs/dbraw/zinc/93/52/11/342935211.db2.gz OQCOZQAALBYNRH-UHFFFAOYSA-N 0 0 189.258 2.430 50 0 AEAARN Cc1cccc(NC(=O)C2CC2)c1 363574 342935214 /nfs/dbraw/zinc/93/52/14/342935214.db2.gz VSELQIUIVXSQKX-UHFFFAOYSA-N 0 0 175.231 2.344 50 0 AEAARN Cc1cccc(NC(=O)NC2CC2)c1 371648 342935225 /nfs/dbraw/zinc/93/52/25/342935225.db2.gz NPZCGJTYHDBYQU-UHFFFAOYSA-N 0 0 190.246 2.279 50 0 AEAARN CCC(=O)Nc1ccc(Cl)cn1 373623 342935265 /nfs/dbraw/zinc/93/52/65/342935265.db2.gz ZOCIXFFHNSOISL-UHFFFAOYSA-N 0 0 184.626 2.084 50 0 AEAARN Cc1ccnc(NC(=O)C2CCC2)c1 363636 342935294 /nfs/dbraw/zinc/93/52/94/342935294.db2.gz HSSJQJNPWCTXMV-UHFFFAOYSA-N 0 0 190.246 2.129 50 0 AEAARN CC[C@H](C)C(=O)Nc1ccccc1O 365260 342935297 /nfs/dbraw/zinc/93/52/97/342935297.db2.gz NMFURBJQFYOIKX-QMMMGPOBSA-N 0 0 193.246 2.377 50 0 AEAARN CCCC(=O)Nc1cccnc1Cl 363816 342935304 /nfs/dbraw/zinc/93/53/04/342935304.db2.gz UYVCKWSCSBBXER-UHFFFAOYSA-N 0 0 198.653 2.474 50 0 AEAARN CC(=O)Nc1ccc2scnc2c1 367522 342935313 /nfs/dbraw/zinc/93/53/13/342935313.db2.gz HXMDFSDFQBOIKG-UHFFFAOYSA-N 0 0 192.243 2.255 50 0 AEAARN CCC(=O)c1ccc(OC)c(OC)c1 370286 342935322 /nfs/dbraw/zinc/93/53/22/342935322.db2.gz SBMSBQOMJGZBRY-UHFFFAOYSA-N 0 0 194.230 2.297 50 0 biogenic,in-vitro AEAARN Cc1ccccc1-c1nnc(N)s1 368667 342935336 /nfs/dbraw/zinc/93/53/36/342935336.db2.gz QGYAMNLNFAVLLE-UHFFFAOYSA-N 0 0 191.259 2.096 50 0 in-vitro AEAARN Nc1n[nH]c(-c2ccccc2)c1Cl 376411 342935347 /nfs/dbraw/zinc/93/53/47/342935347.db2.gz IOIPSHYTEXGVBT-UHFFFAOYSA-N 0 0 193.637 2.312 50 0 AEAARN Cc1ccc([C@H](O)c2ccncc2)cc1 378038 342935357 /nfs/dbraw/zinc/93/53/57/342935357.db2.gz HCGGWUDKDIBCHO-ZDUSSCGKSA-N 0 0 199.253 2.472 50 0 AEAARN CCCC(=O)Nc1ccc(O)cc1 363571 342935370 /nfs/dbraw/zinc/93/53/70/342935370.db2.gz KESXDDATSRRGAH-UHFFFAOYSA-N 0 0 179.219 2.131 50 0 in-vitro AEAARN Oc1ccc(F)cc1Cl 388394 342935519 /nfs/dbraw/zinc/93/55/19/342935519.db2.gz IGYXYGDEYHNFFT-UHFFFAOYSA-N 0 0 146.548 2.185 50 0 in-vitro AEAARN C[C@H](O)c1ccc(Cl)cc1 388284 342935545 /nfs/dbraw/zinc/93/55/45/342935545.db2.gz MVOSNPUNXINWAD-LURJTMIESA-N 0 0 156.612 2.393 50 0 in-vitro AEAARN Cc1ccc(N)c(Br)c1 388149 342935558 /nfs/dbraw/zinc/93/55/58/342935558.db2.gz UVRRJILIXQAAFK-UHFFFAOYSA-N 0 0 186.052 2.340 50 0 in-vitro AEAARN Cc1ccccc1C(=O)NC(C)C 385665 342935564 /nfs/dbraw/zinc/93/55/64/342935564.db2.gz QEMAILGKGBKPKQ-UHFFFAOYSA-N 0 0 177.247 2.133 50 0 AEAARN COc1ccccc1Cl 388385 342935588 /nfs/dbraw/zinc/93/55/88/342935588.db2.gz QGRPVMLBTFGQDQ-UHFFFAOYSA-N 0 0 142.585 2.349 50 0 in-vitro AEAARN Cc1ccc(Cl)c(O)c1 388375 342935620 /nfs/dbraw/zinc/93/56/20/342935620.db2.gz SMFHPCZZAAMJJO-UHFFFAOYSA-N 0 0 142.585 2.354 50 0 AEAARN Cc1ccc(CNCc2ccco2)o1 385599 342935634 /nfs/dbraw/zinc/93/56/34/342935634.db2.gz BMSWTCZZXWQCFU-UHFFFAOYSA-N 0 0 191.230 2.471 50 0 in-vitro AEAARN Cc1ccc(N)cc1Cl 388037 342935677 /nfs/dbraw/zinc/93/56/77/342935677.db2.gz RQKFYFNZSHWXAW-UHFFFAOYSA-N 0 0 141.601 2.231 50 0 in-vitro AEAARN Oc1cccc(Br)c1 388034 342935715 /nfs/dbraw/zinc/93/57/15/342935715.db2.gz MNOJRWOWILAHAV-UHFFFAOYSA-N 0 0 173.009 2.155 50 0 in-vitro AEAARN Cc1cccc(Cl)n1 388111 342935737 /nfs/dbraw/zinc/93/57/37/342935737.db2.gz GXZDYRYYNXYPMQ-UHFFFAOYSA-N 0 0 127.574 2.043 50 0 in-vitro AEAARN Cc1ccc2c(c1)C(C)(C)OC2=O 385834 342935747 /nfs/dbraw/zinc/93/57/47/342935747.db2.gz CULLRVKKLKNLAE-UHFFFAOYSA-N 0 0 176.215 2.401 50 0 AEAARN Cc1cccc(-c2ccncn2)c1 388876 342935937 /nfs/dbraw/zinc/93/59/37/342935937.db2.gz UWGWMSXXXGWLHI-UHFFFAOYSA-N 0 0 170.215 2.452 50 0 AEAARN Oc1ccc(Cl)cc1F 389569 342935987 /nfs/dbraw/zinc/93/59/87/342935987.db2.gz ZKMUKBBWORLNLA-UHFFFAOYSA-N 0 0 146.548 2.185 50 0 in-vitro AEAARN Cc1cc2nc[nH]c2cc1C 388593 342935992 /nfs/dbraw/zinc/93/59/92/342935992.db2.gz LJUQGASMPRMWIW-UHFFFAOYSA-N 0 0 146.193 2.180 50 0 endogenous,in-man AEAARN CC(C)OCCc1ccccn1 389487 342936010 /nfs/dbraw/zinc/93/60/10/342936010.db2.gz PFQFWWAQORECNJ-UHFFFAOYSA-N 0 0 165.236 2.049 50 0 AEAARN Cc1c(C)c2ccc(O)cc2oc1=O 388631 342936034 /nfs/dbraw/zinc/93/60/34/342936034.db2.gz QEEXKPYVMOIPKR-UHFFFAOYSA-N 0 0 190.198 2.115 50 0 biogenic AEAARN CC[C@H](C)NC(=O)NC1CCCCC1 388968 342936048 /nfs/dbraw/zinc/93/60/48/342936048.db2.gz JNXNNHVJXOJOAD-VIFPVBQESA-N 0 0 198.310 2.417 50 0 AEAARN Cc1ccc2oc(C)nc2c1 388595 342936057 /nfs/dbraw/zinc/93/60/57/342936057.db2.gz XVQGFGKAPKEUFT-UHFFFAOYSA-N 0 0 147.177 2.445 50 0 in-vitro AEAARN CCC(=O)c1ccc(C)cc1O 389176 342936063 /nfs/dbraw/zinc/93/60/63/342936063.db2.gz PDHADLNZFCPLIV-UHFFFAOYSA-N 0 0 164.204 2.293 50 0 in-vitro AEAARN Cc1c(F)cccc1F 389673 342936071 /nfs/dbraw/zinc/93/60/71/342936071.db2.gz MZLSNIREOQCDED-UHFFFAOYSA-N 0 0 128.121 2.273 50 0 in-vitro AEAARN COC(=O)c1c(C)cc(C)cc1C 391262 342936351 /nfs/dbraw/zinc/93/63/51/342936351.db2.gz PXLABDTXHJPRRH-UHFFFAOYSA-N 0 0 178.231 2.398 50 0 in-vitro AEAARN Cc1cn2c(n1)-c1ccccc1C2 392241 342936650 /nfs/dbraw/zinc/93/66/50/342936650.db2.gz PHUXGWCRYCCRLT-UHFFFAOYSA-N 0 0 170.215 2.220 50 0 AEAARN CCCC(O)(CCC)C(=O)CC 393232 342936789 /nfs/dbraw/zinc/93/67/89/342936789.db2.gz IUCTXTBKPSTCHD-UHFFFAOYSA-N 0 0 172.268 2.297 50 0 AEAARN Cc1cc(O)c(C)c(C)c1O 391993 342936818 /nfs/dbraw/zinc/93/68/18/342936818.db2.gz AUFZRCJENRSRLY-UHFFFAOYSA-N 0 0 152.193 2.023 50 0 AEAARN Cc1cc(C)c([C@@H](C)O)c(C)n1 394554 342936951 /nfs/dbraw/zinc/93/69/51/342936951.db2.gz JMDOBOOXBSVQLV-SECBINFHSA-N 0 0 165.236 2.060 50 0 AEAARN O[C@@H]1CCC=CCCC=CCC[C@H]1O 394538 342936967 /nfs/dbraw/zinc/93/69/67/342936967.db2.gz BHYILZSOXKSYCF-VXGBXAGGSA-N 0 0 196.290 2.175 50 0 AEAARN CC(C)(O)CCc1ccc(O)cc1 393716 342936990 /nfs/dbraw/zinc/93/69/90/342936990.db2.gz BGHHDJUQYBAXSB-UHFFFAOYSA-N 0 0 180.247 2.096 50 0 in-vitro AEAARN O[C@H]1CCC=CCCC=CCC[C@H]1O 394537 342937009 /nfs/dbraw/zinc/93/70/09/342937009.db2.gz BHYILZSOXKSYCF-TXEJJXNPSA-N 0 0 196.290 2.175 50 0 in-vitro AEAARN Cc1cc2nc([C@H](C)O)[nH]c2cc1C 393810 342937012 /nfs/dbraw/zinc/93/70/12/342937012.db2.gz DKRMFBMUPMZVSA-QMMMGPOBSA-N 0 0 190.246 2.233 50 0 in-vitro AEAARN Cc1cc(C)c([C@H](C)O)c(C)n1 394555 342937029 /nfs/dbraw/zinc/93/70/29/342937029.db2.gz JMDOBOOXBSVQLV-VIFPVBQESA-N 0 0 165.236 2.060 50 0 AEAARN CC[C@H](O)c1ccc(OC)cc1 394601 342937056 /nfs/dbraw/zinc/93/70/56/342937056.db2.gz RELLLNVFFUWXHI-JTQLQIEISA-N 0 0 166.220 2.139 50 0 in-vitro AEAARN CCC(=O)Nc1ccc(F)cc1 394233 342937108 /nfs/dbraw/zinc/93/71/08/342937108.db2.gz MXCKOVUKAAUIQS-UHFFFAOYSA-N 0 0 167.183 2.174 50 0 AEAARN CCC(=O)OCCc1ccccc1 393781 342937114 /nfs/dbraw/zinc/93/71/14/342937114.db2.gz HVGZQCSMLUDISR-UHFFFAOYSA-N 0 0 178.231 2.182 50 0 endogenous,in-man AEAARN Cc1[nH]c2ccc(N)cc2c1C 394525 342937210 /nfs/dbraw/zinc/93/72/10/342937210.db2.gz NEFAZJJIHDDXKM-UHFFFAOYSA-N 0 0 160.220 2.367 50 0 AEAARN Cc1cc(=O)cc(C)n1-c1ccccc1 394036 342937221 /nfs/dbraw/zinc/93/72/21/342937221.db2.gz AMZZHJBEJRMVPS-UHFFFAOYSA-N 0 0 199.253 2.454 50 0 in-vitro AEAARN C[C@H](O)c1cccc(Cl)c1 394609 342937395 /nfs/dbraw/zinc/93/73/95/342937395.db2.gz QYUQVBHGBPRDKN-LURJTMIESA-N 0 0 156.612 2.393 50 0 in-vitro AEAARN COc1ccc(O)c(Cl)c1 395589 342937466 /nfs/dbraw/zinc/93/74/66/342937466.db2.gz GNVRRKLFFYSLGT-UHFFFAOYSA-N 0 0 158.584 2.054 50 0 in-vitro AEAARN CNC(=O)Nc1cccc(Cl)c1 395440 342937491 /nfs/dbraw/zinc/93/74/91/342937491.db2.gz MIRQKFUBAFNLEI-UHFFFAOYSA-N 0 0 184.626 2.091 50 0 AEAARN CC(=O)Nc1cc(Cl)c(C)cc1O 395024 342937508 /nfs/dbraw/zinc/93/75/08/342937508.db2.gz NOTGPOHVOYWBLO-UHFFFAOYSA-N 0 0 199.637 2.312 50 0 in-vitro AEAARN CNC(=O)Nc1ccccc1Cl 395125 342937521 /nfs/dbraw/zinc/93/75/21/342937521.db2.gz NFUCGJBURDOBPQ-UHFFFAOYSA-N 0 0 184.626 2.091 50 0 AEAARN CNC(=O)Nc1ccc(C)cc1C 395288 342937523 /nfs/dbraw/zinc/93/75/23/342937523.db2.gz QBTWIVSVOYPPNY-UHFFFAOYSA-N 0 0 178.235 2.055 50 0 AEAARN S=C1N=NC(c2ccccc2)O1 395525 342937539 /nfs/dbraw/zinc/93/75/39/342937539.db2.gz FOHWXVBZGSVUGO-UHFFFAOYSA-N 0 0 178.216 2.025 50 0 in-vivo AEAARN Cc1c(Cl)cccc1NC=O 394992 342937557 /nfs/dbraw/zinc/93/75/57/342937557.db2.gz SUWRYAVUKJZWLI-UHFFFAOYSA-N 0 0 169.611 2.217 50 0 in-vitro AEAARN CNC(=O)Nc1cc(Cl)ccc1C 395436 342937559 /nfs/dbraw/zinc/93/75/59/342937559.db2.gz OKXLASPIGOYCKC-UHFFFAOYSA-N 0 0 198.653 2.400 50 0 AEAARN CN(C)C(=O)Nc1cccc(Cl)c1 395072 342937562 /nfs/dbraw/zinc/93/75/62/342937562.db2.gz QLQDWOFJALEHSP-UHFFFAOYSA-N 0 0 198.653 2.434 50 0 in-vitro AEAARN Cc1ccc(Cl)cc1NC=O 396338 342937726 /nfs/dbraw/zinc/93/77/26/342937726.db2.gz FRBINQSMLMIWRD-UHFFFAOYSA-N 0 0 169.611 2.217 50 0 AEAARN CNC(=O)Nc1ccc(Cl)cc1C 396546 342937729 /nfs/dbraw/zinc/93/77/29/342937729.db2.gz QEMDCTZUFVIFTO-UHFFFAOYSA-N 0 0 198.653 2.400 50 0 AEAARN CCC(=O)c1ccccc1NC(C)=O 398650 342937732 /nfs/dbraw/zinc/93/77/32/342937732.db2.gz OJXMCSPWMCGQOB-UHFFFAOYSA-N 0 0 191.230 2.238 50 0 AEAARN CNC(=O)Nc1c(C)cccc1Cl 396713 342937750 /nfs/dbraw/zinc/93/77/50/342937750.db2.gz ITOZNSPHXCKTKE-UHFFFAOYSA-N 0 0 198.653 2.400 50 0 AEAARN CCc1cccc(CC)c1NC(N)=O 398079 342937760 /nfs/dbraw/zinc/93/77/60/342937760.db2.gz CBJMZSAIWVLPHX-UHFFFAOYSA-N 0 0 192.262 2.302 50 0 AEAARN Cc1cc(C)c(NC=O)c(C)c1 397870 342937762 /nfs/dbraw/zinc/93/77/62/342937762.db2.gz QNEZBLSIMQMUHQ-UHFFFAOYSA-N 0 0 163.220 2.180 50 0 AEAARN CCOC(=O)Cc1ccc(Cl)cc1 397406 342937765 /nfs/dbraw/zinc/93/77/65/342937765.db2.gz UTWBWFXECVFDPZ-UHFFFAOYSA-N 0 0 198.649 2.446 50 0 in-vitro AEAARN CCc1cccc(C)c1NC(=O)NC 397286 342937769 /nfs/dbraw/zinc/93/77/69/342937769.db2.gz ONBAIZGVUJOHNV-UHFFFAOYSA-N 0 0 192.262 2.309 50 0 AEAARN CC(C)NC(=O)Nc1ccc(F)cc1 398155 342937789 /nfs/dbraw/zinc/93/77/89/342937789.db2.gz VECLQWPZOSSNHC-UHFFFAOYSA-N 0 0 196.225 2.356 50 0 AEAARN CC(C)NC(=O)Nc1ccccc1 396199 342937792 /nfs/dbraw/zinc/93/77/92/342937792.db2.gz CIBUQXSYGPGEGX-UHFFFAOYSA-N 0 0 178.235 2.217 50 0 in-vitro AEAARN CCc1ccc(OC(C)=O)cc1 396586 342937805 /nfs/dbraw/zinc/93/78/05/342937805.db2.gz ANMYMLIUCWWISO-UHFFFAOYSA-N 0 0 164.204 2.174 50 0 AEAARN CC(C)NC(=O)NC1CCCCC1 396362 342937844 /nfs/dbraw/zinc/93/78/44/342937844.db2.gz WFXRBFWBIOWNDJ-UHFFFAOYSA-N 0 0 184.283 2.027 50 0 AEAARN Cc1cccc(Cl)c1NC(N)=O 397983 342937851 /nfs/dbraw/zinc/93/78/51/342937851.db2.gz FDKQZWRZKDIMDW-UHFFFAOYSA-N 0 0 184.626 2.139 50 0 AEAARN CNC(=O)Nc1ccc(C)c(C)c1 396783 342937860 /nfs/dbraw/zinc/93/78/60/342937860.db2.gz SEWYZAWYFWTSLS-UHFFFAOYSA-N 0 0 178.235 2.055 50 0 AEAARN CC(C)NC(=O)Oc1ccccc1F 399223 342937862 /nfs/dbraw/zinc/93/78/62/342937862.db2.gz JPOSCVSTGMMOED-UHFFFAOYSA-N 0 0 197.209 2.323 50 0 AEAARN CC1(C)OC(=O)N[C@H]1c1ccccc1 396165 342937869 /nfs/dbraw/zinc/93/78/69/342937869.db2.gz HSQRCAULDOQKPF-VIFPVBQESA-N 0 0 191.230 2.246 50 0 AEAARN CCc1ccccc1NC(=O)OC 396777 342937871 /nfs/dbraw/zinc/93/78/71/342937871.db2.gz UYAHMJMKOKLRSI-UHFFFAOYSA-N 0 0 179.219 2.427 50 0 AEAARN Cc1ccc(C)c(NC(=O)N(C)C)c1 396524 342937884 /nfs/dbraw/zinc/93/78/84/342937884.db2.gz BWBYEJVXSORQGI-UHFFFAOYSA-N 0 0 192.262 2.397 50 0 AEAARN CCc1ccc(NC(C)=O)cc1 398788 342937886 /nfs/dbraw/zinc/93/78/86/342937886.db2.gz HOPWGOFWAPWHDS-UHFFFAOYSA-N 0 0 163.220 2.207 50 0 AEAARN CNC(=O)Nc1cccc(C)c1C 396629 342937890 /nfs/dbraw/zinc/93/78/90/342937890.db2.gz GKICMYNUSDADOC-UHFFFAOYSA-N 0 0 178.235 2.055 50 0 AEAARN CC(C)OC(=O)NC1CCCCC1 396375 342937893 /nfs/dbraw/zinc/93/78/93/342937893.db2.gz NDVAKXFMBPULSR-UHFFFAOYSA-N 0 0 185.267 2.454 50 0 AEAARN CCC(=O)Nc1cc(Cl)ccc1O 397860 342937894 /nfs/dbraw/zinc/93/78/94/342937894.db2.gz CHOXUMJKBVUGOM-UHFFFAOYSA-N 0 0 199.637 2.394 50 0 AEAARN Cc1ccc(NC(=O)N(C)C)cc1C 396793 342937896 /nfs/dbraw/zinc/93/78/96/342937896.db2.gz WHCJHUNXJNPVFA-UHFFFAOYSA-N 0 0 192.262 2.397 50 0 AEAARN C[C@@]1(c2ccccc2)CCOCO1 397444 342937897 /nfs/dbraw/zinc/93/78/97/342937897.db2.gz UWMUVCPSXOGVND-NSHDSACASA-N 0 0 178.231 2.296 50 0 in-vitro AEAARN CNC(=O)Nc1cc(C)cc(C)c1 397093 342937939 /nfs/dbraw/zinc/93/79/39/342937939.db2.gz XZOQBAKFBNOWNU-UHFFFAOYSA-N 0 0 178.235 2.055 50 0 AEAARN CNC(=O)Oc1ccc(Cl)c(C)c1 401556 342938202 /nfs/dbraw/zinc/93/82/02/342938202.db2.gz CWOGPWIJFSPUMU-UHFFFAOYSA-N 0 0 199.637 2.367 50 0 AEAARN Cc1[nH]c(=O)c(Cl)c(Cl)c1C 401624 342938213 /nfs/dbraw/zinc/93/82/13/342938213.db2.gz RKHXJSXKRSXBOE-UHFFFAOYSA-N 0 0 192.045 2.299 50 0 AEAARN CCC(=O)Nc1ccc(C)cc1 400034 342938219 /nfs/dbraw/zinc/93/82/19/342938219.db2.gz XWSRKIHDBLVVQU-UHFFFAOYSA-N 0 0 163.220 2.344 50 0 AEAARN CN1Cc2cc3ccccc3cc2C1=O 400262 342938234 /nfs/dbraw/zinc/93/82/34/342938234.db2.gz SPHXNJGRMMWNRP-UHFFFAOYSA-N 0 0 197.237 2.425 50 0 AEAARN CNC(=O)Oc1ccc(SC)cc1 399595 342938288 /nfs/dbraw/zinc/93/82/88/342938288.db2.gz YOTYFRXWCPGNJX-UHFFFAOYSA-N 0 0 197.259 2.127 50 0 AEAARN Cc1ccc2oc(=O)cc(C)c2c1 401838 342938316 /nfs/dbraw/zinc/93/83/16/342938316.db2.gz VSSFMDMVOWSDBX-UHFFFAOYSA-N 0 0 174.199 2.410 50 0 AEAARN C[C@H](O)c1c(F)cccc1F 403101 342938345 /nfs/dbraw/zinc/93/83/45/342938345.db2.gz SIYWDKQSSDBLOA-YFKPBYRVSA-N 0 0 158.147 2.018 50 0 in-vitro AEAARN CC(C)c1cc(O)ccc1O 400150 342938355 /nfs/dbraw/zinc/93/83/55/342938355.db2.gz HIGSPBFIOSHWQG-UHFFFAOYSA-N 0 0 152.193 2.221 50 0 endogenous,in-man AEAARN CCn1c(=O)ccc2ccccc21 402526 342938358 /nfs/dbraw/zinc/93/83/58/342938358.db2.gz JRXCUTAHLPYHAY-UHFFFAOYSA-N 0 0 173.215 2.021 50 0 AEAARN CCC(=O)Nc1ccccc1 399967 342938359 /nfs/dbraw/zinc/93/83/59/342938359.db2.gz ZTHRQJQJODGZHV-UHFFFAOYSA-N 0 0 149.193 2.035 50 0 in-vitro AEAARN Clc1nc2ccccc2o1 404788 342938443 /nfs/dbraw/zinc/93/84/43/342938443.db2.gz BBVQDWDBTWSGHQ-UHFFFAOYSA-N 0 0 153.568 2.481 50 0 in-vitro AEAARN COc1ccccc1SC 404209 342938485 /nfs/dbraw/zinc/93/84/85/342938485.db2.gz YCUXDIFPTHNTSR-UHFFFAOYSA-N 0 0 154.234 2.417 50 0 in-vitro AEAARN Oc1ccc(Br)cc1 404316 342938488 /nfs/dbraw/zinc/93/84/88/342938488.db2.gz GZFGOTFRPZRKDS-UHFFFAOYSA-N 0 0 173.009 2.155 50 0 in-vitro AEAARN CC[C@H](O)c1ccccc1OC 404145 342938513 /nfs/dbraw/zinc/93/85/13/342938513.db2.gz VZYLWUFNOMSQSJ-VIFPVBQESA-N 0 0 166.220 2.139 50 0 AEAARN Fc1cc(F)c(F)cc1F 404464 342938515 /nfs/dbraw/zinc/93/85/15/342938515.db2.gz SDXUIOOHCIQXRP-UHFFFAOYSA-N 0 0 150.074 2.243 50 0 in-vitro AEAARN Cc1ccc(Br)cc1N 403348 342938526 /nfs/dbraw/zinc/93/85/26/342938526.db2.gz RXQNKKRGJJRMKD-UHFFFAOYSA-N 0 0 186.052 2.340 50 0 in-vitro AEAARN Oc1cccc(Cl)c1 404329 342938538 /nfs/dbraw/zinc/93/85/38/342938538.db2.gz HORNXRXVQWOLPJ-UHFFFAOYSA-N 0 0 128.558 2.046 50 0 in-vivo AEAARN Cc1cccc(-c2ccccn2)n1 403361 342938546 /nfs/dbraw/zinc/93/85/46/342938546.db2.gz LLCYXFYLGPOKQO-UHFFFAOYSA-N 0 0 170.215 2.452 50 0 AEAARN Cc1cccnc1Cl 403383 342938552 /nfs/dbraw/zinc/93/85/52/342938552.db2.gz RKVUCIFREKHYTL-UHFFFAOYSA-N 0 0 127.574 2.043 50 0 AEAARN CCOC(=O)Cc1cccc(C)c1 404412 342938576 /nfs/dbraw/zinc/93/85/76/342938576.db2.gz RVIWPVAVHHVQIR-UHFFFAOYSA-N 0 0 178.231 2.101 50 0 in-vitro AEAARN COc1ccc2[nH]ccc2c1C 403307 342938603 /nfs/dbraw/zinc/93/86/03/342938603.db2.gz RISMXZVKSIWLMK-UHFFFAOYSA-N 0 0 161.204 2.485 50 0 AEAARN Cc1nc2ccc(F)cc2o1 403993 342938639 /nfs/dbraw/zinc/93/86/39/342938639.db2.gz NRNWPKNYPQHWPG-UHFFFAOYSA-N 0 0 151.140 2.275 50 0 AEAARN Clc1ccc(Br)cn1 404153 342938667 /nfs/dbraw/zinc/93/86/67/342938667.db2.gz PEAOEIWYQVXZMB-UHFFFAOYSA-N 0 0 192.443 2.498 50 0 AEAARN CC[C@@H](O)c1ccccc1OC 404146 342938677 /nfs/dbraw/zinc/93/86/77/342938677.db2.gz VZYLWUFNOMSQSJ-SECBINFHSA-N 0 0 166.220 2.139 50 0 AEAARN CN1CCCC(=O)c2ccccc21 404558 342938687 /nfs/dbraw/zinc/93/86/87/342938687.db2.gz GNNRHEHPHKLWHJ-UHFFFAOYSA-N 0 0 175.231 2.099 50 0 AEAARN Cc1cccc(Cl)c1N 404327 342938714 /nfs/dbraw/zinc/93/87/14/342938714.db2.gz WFNLHDJJZSJARK-UHFFFAOYSA-N 0 0 141.601 2.231 50 0 in-vitro AEAARN Cc1ccc2c(=O)cc(C)[nH]c2c1 405136 342938765 /nfs/dbraw/zinc/93/87/65/342938765.db2.gz PHJAVNZUFBCHEY-UHFFFAOYSA-N 0 0 173.215 2.145 50 0 in-vitro AEAARN Cc1c(N)cnc2ccccc12 405143 342938779 /nfs/dbraw/zinc/93/87/79/342938779.db2.gz HANMWNJJOSJZHD-UHFFFAOYSA-N 0 0 158.204 2.125 50 0 AEAARN Cc1nc(C)c(C)s1 407028 342938790 /nfs/dbraw/zinc/93/87/90/342938790.db2.gz BAMPVSWRQZNDQC-UHFFFAOYSA-N 0 0 127.212 2.068 50 0 endogenous,in-man AEAARN Cc1ccc2ccc(=O)oc2c1 407033 342938792 /nfs/dbraw/zinc/93/87/92/342938792.db2.gz DLHXRDUXNVEIEY-UHFFFAOYSA-N 0 0 160.172 2.101 50 0 biogenic AEAARN Cc1ccc(Cl)c(N)c1 407045 342938844 /nfs/dbraw/zinc/93/88/44/342938844.db2.gz HPSCXFOQUFPEPE-UHFFFAOYSA-N 0 0 141.601 2.231 50 0 AEAARN CC[C@H](C)NC(=O)Cc1ccccc1 405220 342938866 /nfs/dbraw/zinc/93/88/66/342938866.db2.gz IMBKCYFEQQRLSE-JTQLQIEISA-N 0 0 191.274 2.144 50 0 AEAARN Cc1cccc(N2CCCC2=O)c1 406415 342938988 /nfs/dbraw/zinc/93/89/88/342938988.db2.gz XQAACMFZWHCPPN-UHFFFAOYSA-N 0 0 175.231 2.122 50 0 AEAARN Cc1cccc(NC(=O)C(C)(C)C)n1 407572 342939146 /nfs/dbraw/zinc/93/91/46/342939146.db2.gz MAZMJMLUKYPLEI-UHFFFAOYSA-N 0 0 192.262 2.375 50 0 in-vitro AEAARN Cc1ccnc(NC(=O)C(C)(C)C)c1 407570 342939166 /nfs/dbraw/zinc/93/91/66/342939166.db2.gz GMKUFMYZJOPWSH-UHFFFAOYSA-N 0 0 192.262 2.375 50 0 in-vitro AEAARN Nc1ccc(Cl)cc1F 409384 342939186 /nfs/dbraw/zinc/93/91/86/342939186.db2.gz CSFDTBRRIBJILD-UHFFFAOYSA-N 0 0 145.564 2.061 50 0 AEAARN Cc1ccc(C(=O)NCC(C)C)cc1 408067 342939200 /nfs/dbraw/zinc/93/92/00/342939200.db2.gz RSJSUIGBFVLACJ-UHFFFAOYSA-N 0 0 191.274 2.381 50 0 AEAARN Cc1ccc(O)cc1Cl 407449 342939225 /nfs/dbraw/zinc/93/92/25/342939225.db2.gz VQZRLBWPEHFGCD-UHFFFAOYSA-N 0 0 142.585 2.354 50 0 in-vitro AEAARN Cc1cc(C)c2nc(N)sc2c1 409814 342939235 /nfs/dbraw/zinc/93/92/35/342939235.db2.gz JJNKKYPHNWIYFW-UHFFFAOYSA-N 0 0 178.260 2.495 50 0 in-vitro AEAARN Fc1cc(F)c(F)c(F)c1 409290 342939276 /nfs/dbraw/zinc/93/92/76/342939276.db2.gz UHHYOKRQTQBKSB-UHFFFAOYSA-N 0 0 150.074 2.243 50 0 in-vitro AEAARN CC(=O)Nc1cccc2[nH]ccc12 408696 342939279 /nfs/dbraw/zinc/93/92/79/342939279.db2.gz KFOSTPNYFKCANZ-UHFFFAOYSA-N 0 0 174.203 2.126 50 0 AEAARN Cc1cc2nc(N)sc2cc1C 407335 342939297 /nfs/dbraw/zinc/93/92/97/342939297.db2.gz IODWHFFPQHUDAG-UHFFFAOYSA-N 0 0 178.260 2.495 50 0 in-vitro AEAARN Cc1ccc(-c2ccncn2)cc1 407468 342939310 /nfs/dbraw/zinc/93/93/10/342939310.db2.gz ANPZNGHHASMJLS-UHFFFAOYSA-N 0 0 170.215 2.452 50 0 AEAARN S=c1nc(-c2ccccc2)[n-]s1 409839 342939324 /nfs/dbraw/zinc/93/93/24/342939324.db2.gz NAKQCFRTJSBUPT-UHFFFAOYSA-N 0 0 194.284 2.494 50 0 in-vitro AEAARN Cc1ccc(Br)nc1 409192 342939338 /nfs/dbraw/zinc/93/93/38/342939338.db2.gz YWNJQQNBJQUKME-UHFFFAOYSA-N 0 0 172.025 2.153 50 0 in-vitro AEAARN Cc1cc2ccccc2oc1=O 409720 342939345 /nfs/dbraw/zinc/93/93/45/342939345.db2.gz VIIIJFZJKFXOGG-UHFFFAOYSA-N 0 0 160.172 2.101 50 0 AEAARN CC[C@@H](O)c1ccc(OC)c(OC)c1 440648 342939509 /nfs/dbraw/zinc/93/95/09/342939509.db2.gz NMYXSFKGIICIIM-SECBINFHSA-N 0 0 196.246 2.147 50 0 in-vitro AEAARN Cc1cc(=O)c2ccc(Cl)cc2[nH]1 433430 342939526 /nfs/dbraw/zinc/93/95/26/342939526.db2.gz TWYVITBRDNFBNT-UHFFFAOYSA-N 0 0 193.633 2.490 50 0 in-vitro AEAARN Cc1ccc2[nH]c3c(c2c1)CC[C@H]3O 436646 342939567 /nfs/dbraw/zinc/93/95/67/342939567.db2.gz OMVPSCSRXFTITE-LLVKDONJSA-N 0 0 187.242 2.456 50 0 AEAARN CC1(C)C[C@@H](C(N)=S)CCS1 432779 342939573 /nfs/dbraw/zinc/93/95/73/342939573.db2.gz KBEVUYSLWGAHFM-LURJTMIESA-N 0 0 189.349 2.194 50 0 AEAARN CC(C)[C@H]1C(=O)Nc2ccccc21 480258 342939576 /nfs/dbraw/zinc/93/95/76/342939576.db2.gz YGNHYIZZFQBGHY-SNVBAGLBSA-N 0 0 175.231 2.378 50 0 in-vitro AEAARN CC1(C)C(=O)C(C)(C)C1n1cccn1 478292 342939583 /nfs/dbraw/zinc/93/95/83/342939583.db2.gz ROEMBGFHTNEANY-UHFFFAOYSA-N 0 0 192.262 2.059 50 0 AEAARN CC[C@H](C)C(=O)Nc1cc(C)ccn1 477537 342939588 /nfs/dbraw/zinc/93/95/88/342939588.db2.gz GKYQSWGIJXEZOM-VIFPVBQESA-N 0 0 192.262 2.375 50 0 AEAARN Cc1cc2n(C)c3ccccc3n2n1 432188 342939612 /nfs/dbraw/zinc/93/96/12/342939612.db2.gz YKJCBDJYKHDORN-UHFFFAOYSA-N 0 0 185.230 2.134 50 0 AEAARN Cc1ccc2c(C)cc(=O)[nH]c2c1C 421082 342939617 /nfs/dbraw/zinc/93/96/17/342939617.db2.gz QRSYDKNRNVBMFQ-UHFFFAOYSA-N 0 0 187.242 2.453 50 0 biogenic,in-vitro AEAARN CCSC(=O)NCc1ccccn1 480152 342939660 /nfs/dbraw/zinc/93/96/60/342939660.db2.gz GOGDXVUNKJHSNX-UHFFFAOYSA-N 0 0 196.275 2.044 50 0 AEAARN CC(C)[C@@H](NC(N)=O)c1ccccc1 439148 342939662 /nfs/dbraw/zinc/93/96/62/342939662.db2.gz YWUGEJUCGCQXKS-SNVBAGLBSA-N 0 0 192.262 2.052 50 0 AEAARN CC1(C)C[C@H](C(N)=S)CCS1 432780 342939700 /nfs/dbraw/zinc/93/97/00/342939700.db2.gz KBEVUYSLWGAHFM-ZCFIWIBFSA-N 0 0 189.349 2.194 50 0 AEAARN Cc1ccc2c(c1)C(=O)C[C@H](C)O2 482520 342939715 /nfs/dbraw/zinc/93/97/15/342939715.db2.gz KMJGVNLHBBEOQD-QMMMGPOBSA-N 0 0 176.215 2.349 50 0 AEAARN Cc1nc(NC(=O)C2CC2)sc1C 483778 342939894 /nfs/dbraw/zinc/93/98/94/342939894.db2.gz PLNLJGPWQVTNHJ-UHFFFAOYSA-N 0 0 196.275 2.108 50 0 AEAARN CCC(CC)C(=O)Nc1cc(C)on1 483571 342939933 /nfs/dbraw/zinc/93/99/33/342939933.db2.gz YCKKMHDDMCBCLH-UHFFFAOYSA-N 0 0 196.250 2.358 50 0 AEAARN CC1=CC[C@@H](C2OCCO2)CC1 493982 342939938 /nfs/dbraw/zinc/93/99/38/342939938.db2.gz AFEQYBMEZSFBMM-SECBINFHSA-N 0 0 168.236 2.106 50 0 AEAARN C[C@H]1CO[C@H](c2ccccc2)O1 493112 342939944 /nfs/dbraw/zinc/93/99/44/342939944.db2.gz CDIKGISJRLTLRA-WPRPVWTQSA-N 0 0 164.204 2.121 50 0 endogenous,in-man AEAARN CCC(=O)Nc1cccc(C(C)=O)c1 483018 342939972 /nfs/dbraw/zinc/93/99/72/342939972.db2.gz WPKYWZVHSQINPX-UHFFFAOYSA-N 0 0 191.230 2.238 50 0 in-vitro AEAARN Cc1cc2c3nonc3ccc2n1C 494359 342939979 /nfs/dbraw/zinc/93/99/79/342939979.db2.gz XTVMSAJMKAXOLV-UHFFFAOYSA-N 0 0 187.202 2.023 50 0 AEAARN Cc1cc(C)cc(C(=O)N(C)C)c1 496653 342939989 /nfs/dbraw/zinc/93/99/89/342939989.db2.gz FKHDPPCXVFHOMW-UHFFFAOYSA-N 0 0 177.247 2.005 50 0 AEAARN Cc1ccc(O)c(C(C)(C)C)n1 500327 342940000 /nfs/dbraw/zinc/94/00/00/342940000.db2.gz GLANSBWYIOWFBX-UHFFFAOYSA-N 0 0 165.236 2.393 50 0 AEAARN CC1=CCC2(CC1)COCOC2 492889 342940013 /nfs/dbraw/zinc/94/00/13/342940013.db2.gz OHUZTEHGYISAKN-UHFFFAOYSA-N 0 0 168.236 2.107 50 0 AEAARN CC1=CC[C@H](C2OCCO2)CC1 493983 342940046 /nfs/dbraw/zinc/94/00/46/342940046.db2.gz AFEQYBMEZSFBMM-VIFPVBQESA-N 0 0 168.236 2.106 50 0 AEAARN CC1(C)[C@H]2Cc3nocc3[C@@H]1C2 488799 342940060 /nfs/dbraw/zinc/94/00/60/342940060.db2.gz GRGXIBOBMHBUAQ-SVRRBLITSA-N 0 0 163.220 2.360 50 0 biogenic AEAARN Cc1cc2ncccc2cc1N 500365 342940103 /nfs/dbraw/zinc/94/01/03/342940103.db2.gz KVQRYABFFFQRHE-UHFFFAOYSA-N 0 0 158.204 2.125 50 0 AEAARN C[C@H](c1ccccc1)C1OCCO1 492761 342940105 /nfs/dbraw/zinc/94/01/05/342940105.db2.gz SATZAQAJSHXNSJ-SECBINFHSA-N 0 0 178.231 2.163 50 0 in-vitro AEAARN CCCC(=O)Nc1ccc(OC)cc1 491993 342940109 /nfs/dbraw/zinc/94/01/09/342940109.db2.gz JOJWXZRJWDMSQA-UHFFFAOYSA-N 0 0 193.246 2.434 50 0 AEAARN CCc1cc(C)c(O)c(CC)n1 493525 342940111 /nfs/dbraw/zinc/94/01/11/342940111.db2.gz OJTCDHYFBRLNIN-UHFFFAOYSA-N 0 0 165.236 2.220 50 0 AEAARN CN(C)C(=O)c1ccc(Cl)cc1 500219 342940116 /nfs/dbraw/zinc/94/01/16/342940116.db2.gz FARSXMMESQDZMY-UHFFFAOYSA-N 0 0 183.638 2.042 50 0 in-vitro AEAARN C[N@@H+]1CCCC[C@@H]1c1cccnc1 517558 342940283 /nfs/dbraw/zinc/94/02/83/342940283.db2.gz WHAIHNKQZOMXJJ-LLVKDONJSA-N 0 0 176.263 2.238 50 0 biogenic,in-vitro AEAARN CC(C)NC(=O)CCC1CCCC1 505432 342940289 /nfs/dbraw/zinc/94/02/89/342940289.db2.gz OMOZMIKORKAEPT-UHFFFAOYSA-N 0 0 183.295 2.481 50 0 AEAARN Cc1ccc(C(=O)NC(C)C)c(C)c1 514677 342940319 /nfs/dbraw/zinc/94/03/19/342940319.db2.gz PQXBSLQAFRCBKY-UHFFFAOYSA-N 0 0 191.274 2.442 50 0 AEAARN Cc1ccc(C)c(C(=O)NC(C)C)c1 514762 342940323 /nfs/dbraw/zinc/94/03/23/342940323.db2.gz SUXNJKAPDNKBJJ-UHFFFAOYSA-N 0 0 191.274 2.442 50 0 AEAARN Cc1ccc(O)c(CC(C)C)n1 506538 342940344 /nfs/dbraw/zinc/94/03/44/342940344.db2.gz KYQZLPBEJRNTSO-UHFFFAOYSA-N 0 0 165.236 2.294 50 0 AEAARN C[N@@H+]1CCCC[C@H]1c1cccnc1 517556 342940437 /nfs/dbraw/zinc/94/04/37/342940437.db2.gz WHAIHNKQZOMXJJ-NSHDSACASA-N 0 0 176.263 2.238 50 0 biogenic,in-vitro AEAARN CCC(=O)[C@@H]1CCOC(C)(C)C1 501466 342940445 /nfs/dbraw/zinc/94/04/45/342940445.db2.gz GZZHAALQRNEDQO-MRVPVSSYSA-N 0 0 170.252 2.171 50 0 in-vitro AEAARN CN(C)c1ccc2ncccc2c1 506992 342940473 /nfs/dbraw/zinc/94/04/73/342940473.db2.gz BUIHQKXJJJBLGS-UHFFFAOYSA-N 0 0 172.231 2.301 50 0 AEAARN CC1=CC(C)(C)NC(=O)S1 501193 342940510 /nfs/dbraw/zinc/94/05/10/342940510.db2.gz LSKRYKGWFKWXOH-UHFFFAOYSA-N 0 0 157.238 2.125 50 0 AEAARN Cc1cc2nc(N)nc(C)c2cc1C 506445 342940519 /nfs/dbraw/zinc/94/05/19/342940519.db2.gz JHVVHFUCCXBAKY-UHFFFAOYSA-N 0 0 187.246 2.137 50 0 AEAARN O=Cc1cccn1-c1ccccc1 528151 342940690 /nfs/dbraw/zinc/94/06/90/342940690.db2.gz LXEQKKWJDGVPRW-UHFFFAOYSA-N 0 0 171.199 2.290 50 0 in-vitro AEAARN Cc1cc2ncn(C)c2cc1C 519970 342940814 /nfs/dbraw/zinc/94/08/14/342940814.db2.gz LMAVJMARZPTUQH-UHFFFAOYSA-N 0 0 160.220 2.190 50 0 AEAARN Cc1nc2ccccc2cc1O 549872 342940862 /nfs/dbraw/zinc/94/08/62/342940862.db2.gz OMQWBTOTNRMKAK-UHFFFAOYSA-N 0 0 159.188 2.249 50 0 in-vitro AEAARN Cc1ccc(C2N=NC(=S)O2)cc1 529274 342940917 /nfs/dbraw/zinc/94/09/17/342940917.db2.gz RCICTPARDQGART-UHFFFAOYSA-N 0 0 192.243 2.334 50 0 in-vitro AEAARN CCCC(=O)Nc1ccc(N)cc1C 569984 342941153 /nfs/dbraw/zinc/94/11/53/342941153.db2.gz NIJBYCUGXOSOOM-UHFFFAOYSA-N 0 0 192.262 2.316 50 0 AEAARN Cc1cc(N2CCCC2)ccc1C=O 567463 342941161 /nfs/dbraw/zinc/94/11/61/342941161.db2.gz YXOJINLHPFVAAB-UHFFFAOYSA-N 0 0 189.258 2.408 50 0 in-vitro AEAARN Cc1nc(N)sc1C(C)(C)C 796560 342941168 /nfs/dbraw/zinc/94/11/68/342941168.db2.gz WCDNODZFXIBEJD-UHFFFAOYSA-N 0 0 170.281 2.331 50 0 AEAARN Cc1ccc(-n2cccc2)cc1N 797149 342941172 /nfs/dbraw/zinc/94/11/72/342941172.db2.gz NWWCJFJCEIFBAZ-UHFFFAOYSA-N 0 0 172.231 2.368 50 0 AEAARN CC(C)n1c(C=O)nc2ccccc21 781085 342941199 /nfs/dbraw/zinc/94/11/99/342941199.db2.gz GHWMKMLXYMLFPR-UHFFFAOYSA-N 0 0 188.230 2.430 50 0 in-vitro AEAARN Cc1cc(N)ccc1NC(=O)C(C)C 569979 342941216 /nfs/dbraw/zinc/94/12/16/342941216.db2.gz IMKZAFWTXVBTQL-UHFFFAOYSA-N 0 0 192.262 2.172 50 0 in-vitro AEAARN CCC(=O)N[C@H](C)c1ccccc1 578592 342941233 /nfs/dbraw/zinc/94/12/33/342941233.db2.gz QWPVLMCETGYBKC-SECBINFHSA-N 0 0 177.247 2.274 50 0 AEAARN CC[C@H](C)NC(=O)/C=C/c1ccco1 574606 342941247 /nfs/dbraw/zinc/94/12/47/342941247.db2.gz JUZWCGDQUGRYFA-UCUJLANTSA-N 0 0 193.246 2.208 50 0 AEAARN CCC(=O)Nc1ccc(N)cc1Cl 569977 342941251 /nfs/dbraw/zinc/94/12/51/342941251.db2.gz GQPGEZWAHOTHOW-UHFFFAOYSA-N 0 0 198.653 2.271 50 0 in-vitro AEAARN CC(C)c1nc2ccccc2c(=O)[nH]1 802989 342941484 /nfs/dbraw/zinc/94/14/84/342941484.db2.gz NJUQWDLNMJVYMV-UHFFFAOYSA-N 0 0 188.230 2.047 50 0 AEAARN Cc1c(C=O)[nH]c2ccccc12 873709 342941641 /nfs/dbraw/zinc/94/16/41/342941641.db2.gz GHSUORIVDBPKKQ-UHFFFAOYSA-N 0 0 159.188 2.289 50 0 in-vitro AEAARN Cc1coc2c1C(=O)C[C@H](C)C2 899458 342942112 /nfs/dbraw/zinc/94/21/12/342942112.db2.gz SMUXTLISYBPIAU-LURJTMIESA-N 0 0 164.204 2.353 50 0 in-vitro AEAARN CC(C)[C@H]1CC[C@H](C)C[C@@H]1O 967511 342942323 /nfs/dbraw/zinc/94/23/23/342942323.db2.gz NOOLISFMXDJSKH-AEJSXWLSSA-N 0 0 156.269 2.440 50 0 endogenous,in-man AEAARN CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 967520 342942335 /nfs/dbraw/zinc/94/23/35/342942335.db2.gz DSSYKIVIOFKYAU-XCBNKYQSSA-N 0 0 152.237 2.402 50 0 biogenic,fda AEAARN CC(C)Cc1ccncc1 967174 342942353 /nfs/dbraw/zinc/94/23/53/342942353.db2.gz WACPXLKEEAMYCH-UHFFFAOYSA-N 0 0 135.210 2.280 50 0 AEAARN CC1(C)C(=O)[C@@]2(C)CC[C@@H]1C2 967571 342942411 /nfs/dbraw/zinc/94/24/11/342942411.db2.gz LHXDLQBQYFFVNW-XCBNKYQSSA-N 0 0 152.237 2.402 50 0 endogenous,in-man AEAARN Cc1cc(C)c(O)c(C)c1 967332 342942418 /nfs/dbraw/zinc/94/24/18/342942418.db2.gz BPRYUXCVCCNUFE-UHFFFAOYSA-N 0 0 136.194 2.317 50 0 endogenous,in-man AEAARN CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2 967533 342942421 /nfs/dbraw/zinc/94/24/21/342942421.db2.gz DTGKSKDOIYIVQL-QXFUBDJGSA-N 0 0 154.253 2.194 50 0 endogenous,in-man AEAARN Cc1ncccc1Br 966625 342942438 /nfs/dbraw/zinc/94/24/38/342942438.db2.gz AIPWPTPHMIYYOX-UHFFFAOYSA-N 0 0 172.025 2.153 50 0 in-vitro AEAARN CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2 968100 342942446 /nfs/dbraw/zinc/94/24/46/342942446.db2.gz DTGKSKDOIYIVQL-WEDXCCLWSA-N 0 0 154.253 2.194 50 0 endogenous,in-man AEAARN CC(C)[C@H]1CC[C@H](C)C[C@H]1O 967515 342942462 /nfs/dbraw/zinc/94/24/62/342942462.db2.gz NOOLISFMXDJSKH-IVZWLZJFSA-N 0 0 156.269 2.440 50 0 in-man,metabolite AEAARN Cc1ccc(C)c(C)n1 967173 342942490 /nfs/dbraw/zinc/94/24/90/342942490.db2.gz UTBIMNXEDGNJFE-UHFFFAOYSA-N 0 0 121.183 2.007 50 0 AEAARN Cc1cc2nnc(C)n2c2ccccc12 971285 342942643 /nfs/dbraw/zinc/94/26/43/342942643.db2.gz UZKVTJNMCRNIDU-UHFFFAOYSA-N 0 0 197.241 2.499 50 0 in-vitro AEAARN CCc1ccccc1 968270 342942657 /nfs/dbraw/zinc/94/26/57/342942657.db2.gz YNQLUTRBYVCPMQ-UHFFFAOYSA-N 0 0 106.168 2.249 50 0 in-man AEAARN Cc1cccc(NC(=O)CC(C)C)n1 998804 342942659 /nfs/dbraw/zinc/94/26/59/342942659.db2.gz YOCDEDCYUMTKBT-UHFFFAOYSA-N 0 0 192.262 2.375 50 0 AEAARN Cc1cc2nc(C(F)F)cc(C)n2n1 1009260 342942674 /nfs/dbraw/zinc/94/26/74/342942674.db2.gz XTRYFQUOHUVDSA-UHFFFAOYSA-N 0 0 197.188 2.284 50 0 AEAARN Cc1cc(O)ccc1NC(=O)C(C)C 1017083 342942690 /nfs/dbraw/zinc/94/26/90/342942690.db2.gz KMLSSQHIYQVSJP-UHFFFAOYSA-N 0 0 193.246 2.295 50 0 AEAARN CC(C)c1ccc(CO)cc1 968247 342942750 /nfs/dbraw/zinc/94/27/50/342942750.db2.gz OIGWAXDAPKFNCQ-UHFFFAOYSA-N 0 0 150.221 2.302 50 0 endogenous,in-man AEAARN Cc1cc2c([nH]1)CC(C)(C)CC2=O 1017413 342942766 /nfs/dbraw/zinc/94/27/66/342942766.db2.gz UISMCSZGMQXHCU-UHFFFAOYSA-N 0 0 177.247 2.478 50 0 in-vitro AEAARN Cc1ccc(C)cc1 968254 342942812 /nfs/dbraw/zinc/94/28/12/342942812.db2.gz URLKBWYHVLBVBO-UHFFFAOYSA-N 0 0 106.168 2.303 50 0 endogenous,in-man AEAARN Cc1cnsc1Br 1027416 342943039 /nfs/dbraw/zinc/94/30/39/342943039.db2.gz RHSYYJNRUMLECH-UHFFFAOYSA-N 0 0 178.054 2.214 50 0 in-vitro AEAARN Nc1c(-c2ccco2)nc2ccccn12 1029985 342943123 /nfs/dbraw/zinc/94/31/23/342943123.db2.gz QCRHHPVVTXYCGI-UHFFFAOYSA-N 0 0 199.213 2.177 50 0 in-vitro AEAARN CC1CCC(CCO)CC1 1057145 342943156 /nfs/dbraw/zinc/94/31/56/342943156.db2.gz HIORXFCYDCJZPW-UHFFFAOYSA-N 0 0 142.242 2.195 50 0 AEAARN CN(C)c1nc(=S)ss1 1036037 342943216 /nfs/dbraw/zinc/94/32/16/342943216.db2.gz IDRNGWAVAQNFSE-UHFFFAOYSA-N 0 0 178.307 2.000 50 0 AEAARN CCC1(O)CCCCC1 1057147 342943284 /nfs/dbraw/zinc/94/32/84/342943284.db2.gz BUCJHJXFXUZJHL-UHFFFAOYSA-N 0 0 128.215 2.092 50 0 in-vitro AEAARN Cc1cc(C)c(CO)c(C)c1 1081095 342943502 /nfs/dbraw/zinc/94/35/02/342943502.db2.gz LODDFDHPSIYCTK-UHFFFAOYSA-N 0 0 150.221 2.104 50 0 in-vitro AEAARN CC1(C)[C@@H](O)[C@@]2(C)CC[C@@H]1C2 1081099 342943732 /nfs/dbraw/zinc/94/37/32/342943732.db2.gz IAIHUHQCLTYTSF-MRTMQBJTSA-N 0 0 154.253 2.194 50 0 endogenous,in-man AEAARN Cc1cc(C)c(C)c(O)c1 1235982 342943587 /nfs/dbraw/zinc/94/35/87/342943587.db2.gz OGRAOKJKVGDSFR-UHFFFAOYSA-N 0 0 136.194 2.317 50 0 in-vitro AEAARN Cc1cc2ccccc2n1C 1081266 342943615 /nfs/dbraw/zinc/94/36/15/342943615.db2.gz BJMUOUXGBFNLSN-UHFFFAOYSA-N 0 0 145.205 2.487 50 0 in-vitro AEAARN c1cnc2c(c1)CCCCC2 1081101 342943623 /nfs/dbraw/zinc/94/36/23/342943623.db2.gz CULUYAUTCSKQNM-UHFFFAOYSA-N 0 0 147.221 2.351 50 0 AEAARN CC1(C)[C@H]2CC=C(CCO)[C@@H]1C2 1087344 342943634 /nfs/dbraw/zinc/94/36/34/342943634.db2.gz ROKSAUSPJGWCSM-UWVGGRQHSA-N 0 0 166.264 2.361 50 0 endogenous,in-man AEAARN Cc1cc2ccccc2[nH]1 1088076 342943700 /nfs/dbraw/zinc/94/37/00/342943700.db2.gz BHNHHSOHWZKFOX-UHFFFAOYSA-N 0 0 131.178 2.476 50 0 in-vitro AEAARN Cc1ccc2cccnc2c1O 1233329 342943724 /nfs/dbraw/zinc/94/37/24/342943724.db2.gz LUOZEWPJSYBORW-UHFFFAOYSA-N 0 0 159.188 2.249 50 0 in-vitro AEAARN Cc1cc(F)cc(C)c1N 1280951 342943951 /nfs/dbraw/zinc/94/39/51/342943951.db2.gz MPNDLCBMLBACDD-UHFFFAOYSA-N 0 0 139.173 2.025 50 0 AEAARN CC1(C)CN(c2ccc(F)cc2)C1=O 1387693 342944368 /nfs/dbraw/zinc/94/43/68/342944368.db2.gz LEGLDTIJHGNTIF-UHFFFAOYSA-N 0 0 193.221 2.199 50 0 AEAARN Cc1ccc(N2CSCC2=O)cc1 1391014 342944384 /nfs/dbraw/zinc/94/43/84/342944384.db2.gz VUTWEWRFHZLTDE-UHFFFAOYSA-N 0 0 193.271 2.032 50 0 AEAARN CN(C)c1n[nH]cc1-c1ccccc1 1385223 342944394 /nfs/dbraw/zinc/94/43/94/342944394.db2.gz GIJOYLGBBOFNRD-UHFFFAOYSA-N 0 0 187.246 2.143 50 0 AEAARN Cc1cccnc1NC(=O)C(C)(C)C 1392843 342944425 /nfs/dbraw/zinc/94/44/25/342944425.db2.gz ZBCUAOCZXRLXRZ-UHFFFAOYSA-N 0 0 192.262 2.375 50 0 in-vitro AEAARN Oc1ccc(F)c2cccnc12 1385182 342944461 /nfs/dbraw/zinc/94/44/61/342944461.db2.gz YHXLEKUJMPEQAJ-UHFFFAOYSA-N 0 0 163.151 2.080 50 0 in-vitro AEAARN CC(C)(C)C(=O)C=C1NC(=O)CS1 1385190 342944470 /nfs/dbraw/zinc/94/44/70/342944470.db2.gz LOVQGTWYUKVXQM-UHFFFAOYSA-N 0 0 199.275 2.006 50 0 in-vitro AEAARN Cc1ccsc1-c1ccnc(N)n1 1384212 342944539 /nfs/dbraw/zinc/94/45/39/342944539.db2.gz FQQZSGNHBBJFAY-UHFFFAOYSA-N 0 0 191.259 2.096 50 0 AEAARN Cc1cc(=O)n(C)c2c(C)cccc12 1394028 342944543 /nfs/dbraw/zinc/94/45/43/342944543.db2.gz ZBRYDEQMZONEKV-UHFFFAOYSA-N 0 0 187.242 2.155 50 0 AEAARN Cc1nc(-c2cnoc2C)cs1 1392463 342944550 /nfs/dbraw/zinc/94/45/50/342944550.db2.gz RFEMBDYIVOPXDL-UHFFFAOYSA-N 0 0 180.232 2.415 50 0 AEAARN Cc1noc(C)c1COC(C)C 1383223 342944638 /nfs/dbraw/zinc/94/46/38/342944638.db2.gz YLDCJHZBHMUVRM-UHFFFAOYSA-N 0 0 169.224 2.216 50 0 AEAARN Cc1ccc2cccnc2c1N 1389802 342944703 /nfs/dbraw/zinc/94/47/03/342944703.db2.gz LOVKAXWPSDVFJO-UHFFFAOYSA-N 0 0 158.204 2.125 50 0 in-vitro AEAARN Cc1ccc2[nH]cc(C=O)c2c1 1304646 342944707 /nfs/dbraw/zinc/94/47/07/342944707.db2.gz ZTNQWTPWKNDRNF-UHFFFAOYSA-N 0 0 159.188 2.289 50 0 in-vitro AEAARN O=Cc1cccn1-c1ccccc1F 1404881 342944795 /nfs/dbraw/zinc/94/47/95/342944795.db2.gz OZPMLPOKUHSRIC-UHFFFAOYSA-N 0 0 189.189 2.429 50 0 in-vitro AEAARN CC(=O)Nc1cccc(F)c1C 1404067 342944966 /nfs/dbraw/zinc/94/49/66/342944966.db2.gz DRWDVKWDDZYKLW-UHFFFAOYSA-N 0 0 167.183 2.093 50 0 in-vitro AEAARN CCc1ccc(/C=C/C(=O)OC)cc1 1396172 342944973 /nfs/dbraw/zinc/94/49/73/342944973.db2.gz QIOWPRYONMOYMW-CMDGGOBGSA-N 0 0 190.242 2.435 50 0 AEAARN Cc1ccc(N2CCCC2=O)cc1C 1395849 342945007 /nfs/dbraw/zinc/94/50/07/342945007.db2.gz GSLPUNOKUQQOMP-UHFFFAOYSA-N 0 0 189.258 2.430 50 0 AEAARN Cc1noc(-n2cccc2)c1Cl 1394913 342945036 /nfs/dbraw/zinc/94/50/36/342945036.db2.gz DMQIQECQVSOFMO-UHFFFAOYSA-N 0 0 182.610 2.427 50 0 AEAARN CN(C)C(=S)Cc1ccccc1 1443841 342945206 /nfs/dbraw/zinc/94/52/06/342945206.db2.gz WLOKDAWGDBJTFR-UHFFFAOYSA-N 0 0 179.288 2.118 50 0 in-vitro AEAARN Cc1ncc(-c2ccc(N)cc2)o1 1442038 342945309 /nfs/dbraw/zinc/94/53/09/342945309.db2.gz AZABYWRROKMRRC-UHFFFAOYSA-N 0 0 174.203 2.232 50 0 in-vitro AEAARN CC(C)NC(=O)c1cccn1C(C)C 1459120 342945645 /nfs/dbraw/zinc/94/56/45/342945645.db2.gz YMMGTCZHKAYYAA-UHFFFAOYSA-N 0 0 194.278 2.207 50 0 AEAARN CC(C)CC(=O)N1CCCC[C@@H]1C 1456497 342945682 /nfs/dbraw/zinc/94/56/82/342945682.db2.gz JHSBCXDEYHDBAH-JTQLQIEISA-N 0 0 183.295 2.434 50 0 AEAARN CC(C)NC(=O)C1CCCCC1 1480320 342945733 /nfs/dbraw/zinc/94/57/33/342945733.db2.gz ABESZBBWDFJISN-UHFFFAOYSA-N 0 0 169.268 2.091 50 0 AEAARN C[C@H]1CCCN(C(=O)c2ccco2)C1 1456463 342945739 /nfs/dbraw/zinc/94/57/39/342945739.db2.gz LZVNFKBOHLQWSY-VIFPVBQESA-N 0 0 193.246 2.152 50 0 AEAARN CCn1cnc2ccccc21 1473033 342945824 /nfs/dbraw/zinc/94/58/24/342945824.db2.gz WVNMLOGVAVGQIT-UHFFFAOYSA-N 0 0 146.193 2.056 50 0 AEAARN CC1(C)CC(=O)c2ccoc2C1 1448408 342945851 /nfs/dbraw/zinc/94/58/51/342945851.db2.gz RVZYKXUAFRJYAT-UHFFFAOYSA-N 0 0 164.204 2.435 50 0 in-vitro AEAARN Cc1csc(-n2cccc2C=O)n1 1527332 342946123 /nfs/dbraw/zinc/94/61/23/342946123.db2.gz BXZFIRWZRVSSGM-UHFFFAOYSA-N 0 0 192.243 2.055 50 0 in-vitro AEAARN Cc1ccc2nc(C=O)ccc2c1 1526652 342946142 /nfs/dbraw/zinc/94/61/42/342946142.db2.gz DAPDFTQLJHLWBI-UHFFFAOYSA-N 0 0 171.199 2.356 50 0 in-vitro AEAARN Cc1ccc(-c2cccc(=O)[nH]2)cc1 1513990 342946143 /nfs/dbraw/zinc/94/61/43/342946143.db2.gz VKNQQUHTPUVQJD-UHFFFAOYSA-N 0 0 185.226 2.350 50 0 in-vitro AEAARN Cc1ccnc(-n2cccc2)c1 1519971 342946146 /nfs/dbraw/zinc/94/61/46/342946146.db2.gz IYQKSFDFSHYLNT-UHFFFAOYSA-N 0 0 158.204 2.181 50 0 AEAARN CCCCC1(O)CCCC1 1561953 342947470 /nfs/dbraw/zinc/94/74/70/342947470.db2.gz GQTUSXZITATQAM-UHFFFAOYSA-N 0 0 142.242 2.482 50 0 AEAARN NC(=S)c1ccc2ccccc2c1 1571121 342948139 /nfs/dbraw/zinc/94/81/39/342948139.db2.gz ZQGJZFKITDDUEH-UHFFFAOYSA-N 0 0 187.267 2.474 50 0 AEAARN Cc1ccc(N(C)C)cc1 1577032 342948343 /nfs/dbraw/zinc/94/83/43/342948343.db2.gz GYVGXEWAOAAJEU-UHFFFAOYSA-N 0 0 135.210 2.061 50 0 AEAARN Cc1cccc(N(C)C)c1 1577033 342948360 /nfs/dbraw/zinc/94/83/60/342948360.db2.gz CWOMTHDOJCARBY-UHFFFAOYSA-N 0 0 135.210 2.061 50 0 in-vitro AEAARN CCC1CCC(=O)CC1 1577378 342948456 /nfs/dbraw/zinc/94/84/56/342948456.db2.gz OKSDJGWHKXFVME-UHFFFAOYSA-N 0 0 126.199 2.156 50 0 in-vitro AEAARN CCCCOC(=O)c1ccccc1O 1576866 342948508 /nfs/dbraw/zinc/94/85/08/342948508.db2.gz YFDUWSBGVPBWKF-UHFFFAOYSA-N 0 0 194.230 2.349 50 0 endogenous,in-man AEAARN CC[C@@H]1CCCC(=O)C1 1577375 342948540 /nfs/dbraw/zinc/94/85/40/342948540.db2.gz IEVRHAUJJJBXFH-SSDOTTSWSA-N 0 0 126.199 2.156 50 0 in-vitro AEAARN CCc1c(C)[nH]c(C=O)c1C 1574405 342948552 /nfs/dbraw/zinc/94/85/52/342948552.db2.gz VHIKIUXLJPZNCA-UHFFFAOYSA-N 0 0 151.209 2.006 50 0 in-vitro AEAARN CCCCS(=O)(=O)CCCC 1577165 342948568 /nfs/dbraw/zinc/94/85/68/342948568.db2.gz AIDFJGKWTOULTC-UHFFFAOYSA-N 0 0 178.297 2.001 50 0 in-vitro AEAARN OCCSCc1ccc(F)cc1 1580148 342948750 /nfs/dbraw/zinc/94/87/50/342948750.db2.gz ZPOGPEPCFFSJEK-UHFFFAOYSA-N 0 0 186.251 2.051 50 0 in-vitro AEAARN c1c[nH]c(-c2ccc[nH]2)c1 1581224 342948949 /nfs/dbraw/zinc/94/89/49/342948949.db2.gz ULUNQYODBKLBOE-UHFFFAOYSA-N 0 0 132.166 2.010 50 0 in-vitro AEAARN CCCNC(=O)c1ccccc1Cl 1598582 342950675 /nfs/dbraw/zinc/95/06/75/342950675.db2.gz VJLMNWHJVYHPCP-UHFFFAOYSA-N 0 0 197.665 2.480 50 0 AEAARN CC1(C)CCC[C@]2(C)OC(=O)C=C12 1583510 342949302 /nfs/dbraw/zinc/94/93/02/342949302.db2.gz IMKHDCBNRDRUEB-NSHDSACASA-N 0 0 180.247 2.438 50 0 endogenous,in-man AEAARN CCCCCCNC(=O)CCC 1586493 342949449 /nfs/dbraw/zinc/94/94/49/342949449.db2.gz YRVDTEDFGDNSLD-UHFFFAOYSA-N 0 0 171.284 2.483 50 0 AEAARN CCCCc1ccncc1 1587745 342949459 /nfs/dbraw/zinc/94/94/59/342949459.db2.gz LWMDPZVQAMQFOC-UHFFFAOYSA-N 0 0 135.210 2.424 50 0 in-vitro AEAARN CCC(C)(C)Cl 1586305 342949473 /nfs/dbraw/zinc/94/94/73/342949473.db2.gz CRNIHJHMEQZAAS-UHFFFAOYSA-N 0 0 106.596 2.414 50 0 AEAARN CCCCc1ccccn1 1587744 342949476 /nfs/dbraw/zinc/94/94/76/342949476.db2.gz ADSOSINJPNKUJK-UHFFFAOYSA-N 0 0 135.210 2.424 50 0 AEAARN CCCCCOC(=O)CC 1586315 342949548 /nfs/dbraw/zinc/94/95/48/342949548.db2.gz TWSRVQVEYJNFKQ-UHFFFAOYSA-N 0 0 144.214 2.130 50 0 endogenous,in-man AEAARN CCCCOC(=O)c1ccc(O)cc1 1586769 342949564 /nfs/dbraw/zinc/94/95/64/342949564.db2.gz QFOHBWFCKVYLES-UHFFFAOYSA-N 0 0 194.230 2.349 50 0 endogenous,in-man AEAARN CCCCOC(=O)c1ccccn1 1587736 342949572 /nfs/dbraw/zinc/94/95/72/342949572.db2.gz HZUPDAXALKWCGX-UHFFFAOYSA-N 0 0 179.219 2.039 50 0 AEAARN CCC(O)(CC)C(C)C 1587685 342949608 /nfs/dbraw/zinc/94/96/08/342949608.db2.gz DMHIJUVUPKCGLJ-UHFFFAOYSA-N 0 0 130.231 2.194 50 0 in-vitro AEAARN CCCCCC(C)(C)O 1587683 342949634 /nfs/dbraw/zinc/94/96/34/342949634.db2.gz ACBMYYVZWKYLIP-UHFFFAOYSA-N 0 0 130.231 2.338 50 0 AEAARN CCCC1(O)CCCCC1 1589674 342949897 /nfs/dbraw/zinc/94/98/97/342949897.db2.gz PYLPYOPJKOJRNP-UHFFFAOYSA-N 0 0 142.242 2.482 50 0 AEAARN Cc1c(C)c(O)c(C)c(C)c1O 1594238 342949948 /nfs/dbraw/zinc/94/99/48/342949948.db2.gz SUNVJLYYDZCIIK-UHFFFAOYSA-N 0 0 166.220 2.331 50 0 in-vitro AEAARN C[C@H]1CCCC(C)(C)C1=O 1594272 342950108 /nfs/dbraw/zinc/95/01/08/342950108.db2.gz ZPVOLGVTNLDBFI-ZETCQYMHSA-N 0 0 140.226 2.402 50 0 endogenous,in-man AEAARN CC[C@@](C)(O)Cc1ccccc1 1597480 342950389 /nfs/dbraw/zinc/95/03/89/342950389.db2.gz FTZBYXCNXOPJEL-LLVKDONJSA-N 0 0 164.248 2.390 50 0 in-vitro AEAARN CC(=O)OCCCc1ccccc1 1597265 342950485 /nfs/dbraw/zinc/95/04/85/342950485.db2.gz JRJGKUTZNBZHNK-UHFFFAOYSA-N 0 0 178.231 2.182 50 0 endogenous,in-man AEAARN CC(=O)c1cc(C)cs1 1596527 342950507 /nfs/dbraw/zinc/95/05/07/342950507.db2.gz NFZNHUNPIJPRMP-UHFFFAOYSA-N 0 0 140.207 2.259 50 0 in-vitro AEAARN CCCCCNC(=O)CCC 1597739 342950548 /nfs/dbraw/zinc/95/05/48/342950548.db2.gz FXLPZZFKRQDGQW-UHFFFAOYSA-N 0 0 157.257 2.093 50 0 in-vitro AEAARN CCCCOc1ccc(CCO)cc1 1599435 342950730 /nfs/dbraw/zinc/95/07/30/342950730.db2.gz OGDHARHCLWPETP-UHFFFAOYSA-N 0 0 194.274 2.400 50 0 in-vitro AEAARN CCCC[C@H](C)[C@H](C)O 1598498 342950737 /nfs/dbraw/zinc/95/07/37/342950737.db2.gz SZERMVMTUUAYML-YUMQZZPRSA-N 0 0 130.231 2.194 50 0 in-vitro AEAARN CCCC[C@H](C)[C@@H](C)O 1598496 342950753 /nfs/dbraw/zinc/95/07/53/342950753.db2.gz SZERMVMTUUAYML-JGVFFNPUSA-N 0 0 130.231 2.194 50 0 in-vitro AEAARN CCCC[C@@H](C)[C@H](C)O 1598497 342950798 /nfs/dbraw/zinc/95/07/98/342950798.db2.gz SZERMVMTUUAYML-SFYZADRCSA-N 0 0 130.231 2.194 50 0 in-vitro AEAARN CC(C)NC(=O)/C=C/c1ccccc1 1599109 342950843 /nfs/dbraw/zinc/95/08/43/342950843.db2.gz AVAHCIRTDWIRQJ-CMDGGOBGSA-N 0 0 189.258 2.224 50 0 AEAARN CC(C)Oc1ccc(O)cc1 1600074 342950900 /nfs/dbraw/zinc/95/09/00/342950900.db2.gz QEYQMWSESURNPP-UHFFFAOYSA-N 0 0 152.193 2.179 50 0 AEAARN CC(C)C(=O)Cc1ccccc1 1599545 342950910 /nfs/dbraw/zinc/95/09/10/342950910.db2.gz ZATIMOAGKJEVGN-UHFFFAOYSA-N 0 0 162.232 2.454 50 0 AEAARN Cc1ccc2[nH]ccc2c1 1605250 342951736 /nfs/dbraw/zinc/95/17/36/342951736.db2.gz YPKBCLZFIYBSHK-UHFFFAOYSA-N 0 0 131.178 2.476 50 0 in-vitro AEAARN CC[C@H](C)[C@@H](O)C(C)C 1609570 342952105 /nfs/dbraw/zinc/95/21/05/342952105.db2.gz UCRQJBCLZKHOGX-YUMQZZPRSA-N 0 0 130.231 2.049 50 0 AEAARN CC1CCCC1 1615315 342952288 /nfs/dbraw/zinc/95/22/88/342952288.db2.gz GDOPTJXRTPNYNR-UHFFFAOYSA-N 0 0 84.162 2.197 50 0 endogenous,in-man AEAARN CC[C@H](C)[C@@H](C)[C@@H](C)O 1615755 342952295 /nfs/dbraw/zinc/95/22/95/342952295.db2.gz LBJWJHMCZHKLQU-XLPZGREQSA-N 0 0 130.231 2.049 50 0 in-vitro AEAARN CCCCC/C=C/C(=O)OC 1613340 342952322 /nfs/dbraw/zinc/95/23/22/342952322.db2.gz CJBQSBZJDJHMLF-BQYQJAHWSA-N 0 0 156.225 2.296 50 0 endogenous,in-man AEAARN CC[C@H](O)C1CCCCC1 1615759 342952333 /nfs/dbraw/zinc/95/23/33/342952333.db2.gz JVTXOMXEPFDMHB-VIFPVBQESA-N 0 0 142.242 2.338 50 0 AEAARN CC[C@@](C)(O)CC(C)C 1615756 342952342 /nfs/dbraw/zinc/95/23/42/342952342.db2.gz INMGJWCKWKKMPN-MRVPVSSYSA-N 0 0 130.231 2.194 50 0 AEAARN CCCC[C@](C)(O)CC 1622090 342952522 /nfs/dbraw/zinc/95/25/22/342952522.db2.gz PQOSNJHBSNZITJ-MRVPVSSYSA-N 0 0 130.231 2.338 50 0 in-vitro AEAARN CC[C@H](O)c1ccccc1 1622057 342952538 /nfs/dbraw/zinc/95/25/38/342952538.db2.gz DYUQAZSOFZSPHD-VIFPVBQESA-N 0 0 136.194 2.130 50 0 endogenous,in-man AEAARN CC1(C)COC(Cc2ccccc2)=N1 1619113 342952680 /nfs/dbraw/zinc/95/26/80/342952680.db2.gz GPBCTHQIXXYBHQ-UHFFFAOYSA-N 0 0 189.258 2.436 50 0 AEAARN Cc1ccc([C@@H](O)C2CC2)cc1 1627109 342952984 /nfs/dbraw/zinc/95/29/84/342952984.db2.gz MRBYWQHXPYOYEW-LLVKDONJSA-N 0 0 162.232 2.438 50 0 AEAARN OC1(c2ccccc2)CCCC1 1627187 342952996 /nfs/dbraw/zinc/95/29/96/342952996.db2.gz ITHZGJVAQFFNCZ-UHFFFAOYSA-N 0 0 162.232 2.448 50 0 in-vitro AEAARN CCc1cccc(OC)c1 1627100 342953075 /nfs/dbraw/zinc/95/30/75/342953075.db2.gz DWLZULQNIPIABE-UHFFFAOYSA-N 0 0 136.194 2.258 50 0 in-vitro AEAARN CCCCNC(=O)c1ccccc1 1634220 342953362 /nfs/dbraw/zinc/95/33/62/342953362.db2.gz BAULSHLTGVOYKM-UHFFFAOYSA-N 0 0 177.247 2.217 50 0 AEAARN CCCCO[C@@H]1CCCCO1 1632738 342953367 /nfs/dbraw/zinc/95/33/67/342953367.db2.gz HVHNQFALNKRKQY-VIFPVBQESA-N 0 0 158.241 2.330 50 0 AEAARN CC[C@H](C)[C@@](C)(O)CC 1632726 342953378 /nfs/dbraw/zinc/95/33/78/342953378.db2.gz FJXOYCIYKQJAAF-YUMQZZPRSA-N 0 0 130.231 2.194 50 0 in-vitro AEAARN C[C@H]1CCC(=O)N1c1ccccc1 1632753 342953393 /nfs/dbraw/zinc/95/33/93/342953393.db2.gz VKSABXHARNALNR-VIFPVBQESA-N 0 0 175.231 2.202 50 0 AEAARN CC[C@H](C)[C@](C)(O)CC 1632724 342953433 /nfs/dbraw/zinc/95/34/33/342953433.db2.gz FJXOYCIYKQJAAF-JGVFFNPUSA-N 0 0 130.231 2.194 50 0 in-vitro AEAARN CC1=N/C(=C\c2cccs2)C(=O)O1 1637128 342953483 /nfs/dbraw/zinc/95/34/83/342953483.db2.gz FNIJNQKPASQIFL-YVMONPNESA-N 0 0 193.227 2.064 50 0 in-vitro AEAARN CCCC[NH2+]Cc1ccco1 1632729 342953493 /nfs/dbraw/zinc/95/34/93/342953493.db2.gz FTACOWCYJXGWAM-UHFFFAOYSA-N 0 0 153.225 2.169 50 0 in-vitro AEAARN CC(C)[C@@H]1CCCC[C@@H]1O 1640838 342953664 /nfs/dbraw/zinc/95/36/64/342953664.db2.gz IXVGVVQGNQZQGD-IUCAKERBSA-N 0 0 142.242 2.194 50 0 in-vitro AEAARN CCCCOC(=O)c1cccnc1 1641644 342953718 /nfs/dbraw/zinc/95/37/18/342953718.db2.gz DQULIMIQTCDUAN-UHFFFAOYSA-N 0 0 179.219 2.039 50 0 in-vitro AEAARN CC(C)[C@H]1CCCC[C@@H]1O 1640837 342953763 /nfs/dbraw/zinc/95/37/63/342953763.db2.gz IXVGVVQGNQZQGD-BDAKNGLRSA-N 0 0 142.242 2.194 50 0 in-vitro AEAARN Clc1nc(Cl)c2c(n1)CCC2 1641358 342953785 /nfs/dbraw/zinc/95/37/85/342953785.db2.gz GDHHAOFBLGZCMI-UHFFFAOYSA-N 0 0 189.045 2.272 50 0 in-vitro AEAARN CC(C)=CBr 1639905 342953847 /nfs/dbraw/zinc/95/38/47/342953847.db2.gz DEFNUDNHTUZJAL-UHFFFAOYSA-N 0 0 135.004 2.305 50 0 in-vitro AEAARN CC[C@@H]1CCCCC1=O 1640033 342953874 /nfs/dbraw/zinc/95/38/74/342953874.db2.gz WKYYYUWKFPFVEY-SSDOTTSWSA-N 0 0 126.199 2.156 50 0 in-vitro AEAARN CC(C)[C@@H]1CCCC[C@H]1O 1640836 342953889 /nfs/dbraw/zinc/95/38/89/342953889.db2.gz IXVGVVQGNQZQGD-DTWKUNHWSA-N 0 0 142.242 2.194 50 0 in-vitro AEAARN CC(C)[C@H]1CCCC[C@H]1O 1640835 342953910 /nfs/dbraw/zinc/95/39/10/342953910.db2.gz IXVGVVQGNQZQGD-RKDXNWHRSA-N 0 0 142.242 2.194 50 0 in-vitro AEAARN Cc1cccc(F)c1 1648278 342954014 /nfs/dbraw/zinc/95/40/14/342954014.db2.gz BTQZKHUEUDPRST-UHFFFAOYSA-N 0 0 110.131 2.134 50 0 AEAARN Cc1cc(N)nc2ccccc12 1646696 342954040 /nfs/dbraw/zinc/95/40/40/342954040.db2.gz LAKQBTPNPXHTNB-UHFFFAOYSA-N 0 0 158.204 2.125 50 0 in-vitro AEAARN Cc1ccccc1F 1648277 342954151 /nfs/dbraw/zinc/95/41/51/342954151.db2.gz MMZYCBHLNZVROM-UHFFFAOYSA-N 0 0 110.131 2.134 50 0 AEAARN Cc1ccc(F)cc1 1648279 342954190 /nfs/dbraw/zinc/95/41/90/342954190.db2.gz WRWPPGUCZBJXKX-UHFFFAOYSA-N 0 0 110.131 2.134 50 0 in-vitro AEAARN CCCC(O)(CC)CC 1646249 342954199 /nfs/dbraw/zinc/95/41/99/342954199.db2.gz WNDLTOTUHMHNOC-UHFFFAOYSA-N 0 0 130.231 2.338 50 0 in-vitro AEAARN CCCC(=O)CCC 1648177 342954215 /nfs/dbraw/zinc/95/42/15/342954215.db2.gz HCFAJYNVAYBARA-UHFFFAOYSA-N 0 0 114.188 2.156 50 0 endogenous,in-man AEAARN CCc1cc(C)cc(O)c1 1648306 342954231 /nfs/dbraw/zinc/95/42/31/342954231.db2.gz XTCHLXABLZQNNN-UHFFFAOYSA-N 0 0 136.194 2.263 50 0 endogenous,in-man AEAARN CCNc1ccc(C)cc1 1648310 342954237 /nfs/dbraw/zinc/95/42/37/342954237.db2.gz AASABFUMCBTXRL-UHFFFAOYSA-N 0 0 135.210 2.427 50 0 AEAARN CCC1OC(CC)OC(CC)O1 1646630 342954239 /nfs/dbraw/zinc/95/42/39/342954239.db2.gz GYBGKXFOKOSPLS-UHFFFAOYSA-N 0 0 174.240 2.258 50 0 endogenous,in-man AEAARN CCCCCC[C@@H](C)O 1653215 342954308 /nfs/dbraw/zinc/95/43/08/342954308.db2.gz SJWFXCIHNDVPSH-MRVPVSSYSA-N 0 0 130.231 2.338 50 0 endogenous,in-man AEAARN CN1CCc2c([nH]c3ccccc23)C1 1649427 342954376 /nfs/dbraw/zinc/95/43/76/342954376.db2.gz JOFKCNJIUXPJAC-UHFFFAOYSA-N 0 0 186.258 2.156 50 0 endogenous,in-man AEAARN CC(C)Cc1cc(O)ccc1O 1654154 342954398 /nfs/dbraw/zinc/95/43/98/342954398.db2.gz SVQYCWCFQLUSIL-UHFFFAOYSA-N 0 0 166.220 2.296 50 0 AEAARN Cc1cc(C)c(C=O)c(C)c1 1651948 342954437 /nfs/dbraw/zinc/95/44/37/342954437.db2.gz HIKRJHFHGKZKRI-UHFFFAOYSA-N 0 0 148.205 2.424 50 0 endogenous,in-man AEAARN Cc1cc(O)c(Cl)cc1O 1651913 342954492 /nfs/dbraw/zinc/95/44/92/342954492.db2.gz LZHKJAPIYWJZKF-UHFFFAOYSA-N 0 0 158.584 2.060 50 0 AEAARN CCCCOc1ccccn1 1656320 342954771 /nfs/dbraw/zinc/95/47/71/342954771.db2.gz OFLSKXBALZCMCX-UHFFFAOYSA-N 0 0 151.209 2.261 50 0 in-vitro AEAARN OC1(c2ccccc2)CCC1 1660014 342954864 /nfs/dbraw/zinc/95/48/64/342954864.db2.gz LHXASHUXCRQHPZ-UHFFFAOYSA-N 0 0 148.205 2.058 50 0 in-vitro AEAARN C/C=C/C(=O)Nc1ccccc1 1662525 342955167 /nfs/dbraw/zinc/95/51/67/342955167.db2.gz BZSYYMAHNJHZCB-QHHAFSJGSA-N 0 0 161.204 2.201 50 0 AEAARN CC1(C)OC(=O)[C@H](c2ccccc2)O1 1670374 342955919 /nfs/dbraw/zinc/95/59/19/342955919.db2.gz JKKLKPFEVGIRGI-VIFPVBQESA-N 0 0 192.214 2.037 50 0 biogenic,in-vitro AEAARN Cc1cc(C)c(O)cc1C 1670908 342956419 /nfs/dbraw/zinc/95/64/19/342956419.db2.gz VXSCPERJHPWROZ-UHFFFAOYSA-N 0 0 136.194 2.317 50 0 AEAARN Cc1ccc(O)c(C)c1 1672873 342956439 /nfs/dbraw/zinc/95/64/39/342956439.db2.gz KUFFULVDNCHOFZ-UHFFFAOYSA-N 0 0 122.167 2.009 50 0 in-vitro AEAARN Cc1nc(Cl)c(C)c(Cl)n1 1671817 342956467 /nfs/dbraw/zinc/95/64/67/342956467.db2.gz BXVKGWQEEXPBAW-UHFFFAOYSA-N 0 0 177.034 2.400 50 0 in-vitro AEAARN CC(C)NC(=O)c1ccccc1Cl 1673388 342956724 /nfs/dbraw/zinc/95/67/24/342956724.db2.gz KZCIDWXYXMLKBQ-UHFFFAOYSA-N 0 0 197.665 2.478 50 0 AEAARN Cc1c(O)cccc1Cl 1673209 342956727 /nfs/dbraw/zinc/95/67/27/342956727.db2.gz WADQOGCINABPRT-UHFFFAOYSA-N 0 0 142.585 2.354 50 0 in-vitro AEAARN C[C@H]1C[C@@H](O)CC(C)(C)C1 1672941 342956757 /nfs/dbraw/zinc/95/67/57/342956757.db2.gz BRRVXFOKWJKTGG-JGVFFNPUSA-N 0 0 142.242 2.194 50 0 endogenous,in-man AEAARN CCC(=O)c1ccc(OC(C)=O)cc1 1674872 342956837 /nfs/dbraw/zinc/95/68/37/342956837.db2.gz NSNRHFOGRGMKDN-UHFFFAOYSA-N 0 0 192.214 2.205 50 0 AEAARN CCCCC(=O)C(F)(F)F 1675405 342956869 /nfs/dbraw/zinc/95/68/69/342956869.db2.gz HGANPMZHRFOEDM-UHFFFAOYSA-N 0 0 154.131 2.308 50 0 AEAARN Cc1cc(C)c2c(O)ccc(O)c2n1 1673835 342956880 /nfs/dbraw/zinc/95/68/80/342956880.db2.gz SBYXQKXEWBNCIL-UHFFFAOYSA-N 0 0 189.214 2.263 50 0 AEAARN C[C@H]1C[C@H](O)CC(C)(C)C1 1672943 342956898 /nfs/dbraw/zinc/95/68/98/342956898.db2.gz BRRVXFOKWJKTGG-YUMQZZPRSA-N 0 0 142.242 2.194 50 0 endogenous,in-man AEAARN CCCNC(=O)/C=C/c1ccccc1 1676505 342957242 /nfs/dbraw/zinc/95/72/42/342957242.db2.gz BHKSMXCCTNJRDN-CMDGGOBGSA-N 0 0 189.258 2.226 50 0 AEAARN CCCCCc1cnccn1 1675684 342957276 /nfs/dbraw/zinc/95/72/76/342957276.db2.gz KNDDHUQSPNJCKY-UHFFFAOYSA-N 0 0 150.225 2.209 50 0 in-vitro AEAARN CCCCS(=O)(=O)c1ccccc1 1675689 342957282 /nfs/dbraw/zinc/95/72/82/342957282.db2.gz SSGWVSXDZMOXDW-UHFFFAOYSA-N 0 0 198.287 2.260 50 0 AEAARN Cc1ccc([C@@H](C)CO)cc1 1680836 342957584 /nfs/dbraw/zinc/95/75/84/342957584.db2.gz CLFDIFDNDWRHJF-VIFPVBQESA-N 0 0 150.221 2.091 50 0 endogenous,in-man AEAARN Cc1cc(Cl)nc(Cl)n1 1683310 342957844 /nfs/dbraw/zinc/95/78/44/342957844.db2.gz BTLKROSJMNFSQZ-UHFFFAOYSA-N 0 0 163.007 2.092 50 0 in-vitro AEAARN Cc1nc(C)c2ccccc2n1 1681139 342957965 /nfs/dbraw/zinc/95/79/65/342957965.db2.gz VDYFFXPVIBDLOT-UHFFFAOYSA-N 0 0 158.204 2.247 50 0 AEAARN CCCCOc1ccccc1N 1685534 342958252 /nfs/dbraw/zinc/95/82/52/342958252.db2.gz IRTONKUCLPTRNS-UHFFFAOYSA-N 0 0 165.236 2.448 50 0 in-vitro AEAARN CCCC(=O)OC(C)(C)C 1684710 342958291 /nfs/dbraw/zinc/95/82/91/342958291.db2.gz TWBUVVYSQBFVGZ-UHFFFAOYSA-N 0 0 144.214 2.128 50 0 AEAARN CC[C@](C)(O)CC[C@@](C)(O)CC 1687053 342958445 /nfs/dbraw/zinc/95/84/45/342958445.db2.gz WMEDSSFYIKNTNG-UWVGGRQHSA-N 0 0 174.284 2.089 50 0 AEAARN CCCCNC(=O)Cc1ccccc1 1687393 342958758 /nfs/dbraw/zinc/95/87/58/342958758.db2.gz JQZKYZUXIWDPAD-UHFFFAOYSA-N 0 0 191.274 2.145 50 0 AEAARN CCc1cc(Cl)nc(Cl)n1 1689136 342958801 /nfs/dbraw/zinc/95/88/01/342958801.db2.gz ZEGCKSCTOWFFRE-UHFFFAOYSA-N 0 0 177.034 2.346 50 0 in-vitro AEAARN CC[C@H](C(C)=O)C(C)C 1690978 342959088 /nfs/dbraw/zinc/95/90/88/342959088.db2.gz KNCSWJHMGRXEDN-QMMMGPOBSA-N 0 0 128.215 2.258 50 0 in-vitro AEAARN Cc1cc2nccnc2cc1C 1691307 342959101 /nfs/dbraw/zinc/95/91/01/342959101.db2.gz JOAAHJHQXOCSAW-UHFFFAOYSA-N 0 0 158.204 2.247 50 0 AEAARN CCc1c(C)c[nH]c1C 1690960 342959134 /nfs/dbraw/zinc/95/91/34/342959134.db2.gz ZEBBLOXDLGIMEG-UHFFFAOYSA-N 0 0 123.199 2.194 50 0 in-vitro AEAARN Cc1cc(C)c(CCO)c(C)c1 1692495 342959253 /nfs/dbraw/zinc/95/92/53/342959253.db2.gz FQZPTDPHVFTOSY-UHFFFAOYSA-N 0 0 164.248 2.147 50 0 in-vitro AEAARN CCCC(C)C 1693924 342959254 /nfs/dbraw/zinc/95/92/54/342959254.db2.gz AFABGHUZZDYHJO-UHFFFAOYSA-N 0 0 86.178 2.443 50 0 AEAARN CCCC[C@H](O)CCC 1693862 342959262 /nfs/dbraw/zinc/95/92/62/342959262.db2.gz WOFPPJOZXUTRAU-MRVPVSSYSA-N 0 0 130.231 2.338 50 0 in-vitro AEAARN CCCC(=O)OCCC(C)C 1693597 342959263 /nfs/dbraw/zinc/95/92/63/342959263.db2.gz PQLMXFQTAMDXIZ-UHFFFAOYSA-N 0 0 158.241 2.376 50 0 endogenous,in-man AEAARN C[C@H]1Cc2ccccc2N1 1692472 342959294 /nfs/dbraw/zinc/95/92/94/342959294.db2.gz QRWRJDVVXAXGBT-ZETCQYMHSA-N 0 0 133.194 2.043 50 0 in-vitro AEAARN CCCC(=O)Nc1ccccc1 1693291 342959299 /nfs/dbraw/zinc/95/92/99/342959299.db2.gz UHANVDZCDNSILX-UHFFFAOYSA-N 0 0 163.220 2.425 50 0 AEAARN Cc1ccsc1 1692445 342959360 /nfs/dbraw/zinc/95/93/60/342959360.db2.gz QENGPZGAWFQWCZ-UHFFFAOYSA-N 0 0 98.170 2.057 50 0 endogenous,in-man AEAARN Cc1ccc2c(c1)CCCN2 1692478 342959363 /nfs/dbraw/zinc/95/93/63/342959363.db2.gz XOKMRXSMOHCNIX-UHFFFAOYSA-N 0 0 147.221 2.353 50 0 AEAARN CCC(C)CC 1693925 342959403 /nfs/dbraw/zinc/95/94/03/342959403.db2.gz PFEOZHBOMNWTJB-UHFFFAOYSA-N 0 0 86.178 2.443 50 0 AEAARN Cc1cc(O)cc(C)c1C 1692501 342959410 /nfs/dbraw/zinc/95/94/10/342959410.db2.gz FDQQNNZKEJIHMS-UHFFFAOYSA-N 0 0 136.194 2.317 50 0 in-vitro AEAARN CCCC[C@H](C)C(C)=O 1693962 342959439 /nfs/dbraw/zinc/95/94/39/342959439.db2.gz UHRZLJZZZDOHEX-ZETCQYMHSA-N 0 0 128.215 2.402 50 0 in-vitro AEAARN CC=C(Cl)Cl 1693326 342959449 /nfs/dbraw/zinc/95/94/49/342959449.db2.gz ZAIDIVBQUMFXEC-UHFFFAOYSA-N 0 0 110.971 2.325 50 0 AEAARN Cc1cn(C)c2ccccc12 1693347 342959452 /nfs/dbraw/zinc/95/94/52/342959452.db2.gz NAPPMSNSLWACIV-UHFFFAOYSA-N 0 0 145.205 2.487 50 0 AEAARN Cc1cc(C)n2c(=S)[nH]nc2c1 1699026 342959935 /nfs/dbraw/zinc/95/99/35/342959935.db2.gz FMLYRANUGRIPLN-UHFFFAOYSA-N 0 0 179.248 2.009 50 0 AEAARN CCCCC 1698513 342959944 /nfs/dbraw/zinc/95/99/44/342959944.db2.gz OFBQJSOFQDEBGM-UHFFFAOYSA-N 0 0 72.151 2.197 50 0 endogenous,in-man AEAARN Cc1ccc2c(c1)c(C)cc(=O)n2C 1700645 342960349 /nfs/dbraw/zinc/96/03/49/342960349.db2.gz DIMXWHYSAPQPRI-UHFFFAOYSA-N 0 0 187.242 2.155 50 0 AEAARN Cc1cccc(F)c1C 1702541 342960528 /nfs/dbraw/zinc/96/05/28/342960528.db2.gz AWLDSXJCQWTJPC-UHFFFAOYSA-N 0 0 124.158 2.443 50 0 in-vitro AEAARN Cc1ccc(F)cc1C 1702542 342960549 /nfs/dbraw/zinc/96/05/49/342960549.db2.gz WYHBENDEZDFJNU-UHFFFAOYSA-N 0 0 124.158 2.443 50 0 in-vitro AEAARN C[C@](O)(c1ccccc1)C1CC1 1708366 342961039 /nfs/dbraw/zinc/96/10/39/342961039.db2.gz ODESSVLMCLJHHD-NSHDSACASA-N 0 0 162.232 2.304 50 0 AEAARN CCc1ccc(C(C)=O)o1 1707723 342961070 /nfs/dbraw/zinc/96/10/70/342961070.db2.gz XTEXFYLWOKPGFE-UHFFFAOYSA-N 0 0 138.166 2.045 50 0 in-vitro AEAARN CCC(C)C 1709041 342961072 /nfs/dbraw/zinc/96/10/72/342961072.db2.gz QWTDNUCVQCZILF-UHFFFAOYSA-N 0 0 72.151 2.052 50 0 biogenic,in-vitro AEAARN CC[C@H](O)Cc1ccccc1 1712642 342961355 /nfs/dbraw/zinc/96/13/55/342961355.db2.gz LYUPJHVGLFETDG-JTQLQIEISA-N 0 0 150.221 2.000 50 0 in-vitro AEAARN CC[C@H](C)CC(C)=O 1716800 342961542 /nfs/dbraw/zinc/96/15/42/342961542.db2.gz XUPXMIAWKPTZLZ-LURJTMIESA-N 0 0 114.188 2.012 50 0 in-vitro AEAARN CN(C(=O)C1CC1)c1ccccc1 1715559 342961784 /nfs/dbraw/zinc/96/17/84/342961784.db2.gz CUEFNAZQFDTROB-UHFFFAOYSA-N 0 0 175.231 2.059 50 0 AEAARN CCCNC(=O)NC1CCCCC1 1719443 342961914 /nfs/dbraw/zinc/96/19/14/342961914.db2.gz GRLSYRNKNDLBAO-UHFFFAOYSA-N 0 0 184.283 2.028 50 0 AEAARN CCC(=O)Cc1ccccc1 1720166 342962005 /nfs/dbraw/zinc/96/20/05/342962005.db2.gz GKDLTXYXODKDEA-UHFFFAOYSA-N 0 0 148.205 2.208 50 0 AEAARN Cc1ccc([C@H](C)O)c(C)c1 1719224 342962129 /nfs/dbraw/zinc/96/21/29/342962129.db2.gz DNHQUGRUHBFDFT-VIFPVBQESA-N 0 0 150.221 2.357 50 0 in-vitro AEAARN CC1=C[C@H]2CC[C@@H]1C2 1721662 342962492 /nfs/dbraw/zinc/96/24/92/342962492.db2.gz HTENSGOZPYEMCG-HTQZYQBOSA-N 0 0 108.184 2.363 50 0 AEAARN CC(C)Nc1ccc(O)cc1 1729999 342962651 /nfs/dbraw/zinc/96/26/51/342962651.db2.gz STVPBVIJXUKAMI-UHFFFAOYSA-N 0 0 151.209 2.213 50 0 AEAARN CC1(C)Cc2ccccc2C1=O 1725022 342962677 /nfs/dbraw/zinc/96/26/77/342962677.db2.gz AFVDWGITABCILM-UHFFFAOYSA-N 0 0 160.216 2.452 50 0 AEAARN CC1(C)Oc2ccccc2O1 1727295 342962865 /nfs/dbraw/zinc/96/28/65/342962865.db2.gz BWBIFYYKIWPTRV-UHFFFAOYSA-N 0 0 150.177 2.194 50 0 in-vitro AEAARN CNC(=O)Oc1c(C)cccc1C 1732625 342963021 /nfs/dbraw/zinc/96/30/21/342963021.db2.gz MDBNKWFNKMCVBW-UHFFFAOYSA-N 0 0 179.219 2.022 50 0 AEAARN CCCCC(=O)N1CCC(C)CC1 1733472 342963164 /nfs/dbraw/zinc/96/31/64/342963164.db2.gz WYZKREZWXXWGCS-UHFFFAOYSA-N 0 0 183.295 2.435 50 0 AEAARN CCCCSC(C)=O 1736013 342963487 /nfs/dbraw/zinc/96/34/87/342963487.db2.gz XBHDWERUSGIZNS-UHFFFAOYSA-N 0 0 132.228 2.066 50 0 in-vitro AEAARN Cc1nc(Cl)c(Cl)[nH]1 1756169 342963741 /nfs/dbraw/zinc/96/37/41/342963741.db2.gz ZWRYWVBALYOSPQ-UHFFFAOYSA-N 0 0 150.996 2.025 50 0 AEAARN CCC(=O)c1ccc(O)c(C)c1 1758837 342964102 /nfs/dbraw/zinc/96/41/02/342964102.db2.gz ADTNKEULTSFHKS-UHFFFAOYSA-N 0 0 164.204 2.293 50 0 AEAARN CCCC[C@H](O)C(C)C 1765469 342964455 /nfs/dbraw/zinc/96/44/55/342964455.db2.gz QGVFLDUEHSIZIG-QMMMGPOBSA-N 0 0 130.231 2.194 50 0 AEAARN Cc1cnc(N)nc1-c1ccccc1 1767185 342964531 /nfs/dbraw/zinc/96/45/31/342964531.db2.gz JVMSDEJRNSSPMM-UHFFFAOYSA-N 0 0 185.230 2.034 50 0 in-vitro AEAARN CCCC(=O)CC(C)C 1845920 342964688 /nfs/dbraw/zinc/96/46/88/342964688.db2.gz AKRJXOYALOGLHQ-UHFFFAOYSA-N 0 0 128.215 2.402 50 0 AEAARN CCCCCC(=O)SC 1841229 342964731 /nfs/dbraw/zinc/96/47/31/342964731.db2.gz AKGAHYLJHAOPKQ-UHFFFAOYSA-N 0 0 146.255 2.456 50 0 endogenous,in-man AEAARN CCc1ccc(O)c(C)c1 1841361 342964760 /nfs/dbraw/zinc/96/47/60/342964760.db2.gz QDQMEHXIUFCIGR-UHFFFAOYSA-N 0 0 136.194 2.263 50 0 endogenous,in-man AEAARN CCc1cc(C)c(N)c(CC)c1N 1841430 342964959 /nfs/dbraw/zinc/96/49/59/342964959.db2.gz PISLZQACAJMAIO-UHFFFAOYSA-N 0 0 178.279 2.284 50 0 in-vitro AEAARN CNC(=O)Oc1cc(C)cc(C)c1C 1849935 342965207 /nfs/dbraw/zinc/96/52/07/342965207.db2.gz NYOKZHDTNBDPOB-UHFFFAOYSA-N 0 0 193.246 2.330 50 0 in-vitro AEAARN CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1O 1850974 342965327 /nfs/dbraw/zinc/96/53/27/342965327.db2.gz IAIHUHQCLTYTSF-QXFUBDJGSA-N 0 0 154.253 2.194 50 0 endogenous,in-man AEAARN CCc1ccc(C(C)=O)cc1 1866980 342965527 /nfs/dbraw/zinc/96/55/27/342965527.db2.gz NODGRWCMFMEGJH-UHFFFAOYSA-N 0 0 148.205 2.452 50 0 in-man AEAARN CCC(=O)OCCOc1ccccc1 1866909 342965583 /nfs/dbraw/zinc/96/55/83/342965583.db2.gz FKTSMIXZGPUSJB-UHFFFAOYSA-N 0 0 194.230 2.019 50 0 AEAARN Cc1cc(O)c(C)c2sc(N)nc12 1912735 342965684 /nfs/dbraw/zinc/96/56/84/342965684.db2.gz RUTNKAMSWIPHJW-UHFFFAOYSA-N 0 0 194.259 2.201 50 0 AEAARN Cc1cccc(O)c1Cl 1999368 342965890 /nfs/dbraw/zinc/96/58/90/342965890.db2.gz HKHXLHGVIHQKMK-UHFFFAOYSA-N 0 0 142.585 2.354 50 0 AEAARN CCn1c(COC)nc2ccccc21 1926898 342965945 /nfs/dbraw/zinc/96/59/45/342965945.db2.gz SENPKDMJXPFXHB-UHFFFAOYSA-N 0 0 190.246 2.203 50 0 AEAARN CCc1ccc(C=O)cc1 2003388 342966182 /nfs/dbraw/zinc/96/61/82/342966182.db2.gz QNGNSVIICDLXHT-UHFFFAOYSA-N 0 0 134.178 2.062 50 0 endogenous,in-man AEAARN Cc1ccc([C@H](C)O)cc1C 2009917 342966444 /nfs/dbraw/zinc/96/64/44/342966444.db2.gz WTTSQZZOTXFJJG-VIFPVBQESA-N 0 0 150.221 2.357 50 0 in-vitro AEAARN CCc1ccc(C)cc1O 2011247 342966528 /nfs/dbraw/zinc/96/65/28/342966528.db2.gz LTRVUFFOMIUCPJ-UHFFFAOYSA-N 0 0 136.194 2.263 50 0 endogenous,in-man AEAARN CCCCCC[C@H](C)O 2013560 342966555 /nfs/dbraw/zinc/96/65/55/342966555.db2.gz SJWFXCIHNDVPSH-QMMMGPOBSA-N 0 0 130.231 2.338 50 0 endogenous,in-man AEAARN CC1(C)CCC(C)(C)O1 2018946 342966793 /nfs/dbraw/zinc/96/67/93/342966793.db2.gz BBLDTXFLAHKYFJ-UHFFFAOYSA-N 0 0 128.215 2.354 50 0 AEAARN CCCC(=O)[C@@H](C)CC 2018667 342966812 /nfs/dbraw/zinc/96/68/12/342966812.db2.gz NHIMSNHOEAVUKE-ZETCQYMHSA-N 0 0 128.215 2.402 50 0 in-vitro AEAARN CC1(C)CCC[C@@]2(C)OC(=O)C=C12 2018181 342966932 /nfs/dbraw/zinc/96/69/32/342966932.db2.gz IMKHDCBNRDRUEB-LLVKDONJSA-N 0 0 180.247 2.438 50 0 endogenous,in-man AEAARN CNC(=O)Oc1cc(C)c(C)c(C)c1 2019888 342967070 /nfs/dbraw/zinc/96/70/70/342967070.db2.gz AUQAUAIUNJIIEP-UHFFFAOYSA-N 0 0 193.246 2.330 50 0 in-vitro AEAARN CCCCCC(C(C)=O)=C(C)O 2022110 342967178 /nfs/dbraw/zinc/96/71/78/342967178.db2.gz RSYGAEISWXZUKM-UHFFFAOYSA-N 0 0 170.252 2.361 50 0 AEAARN C[C@H](O)c1ccccc1Cl 2019598 342967188 /nfs/dbraw/zinc/96/71/88/342967188.db2.gz DDUBOVLGCYUYFX-LURJTMIESA-N 0 0 156.612 2.393 50 0 in-vitro AEAARN CCCCSCCC(=O)OCC 2025431 342967226 /nfs/dbraw/zinc/96/72/26/342967226.db2.gz LVRFKDKDRMPZQF-UHFFFAOYSA-N 0 0 190.308 2.473 50 0 AEAARN CC1(C)[C@H]2CC[C@]1(C)CC2=O 2023680 342967244 /nfs/dbraw/zinc/96/72/44/342967244.db2.gz HFQTYOGWDNGZMS-OIBJUYFYSA-N 0 0 152.237 2.402 50 0 AEAARN CNC(=O)C(C)(C(C)C)C(C)C 2020134 342967291 /nfs/dbraw/zinc/96/72/91/342967291.db2.gz RWAXQWRDVUOOGG-UHFFFAOYSA-N 0 0 171.284 2.051 50 0 endogenous,in-man AEAARN CC1=C[C@@H](O)CC(C)(C)C1 2031694 342967575 /nfs/dbraw/zinc/96/75/75/342967575.db2.gz LDRWAWZXDDBHTG-MRVPVSSYSA-N 0 0 140.226 2.114 50 0 in-vitro AEAARN CN(C)c1ccccc1Cl 2031384 342967582 /nfs/dbraw/zinc/96/75/82/342967582.db2.gz QDCPXCIPVQJVDD-UHFFFAOYSA-N 0 0 155.628 2.406 50 0 in-vitro AEAARN Cc1[nH]c2c(c1C)C(=O)CCC2 2034184 342967599 /nfs/dbraw/zinc/96/75/99/342967599.db2.gz UORPHFZBCZEBJV-UHFFFAOYSA-N 0 0 163.220 2.151 50 0 AEAARN CCCCSC 2031624 342967625 /nfs/dbraw/zinc/96/76/25/342967625.db2.gz WCXXISMIJBRDQK-UHFFFAOYSA-N 0 0 104.218 2.150 50 0 AEAARN CCCC(=O)O[C@@H](C)CC 2030984 342967647 /nfs/dbraw/zinc/96/76/47/342967647.db2.gz QJHDFBAAFGELLO-ZETCQYMHSA-N 0 0 144.214 2.128 50 0 in-vitro AEAARN Cc1cnc(C)c(C)c1 2031394 342967669 /nfs/dbraw/zinc/96/76/69/342967669.db2.gz GFYHSKONPJXCDE-UHFFFAOYSA-N 0 0 121.183 2.007 50 0 in-vitro AEAARN CCCCc1cccnc1 2034874 342967820 /nfs/dbraw/zinc/96/78/20/342967820.db2.gz QSNMFWFDOFQASV-UHFFFAOYSA-N 0 0 135.210 2.424 50 0 endogenous,in-man AEAARN CCCC[C@@H](O)CCC 2034633 342967857 /nfs/dbraw/zinc/96/78/57/342967857.db2.gz WOFPPJOZXUTRAU-QMMMGPOBSA-N 0 0 130.231 2.338 50 0 in-vitro AEAARN CCC(=O)C[C@@H](C)CC 2034856 342967980 /nfs/dbraw/zinc/96/79/80/342967980.db2.gz PSBKJPTZCVYXSD-ZETCQYMHSA-N 0 0 128.215 2.402 50 0 AEAARN CCC(=O)CC(C)C 2034329 342968001 /nfs/dbraw/zinc/96/80/01/342968001.db2.gz DXVYLFHTJZWTRF-UHFFFAOYSA-N 0 0 114.188 2.012 50 0 endogenous,in-man AEAARN Cc1cccs1 2034789 342968003 /nfs/dbraw/zinc/96/80/03/342968003.db2.gz XQQBUAPQHNYYRS-UHFFFAOYSA-N 0 0 98.170 2.057 50 0 endogenous,in-man AEAARN CCCCC[C@@H]1OC[C@H](C)O1 2039413 342968649 /nfs/dbraw/zinc/96/86/49/342968649.db2.gz GWMSIWCZZKMUQM-DTWKUNHWSA-N 0 0 158.241 2.328 50 0 endogenous,in-man AEAARN CC(C)[C@@H]1CC[C@H](C)C[C@@H]1O 2038603 342968192 /nfs/dbraw/zinc/96/81/92/342968192.db2.gz NOOLISFMXDJSKH-GUBZILKMSA-N 0 0 156.269 2.440 50 0 endogenous,in-man AEAARN CC[C@H]1CCCCC1=O 2037845 342968202 /nfs/dbraw/zinc/96/82/02/342968202.db2.gz WKYYYUWKFPFVEY-ZETCQYMHSA-N 0 0 126.199 2.156 50 0 in-vitro AEAARN Cc1ccc([C@@H](C)O)c(C)c1 2037280 342968384 /nfs/dbraw/zinc/96/83/84/342968384.db2.gz DNHQUGRUHBFDFT-SECBINFHSA-N 0 0 150.221 2.357 50 0 in-vitro AEAARN CCc1ccccc1C(C)=O 2038866 342968409 /nfs/dbraw/zinc/96/84/09/342968409.db2.gz VLILFBZIVHDKIJ-UHFFFAOYSA-N 0 0 148.205 2.452 50 0 AEAARN CCCC(=O)C(C)C 2040366 342968553 /nfs/dbraw/zinc/96/85/53/342968553.db2.gz HIGGFWFRAWSMBR-UHFFFAOYSA-N 0 0 114.188 2.012 50 0 AEAARN CC(F)(F)C(F)(F)F 2039231 342968608 /nfs/dbraw/zinc/96/86/08/342968608.db2.gz FDOPVENYMZRARC-UHFFFAOYSA-N 0 0 134.047 2.204 50 0 AEAARN CCCC[C@H](CC)COCCO 2039456 342968615 /nfs/dbraw/zinc/96/86/15/342968615.db2.gz OHJYHAOODFPJOD-JTQLQIEISA-N 0 0 174.284 2.212 50 0 AEAARN CCc1ccc(C(=O)OC)cc1 2040382 342968640 /nfs/dbraw/zinc/96/86/40/342968640.db2.gz CAABRJFUDNBRJZ-UHFFFAOYSA-N 0 0 164.204 2.036 50 0 in-vitro AEAARN Cc1cc(O)cc(Cl)c1 2039642 342968646 /nfs/dbraw/zinc/96/86/46/342968646.db2.gz QXHZLCYUCTZZNL-UHFFFAOYSA-N 0 0 142.585 2.354 50 0 in-vitro AEAARN CCCCC[C@@H]1OC[C@@H](C)O1 2039411 342968652 /nfs/dbraw/zinc/96/86/52/342968652.db2.gz GWMSIWCZZKMUQM-RKDXNWHRSA-N 0 0 158.241 2.328 50 0 endogenous,in-man AEAARN CCCC[C@@H](CC)COCCO 2039455 342968668 /nfs/dbraw/zinc/96/86/68/342968668.db2.gz OHJYHAOODFPJOD-SNVBAGLBSA-N 0 0 174.284 2.212 50 0 AEAARN CCCCC[C@H]1OC[C@H](C)O1 2039412 342968689 /nfs/dbraw/zinc/96/86/89/342968689.db2.gz GWMSIWCZZKMUQM-IUCAKERBSA-N 0 0 158.241 2.328 50 0 endogenous,in-man AEAARN CC(C)[C@@H](O)Cc1ccccc1 2042061 342968960 /nfs/dbraw/zinc/96/89/60/342968960.db2.gz AFLKKLSCQQGOEK-NSHDSACASA-N 0 0 164.248 2.246 50 0 AEAARN CCCCC[C@H](C)CO 2042933 342968977 /nfs/dbraw/zinc/96/89/77/342968977.db2.gz QZESEQBMSFFHRY-QMMMGPOBSA-N 0 0 130.231 2.195 50 0 in-vitro AEAARN CCCC[C@@H](C)C(C)=O 2043672 342968991 /nfs/dbraw/zinc/96/89/91/342968991.db2.gz UHRZLJZZZDOHEX-SSDOTTSWSA-N 0 0 128.215 2.402 50 0 in-vitro AEAARN CC[C@@H]1C=CCC1 2041686 342969002 /nfs/dbraw/zinc/96/90/02/342969002.db2.gz HICUGGYRYZOXJI-SSDOTTSWSA-N 0 0 96.173 2.363 50 0 AEAARN CC[C@H](CO)CC(C)C 2041112 342969004 /nfs/dbraw/zinc/96/90/04/342969004.db2.gz QCHSJPKDWOFACC-QMMMGPOBSA-N 0 0 130.231 2.051 50 0 endogenous,in-man AEAARN CC[C@@H](CO)CC(C)C 2041113 342969044 /nfs/dbraw/zinc/96/90/44/342969044.db2.gz QCHSJPKDWOFACC-MRVPVSSYSA-N 0 0 130.231 2.051 50 0 endogenous,in-man AEAARN CC[C@@H](CO)c1ccccc1 2043591 342969074 /nfs/dbraw/zinc/96/90/74/342969074.db2.gz DNHNBMQCHKKDNI-VIFPVBQESA-N 0 0 150.221 2.173 50 0 in-vitro AEAARN Cc1cc2nc([C@@H](C)O)[nH]c2cc1C 2043760 342969216 /nfs/dbraw/zinc/96/92/16/342969216.db2.gz DKRMFBMUPMZVSA-MRVPVSSYSA-N 0 0 190.246 2.233 50 0 in-vitro AEAARN C[C@H](CO)CC(C)(C)C 2045799 342969287 /nfs/dbraw/zinc/96/92/87/342969287.db2.gz ZNRVRWHPZZOTIE-ZETCQYMHSA-N 0 0 130.231 2.051 50 0 in-vitro AEAARN C[C@H](CO)C1CCCCC1 2046381 342969301 /nfs/dbraw/zinc/96/93/01/342969301.db2.gz IRIVQXLOJHCXIE-MRVPVSSYSA-N 0 0 142.242 2.195 50 0 AEAARN CC(C)[C@@H](O)c1ccccc1 2045781 342969420 /nfs/dbraw/zinc/96/94/20/342969420.db2.gz GMDYDZMQHRTHJA-SNVBAGLBSA-N 0 0 150.221 2.376 50 0 in-vitro AEAARN CC[C@H]1CCCC(=O)C1 2046358 342969438 /nfs/dbraw/zinc/96/94/38/342969438.db2.gz IEVRHAUJJJBXFH-ZETCQYMHSA-N 0 0 126.199 2.156 50 0 in-vitro AEAARN CCCCCNC(=O)c1cccnc1 2071364 342969590 /nfs/dbraw/zinc/96/95/90/342969590.db2.gz JDCDOJMYHQCEQZ-UHFFFAOYSA-N 0 0 192.262 2.002 50 0 AEAARN CC[C@H](C)Oc1ccc(CO)cc1 2046758 342969612 /nfs/dbraw/zinc/96/96/12/342969612.db2.gz WFQFPWAJNZTQEY-VIFPVBQESA-N 0 0 180.247 2.356 50 0 AEAARN Cc1ccc2cc[nH]c2c1 2141020 342969621 /nfs/dbraw/zinc/96/96/21/342969621.db2.gz ONYNOPPOVKYGRS-UHFFFAOYSA-N 0 0 131.178 2.476 50 0 in-vitro AEAARN CC[C@@H](O)Cc1ccccc1 2140971 342969635 /nfs/dbraw/zinc/96/96/35/342969635.db2.gz LYUPJHVGLFETDG-SNVBAGLBSA-N 0 0 150.221 2.000 50 0 in-vitro AEAARN CC1(C)[C@@H]2CC[C@H]1[C@@](C)(O)C2 2129243 342969656 /nfs/dbraw/zinc/96/96/56/342969656.db2.gz YXIIIGJOEDNXOJ-MRTMQBJTSA-N 0 0 154.253 2.194 50 0 biogenic AEAARN CC1(C)[C@@H]2CC[C@H]1[C@](C)(O)C2 2129241 342969726 /nfs/dbraw/zinc/96/97/26/342969726.db2.gz YXIIIGJOEDNXOJ-NQMVMOMDSA-N 0 0 154.253 2.194 50 0 biogenic AEAARN Cc1c[nH]c2cccc(O)c12 2118093 342969821 /nfs/dbraw/zinc/96/98/21/342969821.db2.gz RYRARARYUZMODI-UHFFFAOYSA-N 0 0 147.177 2.182 50 0 biogenic,in-vitro AEAARN Cc1ccc(C=O)cc1C 2146875 342969925 /nfs/dbraw/zinc/96/99/25/342969925.db2.gz POQJHLBMLVTHAU-UHFFFAOYSA-N 0 0 134.178 2.116 50 0 in-vitro AEAARN CC[C@](C)(O)CC(C)C 2164081 342969933 /nfs/dbraw/zinc/96/99/33/342969933.db2.gz INMGJWCKWKKMPN-QMMMGPOBSA-N 0 0 130.231 2.194 50 0 AEAARN CCCC[C@@H]1CCCCC(=O)N1 2160366 342969990 /nfs/dbraw/zinc/96/99/90/342969990.db2.gz AAIFNMVVDDVHDJ-SECBINFHSA-N 0 0 169.268 2.235 50 0 AEAARN Cc1cc(C)c(CO)cc1C 2149668 342970071 /nfs/dbraw/zinc/97/00/71/342970071.db2.gz GHDQBJLOOLNHCJ-UHFFFAOYSA-N 0 0 150.221 2.104 50 0 AEAARN CC[C@H](O)C[C@H](C)CC 2164131 342970031 /nfs/dbraw/zinc/97/00/31/342970031.db2.gz SECKOSOTZOBWEI-SFYZADRCSA-N 0 0 130.231 2.194 50 0 in-vitro AEAARN Cc1ccc(SCCO)cc1 2163755 342970060 /nfs/dbraw/zinc/97/00/60/342970060.db2.gz KYCQIPSCAOIEKN-UHFFFAOYSA-N 0 0 168.261 2.079 50 0 AEAARN CC[C@H](C)C[C@H](O)CC 2164129 342970087 /nfs/dbraw/zinc/97/00/87/342970087.db2.gz SECKOSOTZOBWEI-JGVFFNPUSA-N 0 0 130.231 2.194 50 0 in-vitro AEAARN CCCC[C@H]1CCCCC(=O)N1 2160365 342970144 /nfs/dbraw/zinc/97/01/44/342970144.db2.gz AAIFNMVVDDVHDJ-VIFPVBQESA-N 0 0 169.268 2.235 50 0 AEAARN CCC(CC)[C@@H](O)CC 2164120 342970168 /nfs/dbraw/zinc/97/01/68/342970168.db2.gz BOJLCKCCKQMGKD-QMMMGPOBSA-N 0 0 130.231 2.194 50 0 in-vitro AEAARN Cc1ccc([C@H](O)C2CC2)cc1 2162276 342970170 /nfs/dbraw/zinc/97/01/70/342970170.db2.gz MRBYWQHXPYOYEW-NSHDSACASA-N 0 0 162.232 2.438 50 0 AEAARN Cc1ccc(C)c([C@H](C)O)c1 2146905 342970207 /nfs/dbraw/zinc/97/02/07/342970207.db2.gz VHLZFCOCNJEXTQ-VIFPVBQESA-N 0 0 150.221 2.357 50 0 in-vitro AEAARN C[C@H]1C[C@H](C)CC[C@@]1(C)CO 2145096 342970209 /nfs/dbraw/zinc/97/02/09/342970209.db2.gz REGYHIGUVRNVAW-UTLUCORTSA-N 0 0 156.269 2.441 50 0 AEAARN CC(C)[C@@H](O)C(C)(C)C 2165995 342970366 /nfs/dbraw/zinc/97/03/66/342970366.db2.gz AXINNNJHLJWMTC-SSDOTTSWSA-N 0 0 130.231 2.049 50 0 in-vitro AEAARN CCC(CC)C(C)=O 2166537 342970370 /nfs/dbraw/zinc/97/03/70/342970370.db2.gz GSNKRSKIWFBWEG-UHFFFAOYSA-N 0 0 114.188 2.012 50 0 AEAARN Cc1cccc(C)c1F 2168349 342970374 /nfs/dbraw/zinc/97/03/74/342970374.db2.gz JTAUTNBVFDTYTI-UHFFFAOYSA-N 0 0 124.158 2.443 50 0 in-vitro AEAARN Cc1ccc(-n2cccc2)c(N)c1 2168984 342970453 /nfs/dbraw/zinc/97/04/53/342970453.db2.gz NEENRPZEBOLMTI-UHFFFAOYSA-N 0 0 172.231 2.368 50 0 in-vitro AEAARN Cc1cccc([C@@H](C)O)c1 2508058 342973025 /nfs/dbraw/zinc/97/30/25/342973025.db2.gz SPNHUMWMKXWVIU-MRVPVSSYSA-N 0 0 136.194 2.048 50 0 in-vitro AEAARN C[C@H]1Cc2ccccc2N1C 2172635 342970768 /nfs/dbraw/zinc/97/07/68/342970768.db2.gz ZDOWGOCJXFRDOM-QMMMGPOBSA-N 0 0 147.221 2.067 50 0 AEAARN CC1=C(C)[C@@H](C)NC(=O)S1 2240073 342970772 /nfs/dbraw/zinc/97/07/72/342970772.db2.gz LQJYOGKXRZHWCC-RXMQYKEDSA-N 0 0 157.238 2.125 50 0 AEAARN CC1=C(C)[C@H](C)NC(=O)S1 2240072 342970774 /nfs/dbraw/zinc/97/07/74/342970774.db2.gz LQJYOGKXRZHWCC-YFKPBYRVSA-N 0 0 157.238 2.125 50 0 AEAARN CCC(=S)NC(C)(C)CC(C)=O 2230235 342970828 /nfs/dbraw/zinc/97/08/28/342970828.db2.gz LUEXWKFXQZQWKO-UHFFFAOYSA-N 0 0 187.308 2.071 50 0 AEAARN CC[C@@H](O)C1CCCCC1 2242647 342970870 /nfs/dbraw/zinc/97/08/70/342970870.db2.gz JVTXOMXEPFDMHB-SECBINFHSA-N 0 0 142.242 2.338 50 0 AEAARN CCCC1CCC(O)CC1 2172948 342970951 /nfs/dbraw/zinc/97/09/51/342970951.db2.gz YVPZFPKENDZQEJ-UHFFFAOYSA-N 0 0 142.242 2.338 50 0 in-vitro AEAARN Cc1cc(C)cc(F)c1 2169281 342970958 /nfs/dbraw/zinc/97/09/58/342970958.db2.gz RCWIWNUVHNAUQC-UHFFFAOYSA-N 0 0 124.158 2.443 50 0 AEAARN CCCCNC(=O)Nc1nccs1 2267048 342971311 /nfs/dbraw/zinc/97/13/11/342971311.db2.gz JIWLAPMJVVNZBC-UHFFFAOYSA-N 0 0 199.279 2.065 50 0 AEAARN Cc1c(N)cc(F)cc1Cl 2243131 342971369 /nfs/dbraw/zinc/97/13/69/342971369.db2.gz WAPXWUPJSPGPSS-UHFFFAOYSA-N 0 0 159.591 2.370 50 0 AEAARN Cc1cc(O)c(C=O)cc1Cl 2243446 342971350 /nfs/dbraw/zinc/97/13/50/342971350.db2.gz TVDVRKLTHSTZTH-UHFFFAOYSA-N 0 0 170.595 2.167 50 0 in-vitro AEAARN CCCCCCc1nnc(N)s1 2268909 342971421 /nfs/dbraw/zinc/97/14/21/342971421.db2.gz HCBLNSKOAPHNKQ-UHFFFAOYSA-N 0 0 185.296 2.243 50 0 in-vitro AEAARN CCc1cccc2c(CCO)c[nH]c12 2383204 342971752 /nfs/dbraw/zinc/97/17/52/342971752.db2.gz UVSDNCAZVSQJQA-UHFFFAOYSA-N 0 0 189.258 2.265 50 0 in-vitro AEAARN Cc1cc(C)c(C)c(N)c1 2387361 342971755 /nfs/dbraw/zinc/97/17/55/342971755.db2.gz FFDVTEHMPLVFMS-UHFFFAOYSA-N 0 0 135.210 2.194 50 0 AEAARN Cc1ccc(F)c(Cl)n1 2384065 342971763 /nfs/dbraw/zinc/97/17/63/342971763.db2.gz BGDYLOGCMJAUHR-UHFFFAOYSA-N 0 0 145.564 2.183 50 0 in-vitro AEAARN CCCC/C=C/COC(C)=O 2384585 342971835 /nfs/dbraw/zinc/97/18/35/342971835.db2.gz AWCPMVVOGVEPRC-VOTSOKGWSA-N 0 0 156.225 2.296 50 0 endogenous,in-man AEAARN CC[C@H]1CC[C@@]2(CCCO2)O1 2386387 342971871 /nfs/dbraw/zinc/97/18/71/342971871.db2.gz DCWKALWZHORJAO-DTWKUNHWSA-N 0 0 156.225 2.082 50 0 in-vitro AEAARN Cc1cnc(F)c(Br)c1 2384116 342971882 /nfs/dbraw/zinc/97/18/82/342971882.db2.gz FWKQBHMQYXTOTD-UHFFFAOYSA-N 0 0 190.015 2.292 50 0 in-vitro AEAARN CCCCC(CO)(CO)CCCC 2387347 342971884 /nfs/dbraw/zinc/97/18/84/342971884.db2.gz OJMJOSRCBAXSAQ-UHFFFAOYSA-N 0 0 188.311 2.338 50 0 AEAARN Cc1cc(C=O)sc1C 2389352 342971891 /nfs/dbraw/zinc/97/18/91/342971891.db2.gz QSBBXKVGLJSGAJ-UHFFFAOYSA-N 0 0 140.207 2.177 50 0 AEAARN Cc1nc(Br)ccc1F 2383993 342971901 /nfs/dbraw/zinc/97/19/01/342971901.db2.gz BFQONZCQHGIKIY-UHFFFAOYSA-N 0 0 190.015 2.292 50 0 in-vitro AEAARN Cc1cccc(Cl)c1C=O 2387758 342971915 /nfs/dbraw/zinc/97/19/15/342971915.db2.gz CCYFXIJPJFSTSU-UHFFFAOYSA-N 0 0 154.596 2.461 50 0 in-vitro AEAARN Cc1cscc1C 2383464 342971919 /nfs/dbraw/zinc/97/19/19/342971919.db2.gz GPSFYJDZKSRMKZ-UHFFFAOYSA-N 0 0 112.197 2.365 50 0 endogenous,in-man AEAARN Cc1[nH]c(=S)sc1C 2384954 342971925 /nfs/dbraw/zinc/97/19/25/342971925.db2.gz KKHBRTFQIYIHEI-UHFFFAOYSA-N 0 0 145.252 2.049 50 0 in-vitro AEAARN Cc1cc(Cl)cnc1F 2384024 342971938 /nfs/dbraw/zinc/97/19/38/342971938.db2.gz JUDDLKSLYAIQDR-UHFFFAOYSA-N 0 0 145.564 2.183 50 0 in-vitro AEAARN Cc1cc(Br)cnc1F 2384021 342972012 /nfs/dbraw/zinc/97/20/12/342972012.db2.gz JLCVSFDCHKCISN-UHFFFAOYSA-N 0 0 190.015 2.292 50 0 in-vitro AEAARN CC[C@H](O)c1ccc(OC)c(OC)c1 2464379 342972224 /nfs/dbraw/zinc/97/22/24/342972224.db2.gz NMYXSFKGIICIIM-VIFPVBQESA-N 0 0 196.246 2.147 50 0 in-vitro AEAARN Cc1ccc(C)c2sc(=NN)[nH]c12 2455674 342972267 /nfs/dbraw/zinc/97/22/67/342972267.db2.gz JDPZTUCZLBRFDA-UHFFFAOYSA-N 0 0 193.275 2.199 50 0 AEAARN CCCC1=NCCn2cccc21 2464483 342972278 /nfs/dbraw/zinc/97/22/78/342972278.db2.gz VYBAQWFPCSVPEZ-UHFFFAOYSA-N 0 0 162.236 2.091 50 0 AEAARN Cc1cc(C)c2[nH]c(=NN)sc2c1 2455672 342972296 /nfs/dbraw/zinc/97/22/96/342972296.db2.gz JFQZIXNOBHRGJP-UHFFFAOYSA-N 0 0 193.275 2.199 50 0 AEAARN Cc1ccc(C)c2sc(N)nc12 2455741 342972302 /nfs/dbraw/zinc/97/23/02/342972302.db2.gz FHUBACQXVCSGNR-UHFFFAOYSA-N 0 0 178.260 2.495 50 0 in-vitro AEAARN Cc1ccc2sc(=NN)[nH]c2c1C 2455671 342972318 /nfs/dbraw/zinc/97/23/18/342972318.db2.gz MQWWXUWDOBGVOZ-UHFFFAOYSA-N 0 0 193.275 2.199 50 0 AEAARN Cc1cc(C)c2sc(N)nc2c1 2455743 342972319 /nfs/dbraw/zinc/97/23/19/342972319.db2.gz AKPWHGBCJISNKZ-UHFFFAOYSA-N 0 0 178.260 2.495 50 0 in-vitro AEAARN CNC(=S)Nc1ccc(C)cc1C 2390495 342972329 /nfs/dbraw/zinc/97/23/29/342972329.db2.gz HZAOAIZJMMTSFN-UHFFFAOYSA-N 0 0 194.303 2.220 50 0 AEAARN CCCC(OCC)OCC 2390956 342972343 /nfs/dbraw/zinc/97/23/43/342972343.db2.gz UVHXZFGCCJLFMX-UHFFFAOYSA-N 0 0 146.230 2.186 50 0 AEAARN Cc1cc(C)c2sc(=NN)[nH]c2c1 2455676 342972371 /nfs/dbraw/zinc/97/23/71/342972371.db2.gz SDVJDYLEVAPBJM-UHFFFAOYSA-N 0 0 193.275 2.199 50 0 AEAARN Cc1ccc2c(c1)sc(=N)n2C 2455278 342972377 /nfs/dbraw/zinc/97/23/77/342972377.db2.gz PMACKGVXHRBIPC-UHFFFAOYSA-N 0 0 178.260 2.028 50 0 AEAARN CCc1ccc2[nH]c(=NN)sc2c1 2455654 342972401 /nfs/dbraw/zinc/97/24/01/342972401.db2.gz FZYGETZYQLYTBP-UHFFFAOYSA-N 0 0 193.275 2.144 50 0 AEAARN Cc1nnc(C)c2c(C)[nH]c(C)c12 2481904 342972489 /nfs/dbraw/zinc/97/24/89/342972489.db2.gz NXUVOVYSWCEJGN-UHFFFAOYSA-N 0 0 175.235 2.192 50 0 biogenic AEAARN CC(C)Oc1ccccc1O 2504349 342972600 /nfs/dbraw/zinc/97/26/00/342972600.db2.gz ZNCUUYCDKVNVJH-UHFFFAOYSA-N 0 0 152.193 2.179 50 0 endogenous,in-man AEAARN CCCCC(=O)Nc1nccs1 2489527 342972636 /nfs/dbraw/zinc/97/26/36/342972636.db2.gz JYXKOUCYGWQBTC-UHFFFAOYSA-N 0 0 184.264 2.272 50 0 AEAARN CCCCn1c(=O)[nH]c2ccccc21 2484789 342972712 /nfs/dbraw/zinc/97/27/12/342972712.db2.gz IDAMRRQTIRIFIA-UHFFFAOYSA-N 0 0 190.246 2.130 50 0 AEAARN CC/C=C(\C)[C@H](O)CC 2508076 342972785 /nfs/dbraw/zinc/97/27/85/342972785.db2.gz CVBRKUMLJLIZGY-HYDMIIDASA-N 0 0 128.215 2.114 50 0 AEAARN C[C@H]1CC[C@H](C)C(=O)C1 2507876 342972811 /nfs/dbraw/zinc/97/28/11/342972811.db2.gz LUGFNAYTNQMMMY-BQBZGAKWSA-N 0 0 126.199 2.012 50 0 in-vitro AEAARN Cc1cc(=O)c2cc(F)ccc2o1 2509862 342972825 /nfs/dbraw/zinc/97/28/25/342972825.db2.gz AAJQKJFTPTZHSW-UHFFFAOYSA-N 0 0 178.162 2.241 50 0 AEAARN CCCCC[C@@H](O)C(F)(F)F 2506799 342972955 /nfs/dbraw/zinc/97/29/55/342972955.db2.gz YFVHSPAONQXAIB-ZCFIWIBFSA-N 0 0 170.174 2.490 50 0 AEAARN Cc1cccc2[nH]cc(C=O)c12 2509984 342973079 /nfs/dbraw/zinc/97/30/79/342973079.db2.gz OXMKZTMGJSTKPG-UHFFFAOYSA-N 0 0 159.188 2.289 50 0 in-vitro AEAARN CC1(C)CC(=O)C(C)(C)C1 2507848 342972986 /nfs/dbraw/zinc/97/29/86/342972986.db2.gz JDORIKSLMUURSD-UHFFFAOYSA-N 0 0 140.226 2.402 50 0 AEAARN Cc1cnc(Cl)s1 2507113 342973017 /nfs/dbraw/zinc/97/30/17/342973017.db2.gz RTEUDRWHKUPKJB-UHFFFAOYSA-N 0 0 133.603 2.105 50 0 in-vitro AEAARN Cc1nc(Cl)cc(C(F)(F)F)n1 2507119 342973070 /nfs/dbraw/zinc/97/30/70/342973070.db2.gz JYLBKMNTQSEPJM-UHFFFAOYSA-N 0 0 196.559 2.457 50 0 in-vitro AEAARN Cc1ccccc1[C@@H](C)O 2508057 342973095 /nfs/dbraw/zinc/97/30/95/342973095.db2.gz SDCBYRLJYGORNK-MRVPVSSYSA-N 0 0 136.194 2.048 50 0 in-vitro AEAARN Cc1cc(C)cc(SCCO)c1 2511114 342973178 /nfs/dbraw/zinc/97/31/78/342973178.db2.gz XYWRMYBOBPDQHW-UHFFFAOYSA-N 0 0 182.288 2.388 50 0 AEAARN CCc1ccc(O)c(C(C)=O)c1 2510317 342973213 /nfs/dbraw/zinc/97/32/13/342973213.db2.gz GSTOHKXQBZZTPF-UHFFFAOYSA-N 0 0 164.204 2.157 50 0 in-vitro AEAARN Cc1cccc(C)c1SCCO 2511112 342973242 /nfs/dbraw/zinc/97/32/42/342973242.db2.gz XCJXICAXYGBKOW-UHFFFAOYSA-N 0 0 182.288 2.388 50 0 AEAARN CCc1ccc(SCCO)cc1 2511123 342973295 /nfs/dbraw/zinc/97/32/95/342973295.db2.gz SGSZPISZDCHBMJ-UHFFFAOYSA-N 0 0 182.288 2.333 50 0 AEAARN CCc1ccc(OC)c(C(C)=O)c1 2511042 342973334 /nfs/dbraw/zinc/97/33/34/342973334.db2.gz SCUDFCWZFYZEAA-UHFFFAOYSA-N 0 0 178.231 2.460 50 0 AEAARN Cc1cc(-c2cccs2)nc(N)n1 2510539 342973352 /nfs/dbraw/zinc/97/33/52/342973352.db2.gz HOVGXOGNNMTUTM-UHFFFAOYSA-N 0 0 191.259 2.096 50 0 in-vitro AEAARN CCc1ccccc1OC 2512354 342973368 /nfs/dbraw/zinc/97/33/68/342973368.db2.gz NIEHEMAZEULEKB-UHFFFAOYSA-N 0 0 136.194 2.258 50 0 in-vitro AEAARN Cc1cc(C)c(C)c(CO)c1C 2510101 342973384 /nfs/dbraw/zinc/97/33/84/342973384.db2.gz QVMOEEBACLJUFD-UHFFFAOYSA-N 0 0 164.248 2.413 50 0 in-vitro AEAARN CC(C)Oc1cccc(N)c1 2510237 342973437 /nfs/dbraw/zinc/97/34/37/342973437.db2.gz QMGBIPKOKCSUCL-UHFFFAOYSA-N 0 0 151.209 2.056 50 0 AEAARN Cc1cccc(SCCO)c1 2511127 342973488 /nfs/dbraw/zinc/97/34/88/342973488.db2.gz XSSMQZPIQCALIN-UHFFFAOYSA-N 0 0 168.261 2.079 50 0 AEAARN Cc1cc(C)c(C)o1 2518855 342973631 /nfs/dbraw/zinc/97/36/31/342973631.db2.gz NJXZFRUNHWKHEC-UHFFFAOYSA-N 0 0 110.156 2.205 50 0 endogenous,in-man AEAARN C[C@H]1CC(=O)c2cc(F)ccc2O1 2522738 342973881 /nfs/dbraw/zinc/97/38/81/342973881.db2.gz RPAIBTVEPAACRP-LURJTMIESA-N 0 0 180.178 2.179 50 0 in-vitro AEAARN CCc1cc(N)ccc1C 2526843 342974326 /nfs/dbraw/zinc/97/43/26/342974326.db2.gz KOPYKGJAQCIPTJ-UHFFFAOYSA-N 0 0 135.210 2.140 50 0 in-vitro AEAARN CCC=C(F)F 2525127 342974336 /nfs/dbraw/zinc/97/43/36/342974336.db2.gz CYICOSUAVXTZOD-UHFFFAOYSA-N 0 0 92.088 2.177 50 0 AEAARN CCCCC(=O)[C@H](O)CCCC 2527912 342974420 /nfs/dbraw/zinc/97/44/20/342974420.db2.gz ORLDHCIQVZTBQQ-SECBINFHSA-N 0 0 172.268 2.297 50 0 AEAARN Cc1cccc(Br)c1N 2526507 342974438 /nfs/dbraw/zinc/97/44/38/342974438.db2.gz LDUCMSVRKKDATH-UHFFFAOYSA-N 0 0 186.052 2.340 50 0 in-vitro AEAARN CC(C)c1ccc(NC(N)=S)cc1 2528136 342974535 /nfs/dbraw/zinc/97/45/35/342974535.db2.gz HYJQJTWSGAJMDV-UHFFFAOYSA-N 0 0 194.303 2.466 50 0 in-vitro AEAARN Cc1ccc(F)c(C)c1 2528190 342974539 /nfs/dbraw/zinc/97/45/39/342974539.db2.gz AAIJEURQKZASKQ-UHFFFAOYSA-N 0 0 124.158 2.443 50 0 in-vitro AEAARN Cc1cc(C)cc(CC2OCCO2)c1 2529070 342974547 /nfs/dbraw/zinc/97/45/47/342974547.db2.gz OHAJLSVGKULJNY-UHFFFAOYSA-N 0 0 192.258 2.219 50 0 AEAARN Cc1ccc(C)c(F)c1 2529909 342974619 /nfs/dbraw/zinc/97/46/19/342974619.db2.gz WJAVYWPXOXAOBS-UHFFFAOYSA-N 0 0 124.158 2.443 50 0 in-vitro AEAARN Cc1cccc(-n2ccnc2)c1 2528150 342974728 /nfs/dbraw/zinc/97/47/28/342974728.db2.gz CONMFQGRYDVJRS-UHFFFAOYSA-N 0 0 158.204 2.181 50 0 in-vitro AEAARN Cc1nc2ccc(Cl)cn2c1C=O 2528904 342974754 /nfs/dbraw/zinc/97/47/54/342974754.db2.gz MSIOZCNTINYVID-UHFFFAOYSA-N 0 0 194.621 2.109 50 0 in-vitro AEAARN Cc1ccc(CC2OCCO2)cc1C 2529069 342974768 /nfs/dbraw/zinc/97/47/68/342974768.db2.gz BFKURJQERUBPLF-UHFFFAOYSA-N 0 0 192.258 2.219 50 0 AEAARN Cc1ccc(CC2OCCO2)c(C)c1 2529067 342974790 /nfs/dbraw/zinc/97/47/90/342974790.db2.gz GGABAPSXNVACNJ-UHFFFAOYSA-N 0 0 192.258 2.219 50 0 AEAARN CC[C@@]12CC[C@@H](CC1=O)C2 2532866 342975034 /nfs/dbraw/zinc/97/50/34/342975034.db2.gz VNBUGZMWZGUKGH-CBAPKCEASA-N 0 0 138.210 2.156 50 0 in-vitro AEAARN CCc1cccc2sc(=NN)[nH]c12 2533888 342975093 /nfs/dbraw/zinc/97/50/93/342975093.db2.gz BNZGZZYSWJVHQS-UHFFFAOYSA-N 0 0 193.275 2.144 50 0 AEAARN CCc1ccc(NC)cc1 2551265 342976131 /nfs/dbraw/zinc/97/61/31/342976131.db2.gz YHWQJTNMKZWBBN-UHFFFAOYSA-N 0 0 135.210 2.291 50 0 AEAARN CCc1cccc(C)c1N[C@H](C)CO 2530764 342975234 /nfs/dbraw/zinc/97/52/34/342975234.db2.gz ALFXNLHLMQREPR-SNVBAGLBSA-N 0 0 193.290 2.350 50 0 AEAARN Cc1nc(Cl)c(Cl)n1C 2539747 342975382 /nfs/dbraw/zinc/97/53/82/342975382.db2.gz OWNKAADCKPAOHY-UHFFFAOYSA-N 0 0 165.023 2.035 50 0 AEAARN Cc1cc(C(C)(C)C)n[nH]1 2547564 342975677 /nfs/dbraw/zinc/97/56/77/342975677.db2.gz CUJNZTKYZLLKBY-UHFFFAOYSA-N 0 0 138.214 2.016 50 0 AEAARN Cc1c(N)ccc(F)c1C 2540318 342975915 /nfs/dbraw/zinc/97/59/15/342975915.db2.gz LKMJLYCMLAPNDB-UHFFFAOYSA-N 0 0 139.173 2.025 50 0 in-vitro AEAARN COC(=O)/C=C/c1ccc(C)c(C)c1 2554889 342976104 /nfs/dbraw/zinc/97/61/04/342976104.db2.gz ZBFDXTSLSFTNLW-VOTSOKGWSA-N 0 0 190.242 2.490 50 0 in-vitro AEAARN Cc1ccc(O)c2c1CCC2 2555753 342976298 /nfs/dbraw/zinc/97/62/98/342976298.db2.gz XHMLXYGITDAGDN-UHFFFAOYSA-N 0 0 148.205 2.189 50 0 in-vitro AEAARN Cc1cc(OC(F)F)ccc1N 2558395 342976408 /nfs/dbraw/zinc/97/64/08/342976408.db2.gz PHSXSKMXVMWZLK-UHFFFAOYSA-N 0 0 173.162 2.179 50 0 in-vitro AEAARN Cc1ccc(OC(F)F)c(N)c1 2558532 342976527 /nfs/dbraw/zinc/97/65/27/342976527.db2.gz IKGVZZIMSLQACZ-UHFFFAOYSA-N 0 0 173.162 2.179 50 0 AEAARN Cc1ccc(N)c(OC(F)F)c1 2558381 342976548 /nfs/dbraw/zinc/97/65/48/342976548.db2.gz UZCXAZAIBXSTKB-UHFFFAOYSA-N 0 0 173.162 2.179 50 0 AEAARN CCc1ccc(CC(C)=O)cc1 2558100 342976553 /nfs/dbraw/zinc/97/65/53/342976553.db2.gz DNAGWILBAXAZOH-UHFFFAOYSA-N 0 0 162.232 2.381 50 0 in-vitro AEAARN CC(C)PC(C)C 2559888 342976556 /nfs/dbraw/zinc/97/65/56/342976556.db2.gz WDIIYWASEVHBBT-UHFFFAOYSA-N 0 0 118.160 2.482 50 0 AEAARN Cc1cccc2c1NCCC2 2559114 342976644 /nfs/dbraw/zinc/97/66/44/342976644.db2.gz YIIPMCFBCZKCFB-UHFFFAOYSA-N 0 0 147.221 2.353 50 0 AEAARN Cc1cccc(-c2cnc(N)nc2)c1 2563809 342976926 /nfs/dbraw/zinc/97/69/26/342976926.db2.gz GPJHSKNKONPSBW-UHFFFAOYSA-N 0 0 185.230 2.034 50 0 in-vitro AEAARN CC[C@H](C)SC 2560587 342976937 /nfs/dbraw/zinc/97/69/37/342976937.db2.gz IJRCRFQMYAJPPO-YFKPBYRVSA-N 0 0 104.218 2.148 50 0 AEAARN Cc1ccc(-c2cnc(N)nc2)cc1 2563810 342976963 /nfs/dbraw/zinc/97/69/63/342976963.db2.gz MROOHWCFDJDKDP-UHFFFAOYSA-N 0 0 185.230 2.034 50 0 in-vitro AEAARN CC(CO)(C(F)(F)F)C(F)(F)F 2560081 342976975 /nfs/dbraw/zinc/97/69/75/342976975.db2.gz PDVIQMXPNJDUGQ-UHFFFAOYSA-N 0 0 196.090 2.110 50 0 AEAARN Cc1cccc2c1CCC2=O 2560659 342977033 /nfs/dbraw/zinc/97/70/33/342977033.db2.gz RUORWXQKVXTQJJ-UHFFFAOYSA-N 0 0 146.189 2.124 50 0 in-vitro AEAARN CCCCC[C@H](O)C(F)(F)F 2565678 342977180 /nfs/dbraw/zinc/97/71/80/342977180.db2.gz YFVHSPAONQXAIB-LURJTMIESA-N 0 0 170.174 2.490 50 0 AEAARN Cc1cc(NN)c2cccc(C)c2n1 2564396 342977184 /nfs/dbraw/zinc/97/71/84/342977184.db2.gz XDMSDOXCZHKTDD-UHFFFAOYSA-N 0 0 187.246 2.137 50 0 in-vitro AEAARN Cc1cccc(C)c1[C@@H](C)O 2566073 342977221 /nfs/dbraw/zinc/97/72/21/342977221.db2.gz BFLGMBBJIHKTAY-SECBINFHSA-N 0 0 150.221 2.357 50 0 in-vitro AEAARN Cc1cc(Cl)cc2c(=O)cc[nH]c12 2564355 342977240 /nfs/dbraw/zinc/97/72/40/342977240.db2.gz JXKDLLRAADOUNF-UHFFFAOYSA-N 0 0 193.633 2.490 50 0 in-vitro AEAARN Cc1cc(C)c(C=O)cc1C 2566202 342977242 /nfs/dbraw/zinc/97/72/42/342977242.db2.gz LROJZZICACKNJL-UHFFFAOYSA-N 0 0 148.205 2.424 50 0 endogenous,in-man AEAARN Cc1cc(Cl)c2ccccc2[n+]1[O-] 2566614 342977250 /nfs/dbraw/zinc/97/72/50/342977250.db2.gz XBWHLIXOPMBWRQ-UHFFFAOYSA-N 0 0 193.633 2.435 50 0 AEAARN Cc1ccc(CO)cc1Cl 2566075 342977290 /nfs/dbraw/zinc/97/72/90/342977290.db2.gz NLRJZTGNCBMNKS-UHFFFAOYSA-N 0 0 156.612 2.141 50 0 in-vitro AEAARN Cc1ccc2c(c1)C(=O)CC2 2564969 342977299 /nfs/dbraw/zinc/97/72/99/342977299.db2.gz DBOXRDYLMJMQBB-UHFFFAOYSA-N 0 0 146.189 2.124 50 0 in-vitro AEAARN Cc1cc2ccccc2nc1N 2564413 342977337 /nfs/dbraw/zinc/97/73/37/342977337.db2.gz NCZOVCDTUUZEEA-UHFFFAOYSA-N 0 0 158.204 2.125 50 0 AEAARN CCCC(=O)Oc1ccc(C=O)cc1 2566293 342977349 /nfs/dbraw/zinc/97/73/49/342977349.db2.gz DAFTVVBQFUITOL-UHFFFAOYSA-N 0 0 192.214 2.205 50 0 AEAARN Cc1cc(F)cc(F)c1F 2572380 342978006 /nfs/dbraw/zinc/97/80/06/342978006.db2.gz ZQWBCGBMUFLFPC-UHFFFAOYSA-N 0 0 146.111 2.412 50 0 AEAARN CCc1n[nH]c(=S)n1C(C)C 2569117 342977563 /nfs/dbraw/zinc/97/75/63/342977563.db2.gz QWSRQDOKMZEDAI-UHFFFAOYSA-N 0 0 171.269 2.084 50 0 AEAARN CCC(=O)Nc1ccc(OC)cc1 2569231 342977580 /nfs/dbraw/zinc/97/75/80/342977580.db2.gz JGOOIQJTIVEDES-UHFFFAOYSA-N 0 0 179.219 2.044 50 0 in-vitro AEAARN CCc1ccc(OC)c(OC)c1 2567866 342977670 /nfs/dbraw/zinc/97/76/70/342977670.db2.gz NEBQMYHKOREVAL-UHFFFAOYSA-N 0 0 166.220 2.266 50 0 endogenous,in-man AEAARN CC12CCC(O)(CC1)CC2 2570419 342977674 /nfs/dbraw/zinc/97/76/74/342977674.db2.gz JWGWSFMJBKXMGZ-UHFFFAOYSA-N 0 0 140.226 2.092 50 0 AEAARN CC(C)C1N=NC(=S)N1C(C)C 2569120 342977688 /nfs/dbraw/zinc/97/76/88/342977688.db2.gz FJQNXXMGQSTKBB-UHFFFAOYSA-N 0 0 185.296 2.271 50 0 in-vitro AEAARN CCc1cc(OC)ccc1OC 2567864 342977714 /nfs/dbraw/zinc/97/77/14/342977714.db2.gz CCZCWRYUYQRBPE-UHFFFAOYSA-N 0 0 166.220 2.266 50 0 in-vitro AEAARN CC(C)n1c(C2CC2)n[nH]c1=S 2569174 342977716 /nfs/dbraw/zinc/97/77/16/342977716.db2.gz OGJCKPKUGAEGKI-UHFFFAOYSA-N 0 0 183.280 2.399 50 0 in-vitro AEAARN Cc1cc(C)cc(N(C)C)c1 2567991 342977732 /nfs/dbraw/zinc/97/77/32/342977732.db2.gz NBFRQCOZERNGEX-UHFFFAOYSA-N 0 0 149.237 2.369 50 0 AEAARN Cc1cc(F)cc(F)c1 2569465 342977824 /nfs/dbraw/zinc/97/78/24/342977824.db2.gz YISYUYYETHYYMD-UHFFFAOYSA-N 0 0 128.121 2.273 50 0 in-vitro AEAARN Cc1ccc(F)c(C[NH3+])c1Cl 2575005 342978064 /nfs/dbraw/zinc/97/80/64/342978064.db2.gz YBTHUEGENCDRSW-UHFFFAOYSA-N 0 0 173.618 2.246 50 0 AEAARN CCCC(=O)c1ccc2c(c1)OCO2 2572511 342977965 /nfs/dbraw/zinc/97/79/65/342977965.db2.gz VHOZZIUFGVJOEL-UHFFFAOYSA-N 0 0 192.214 2.398 50 0 biogenic,in-vitro AEAARN Cc1ccc(Cl)c(CO)c1F 2574983 342978003 /nfs/dbraw/zinc/97/80/03/342978003.db2.gz YNUCFHGCYQNKMR-UHFFFAOYSA-N 0 0 174.602 2.280 50 0 in-vitro AEAARN CCC(=O)c1ccsc1 2573578 342978026 /nfs/dbraw/zinc/97/80/26/342978026.db2.gz QBCICFNKXBQWLN-UHFFFAOYSA-N 0 0 140.207 2.341 50 0 in-vitro AEAARN Cc1ccc(CC(C)(C)O)cc1 2571342 342978034 /nfs/dbraw/zinc/97/80/34/342978034.db2.gz LABNAHQUILHURR-UHFFFAOYSA-N 0 0 164.248 2.308 50 0 AEAARN Cc1ccc(Cl)c([O-])c1F 2574987 342978062 /nfs/dbraw/zinc/97/80/62/342978062.db2.gz HCZRPIVKIPIGDM-UHFFFAOYSA-N 0 0 160.575 2.493 50 0 in-vitro AEAARN Cc1cc2cc(O)ccc2[nH]1 2571370 342978071 /nfs/dbraw/zinc/97/80/71/342978071.db2.gz MDWJZBVEVLTXDE-UHFFFAOYSA-N 0 0 147.177 2.182 50 0 in-vitro AEAARN CCc1cccc(C)c1O 2571305 342978121 /nfs/dbraw/zinc/97/81/21/342978121.db2.gz CIRRFAQIWQFQSS-UHFFFAOYSA-N 0 0 136.194 2.263 50 0 in-man AEAARN Cc1ccc(F)c(C=O)c1F 2574948 342978113 /nfs/dbraw/zinc/97/81/13/342978113.db2.gz MXZXYEFIOADJMW-UHFFFAOYSA-N 0 0 156.131 2.086 50 0 in-vitro AEAARN CC(C)OP(O)OC(C)C 2577585 342978321 /nfs/dbraw/zinc/97/83/21/342978321.db2.gz NFORZJQPTUSMRL-UHFFFAOYSA-N 0 0 166.157 2.056 50 0 AEAARN CCCCc1nccnc1C 2575511 342978344 /nfs/dbraw/zinc/97/83/44/342978344.db2.gz IRSIKJPEFMMRHD-UHFFFAOYSA-N 0 0 150.225 2.128 50 0 AEAARN Cc1cnccc1Cl 2578098 342978375 /nfs/dbraw/zinc/97/83/75/342978375.db2.gz DZNXMHJMXLSNIR-UHFFFAOYSA-N 0 0 127.574 2.043 50 0 in-vitro AEAARN Cc1c(C)c(C)c(N)c(N)c1C 2577658 342978388 /nfs/dbraw/zinc/97/83/88/342978388.db2.gz IIXBOEDONSWOCD-UHFFFAOYSA-N 0 0 164.252 2.085 50 0 AEAARN Cc1nc2cc(F)ccc2o1 2576972 342978427 /nfs/dbraw/zinc/97/84/27/342978427.db2.gz GYRZYFSJULFMCS-UHFFFAOYSA-N 0 0 151.140 2.275 50 0 in-vitro AEAARN CCC(C)(C)C(C)=O 2578023 342978440 /nfs/dbraw/zinc/97/84/40/342978440.db2.gz QSHJLBQLQVSEFV-UHFFFAOYSA-N 0 0 114.188 2.012 50 0 AEAARN CCc1ccccc1C=O 2581180 342978583 /nfs/dbraw/zinc/97/85/83/342978583.db2.gz NTWBHJYRDKBGBR-UHFFFAOYSA-N 0 0 134.178 2.062 50 0 in-vitro AEAARN Cc1cc(F)c(F)c(F)c1 2580765 342978730 /nfs/dbraw/zinc/97/87/30/342978730.db2.gz UHIGHLGTNVYXOP-UHFFFAOYSA-N 0 0 146.111 2.412 50 0 AEAARN Cc1cc(C=O)c(C)s1 2581119 342978756 /nfs/dbraw/zinc/97/87/56/342978756.db2.gz WVIQPBIZBQRJAD-UHFFFAOYSA-N 0 0 140.207 2.177 50 0 in-vitro AEAARN Cc1cc(C=O)ccc1Cl 2581075 342978783 /nfs/dbraw/zinc/97/87/83/342978783.db2.gz XEBIOIKLNGZROU-UHFFFAOYSA-N 0 0 154.596 2.461 50 0 in-vitro AEAARN Cc1cc(Cl)ccc1C=O 2581074 342978865 /nfs/dbraw/zinc/97/88/65/342978865.db2.gz YLXSEAVHGJWSTK-UHFFFAOYSA-N 0 0 154.596 2.461 50 0 in-vitro AEAARN CC1=CC[C@H](C2OCCO2)[C@@H](C)C1 2589682 342978949 /nfs/dbraw/zinc/97/89/49/342978949.db2.gz BXFGKPXLIYETAH-UWVGGRQHSA-N 0 0 182.263 2.352 50 0 AEAARN Cc1ccc(NCCCCO)cc1 2597418 342979175 /nfs/dbraw/zinc/97/91/75/342979175.db2.gz VYUAIDZWNMPHKU-UHFFFAOYSA-N 0 0 179.263 2.179 50 0 in-vitro AEAARN CCCC[C@@H](CC)C(=O)OC 2584549 342979250 /nfs/dbraw/zinc/97/92/50/342979250.db2.gz KICUISADAVMYCJ-MRVPVSSYSA-N 0 0 158.241 2.376 50 0 AEAARN Cc1ccc(Cl)cn1 2599020 342979587 /nfs/dbraw/zinc/97/95/87/342979587.db2.gz DEMKNLXJQNYAFY-UHFFFAOYSA-N 0 0 127.574 2.043 50 0 in-vitro AEAARN Cc1ccncc1Cl 2599069 342979696 /nfs/dbraw/zinc/97/96/96/342979696.db2.gz VLNXNJMHLZFECV-UHFFFAOYSA-N 0 0 127.574 2.043 50 0 in-vitro AEAARN Cc1cncc(Cl)c1 2599045 342979700 /nfs/dbraw/zinc/97/97/00/342979700.db2.gz MOFLUZIBHAWPFV-UHFFFAOYSA-N 0 0 127.574 2.043 50 0 in-vitro AEAARN Cc1ncccc1Cl 2598976 342979715 /nfs/dbraw/zinc/97/97/15/342979715.db2.gz YSEYOMUPVMGJPP-UHFFFAOYSA-N 0 0 127.574 2.043 50 0 AEAARN CCCCSc1nnc(N)s1 2802581 342979796 /nfs/dbraw/zinc/97/97/96/342979796.db2.gz BTZYSJIUOKOHOS-UHFFFAOYSA-N 0 0 189.309 2.013 50 0 in-vitro AEAARN Cc1cc(C(=O)NC(C)C)c(C)o1 2763871 342979915 /nfs/dbraw/zinc/97/99/15/342979915.db2.gz SWAJZABCDMREPF-UHFFFAOYSA-N 0 0 181.235 2.035 50 0 AEAARN COc1ccc(/C=C/C=C/CO)cc1 2906064 342979960 /nfs/dbraw/zinc/97/99/60/342979960.db2.gz JYYGXXKNVIOVOV-ZUVMSYQZSA-N 0 0 190.242 2.257 50 0 AEAARN CCCCC[C@@H](C)NC(=O)CC 2748047 342980036 /nfs/dbraw/zinc/98/00/36/342980036.db2.gz CBSVEYOXUCFAOR-SECBINFHSA-N 0 0 171.284 2.481 50 0 AEAARN CCCCNC(=O)NC1CCCC1 2759796 342980084 /nfs/dbraw/zinc/98/00/84/342980084.db2.gz ARCVFKWJDGJEKK-UHFFFAOYSA-N 0 0 184.283 2.028 50 0 AEAARN Cc1ccnc2nc3ccccc3n12 3121902 342980720 /nfs/dbraw/zinc/98/07/20/342980720.db2.gz XWYIVUKNTOQDNX-UHFFFAOYSA-N 0 0 183.214 2.191 50 0 AEAARN CCC(=O)NCc1ccc(Cl)cc1 3095033 342980784 /nfs/dbraw/zinc/98/07/84/342980784.db2.gz PWBNDMWSJOLKMW-UHFFFAOYSA-N 0 0 197.665 2.366 50 0 AEAARN CCCCO[C@@H](C)OCC 3130514 342980977 /nfs/dbraw/zinc/98/09/77/342980977.db2.gz VULXTAWRXFGMKL-QMMMGPOBSA-N 0 0 146.230 2.186 50 0 endogenous,in-man AEAARN CC[C@](C)(CO)c1ccccc1 3137134 342981002 /nfs/dbraw/zinc/98/10/02/342981002.db2.gz QZQVUOIGCIXYDH-LLVKDONJSA-N 0 0 164.248 2.347 50 0 AEAARN Cc1nn(-c2ccccc2)c(C)c1N 3133952 342981030 /nfs/dbraw/zinc/98/10/30/342981030.db2.gz FDTJXJNAWWVIKC-UHFFFAOYSA-N 0 0 187.246 2.071 50 0 in-vitro AEAARN CC[C@@](C)(CO)c1ccccc1 3137133 342981061 /nfs/dbraw/zinc/98/10/61/342981061.db2.gz QZQVUOIGCIXYDH-NSHDSACASA-N 0 0 164.248 2.347 50 0 AEAARN C[C@H](O)[C@H](C)c1ccccc1 3136967 342981198 /nfs/dbraw/zinc/98/11/98/342981198.db2.gz KDNYCTPSPZHJQF-IUCAKERBSA-N 0 0 150.221 2.171 50 0 AEAARN Cc1cc(C)n(-c2cccc(F)n2)n1 3128509 342981225 /nfs/dbraw/zinc/98/12/25/342981225.db2.gz NMKINQOWTXJIJH-UHFFFAOYSA-N 0 0 191.209 2.023 50 0 AEAARN Cc1nc2cc(C=O)ccc2s1 3167988 342981299 /nfs/dbraw/zinc/98/12/99/342981299.db2.gz PONNYPGVGULWMI-UHFFFAOYSA-N 0 0 177.228 2.417 50 0 in-vitro AEAARN CC(C)NC(=O)CCc1ccccc1 3165313 342981399 /nfs/dbraw/zinc/98/13/99/342981399.db2.gz ZYRLCOGVOHEKBK-UHFFFAOYSA-N 0 0 191.274 2.144 50 0 AEAARN CCC(=O)c1ccc(NC(C)=O)s1 3164441 342981563 /nfs/dbraw/zinc/98/15/63/342981563.db2.gz OQEYQEKRBWKDEI-UHFFFAOYSA-N 0 0 197.259 2.299 50 0 AEAARN C[C@H](O)c1cc2ccccc2[nH]1 3179024 342981549 /nfs/dbraw/zinc/98/15/49/342981549.db2.gz AYDNGOXYPCMWIS-ZETCQYMHSA-N 0 0 161.204 2.221 50 0 AEAARN Cc1nnc(N(C)C)c2ccccc12 3163374 342981574 /nfs/dbraw/zinc/98/15/74/342981574.db2.gz NLLILGCIGKVWKR-UHFFFAOYSA-N 0 0 187.246 2.004 50 0 AEAARN Cc1cc(Nc2ccccc2)n(C)n1 3239314 342981740 /nfs/dbraw/zinc/98/17/40/342981740.db2.gz AMGJPFONGLOGAZ-UHFFFAOYSA-N 0 0 187.246 2.472 50 0 AEAARN Cc1nc2cc(CO)ccc2s1 3223603 342981781 /nfs/dbraw/zinc/98/17/81/342981781.db2.gz BHCZAVCHQMOXAB-UHFFFAOYSA-N 0 0 179.244 2.097 50 0 AEAARN Cc1n[nH]c(C)c1-c1ccccc1O 3181749 342981799 /nfs/dbraw/zinc/98/17/99/342981799.db2.gz DVDUHUNOCIILFA-UHFFFAOYSA-N 0 0 188.230 2.399 50 0 AEAARN Cc1cc(Nc2ccccc2)nn1C 3239313 342981992 /nfs/dbraw/zinc/98/19/92/342981992.db2.gz JSTJAQCTGDSTFX-UHFFFAOYSA-N 0 0 187.246 2.472 50 0 AEAARN [O-][n+]1ccc(/C=C/c2ccccc2)cc1 3180041 342982071 /nfs/dbraw/zinc/98/20/71/342982071.db2.gz PRRGAMKJYDZXJH-VOTSOKGWSA-N 0 0 197.237 2.490 50 0 AEAARN Cc1ccc(-c2cc(N)on2)cc1 3356990 342982360 /nfs/dbraw/zinc/98/23/60/342982360.db2.gz APWSTGHORLJQPY-UHFFFAOYSA-N 0 0 174.203 2.232 50 0 in-vitro AEAARN Cc1cc(C=O)c(C)n1C(C)C 3349683 342982363 /nfs/dbraw/zinc/98/23/63/342982363.db2.gz UNLWGQOETWJJKI-UHFFFAOYSA-N 0 0 165.236 2.498 50 0 in-vitro AEAARN C[C@H](c1cccs1)n1nccc1N 3440470 342982459 /nfs/dbraw/zinc/98/24/59/342982459.db2.gz CPVPMUSLZDTBPE-SSDOTTSWSA-N 0 0 193.275 2.136 50 0 AEAARN C[C@H](c1ccccc1)n1nccc1N 3440668 342982462 /nfs/dbraw/zinc/98/24/62/342982462.db2.gz IGLWFDGTGHDOKW-SECBINFHSA-N 0 0 187.246 2.075 50 0 in-vitro AEAARN c1ccc(C2=NCOCS2)cc1 3633850 342982802 /nfs/dbraw/zinc/98/28/02/342982802.db2.gz MRTPGSSIOAIVED-UHFFFAOYSA-N 0 0 179.244 2.112 50 0 AEAARN Cc1ccc(C2=NCOCS2)cc1 3633853 342982731 /nfs/dbraw/zinc/98/27/31/342982731.db2.gz SBVLLSPXSNWOJY-UHFFFAOYSA-N 0 0 193.271 2.420 50 0 AEAARN Cc1ccc(C2=NCCS2)cc1 3635651 342982899 /nfs/dbraw/zinc/98/28/99/342982899.db2.gz YBLAKEAPIRPHCW-UHFFFAOYSA-N 0 0 177.272 2.488 50 0 AEAARN Cc1ccnc2cc(N)ccc12 3641341 342983214 /nfs/dbraw/zinc/98/32/14/342983214.db2.gz MEWHVQCJPFDWIO-UHFFFAOYSA-N 0 0 158.204 2.125 50 0 in-vitro AEAARN C=CC[C@@H](C(=O)OC)C(C)C 3651714 342983260 /nfs/dbraw/zinc/98/32/60/342983260.db2.gz DQBQIJZLLUJFAB-MRVPVSSYSA-N 0 0 156.225 2.008 50 0 AEAARN CC[C@H](C)c1ccc(NN)cc1 3676533 342983296 /nfs/dbraw/zinc/98/32/96/342983296.db2.gz NZQWBOZWIJDRDQ-QMMMGPOBSA-N 0 0 164.252 2.486 50 0 in-vitro AEAARN Cc1c[nH]c2ccc(O)cc12 3651042 342983415 /nfs/dbraw/zinc/98/34/15/342983415.db2.gz NPHFOFOYWYLBTF-UHFFFAOYSA-N 0 0 147.177 2.182 50 0 in-vitro AEAARN Cc1ccc(C(C)C)cc1NN 3676570 342983447 /nfs/dbraw/zinc/98/34/47/342983447.db2.gz IVMDTTWIZDILGR-UHFFFAOYSA-N 0 0 164.252 2.404 50 0 AEAARN C=CC[C@H](C(=O)OC)C(C)C 3651716 342983451 /nfs/dbraw/zinc/98/34/51/342983451.db2.gz DQBQIJZLLUJFAB-QMMMGPOBSA-N 0 0 156.225 2.008 50 0 AEAARN CCC(=O)[C@H](C)C[C@H](C)[C@H](O)CC 3647677 342983469 /nfs/dbraw/zinc/98/34/69/342983469.db2.gz YEKDTNYNLCQHPV-IVZWLZJFSA-N 0 0 186.295 2.399 50 0 in-vitro AEAARN CCc1ccc(-c2cc(N)on2)cc1 3704512 342983671 /nfs/dbraw/zinc/98/36/71/342983671.db2.gz WZBGIZPUUZIMTP-UHFFFAOYSA-N 0 0 188.230 2.486 50 0 in-vitro AEAARN Cc1cccc(-c2cc(N)on2)c1 3715879 342984021 /nfs/dbraw/zinc/98/40/21/342984021.db2.gz ONTZXIMFRONHNL-UHFFFAOYSA-N 0 0 174.203 2.232 50 0 in-vitro AEAARN Cc1ccccc1-c1cc(N)on1 3715880 342984026 /nfs/dbraw/zinc/98/40/26/342984026.db2.gz YEMOGLHFQCOBPV-UHFFFAOYSA-N 0 0 174.203 2.232 50 0 in-vitro AEAARN CC(C)[C@@H]1CC[C@@H](C)[C@@H](O)C1 3846059 342984582 /nfs/dbraw/zinc/98/45/82/342984582.db2.gz ULJXKUJMXIVDOY-BBBLOLIVSA-N 0 0 156.269 2.440 50 0 endogenous,in-man AEAARN C[C@H]1CC[C@](C)(CO)C1(C)C 3846135 342984668 /nfs/dbraw/zinc/98/46/68/342984668.db2.gz VEWDCYUJDMVTFQ-WCBMZHEXSA-N 0 0 156.269 2.441 50 0 AEAARN CC(C)[C@@H]1CC[C@H](C)[C@@H](O)C1 3846060 342984697 /nfs/dbraw/zinc/98/46/97/342984697.db2.gz ULJXKUJMXIVDOY-AEJSXWLSSA-N 0 0 156.269 2.440 50 0 endogenous,in-man AEAARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O 3831031 342984750 /nfs/dbraw/zinc/98/47/50/342984750.db2.gz NOOLISFMXDJSKH-OPRDCNLKSA-N 0 0 156.269 2.440 50 0 endogenous,in-man AEAARN C[C@H]1CC[C@@](C)(CO)C1(C)C 3846133 342984838 /nfs/dbraw/zinc/98/48/38/342984838.db2.gz VEWDCYUJDMVTFQ-WPRPVWTQSA-N 0 0 156.269 2.441 50 0 AEAARN CC1(C)CC(=O)c2cc[nH]c2C1 3847377 342984863 /nfs/dbraw/zinc/98/48/63/342984863.db2.gz CMCYCCSCAZJCII-UHFFFAOYSA-N 0 0 163.220 2.170 50 0 AEAARN CC[C@@]1(O)CCC[C@H](C)C1 3846051 342984876 /nfs/dbraw/zinc/98/48/76/342984876.db2.gz DWOSOCLEZSERQX-DTWKUNHWSA-N 0 0 142.242 2.338 50 0 AEAARN Cc1cc(-c2ccccc2)n[nH]1 3832560 342984893 /nfs/dbraw/zinc/98/48/93/342984893.db2.gz QHRSESMSOJZMCO-UHFFFAOYSA-N 0 0 158.204 2.385 50 0 in-vitro AEAARN CC[C@]1(O)CCC[C@H](C)C1 3846050 342984899 /nfs/dbraw/zinc/98/48/99/342984899.db2.gz DWOSOCLEZSERQX-IUCAKERBSA-N 0 0 142.242 2.338 50 0 AEAARN Cc1cc(C)n(C(C)C)n1 3848383 342984990 /nfs/dbraw/zinc/98/49/90/342984990.db2.gz AIUVAZQMVWSJEN-UHFFFAOYSA-N 0 0 138.214 2.081 50 0 AEAARN Cc1ccc(C=O)c(C)c1C 3847641 342985136 /nfs/dbraw/zinc/98/51/36/342985136.db2.gz RPZOPDOUASNMNP-UHFFFAOYSA-N 0 0 148.205 2.424 50 0 AEAARN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O 3861695 342985385 /nfs/dbraw/zinc/98/53/85/342985385.db2.gz NOOLISFMXDJSKH-BBBLOLIVSA-N 0 0 156.269 2.440 50 0 endogenous,in-man AEAARN C[C@H]1C(=O)CCc2ccccc21 3860623 342985387 /nfs/dbraw/zinc/98/53/87/342985387.db2.gz VGZQKUJGVYFKBP-MRVPVSSYSA-N 0 0 160.216 2.305 50 0 in-vitro AEAARN CC1(C)Cc2cccc(O)c2O1 3881547 342985821 /nfs/dbraw/zinc/98/58/21/342985821.db2.gz WJGPNUBJBMCRQH-UHFFFAOYSA-N 0 0 164.204 2.106 50 0 biogenic,in-vitro AEAARN CCCCC[C@@H]1CCC(=O)O1 3875729 342985863 /nfs/dbraw/zinc/98/58/63/342985863.db2.gz OALYTRUKMRCXNH-MRVPVSSYSA-N 0 0 156.225 2.272 50 0 endogenous,in-man AEAARN Cc1[nH]nc2cc(F)ccc12 3913595 342986033 /nfs/dbraw/zinc/98/60/33/342986033.db2.gz JTHZUSWLNCPZLX-UHFFFAOYSA-N 0 0 150.156 2.010 50 0 in-vitro AEAARN CC(C)c1n[nH]c2c1CCCC2 3908851 342986125 /nfs/dbraw/zinc/98/61/25/342986125.db2.gz XTCPGIUFXMBIBN-UHFFFAOYSA-N 0 0 164.252 2.412 50 0 AEAARN CC1=C[C@@H]2[C@H](C[C@H]1CO)C2(C)C 3921428 342986134 /nfs/dbraw/zinc/98/61/34/342986134.db2.gz LUYUYAZOPRAIRX-AEJSXWLSSA-N 0 0 166.264 2.217 50 0 biogenic AEAARN Cc1nc(CN2CCCCC2)cs1 3888211 342986136 /nfs/dbraw/zinc/98/61/36/342986136.db2.gz WMNWJJGONMPIRP-UHFFFAOYSA-N 0 0 196.319 2.437 50 0 AEAARN CC[C@]1(C)Cc2ccccc2C(=O)N1 3899886 342986159 /nfs/dbraw/zinc/98/61/59/342986159.db2.gz QREIIJPDXSESQE-GFCCVEGCSA-N 0 0 189.258 2.141 50 0 AEAARN C[C@H]1CCc2cccc(O)c2N1 3886832 342986167 /nfs/dbraw/zinc/98/61/67/342986167.db2.gz PDEJYMBYUUOXQA-ZETCQYMHSA-N 0 0 163.220 2.139 50 0 in-vitro AEAARN CCc1cccc(C)c1NC(N)=S 3888920 342986169 /nfs/dbraw/zinc/98/61/69/342986169.db2.gz NOTVQPRXZSXDAY-UHFFFAOYSA-N 0 0 194.303 2.213 50 0 in-vitro AEAARN c1cncc(NCc2ccco2)c1 3888741 342986179 /nfs/dbraw/zinc/98/61/79/342986179.db2.gz NIFAQXVJISHQLB-UHFFFAOYSA-N 0 0 174.203 2.287 50 0 in-vitro AEAARN Cc1cc(N2CCCC2)ccc1N 3887974 342986193 /nfs/dbraw/zinc/98/61/93/342986193.db2.gz VRJYOMHGXWVGNA-UHFFFAOYSA-N 0 0 176.263 2.177 50 0 in-vitro AEAARN Cc1[nH]c(=O)cc2c1[nH]c1ccccc12 3984206 342986504 /nfs/dbraw/zinc/98/65/04/342986504.db2.gz FQLGCNFXJPRFNZ-UHFFFAOYSA-N 0 0 198.225 2.318 50 0 biogenic AEAARN CC1=NN(c2cc(C)[nH]n2)C(C)(C)C1 4016430 342986512 /nfs/dbraw/zinc/98/65/12/342986512.db2.gz GTOLDLDQCJDGLJ-UHFFFAOYSA-N 0 0 192.266 2.083 50 0 AEAARN CC1=C[C@@H]2[C@H](C[C@@H]1CO)C2(C)C 4024398 342986554 /nfs/dbraw/zinc/98/65/54/342986554.db2.gz LUYUYAZOPRAIRX-BBBLOLIVSA-N 0 0 166.264 2.217 50 0 biogenic AEAARN Cc1ccc2c(c1)[C@H](O)C[C@@H](C)N2 3999638 342986776 /nfs/dbraw/zinc/98/67/76/342986776.db2.gz RBCNCWKJVVSJAY-LDYMZIIASA-N 0 0 177.247 2.233 50 0 biogenic AEAARN C[C@H]1CC[C@](C)(CO)[C@@H](C)C1 4027335 342986921 /nfs/dbraw/zinc/98/69/21/342986921.db2.gz REGYHIGUVRNVAW-LPEHRKFASA-N 0 0 156.269 2.441 50 0 biogenic AEAARN CCCC[C@@]1(O)CCOC(C)(C)C1 4028117 342986922 /nfs/dbraw/zinc/98/69/22/342986922.db2.gz SHIPTBBPEMDPKD-LLVKDONJSA-N 0 0 186.295 2.497 50 0 biogenic AEAARN CCC(=O)c1ccc2c(c1)OCCO2 4076297 342986951 /nfs/dbraw/zinc/98/69/51/342986951.db2.gz HRZXLSBBORQKLM-UHFFFAOYSA-N 0 0 192.214 2.051 50 0 biogenic,in-vitro AEAARN CC1(C)CC(=O)c2ccc(O)cc2O1 4092716 342987041 /nfs/dbraw/zinc/98/70/41/342987041.db2.gz PHEWNYMTGPOCOP-UHFFFAOYSA-N 0 0 192.214 2.136 50 0 biogenic,in-vitro AEAARN C[C@H]1C[C@H](C)CC[C@]1(C)CO 4027334 342987115 /nfs/dbraw/zinc/98/71/15/342987115.db2.gz REGYHIGUVRNVAW-KXUCPTDWSA-N 0 0 156.269 2.441 50 0 biogenic AEAARN CC[C@@H](O)c1ccc(C)cc1 4071826 342987132 /nfs/dbraw/zinc/98/71/32/342987132.db2.gz ZBDUWPZEVMGAMD-SNVBAGLBSA-N 0 0 150.221 2.438 50 0 in-vitro AEAARN Cc1ccc(N)c2c1CC(C)(C)O2 4054395 342987212 /nfs/dbraw/zinc/98/72/12/342987212.db2.gz KVJDAYCNXKJDNZ-UHFFFAOYSA-N 0 0 177.247 2.291 50 0 AEAARN CNC(=O)[C@H](C)c1ccccc1Cl 4105682 342987392 /nfs/dbraw/zinc/98/73/92/342987392.db2.gz QTPQQZQFIAUFCH-SSDOTTSWSA-N 0 0 197.665 2.190 50 0 AEAARN Cc1coc2c1C(=O)C[C@@H](C)C2 4098382 342987415 /nfs/dbraw/zinc/98/74/15/342987415.db2.gz SMUXTLISYBPIAU-ZCFIWIBFSA-N 0 0 164.204 2.353 50 0 in-vitro AEAARN CNC(=O)[C@@H](C)c1ccccc1Cl 4105676 342987477 /nfs/dbraw/zinc/98/74/77/342987477.db2.gz QTPQQZQFIAUFCH-ZETCQYMHSA-N 0 0 197.665 2.190 50 0 AEAARN C[C@H]1CC[C@]2(C)CCC(=O)C[C@H]2C1=O 4114354 342987496 /nfs/dbraw/zinc/98/74/96/342987496.db2.gz ZQBUPHBFCZDUAH-PTOFAABTSA-N 0 0 194.274 2.361 50 0 AEAARN Cc1cc(C(F)(F)F)no1 4137189 342987502 /nfs/dbraw/zinc/98/75/02/342987502.db2.gz PQKSCGVOQVRTEH-UHFFFAOYSA-N 0 0 151.087 2.002 50 0 AEAARN Cc1ccc(CNc2cnccn2)cc1 4105138 342987532 /nfs/dbraw/zinc/98/75/32/342987532.db2.gz GPCMLUGQJZJJDJ-UHFFFAOYSA-N 0 0 199.257 2.397 50 0 AEAARN CC(C)[C@]12CC(=O)[C@H](C)[C@H]1C2 4098408 342987620 /nfs/dbraw/zinc/98/76/20/342987620.db2.gz USMNOWBWPHYOEA-MRTMQBJTSA-N 0 0 152.237 2.258 50 0 endogenous,in-man AEAARN C[C@H]1C(=O)CC[N@H+](C(C)(C)C)[C@@H]1C 4127216 342987671 /nfs/dbraw/zinc/98/76/71/342987671.db2.gz IIDIYWNNDKQFOZ-RKDXNWHRSA-N 0 0 183.295 2.084 50 0 AEAARN CNC(=S)Nc1ccc(F)c(C)c1 4104951 342987712 /nfs/dbraw/zinc/98/77/12/342987712.db2.gz ZEYHKAAMPZKCLY-UHFFFAOYSA-N 0 0 198.266 2.050 50 0 AEAARN Cc1nc(Br)cs1 4198751 342987848 /nfs/dbraw/zinc/98/78/48/342987848.db2.gz LYRXILTUZBBMNS-UHFFFAOYSA-N 0 0 178.054 2.214 50 0 in-vitro AEAARN CCCCCn1cn[nH]c1=S 4200419 342987907 /nfs/dbraw/zinc/98/79/07/342987907.db2.gz JMMLVKXMPSIQGW-UHFFFAOYSA-N 0 0 171.269 2.131 50 0 in-vitro AEAARN Cc1ccc2c(c1)CCC(=O)C2 4202756 342987913 /nfs/dbraw/zinc/98/79/13/342987913.db2.gz POHSCURLLMFLQU-UHFFFAOYSA-N 0 0 160.216 2.053 50 0 AEAARN CCCNC(=O)c1ccccc1C 4151045 342988005 /nfs/dbraw/zinc/98/80/05/342988005.db2.gz GYZQPZPWICRXQY-UHFFFAOYSA-N 0 0 177.247 2.135 50 0 AEAARN C[C@H]1CCCN1C(=O)OC(C)(C)C 4203908 342988039 /nfs/dbraw/zinc/98/80/39/342988039.db2.gz PPUYUEPZGGATCN-QMMMGPOBSA-N 0 0 185.267 2.406 50 0 in-vitro AEAARN Cc1cccc2c1CCC(=O)C2 4202759 342988133 /nfs/dbraw/zinc/98/81/33/342988133.db2.gz ISBHQRSVUQBOMI-UHFFFAOYSA-N 0 0 160.216 2.053 50 0 AEAARN C[C@H](O)c1cc2ccccc2o1 4206370 342988387 /nfs/dbraw/zinc/98/83/87/342988387.db2.gz SCLFEKBHGKCUPA-ZETCQYMHSA-N 0 0 162.188 2.486 50 0 in-vitro AEAARN Cc1cc(C)c(C=O)s1 4208892 342988679 /nfs/dbraw/zinc/98/86/79/342988679.db2.gz NQWNJWZLWMCDOJ-UHFFFAOYSA-N 0 0 140.207 2.177 50 0 AEAARN C[C@H]1C[C@@H]1c1ccc(C=O)o1 4218679 342988842 /nfs/dbraw/zinc/98/88/42/342988842.db2.gz VBFPNYFEWORKHF-XPUUQOCRSA-N 0 0 150.177 2.216 50 0 in-vitro AEAARN C[C@H]1C[C@H]1c1ccc(C=O)o1 4218681 342988932 /nfs/dbraw/zinc/98/89/32/342988932.db2.gz VBFPNYFEWORKHF-POYBYMJQSA-N 0 0 150.177 2.216 50 0 in-vitro AEAARN C[C@H]1C[C@H]1c1ccco1 4218795 342988937 /nfs/dbraw/zinc/98/89/37/342988937.db2.gz FKLFCFZEGVKNCT-NKWVEPMBSA-N 0 0 122.167 2.403 50 0 in-vitro AEAARN C[C@H]1CC(=O)c2c(O)ccc(F)c21 4218512 342989081 /nfs/dbraw/zinc/98/90/81/342989081.db2.gz APMLKHHZAUIDJJ-YFKPBYRVSA-N 0 0 180.178 2.221 50 0 in-vitro AEAARN Cc1ccc(-c2cc[nH]n2)cc1 4243617 342989246 /nfs/dbraw/zinc/98/92/46/342989246.db2.gz VOMXXXBTALQTAK-UHFFFAOYSA-N 0 0 158.204 2.385 50 0 in-vitro AEAARN Cc1ccc([C@H](C)O)s1 4234605 342989247 /nfs/dbraw/zinc/98/92/47/342989247.db2.gz HEXKZGQLEUXLFN-LURJTMIESA-N 0 0 142.223 2.110 50 0 AEAARN Cc1ccc(-c2cc(N)n[nH]2)cc1C 4234666 342989271 /nfs/dbraw/zinc/98/92/71/342989271.db2.gz ADUYXLFYSLLVDA-UHFFFAOYSA-N 0 0 187.246 2.276 50 0 AEAARN CC(C)n1cnc2cnc(Cl)nc21 4243263 342989286 /nfs/dbraw/zinc/98/92/86/342989286.db2.gz RIBKWYDHQVKCIF-UHFFFAOYSA-N 0 0 196.641 2.061 50 0 in-vitro AEAARN Cc1cc(C)c(O)c(-c2cc[nH]n2)c1 4243062 342989288 /nfs/dbraw/zinc/98/92/88/342989288.db2.gz UGVJBLJONNYBHH-UHFFFAOYSA-N 0 0 188.230 2.399 50 0 AEAARN Cc1cc(Br)ncc1F 4235245 342989429 /nfs/dbraw/zinc/98/94/29/342989429.db2.gz CYXOICAPNITIOW-UHFFFAOYSA-N 0 0 190.015 2.292 50 0 in-vitro AEAARN Cc1ccc([C@@H](C)O)s1 4234604 342989467 /nfs/dbraw/zinc/98/94/67/342989467.db2.gz HEXKZGQLEUXLFN-ZCFIWIBFSA-N 0 0 142.223 2.110 50 0 AEAARN Cc1ccc(O)c(-c2cc[nH]n2)c1 4243178 342989473 /nfs/dbraw/zinc/98/94/73/342989473.db2.gz KFOTULBCYDISHU-UHFFFAOYSA-N 0 0 174.203 2.091 50 0 in-vitro AEAARN CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O 4228277 342989562 /nfs/dbraw/zinc/98/95/62/342989562.db2.gz NOOLISFMXDJSKH-UTLUCORTSA-N 0 0 156.269 2.440 50 0 endogenous,in-man AEAARN Cc1cc(C)cc(C=O)c1 4255603 342989716 /nfs/dbraw/zinc/98/97/16/342989716.db2.gz NBEFMISJJNGCIZ-UHFFFAOYSA-N 0 0 134.178 2.116 50 0 in-vitro AEAARN CCC(=O)c1cccc(F)c1 4264643 342989798 /nfs/dbraw/zinc/98/97/98/342989798.db2.gz RPMOHVRRKYJFSB-UHFFFAOYSA-N 0 0 152.168 2.418 50 0 in-vitro AEAARN Cc1cc2cc(N)ccc2n1C 4414452 342991299 /nfs/dbraw/zinc/99/12/99/342991299.db2.gz KCRFAMHLOPLVJF-UHFFFAOYSA-N 0 0 160.220 2.069 50 0 in-vitro AEAARN Cc1cc(N)ccc1-n1cccc1 4414290 342991310 /nfs/dbraw/zinc/99/13/10/342991310.db2.gz MHTIMMXRGGYGKI-UHFFFAOYSA-N 0 0 172.231 2.368 50 0 in-vitro AEAARN CCCN1CCc2cc(C=O)ccc21 4384348 342991476 /nfs/dbraw/zinc/99/14/76/342991476.db2.gz YLBBFZCHWQZXGQ-UHFFFAOYSA-N 0 0 189.258 2.272 50 0 AEAARN CCCCn1nc(C)c(C=O)c1C 4384216 342991545 /nfs/dbraw/zinc/99/15/45/342991545.db2.gz NFYDOXTUOFDYPA-UHFFFAOYSA-N 0 0 180.251 2.113 50 0 AEAARN Cc1cc(N)c2ncccc2c1 4458489 342991715 /nfs/dbraw/zinc/99/17/15/342991715.db2.gz ZAKYERLVLCYWJN-UHFFFAOYSA-N 0 0 158.204 2.125 50 0 AEAARN CC(C)N1CCc2cc(C=O)ccc21 4478362 342991980 /nfs/dbraw/zinc/99/19/80/342991980.db2.gz XDLHBFVYGIYBSH-UHFFFAOYSA-N 0 0 189.258 2.270 50 0 in-vitro AEAARN CC1=CC[C@H]([C@@H](C)CO)CC1 4528589 342992299 /nfs/dbraw/zinc/99/22/99/342992299.db2.gz ZTYHGIAOVUPAAH-UWVGGRQHSA-N 0 0 154.253 2.361 50 0 endogenous,in-man AEAARN CCCCC[C@H]1CC=CC(=O)O1 4521351 342992350 /nfs/dbraw/zinc/99/23/50/342992350.db2.gz NEDIAPMWNCQWNW-VIFPVBQESA-N 0 0 168.236 2.438 50 0 endogenous,in-man AEAARN CC1SCCCS1 4521671 342992425 /nfs/dbraw/zinc/99/24/25/342992425.db2.gz KXROTPXCYDXGSC-UHFFFAOYSA-N 0 0 134.269 2.203 50 0 AEAARN CCC(=O)N[C@@H](C)c1cccs1 4550776 342992573 /nfs/dbraw/zinc/99/25/73/342992573.db2.gz BINJBKZVZGLFNS-ZETCQYMHSA-N 0 0 183.276 2.335 50 0 AEAARN Cc1cc(O)ccc1N=O 4579004 342993024 /nfs/dbraw/zinc/99/30/24/342993024.db2.gz XGCZABZDVJOWTL-UHFFFAOYSA-N 0 0 137.138 2.099 50 0 in-vitro AEAARN CC12CC3CC1(C)CC(C2)O3 4558292 342992625 /nfs/dbraw/zinc/99/26/25/342992625.db2.gz CXHFOTNYRVCKDN-UHFFFAOYSA-N 0 0 152.237 2.354 50 0 AEAARN CC1(C)C(=O)CCc2ccccc21 4530524 342992735 /nfs/dbraw/zinc/99/27/35/342992735.db2.gz XHMBPLVWLSVQGQ-UHFFFAOYSA-N 0 0 174.243 2.480 50 0 AEAARN CC(C)c1cc(Cl)n(C)n1 4594314 342993074 /nfs/dbraw/zinc/99/30/74/342993074.db2.gz XUXTVZZVQCDOKQ-UHFFFAOYSA-N 0 0 158.632 2.197 50 0 in-vitro AEAARN C[C@]1(O)CCCc2ccccc21 4593467 342993107 /nfs/dbraw/zinc/99/31/07/342993107.db2.gz HAQPAIYNBOCMTO-NSHDSACASA-N 0 0 162.232 2.230 50 0 AEAARN CC[C@H](C)[C@H](C)[C@@H](C)O 4578971 342993137 /nfs/dbraw/zinc/99/31/37/342993137.db2.gz LBJWJHMCZHKLQU-BIIVOSGPSA-N 0 0 130.231 2.049 50 0 in-vitro AEAARN CC[C@@H](NC(C)=O)c1cccs1 4599910 342993197 /nfs/dbraw/zinc/99/31/97/342993197.db2.gz PWFOXIVIDXNUEP-MRVPVSSYSA-N 0 0 183.276 2.335 50 0 AEAARN CC[C@H](NC(C)=O)c1cccs1 4599909 342993205 /nfs/dbraw/zinc/99/32/05/342993205.db2.gz PWFOXIVIDXNUEP-QMMMGPOBSA-N 0 0 183.276 2.335 50 0 AEAARN CCC(=O)NCCC1=CCCCC1 4602070 342993229 /nfs/dbraw/zinc/99/32/29/342993229.db2.gz LCZDSYHELOLIEQ-UHFFFAOYSA-N 0 0 181.279 2.403 50 0 AEAARN CCCCOC(=O)[C@@]12CCCC[C@@H]1O2 4578661 342993246 /nfs/dbraw/zinc/99/32/46/342993246.db2.gz QRTSHBQBKCWJGF-GXSJLCMTSA-N 0 0 198.262 2.041 50 0 AEAARN CC1(C)CC(CC(=O)[O-])CC(C)(C)[NH2+]1 4602218 342993264 /nfs/dbraw/zinc/99/32/64/342993264.db2.gz FYRZDTBPIGOXCS-UHFFFAOYSA-N 0 0 199.294 2.018 50 0 AEAARN C[C@H]1COC2(CCCCC2)O1 4578511 342993284 /nfs/dbraw/zinc/99/32/84/342993284.db2.gz LKGNKCNAPNUZCM-QMMMGPOBSA-N 0 0 156.225 2.082 50 0 AEAARN CCCNC(=O)c1ccc(C)cc1 4671419 342993480 /nfs/dbraw/zinc/99/34/80/342993480.db2.gz MEKGGTFUDJLKHR-UHFFFAOYSA-N 0 0 177.247 2.135 50 0 AEAARN CCc1ccc(NC(=S)NC)cc1 4675034 342993564 /nfs/dbraw/zinc/99/35/64/342993564.db2.gz ITRXGSKBLIAVEE-UHFFFAOYSA-N 0 0 194.303 2.165 50 0 AEAARN Cc1ccc2c(c1)C(=O)C[C@@H](C)O2 4610809 342993567 /nfs/dbraw/zinc/99/35/67/342993567.db2.gz KMJGVNLHBBEOQD-MRVPVSSYSA-N 0 0 176.215 2.349 50 0 AEAARN Cc1cc(C)c2c(N)c(N)sc2n1 4623957 342993621 /nfs/dbraw/zinc/99/36/21/342993621.db2.gz OMAGYASYWDZUGB-UHFFFAOYSA-N 0 0 193.275 2.078 50 0 AEAARN CCc1c(C)[nH]c2ccccc2c1=O 4634777 342993687 /nfs/dbraw/zinc/99/36/87/342993687.db2.gz UUDYPKCYYIOUJD-UHFFFAOYSA-N 0 0 187.242 2.399 50 0 in-vitro AEAARN Cc1c[nH]c(-c2ccccc2)n1 4705523 342993875 /nfs/dbraw/zinc/99/38/75/342993875.db2.gz TYOXIFXYEIILLY-UHFFFAOYSA-N 0 0 158.204 2.385 50 0 in-vitro AEAARN Cc1[nH]nc2c1[C@H]1[C@@H](C2)C1(C)C 4693078 342993974 /nfs/dbraw/zinc/99/39/74/342993974.db2.gz BXPXTOORXLMQOD-HZGVNTEJSA-N 0 0 162.236 2.014 50 0 biogenic AEAARN Cc1[nH]nc2c1[C@@H]1[C@H](C2)C1(C)C 4693077 342993985 /nfs/dbraw/zinc/99/39/85/342993985.db2.gz BXPXTOORXLMQOD-RCOVLWMOSA-N 0 0 162.236 2.014 50 0 AEAARN Cc1n[nH]cc1-c1ccccc1 4692749 342994082 /nfs/dbraw/zinc/99/40/82/342994082.db2.gz XTXZCNATVCIKTR-UHFFFAOYSA-N 0 0 158.204 2.385 50 0 in-vitro AEAARN CC1=N/C(=C\c2ccccc2)C(=O)O1 4693600 342994206 /nfs/dbraw/zinc/99/42/06/342994206.db2.gz BWQBTJRPSDVWIR-YFHOEESVSA-N 0 0 187.198 2.003 50 0 in-vitro AEAARN CCCCc1nc(Cl)c(C=O)[nH]1 4692809 342994247 /nfs/dbraw/zinc/99/42/47/342994247.db2.gz JLVIHQCWASNXCK-UHFFFAOYSA-N 0 0 186.642 2.218 50 0 in-vitro AEAARN Cc1ccc2c(c1)[C@@H](O)CCC2 4722572 342994385 /nfs/dbraw/zinc/99/43/85/342994385.db2.gz XKNIZDAMIVSNIR-NSHDSACASA-N 0 0 162.232 2.365 50 0 in-vitro AEAARN Cc1ccc(-c2n[nH]cc2C=O)cc1 4716367 342994473 /nfs/dbraw/zinc/99/44/73/342994473.db2.gz CKEZOUSRIZFLQE-UHFFFAOYSA-N 0 0 186.214 2.198 50 0 in-vitro AEAARN Cc1ccc2c(c1)NCCC2 4710162 342994487 /nfs/dbraw/zinc/99/44/87/342994487.db2.gz SYFXGQYGECZNFQ-UHFFFAOYSA-N 0 0 147.221 2.353 50 0 in-vitro AEAARN Cc1ccc(C2=NN(N=O)CC2)cc1 4728812 342994633 /nfs/dbraw/zinc/99/46/33/342994633.db2.gz MSFIKYRSOXZBHD-UHFFFAOYSA-N 0 0 189.218 2.086 50 0 AEAARN CCCNC(=O)c1cc(C)ccc1C 4723531 342994678 /nfs/dbraw/zinc/99/46/78/342994678.db2.gz XXTBIZXYVZIISL-UHFFFAOYSA-N 0 0 191.274 2.443 50 0 AEAARN CCc1n[nH]c2c1C(=O)CC(C)(C)C2 4726021 342994718 /nfs/dbraw/zinc/99/47/18/342994718.db2.gz XANZTOAQZAOTIH-UHFFFAOYSA-N 0 0 192.262 2.127 50 0 AEAARN Cc1ccc(-n2[nH]c(C)cc2=O)cc1 4747108 342994948 /nfs/dbraw/zinc/99/49/48/342994948.db2.gz IOQOLGUXWSBWHR-UHFFFAOYSA-N 0 0 188.230 2.108 50 0 in-vitro AEAARN 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2.128 50 0 endogenous,in-man AEAARN CC[C@]1(C)C[C@H](O)[C@@](C)(CC)O1 5651326 343005805 /nfs/dbraw/zinc/00/58/05/343005805.db2.gz XHMBCZZQJZWXJM-IVZWLZJFSA-N 0 0 172.268 2.105 50 0 AEAARN Cc1cc(=S)n(-c2ccccc2)[nH]1 5612146 343005884 /nfs/dbraw/zinc/00/58/84/343005884.db2.gz DRHCBNWNYXWHNN-UHFFFAOYSA-N 0 0 190.271 2.469 50 0 AEAARN CC1(C)N[C@@H]1c1ccccc1 5608872 343005892 /nfs/dbraw/zinc/00/58/92/343005892.db2.gz MJEWPHXVKWPHMF-SECBINFHSA-N 0 0 147.221 2.110 50 0 AEAARN CC[C@H](O)CCC(C)C 5651120 343005958 /nfs/dbraw/zinc/00/59/58/343005958.db2.gz MNBIBGDICHMQFN-QMMMGPOBSA-N 0 0 130.231 2.194 50 0 in-vitro AEAARN OC/C=C/C=C/c1ccc(F)cc1 5671812 343006053 /nfs/dbraw/zinc/00/60/53/343006053.db2.gz ZOHIQKAEFVTMSL-ZPUQHVIOSA-N 0 0 178.206 2.387 50 0 AEAARN Cc1cc(O)c(C)c2c1OCCC2 5679134 343006189 /nfs/dbraw/zinc/00/61/89/343006189.db2.gz FGKYZIHPQOCEET-UHFFFAOYSA-N 0 0 178.231 2.334 50 0 AEAARN C[C@H]1C[C@H]1C(=O)N[C@H]1CCCC[C@H]1C 5662505 343006313 /nfs/dbraw/zinc/00/63/13/343006313.db2.gz 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/nfs/dbraw/zinc/00/72/52/343007252.db2.gz OVSPADLAHPZZCP-UHFFFAOYSA-N 0 0 193.637 2.434 50 0 AEAARN Cc1cc(O)cc(O)c1Cl 5724881 343007261 /nfs/dbraw/zinc/00/72/61/343007261.db2.gz VYGLBTZLOQTMBG-UHFFFAOYSA-N 0 0 158.584 2.060 50 0 AEAARN C[C@H](c1ccccc1)N(C)N=O 5751741 343007532 /nfs/dbraw/zinc/00/75/32/343007532.db2.gz BSVVIIHAZGTBGJ-MRVPVSSYSA-N 0 0 164.208 2.361 50 0 AEAARN C[S@](=O)c1ccc(Cl)cc1 5758128 343007548 /nfs/dbraw/zinc/00/75/48/343007548.db2.gz UBDUBBTYCRJUHW-SNVBAGLBSA-N 0 0 174.652 2.077 50 0 AEAARN Cc1cccc2c1OCCCC2=O 5748254 343007558 /nfs/dbraw/zinc/00/75/58/343007558.db2.gz PQBKIFOBYHBUSW-UHFFFAOYSA-N 0 0 176.215 2.350 50 0 in-vitro AEAARN Cc1ccc2c(c1)NC(=O)CCS2 5747490 343007573 /nfs/dbraw/zinc/00/75/73/343007573.db2.gz VXYANQYUGDLKPA-UHFFFAOYSA-N 0 0 193.271 2.429 50 0 AEAARN CSc1snc(Cl)c1C#N 5746820 343007629 /nfs/dbraw/zinc/00/76/29/343007629.db2.gz KHKJKNHZILWYOF-UHFFFAOYSA-N 0 0 190.680 2.390 50 0 AEAARN Cc1ccc2c(c1)OCCCC2=O 5747495 343007737 /nfs/dbraw/zinc/00/77/37/343007737.db2.gz QDASTOAATNRTDG-UHFFFAOYSA-N 0 0 176.215 2.350 50 0 in-vitro AEAARN CC(C)c1nccnc1Cl 5761535 343007876 /nfs/dbraw/zinc/00/78/76/343007876.db2.gz BMSLPKADYHPKFF-UHFFFAOYSA-N 0 0 156.616 2.253 50 0 in-vitro AEAARN CC1(C)CCC(=O)CC1 5762178 343007990 /nfs/dbraw/zinc/00/79/90/343007990.db2.gz PXQMSTLNSHMSJB-UHFFFAOYSA-N 0 0 126.199 2.156 50 0 in-vitro AEAARN Cc1ccc2c(c1O)CCC2 5782166 343008151 /nfs/dbraw/zinc/00/81/51/343008151.db2.gz UGAKSUDKRHFNQW-UHFFFAOYSA-N 0 0 148.205 2.189 50 0 AEAARN Cc1cccc(C)c1[C@H](C)O 5782683 343008290 /nfs/dbraw/zinc/00/82/90/343008290.db2.gz BFLGMBBJIHKTAY-VIFPVBQESA-N 0 0 150.221 2.357 50 0 in-vitro AEAARN CCC(=O)C(C)(C)CC 5768030 343008417 /nfs/dbraw/zinc/00/84/17/343008417.db2.gz YEDJXYBDQSVPFJ-UHFFFAOYSA-N 0 0 128.215 2.402 50 0 AEAARN Cc1ccc(-c2cc(=O)[nH][nH]2)cc1 5818336 343008546 /nfs/dbraw/zinc/00/85/46/343008546.db2.gz IGWVDTQBIYXJIU-UHFFFAOYSA-N 0 0 174.203 2.091 50 0 AEAARN CCCCC(=O)[C@@H](O)CCCC 5821663 343008813 /nfs/dbraw/zinc/00/88/13/343008813.db2.gz ORLDHCIQVZTBQQ-VIFPVBQESA-N 0 0 172.268 2.297 50 0 AEAARN CCCC[C@H](CC)C(=O)OC 5822035 343008872 /nfs/dbraw/zinc/00/88/72/343008872.db2.gz KICUISADAVMYCJ-QMMMGPOBSA-N 0 0 158.241 2.376 50 0 AEAARN CCCCNc1ccc(Cl)nn1 5821348 343008889 /nfs/dbraw/zinc/00/88/89/343008889.db2.gz SVWAXJOTHJMEPR-UHFFFAOYSA-N 0 0 185.658 2.342 50 0 in-vitro AEAARN CCC(CC)C(=O)N(CC)CC 5917326 343009671 /nfs/dbraw/zinc/00/96/71/343009671.db2.gz KLVRKNJSKXACLQ-UHFFFAOYSA-N 0 0 171.284 2.291 50 0 AEAARN Cc1cc(N)ccc1N1CCCC1 5931894 343009868 /nfs/dbraw/zinc/00/98/68/343009868.db2.gz HXGBHCCAZHQXQV-UHFFFAOYSA-N 0 0 176.263 2.177 50 0 in-vitro AEAARN CCCNC(=O)Nc1ccccc1F 5951927 343010215 /nfs/dbraw/zinc/01/02/15/343010215.db2.gz QAOMJLUWILDFRC-UHFFFAOYSA-N 0 0 196.225 2.357 50 0 AEAARN CC[C@H]1CCCCN1C(=O)C1CC1 5954096 343010353 /nfs/dbraw/zinc/01/03/53/343010353.db2.gz LNDWJWKMCZQHGC-JTQLQIEISA-N 0 0 181.279 2.188 50 0 AEAARN CCCNC(=O)NC1CCCCCC1 5951885 343010446 /nfs/dbraw/zinc/01/04/46/343010446.db2.gz LZZQCJRTJMXVLA-UHFFFAOYSA-N 0 0 198.310 2.418 50 0 AEAARN CCCNC(=O)Nc1ccc(F)cc1 5951915 343010449 /nfs/dbraw/zinc/01/04/49/343010449.db2.gz GNFKPGAXSAUKOK-UHFFFAOYSA-N 0 0 196.225 2.357 50 0 AEAARN CCc1cccc(C=O)c1 5956503 343010469 /nfs/dbraw/zinc/01/04/69/343010469.db2.gz LLYXUFQXCNIGDG-UHFFFAOYSA-N 0 0 134.178 2.062 50 0 in-vitro AEAARN CC[C@@H]1CCCCN1C(=O)C1CC1 5953955 343010530 /nfs/dbraw/zinc/01/05/30/343010530.db2.gz LNDWJWKMCZQHGC-SNVBAGLBSA-N 0 0 181.279 2.188 50 0 AEAARN CCCC(=O)c1cccnc1 5972858 343010825 /nfs/dbraw/zinc/01/08/25/343010825.db2.gz JORUAYHMUWRFNM-UHFFFAOYSA-N 0 0 149.193 2.064 50 0 in-vitro AEAARN CN(Cc1cccc(Cl)c1)N=O 5965751 343010846 /nfs/dbraw/zinc/01/08/46/343010846.db2.gz YALMLCXXHQHFJI-UHFFFAOYSA-N 0 0 184.626 2.453 50 0 AEAARN Cc1cn2c(C)csc2n1 6025412 343011129 /nfs/dbraw/zinc/01/11/29/343011129.db2.gz UGNKCPGTFXKLRQ-UHFFFAOYSA-N 0 0 152.222 2.013 50 0 AEAARN C[C@H]1CCCC(=O)[C@H]1C 6037484 343011493 /nfs/dbraw/zinc/01/14/93/343011493.db2.gz OZCVOEUWYVVVME-BQBZGAKWSA-N 0 0 126.199 2.012 50 0 in-vitro AEAARN C[C@H]1CCC(=O)[C@@H](C)C1 6037433 343011542 /nfs/dbraw/zinc/01/15/42/343011542.db2.gz SWILKIQCGDTBQV-BQBZGAKWSA-N 0 0 126.199 2.012 50 0 in-vitro AEAARN C[C@](O)(c1ccccc1)C(F)(F)F 6067233 343011764 /nfs/dbraw/zinc/01/17/64/343011764.db2.gz HYUUEULUXBVXSG-QMMMGPOBSA-N 0 0 190.164 2.456 50 0 in-vitro AEAARN CCOC(=O)/C=C/C1CCCC1 6046709 343011928 /nfs/dbraw/zinc/01/19/28/343011928.db2.gz VIBBHFMKHPIDMC-BQYQJAHWSA-N 0 0 168.236 2.296 50 0 AEAARN CCCC(=O)NCc1cccs1 6039190 343011936 /nfs/dbraw/zinc/01/19/36/343011936.db2.gz GQINGVFITOTQOL-UHFFFAOYSA-N 0 0 183.276 2.164 50 0 AEAARN Cc1cc(C)cc(N=S=O)c1 6069918 343012233 /nfs/dbraw/zinc/01/22/33/343012233.db2.gz ONXBUQKKSHZONJ-UHFFFAOYSA-N 0 0 167.233 2.332 50 0 AEAARN Cc1cc(O)c2c(C)cc(=O)oc2c1 6069565 343012373 /nfs/dbraw/zinc/01/23/73/343012373.db2.gz JJHLYYXMYNBADE-UHFFFAOYSA-N 0 0 190.198 2.115 50 0 biogenic AEAARN Cc1ccc(CCCCO)cc1 6070848 343012385 /nfs/dbraw/zinc/01/23/85/343012385.db2.gz MUQMCEBEBSCGLB-UHFFFAOYSA-N 0 0 164.248 2.310 50 0 in-vitro AEAARN Cc1ccc([C@H](C)CO)cc1 6071095 343012392 /nfs/dbraw/zinc/01/23/92/343012392.db2.gz CLFDIFDNDWRHJF-SECBINFHSA-N 0 0 150.221 2.091 50 0 endogenous,in-man AEAARN Cc1cccc(C)c1NO 6071714 343012771 /nfs/dbraw/zinc/01/27/71/343012771.db2.gz YFVSZHCWKQTSGT-UHFFFAOYSA-N 0 0 137.182 2.105 50 0 AEAARN CC[C@H](C)NC(=O)C1CCCCC1 6120853 343012555 /nfs/dbraw/zinc/01/25/55/343012555.db2.gz YWLBYFUOLHHWTR-VIFPVBQESA-N 0 0 183.295 2.481 50 0 AEAARN CC[C@H](C)NC(=O)C1CCCC1 6120848 343012606 /nfs/dbraw/zinc/01/26/06/343012606.db2.gz RIVWRDQBJKCUIK-QMMMGPOBSA-N 0 0 169.268 2.091 50 0 AEAARN Cc1ccnc2c1CCCC2 6071999 343012782 /nfs/dbraw/zinc/01/27/82/343012782.db2.gz LGYCOYCCCKHXGC-UHFFFAOYSA-N 0 0 147.221 2.269 50 0 endogenous,in-man AEAARN Cc1nc2cc(Cl)ccc2c(=O)o1 6072157 343012794 /nfs/dbraw/zinc/01/27/94/343012794.db2.gz KLQIQAQXHDSJFH-UHFFFAOYSA-N 0 0 195.605 2.150 50 0 AEAARN Cc1cccc(C)c1OC[C@@H](C)NO 6071741 343012834 /nfs/dbraw/zinc/01/28/34/343012834.db2.gz ABMUWCMGKRQAIK-SNVBAGLBSA-N 0 0 195.262 2.050 50 0 in-vitro AEAARN CC[C@H](C)NC(=O)c1ccoc1C 6121010 343012839 /nfs/dbraw/zinc/01/28/39/343012839.db2.gz AVVFGZWOUUYPNU-ZETCQYMHSA-N 0 0 181.235 2.116 50 0 AEAARN Cc1cc2ccccn2c1 6189425 343012936 /nfs/dbraw/zinc/01/29/36/343012936.db2.gz HRUAZBSVPMQJJL-UHFFFAOYSA-N 0 0 131.178 2.248 50 0 in-vitro AEAARN Cc1cnc(NC(=O)C(C)C)s1 6218790 343013198 /nfs/dbraw/zinc/01/31/98/343013198.db2.gz SNYWNKRAPHMEFC-UHFFFAOYSA-N 0 0 184.264 2.046 50 0 AEAARN Cc1ccc(CNC(=O)C2CC2)cc1 6274913 343013495 /nfs/dbraw/zinc/01/34/95/343013495.db2.gz KXRUMRDZJLCMJD-UHFFFAOYSA-N 0 0 189.258 2.021 50 0 AEAARN Cc1ccc(C(=O)N2CCCCC2)o1 6278915 343013491 /nfs/dbraw/zinc/01/34/91/343013491.db2.gz YLVQGJORCLSPEQ-UHFFFAOYSA-N 0 0 193.246 2.214 50 0 AEAARN Cc1nc(NC(=O)C(C)C)sc1C 6254979 343013661 /nfs/dbraw/zinc/01/36/61/343013661.db2.gz MPKKPYZVIKCVDW-UHFFFAOYSA-N 0 0 198.291 2.354 50 0 AEAARN Cc1ccc(C(=O)NC2CC2)cc1C 6278072 343013694 /nfs/dbraw/zinc/01/36/94/343013694.db2.gz RPOHGQMLGKJCKQ-UHFFFAOYSA-N 0 0 189.258 2.196 50 0 AEAARN Cc1cnc2c(O)cccc2c1 6266418 343013720 /nfs/dbraw/zinc/01/37/20/343013720.db2.gz LHPOFWYKNOUJJN-UHFFFAOYSA-N 0 0 159.188 2.249 50 0 AEAARN CCCNC(=O)Cc1ccc(C)cc1 6310994 343013750 /nfs/dbraw/zinc/01/37/50/343013750.db2.gz CRVUAOBAOZVNOL-UHFFFAOYSA-N 0 0 191.274 2.064 50 0 AEAARN Cc1c(N)n[nH]c1-c1cccs1 6300065 343013776 /nfs/dbraw/zinc/01/37/76/343013776.db2.gz QNJRKFJFJHKCLE-UHFFFAOYSA-N 0 0 179.248 2.029 50 0 in-vitro AEAARN CCCNC(=O)C1CCCCC1 6274137 343013867 /nfs/dbraw/zinc/01/38/67/343013867.db2.gz PAWUGNWSPGQABR-UHFFFAOYSA-N 0 0 169.268 2.093 50 0 AEAARN Cc1cc(C)c(NC(N)=S)cc1C 6484349 343014696 /nfs/dbraw/zinc/01/46/96/343014696.db2.gz QVCQPIJMAAOGKX-UHFFFAOYSA-N 0 0 194.303 2.267 50 0 in-vitro AEAARN Cc1ccc2nc3[nH]nc(N)c3cc2c1 6493807 343015025 /nfs/dbraw/zinc/01/50/25/343015025.db2.gz RKOSJFGLKQAHTK-UHFFFAOYSA-N 0 0 198.229 2.002 50 0 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QDLZBJGHQYCOQO-UHFFFAOYSA-N 0 0 174.247 2.377 50 0 AEAARN CCc1ccnc(Br)c1 6711616 343015936 /nfs/dbraw/zinc/01/59/36/343015936.db2.gz JMDIWBIWPAAWHP-UHFFFAOYSA-N 0 0 186.052 2.407 50 0 in-vitro AEAARN c1ccc(Nc2cnccn2)cc1 6665762 343016014 /nfs/dbraw/zinc/01/60/14/343016014.db2.gz LDKTYXJWBONNCC-UHFFFAOYSA-N 0 0 171.203 2.220 50 0 AEAARN Cc1nc(=S)[nH]c(C)c1C 6681339 343016098 /nfs/dbraw/zinc/01/60/98/343016098.db2.gz WBHYXTQPYHIWBO-UHFFFAOYSA-N 0 0 154.238 2.064 50 0 AEAARN Cc1cc(C)c2n[nH]cc2c1 6749981 343016399 /nfs/dbraw/zinc/01/63/99/343016399.db2.gz VHRWRRDBAJITLR-UHFFFAOYSA-N 0 0 146.193 2.180 50 0 in-vitro AEAARN CC[C@@H]1Oc2ccc(C)cc2NC1=O 6921130 343016909 /nfs/dbraw/zinc/01/69/09/343016909.db2.gz YEOZOIXXPBOFQV-VIFPVBQESA-N 0 0 191.230 2.105 50 0 AEAARN Cc1cccc(CNC(=O)C2CC2)c1 6815780 343016959 /nfs/dbraw/zinc/01/69/59/343016959.db2.gz MVIAEKDTBJUQOE-UHFFFAOYSA-N 0 0 189.258 2.021 50 0 AEAARN CC[C@H](O)c1nc2ccccc2[nH]1 8025681 343017596 /nfs/dbraw/zinc/01/75/96/343017596.db2.gz 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343018988 /nfs/dbraw/zinc/01/89/88/343018988.db2.gz LANBPXHLIUYXOT-UHFFFAOYSA-N 0 0 158.204 2.385 50 0 AEAARN CC(Cl)(Cl)Cl 8585883 343019035 /nfs/dbraw/zinc/01/90/35/343019035.db2.gz UOCLXMDMGBRAIB-UHFFFAOYSA-N 0 0 133.405 2.377 50 0 biogenic,in-man AEAARN Cc1[nH]c2ccccc2c(=O)c1C 8615543 343019063 /nfs/dbraw/zinc/01/90/63/343019063.db2.gz ZCHAUSWCWZYCNG-UHFFFAOYSA-N 0 0 173.215 2.145 50 0 in-vitro AEAARN Cc1nc(Cl)cc(N2CCCC2)n1 8698464 343019395 /nfs/dbraw/zinc/01/93/95/343019395.db2.gz YIYFWZJPDQLOJK-UHFFFAOYSA-N 0 0 197.669 2.039 50 0 in-vitro AEAARN Cc1cc(C)nc(Cl)c1 8698237 343019437 /nfs/dbraw/zinc/01/94/37/343019437.db2.gz COVGXNSRDOYAJD-UHFFFAOYSA-N 0 0 141.601 2.352 50 0 in-vitro AEAARN CC(F)(F)OCC(F)(F)F 8698362 343019493 /nfs/dbraw/zinc/01/94/93/343019493.db2.gz LUGFHDZVRRASHY-UHFFFAOYSA-N 0 0 164.073 2.178 50 0 in-vitro AEAARN Cc1cc(C)c2[nH]c(=O)cc(C)c2c1 8649197 343019495 /nfs/dbraw/zinc/01/94/95/343019495.db2.gz UHXASMSNKAVYHU-UHFFFAOYSA-N 0 0 187.242 2.453 50 0 biogenic,in-vitro AEAARN Cc1cc(-c2ccccc2)cc(=O)[nH]1 8649844 343019511 /nfs/dbraw/zinc/01/95/11/343019511.db2.gz WHNNNJUVFOSIHL-UHFFFAOYSA-N 0 0 185.226 2.350 50 0 AEAARN CCc1cc(Cl)nc(C)n1 8698460 343019522 /nfs/dbraw/zinc/01/95/22/343019522.db2.gz JQRFVVPNKXQKBM-UHFFFAOYSA-N 0 0 156.616 2.001 50 0 in-vitro AEAARN Cc1cnc(Cl)c(F)c1 8698182 343019530 /nfs/dbraw/zinc/01/95/30/343019530.db2.gz XZJURWKNRAGMCG-UHFFFAOYSA-N 0 0 145.564 2.183 50 0 in-vitro AEAARN C[C@H](O)c1cc(F)cc(F)c1 8698281 343019537 /nfs/dbraw/zinc/01/95/37/343019537.db2.gz UEGDJZYKJPZJAA-YFKPBYRVSA-N 0 0 158.147 2.018 50 0 in-vitro AEAARN Cc1cc(=O)[nH]c2cc(Cl)ccc12 8667247 343019602 /nfs/dbraw/zinc/01/96/02/343019602.db2.gz AMAMIEIWDWLEKT-UHFFFAOYSA-N 0 0 193.633 2.490 50 0 AEAARN CN(C)c1ccc(NC(N)=S)cc1 8683006 343019667 /nfs/dbraw/zinc/01/96/67/343019667.db2.gz IETJMRDFWVXWMR-UHFFFAOYSA-N 0 0 195.291 2.029 50 0 in-vitro AEAARN CC1(c2ccncc2)CC1 8701076 343019811 /nfs/dbraw/zinc/01/98/11/343019811.db2.gz XKPARFIHWNWMRO-UHFFFAOYSA-N 0 0 133.194 2.133 50 0 AEAARN CCc1[nH]nc(N)c1-c1cccs1 8701431 343019819 /nfs/dbraw/zinc/01/98/19/343019819.db2.gz RTWOAIQGFKQEFY-UHFFFAOYSA-N 0 0 193.275 2.283 50 0 in-vitro AEAARN CC1(c2ccncc2)CCOCC1 8701070 343019828 /nfs/dbraw/zinc/01/98/28/343019828.db2.gz OFSMTNYFYSPXMY-UHFFFAOYSA-N 0 0 177.247 2.150 50 0 AEAARN Cc1cc(C)c2c(=O)cc(C)[nH]c2c1 8700566 343019853 /nfs/dbraw/zinc/01/98/53/343019853.db2.gz RLAFUJHEIQCSIU-UHFFFAOYSA-N 0 0 187.242 2.453 50 0 in-vitro AEAARN Cc1cc(-n2cccc2)ccc1N 8701551 343019858 /nfs/dbraw/zinc/01/98/58/343019858.db2.gz XBLCGLIZCBVLBC-UHFFFAOYSA-N 0 0 172.231 2.368 50 0 AEAARN CC(C)[C@H](NO)c1ccccc1 8700251 343019862 /nfs/dbraw/zinc/01/98/62/343019862.db2.gz HCZDPFGDLXZFHE-JTQLQIEISA-N 0 0 165.236 2.363 50 0 AEAARN C[C@H]1C[C@H]1c1ccncc1 8701090 343019871 /nfs/dbraw/zinc/01/98/71/343019871.db2.gz PNZKSTJEQXQXGJ-IONNQARKSA-N 0 0 133.194 2.205 50 0 AEAARN CCc1ccc2[nH]ccc(=O)c2c1 8700778 343019897 /nfs/dbraw/zinc/01/98/97/343019897.db2.gz BXKNYSZMAPLOOY-UHFFFAOYSA-N 0 0 173.215 2.091 50 0 in-vitro AEAARN C[C@H](O)c1cc(-c2ccccc2)no1 8700490 343019903 /nfs/dbraw/zinc/01/99/03/343019903.db2.gz WMLGQIBFOJODNM-QMMMGPOBSA-N 0 0 189.214 2.395 50 0 in-vitro AEAARN Cc1ccnc(NCc2cccnc2)c1 8701009 343019911 /nfs/dbraw/zinc/01/99/11/343019911.db2.gz HSSNXQNQTXKAPY-UHFFFAOYSA-N 0 0 199.257 2.397 50 0 AEAARN Cc1cccc2c1CCCN2 8699727 343019918 /nfs/dbraw/zinc/01/99/18/343019918.db2.gz YQQLVNSNKMHJCI-UHFFFAOYSA-N 0 0 147.221 2.353 50 0 in-vitro AEAARN CCc1c[nH]cc1CC 8700554 343019921 /nfs/dbraw/zinc/01/99/21/343019921.db2.gz XMYRJQYUMXCUNX-UHFFFAOYSA-N 0 0 123.199 2.140 50 0 in-vitro AEAARN Cc1cc(C2CCOCC2)ccn1 8701041 343020025 /nfs/dbraw/zinc/02/00/25/343020025.db2.gz RJVIQJANSNUBPG-UHFFFAOYSA-N 0 0 177.247 2.284 50 0 AEAARN CC(C)[C@@H](NO)c1ccccc1 8700252 343020054 /nfs/dbraw/zinc/02/00/54/343020054.db2.gz HCZDPFGDLXZFHE-SNVBAGLBSA-N 0 0 165.236 2.363 50 0 AEAARN CC(C)n1ncc2cc(N)ccc21 8699377 343020061 /nfs/dbraw/zinc/02/00/61/343020061.db2.gz GZEUSNZVGUYGGV-UHFFFAOYSA-N 0 0 175.235 2.199 50 0 AEAARN Cc1cnccc1C1CC1 8701034 343020073 /nfs/dbraw/zinc/02/00/73/343020073.db2.gz WUFKGNCUFGIEGT-UHFFFAOYSA-N 0 0 133.194 2.267 50 0 AEAARN C[C@H]1C[C@@H]1c1ccncc1 8701088 343020089 /nfs/dbraw/zinc/02/00/89/343020089.db2.gz PNZKSTJEQXQXGJ-CBAPKCEASA-N 0 0 133.194 2.205 50 0 AEAARN Cc1cc(C(F)(F)Cl)n[nH]1 8700987 343020115 /nfs/dbraw/zinc/02/01/15/343020115.db2.gz JYDBRBWYIQJDSJ-UHFFFAOYSA-N 0 0 166.558 2.006 50 0 AEAARN Cc1c(C=O)n(C)c2ccccc12 8703300 343020198 /nfs/dbraw/zinc/02/01/98/343020198.db2.gz PPFIDVGTLSYRKC-UHFFFAOYSA-N 0 0 173.215 2.299 50 0 in-vitro AEAARN CC[C@H](C)C(=O)Nc1ccccc1N 8703392 343020281 /nfs/dbraw/zinc/02/02/81/343020281.db2.gz RVOMNSYDHZDQHM-QMMMGPOBSA-N 0 0 192.262 2.253 50 0 in-vitro AEAARN CCCC(=O)Nc1cc(N)ccc1C 8703448 343020318 /nfs/dbraw/zinc/02/03/18/343020318.db2.gz ZJTNDVGGKGSTIB-UHFFFAOYSA-N 0 0 192.262 2.316 50 0 AEAARN Cc1ccc(N)cc1NC(=O)C(C)C 8703449 343020337 /nfs/dbraw/zinc/02/03/37/343020337.db2.gz JMLBCIAIEZFZCF-UHFFFAOYSA-N 0 0 192.262 2.172 50 0 in-vitro AEAARN Cc1ccsc1-c1nnc(N)s1 8726833 343020374 /nfs/dbraw/zinc/02/03/74/343020374.db2.gz XJIWZELKTDPRIU-UHFFFAOYSA-N 0 0 197.288 2.157 50 0 in-vitro AEAARN Cc1ccc(NC(=O)C(C)C)c(N)c1 8703500 343020380 /nfs/dbraw/zinc/02/03/80/343020380.db2.gz JWVLDJDEIYDEDG-UHFFFAOYSA-N 0 0 192.262 2.172 50 0 in-vitro AEAARN CC[C@H](C)Oc1ccccc1N 8702402 343020384 /nfs/dbraw/zinc/02/03/84/343020384.db2.gz RDWZXAYXEUNBBW-QMMMGPOBSA-N 0 0 165.236 2.446 50 0 in-vitro AEAARN Cc1c(N)cccc1NC(=O)C(C)C 8703431 343020410 /nfs/dbraw/zinc/02/04/10/343020410.db2.gz FOFFQMNYKGGBIT-UHFFFAOYSA-N 0 0 192.262 2.172 50 0 in-vitro AEAARN CCCC(=O)Nc1ccc(C)c(N)c1 8703516 343020414 /nfs/dbraw/zinc/02/04/14/343020414.db2.gz AKSKCPZUDHYRBF-UHFFFAOYSA-N 0 0 192.262 2.316 50 0 in-vitro AEAARN CCCCC(=O)Nc1ccccc1N 8703388 343020436 /nfs/dbraw/zinc/02/04/36/343020436.db2.gz OJPUMSJVKOFUNJ-UHFFFAOYSA-N 0 0 192.262 2.398 50 0 AEAARN Cc1nc(N)sc1-c1ccccn1 8711020 343020451 /nfs/dbraw/zinc/02/04/51/343020451.db2.gz PQIKKMHGTBYZLC-UHFFFAOYSA-N 0 0 191.259 2.096 50 0 in-vitro AEAARN CCCC(=O)Nc1ccc(C)cc1N 8703499 343020466 /nfs/dbraw/zinc/02/04/66/343020466.db2.gz WESRJUHTYQWWOB-UHFFFAOYSA-N 0 0 192.262 2.316 50 0 in-vitro AEAARN Cc1cc(=O)c2cccc(Cl)c2[nH]1 8713918 343020469 /nfs/dbraw/zinc/02/04/69/343020469.db2.gz FDKAQNKHXVJOJY-UHFFFAOYSA-N 0 0 193.633 2.490 50 0 in-vitro AEAARN Cc1cc(O)ccc1-n1cccc1 8702357 343020482 /nfs/dbraw/zinc/02/04/82/343020482.db2.gz ANIQGOBXYWPCFE-UHFFFAOYSA-N 0 0 173.215 2.491 50 0 in-vitro AEAARN Cc1cc(=O)c2ccc(C)c(C)c2[nH]1 8714056 343020487 /nfs/dbraw/zinc/02/04/87/343020487.db2.gz UXTKZNADIFVKBK-UHFFFAOYSA-N 0 0 187.242 2.453 50 0 in-vitro AEAARN CCCC(=O)Nc1ccccc1N 8703386 343020508 /nfs/dbraw/zinc/02/05/08/343020508.db2.gz IMCVXQWSFSVSSY-UHFFFAOYSA-N 0 0 178.235 2.007 50 0 AEAARN CCC(=O)Oc1ccc(F)cc1F 8729718 343020562 /nfs/dbraw/zinc/02/05/62/343020562.db2.gz XDQYVCHPHFEEKY-UHFFFAOYSA-N 0 0 186.157 2.280 50 0 AEAARN Cc1n[nH]cc1-c1cccs1 8729820 343020579 /nfs/dbraw/zinc/02/05/79/343020579.db2.gz VMKBIVWGYKYTRT-UHFFFAOYSA-N 0 0 164.233 2.447 50 0 in-vitro AEAARN Cc1cccc(-c2ncc(C=O)cn2)c1 8730980 343020702 /nfs/dbraw/zinc/02/07/02/343020702.db2.gz CMYMYMDKEWWXKA-UHFFFAOYSA-N 0 0 198.225 2.265 50 0 in-vitro AEAARN CCc1nc(C)cc(Cl)n1 8731059 343020799 /nfs/dbraw/zinc/02/07/99/343020799.db2.gz UXHUHCFLWOQURB-UHFFFAOYSA-N 0 0 156.616 2.001 50 0 in-vitro AEAARN CCCCSc1ncc(C=O)cn1 8730883 343020867 /nfs/dbraw/zinc/02/08/67/343020867.db2.gz YCJOTWCAJTZPNS-UHFFFAOYSA-N 0 0 196.275 2.181 50 0 in-vitro AEAARN Cc1[nH]nc(C(F)(F)F)c1Cl 8996181 343021078 /nfs/dbraw/zinc/02/10/78/343021078.db2.gz KNTOBPVSOYISFT-UHFFFAOYSA-N 0 0 184.548 2.390 50 0 in-vitro AEAARN Cc1ccc([C@@H](O)C(F)(F)F)o1 8855823 343021122 /nfs/dbraw/zinc/02/11/22/343021122.db2.gz LSWBOGKYWKNEBE-ZCFIWIBFSA-N 0 0 180.125 2.184 50 0 in-vitro AEAARN Cc1cc(=S)n2ccccc2n1 8804388 343021123 /nfs/dbraw/zinc/02/11/23/343021123.db2.gz PBIXQNASWPKTLU-UHFFFAOYSA-N 0 0 176.244 2.372 50 0 AEAARN CCCCSc1n[nH]c(C)n1 9028128 343021134 /nfs/dbraw/zinc/02/11/34/343021134.db2.gz DQNQLKBIJRWEAL-UHFFFAOYSA-N 0 0 171.269 2.005 50 0 AEAARN Cc1cc(=S)n2ccsc2n1 8804386 343021297 /nfs/dbraw/zinc/02/12/97/343021297.db2.gz OZJPPKSNBSVYLF-UHFFFAOYSA-N 0 0 182.273 2.434 50 0 AEAARN CCC(=O)Nc1noc2ccccc12 9667575 343021619 /nfs/dbraw/zinc/02/16/19/343021619.db2.gz NTIZVTVOSJJSDB-UHFFFAOYSA-N 0 0 190.202 2.176 50 0 AEAARN Cc1cc(=O)c2cccc(C)c2[nH]1 9439022 343021724 /nfs/dbraw/zinc/02/17/24/343021724.db2.gz QUHJYDMHDWSZIP-UHFFFAOYSA-N 0 0 173.215 2.145 50 0 biogenic,in-vitro AEAARN CCc1cccc2c(=O)cc(C)[nH]c12 9833120 343021736 /nfs/dbraw/zinc/02/17/36/343021736.db2.gz VOOFHJQJGZCKJM-UHFFFAOYSA-N 0 0 187.242 2.399 50 0 in-vitro AEAARN C[C@H]1CC(=O)c2ccc(O)cc21 10434596 343022131 /nfs/dbraw/zinc/02/21/31/343022131.db2.gz QUPRDUJXKPSIBY-LURJTMIESA-N 0 0 162.188 2.082 50 0 AEAARN CC1(C)Cc2cc(C=O)ccc2O1 10299122 343022234 /nfs/dbraw/zinc/02/22/34/343022234.db2.gz IUTPTZWADKNRNW-UHFFFAOYSA-N 0 0 176.215 2.213 50 0 in-vitro AEAARN Cc1ccc2sc(N)nc2c1 11535750 343022556 /nfs/dbraw/zinc/02/25/56/343022556.db2.gz MELAGXOBBSTJPI-UHFFFAOYSA-N 0 0 164.233 2.187 50 0 AEAARN Cc1ccc2cccc(N)c2n1 11535697 343022585 /nfs/dbraw/zinc/02/25/85/343022585.db2.gz JHIAOWGCGNMQKA-UHFFFAOYSA-N 0 0 158.204 2.125 50 0 in-vitro AEAARN Cc1ccc(-c2cnc(CN)o2)cc1 11586984 343022911 /nfs/dbraw/zinc/02/29/11/343022911.db2.gz KHNHSJOUAATFPQ-UHFFFAOYSA-N 0 0 188.230 2.109 50 0 in-vitro AEAARN CCCCNC(=O)C1CCCCC1 11639162 343023950 /nfs/dbraw/zinc/02/39/50/343023950.db2.gz WHJBSNFKYDXSDN-UHFFFAOYSA-N 0 0 183.295 2.483 50 0 AEAARN CCC(=O)N(C)Cc1ccccc1 11638245 343024118 /nfs/dbraw/zinc/02/41/18/343024118.db2.gz CKORWAOHDWGJAA-UHFFFAOYSA-N 0 0 177.247 2.055 50 0 AEAARN Cc1ccc[nH]c1=S 15781520 343042516 /nfs/dbraw/zinc/04/25/16/343042516.db2.gz OXDOMAKPLZVHCE-UHFFFAOYSA-N 0 0 125.196 2.053 50 0 in-vitro AEAARN CC(C)n1ncc2ccc(N)cc21 11757217 343024552 /nfs/dbraw/zinc/02/45/52/343024552.db2.gz VIIFGRCMHZRVSF-UHFFFAOYSA-N 0 0 175.235 2.199 50 0 AEAARN Cc1cc(N2CCCCCC2)ncn1 11902799 343026748 /nfs/dbraw/zinc/02/67/48/343026748.db2.gz JCQNRSJJJIDBPG-UHFFFAOYSA-N 0 0 191.278 2.165 50 0 in-vitro AEAARN CCC(=O)c1cc(Cl)ccn1 11919394 343026811 /nfs/dbraw/zinc/02/68/11/343026811.db2.gz BYWBPEJZCDHZJO-UHFFFAOYSA-N 0 0 169.611 2.328 50 0 in-vitro AEAARN Cc1ccc(-c2nsc(N)n2)cc1 12336605 343028111 /nfs/dbraw/zinc/02/81/11/343028111.db2.gz UBWGQGWNNMMYIW-UHFFFAOYSA-N 0 0 191.259 2.096 50 0 AEAARN CCCCOc1cccc(N)c1 12137831 343028445 /nfs/dbraw/zinc/02/84/45/343028445.db2.gz ZIZHOYOBASUITD-UHFFFAOYSA-N 0 0 165.236 2.448 50 0 in-vitro AEAARN Cc1ccc2ncccc2c1N 12336356 343028480 /nfs/dbraw/zinc/02/84/80/343028480.db2.gz KQIDQFHIEFDWPM-UHFFFAOYSA-N 0 0 158.204 2.125 50 0 in-vitro AEAARN CCCC/C=C\CCO 12358877 343028710 /nfs/dbraw/zinc/02/87/10/343028710.db2.gz YDXQPTHHAPCTPP-WAYWQWQTSA-N 0 0 128.215 2.115 50 0 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/nfs/dbraw/zinc/03/25/85/343032585.db2.gz OJFQNFVCICBYQC-UHFFFAOYSA-N 0 0 154.596 2.461 50 0 in-vitro AEAARN CCC(=O)NC1CCC(C)CC1 12886614 343032608 /nfs/dbraw/zinc/03/26/08/343032608.db2.gz WHXKVCAIKPLDMY-UHFFFAOYSA-N 0 0 169.268 2.091 50 0 AEAARN CC(C)NC(=O)CC1CCCC1 12886600 343032620 /nfs/dbraw/zinc/03/26/20/343032620.db2.gz UIWNJVIFWBPVNQ-UHFFFAOYSA-N 0 0 169.268 2.091 50 0 AEAARN CCC(=O)N[C@H]1CCCC[C@@H]1C 12874415 343032644 /nfs/dbraw/zinc/03/26/44/343032644.db2.gz XXVYEDZSAAYAMV-IUCAKERBSA-N 0 0 169.268 2.091 50 0 AEAARN C[C@H]1C[C@H]1C(=O)Nc1ccccc1 12975036 343032925 /nfs/dbraw/zinc/03/29/25/343032925.db2.gz BCXSTAHNWKWQEX-WCBMZHEXSA-N 0 0 175.231 2.281 50 0 AEAARN C[C@H]1C[C@H]1C(=O)Nc1cccc(F)c1 12983857 343032961 /nfs/dbraw/zinc/03/29/61/343032961.db2.gz IOSJNRJEZRBEIP-OIBJUYFYSA-N 0 0 193.221 2.420 50 0 AEAARN C[C@H]1C[C@@H]1C(=O)Nc1ccccc1 12975033 343032987 /nfs/dbraw/zinc/03/29/87/343032987.db2.gz BCXSTAHNWKWQEX-WPRPVWTQSA-N 0 0 175.231 2.281 50 0 AEAARN C[C@H]1C[C@@H]1C(=O)NC1CCCCC1 12986021 343033002 /nfs/dbraw/zinc/03/30/02/343033002.db2.gz XQAWJZJWBWYTTG-WPRPVWTQSA-N 0 0 181.279 2.091 50 0 AEAARN C[C@@H]1C[C@@H]1C(=O)Nc1cccc(F)c1 12983852 343033004 /nfs/dbraw/zinc/03/30/04/343033004.db2.gz IOSJNRJEZRBEIP-XCBNKYQSSA-N 0 0 193.221 2.420 50 0 AEAARN C[C@H]1CCCC[C@@H]1NC(=O)C1CC1 12985382 343033005 /nfs/dbraw/zinc/03/30/05/343033005.db2.gz ZJHNMIPNXREJNK-WPRPVWTQSA-N 0 0 181.279 2.091 50 0 AEAARN C[C@H]1CCCC[C@H]1NC(=O)C1CC1 12985385 343033031 /nfs/dbraw/zinc/03/30/31/343033031.db2.gz ZJHNMIPNXREJNK-WCBMZHEXSA-N 0 0 181.279 2.091 50 0 AEAARN Cc1cccc(CNc2ncccn2)c1 12989390 343033043 /nfs/dbraw/zinc/03/30/43/343033043.db2.gz CUWZFPRVRFEYDC-UHFFFAOYSA-N 0 0 199.257 2.397 50 0 AEAARN Cc1cccc(=S)[nH]1 12958784 343033050 /nfs/dbraw/zinc/03/30/50/343033050.db2.gz IGZZHADAOWGUEI-UHFFFAOYSA-N 0 0 125.196 2.053 50 0 in-vitro AEAARN C[C@@H]1C[C@H]1C(=O)Nc1cccc(F)c1 12983856 343033060 /nfs/dbraw/zinc/03/30/60/343033060.db2.gz 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/nfs/dbraw/zinc/03/36/85/343033685.db2.gz GYUAOSJIGMDMNJ-UHFFFAOYSA-N 0 0 172.025 2.153 50 0 in-vitro AEAARN Cc1nc2ccccc2cc1CO 13281469 343033733 /nfs/dbraw/zinc/03/37/33/343033733.db2.gz NJEKQDADEISXFB-UHFFFAOYSA-N 0 0 173.215 2.036 50 0 AEAARN Cc1ccc2ncc(O)cc2c1 13234430 343033736 /nfs/dbraw/zinc/03/37/36/343033736.db2.gz BSNXPXPWIJKKDH-UHFFFAOYSA-N 0 0 159.188 2.249 50 0 AEAARN CCCC(=O)Nc1ncc(C)s1 13330241 343034298 /nfs/dbraw/zinc/03/42/98/343034298.db2.gz KJFBQGNPSVVDIT-UHFFFAOYSA-N 0 0 184.264 2.190 50 0 AEAARN CCn1cc(CCO)c2ccccc21 13483626 343035303 /nfs/dbraw/zinc/03/53/03/343035303.db2.gz PFIKXVUVZVLBIC-UHFFFAOYSA-N 0 0 189.258 2.196 50 0 AEAARN Cc1cc2ccccc2n1CCCO 13567027 343036245 /nfs/dbraw/zinc/03/62/45/343036245.db2.gz ZBMAYJADIOXKGW-UHFFFAOYSA-N 0 0 189.258 2.332 50 0 AEAARN Cc1nc(-c2cccc(Cl)c2)n[nH]1 13658308 343036807 /nfs/dbraw/zinc/03/68/07/343036807.db2.gz PLYDTIORJVVJBJ-UHFFFAOYSA-N 0 0 193.637 2.434 50 0 AEAARN CC(C)c1ccc(C=O)c(O)c1 13589376 343036965 /nfs/dbraw/zinc/03/69/65/343036965.db2.gz NSLDZVUVKUIYNL-UHFFFAOYSA-N 0 0 164.204 2.328 50 0 in-vitro AEAARN Cc1ccc2nc(N)ccc2c1 13584275 343037005 /nfs/dbraw/zinc/03/70/05/343037005.db2.gz RQQLHRZJJNJFJR-UHFFFAOYSA-N 0 0 158.204 2.125 50 0 AEAARN C[C@H]1C[C@H](C)CC[C@@H]1CO 13765178 343037228 /nfs/dbraw/zinc/03/72/28/343037228.db2.gz DGEPZINOUXMMAS-HRDYMLBCSA-N 0 0 142.242 2.051 50 0 AEAARN CNC(=S)Nc1cccc(C)c1C 13788672 343037235 /nfs/dbraw/zinc/03/72/35/343037235.db2.gz XQPDDCAJAAIUNV-UHFFFAOYSA-N 0 0 194.303 2.220 50 0 AEAARN CCC(CC)C(=O)Nc1ccon1 13746913 343037255 /nfs/dbraw/zinc/03/72/55/343037255.db2.gz OAAPIPDYKSTTMD-UHFFFAOYSA-N 0 0 182.223 2.049 50 0 AEAARN C[C@H]1C[C@H](C)CC[C@H]1CO 13765172 343037473 /nfs/dbraw/zinc/03/74/73/343037473.db2.gz DGEPZINOUXMMAS-VGMNWLOBSA-N 0 0 142.242 2.051 50 0 AEAARN CN(C)C(=O)NC1CCCCCCC1 13829508 343037648 /nfs/dbraw/zinc/03/76/48/343037648.db2.gz DQZCVNGCTZLGAQ-UHFFFAOYSA-N 0 0 198.310 2.371 50 0 in-vitro AEAARN Cc1cccc(-c2[nH]nc(N)c2C)c1 13998722 343038126 /nfs/dbraw/zinc/03/81/26/343038126.db2.gz JHXUWBQDUNNEEH-UHFFFAOYSA-N 0 0 187.246 2.276 50 0 AEAARN Cc1[nH]nc(N)c1-c1ccccc1F 14001653 343038304 /nfs/dbraw/zinc/03/83/04/343038304.db2.gz DBLMUOAMKGTCOO-UHFFFAOYSA-N 0 0 191.209 2.106 50 0 AEAARN Cc1c2cn[nH]c(=S)c2c(C)n1C 14163113 343038330 /nfs/dbraw/zinc/03/83/30/343038330.db2.gz WTAGVWQSFFPINR-UHFFFAOYSA-N 0 0 193.275 2.248 50 0 in-vitro AEAARN CC/C=C\CCOC(=O)CC 14438703 343038862 /nfs/dbraw/zinc/03/88/62/343038862.db2.gz LGTLDEUQCOJGFP-WAYWQWQTSA-N 0 0 156.225 2.296 50 0 endogenous,in-man AEAARN Cc1cc(N=O)ccc1O 14590511 343039140 /nfs/dbraw/zinc/03/91/40/343039140.db2.gz PMTVEXBJLIRTEJ-UHFFFAOYSA-N 0 0 137.138 2.099 50 0 AEAARN C[C@H]1CCC[C@]2(CCCO2)O1 14591114 343039344 /nfs/dbraw/zinc/03/93/44/343039344.db2.gz XNNASGSBOJGKAZ-DTWKUNHWSA-N 0 0 156.225 2.082 50 0 AEAARN CC[C@H](C)Sc1ncc(C=O)cn1 14608597 343039597 /nfs/dbraw/zinc/03/95/97/343039597.db2.gz NPHSORTVIACXRD-ZETCQYMHSA-N 0 0 196.275 2.180 50 0 in-vitro AEAARN Cc1ccc(C)c(C=O)c1C 14822214 343040154 /nfs/dbraw/zinc/04/01/54/343040154.db2.gz NHMDCMLCZRILTI-UHFFFAOYSA-N 0 0 148.205 2.424 50 0 endogenous,in-man AEAARN C[C@H]1[C@H](O)C[C@@H]2C[C@H]1C2(C)C 14807552 343040182 /nfs/dbraw/zinc/04/01/82/343040182.db2.gz REPVLJRCJUVQFA-BZNPZCIMSA-N 0 0 154.253 2.049 50 0 in-vitro AEAARN Cc1cc(N)c2cccc(F)c2n1 14951249 343040211 /nfs/dbraw/zinc/04/02/11/343040211.db2.gz RHZQTGHNSDPKJV-UHFFFAOYSA-N 0 0 176.194 2.265 50 0 in-vitro AEAARN Cc1cc(C=O)c2ccccc2n1 14983290 343040544 /nfs/dbraw/zinc/04/05/44/343040544.db2.gz NZNFCDOWRMQIDH-UHFFFAOYSA-N 0 0 171.199 2.356 50 0 in-vitro AEAARN Cc1nc2ccccc2cc1N 14982111 343040570 /nfs/dbraw/zinc/04/05/70/343040570.db2.gz SCOYSIILKQNHRZ-UHFFFAOYSA-N 0 0 158.204 2.125 50 0 in-vitro AEAARN Cc1cc(C)c2c[nH]nc2c1 14984687 343040592 /nfs/dbraw/zinc/04/05/92/343040592.db2.gz LLOIRKZANCKXOG-UHFFFAOYSA-N 0 0 146.193 2.180 50 0 AEAARN Cc1cc[nH]c(=S)c1 14983130 343040633 /nfs/dbraw/zinc/04/06/33/343040633.db2.gz KGYJCSZMSPBJFS-UHFFFAOYSA-N 0 0 125.196 2.053 50 0 in-vitro AEAARN Cc1cc(N)cc2[nH]ccc12 14984636 343040677 /nfs/dbraw/zinc/04/06/77/343040677.db2.gz ZYAFKHGCCIVCQZ-UHFFFAOYSA-N 0 0 146.193 2.059 50 0 in-vitro AEAARN Cc1cc2cc[nH]c2cc1N 14985798 343040977 /nfs/dbraw/zinc/04/09/77/343040977.db2.gz UDRZZTWNPXZLNS-UHFFFAOYSA-N 0 0 146.193 2.059 50 0 in-vitro AEAARN CCn1ccc2ccc(C=O)cc21 14988617 343041053 /nfs/dbraw/zinc/04/10/53/343041053.db2.gz QHIHTPLDGRVFKT-UHFFFAOYSA-N 0 0 173.215 2.474 50 0 in-vitro AEAARN Cc1cc(F)c2c[nH]nc2c1 14984707 343041077 /nfs/dbraw/zinc/04/10/77/343041077.db2.gz OTGJUTKIPURIBB-UHFFFAOYSA-N 0 0 150.156 2.010 50 0 in-vitro AEAARN CC(C)n1cc(Br)cn1 15021670 343041306 /nfs/dbraw/zinc/04/13/06/343041306.db2.gz HYWPFIXULAMLRZ-UHFFFAOYSA-N 0 0 189.056 2.227 50 0 in-vitro AEAARN Cc1cc(Br)cc(C)n1 15021904 343041310 /nfs/dbraw/zinc/04/13/10/343041310.db2.gz VTRFAYHJKSKHGY-UHFFFAOYSA-N 0 0 186.052 2.461 50 0 in-vitro AEAARN CC[C@H](C)C[C@H](C)CO 15119988 343041380 /nfs/dbraw/zinc/04/13/80/343041380.db2.gz GDRBQWCGBCJTLB-YUMQZZPRSA-N 0 0 130.231 2.051 50 0 endogenous,in-man AEAARN Cc1cc(Br)sn1 15042087 343041411 /nfs/dbraw/zinc/04/14/11/343041411.db2.gz XSVSPKKXQGNHMD-UHFFFAOYSA-N 0 0 178.054 2.214 50 0 in-vitro AEAARN CCCCNc1cncc(Cl)n1 15021344 343041458 /nfs/dbraw/zinc/04/14/58/343041458.db2.gz OKVJMONLCSTWSJ-UHFFFAOYSA-N 0 0 185.658 2.342 50 0 AEAARN Cc1nnc(-c2cccc(N)c2)s1 15080671 343041465 /nfs/dbraw/zinc/04/14/65/343041465.db2.gz KGKHZNZWEOBBIP-UHFFFAOYSA-N 0 0 191.259 2.096 50 0 in-vitro AEAARN CC[C@@H]1C[C@H](O)[C@@H](C)[C@@H](C)S1 15240308 343041758 /nfs/dbraw/zinc/04/17/58/343041758.db2.gz XRMIWNBIATYIHB-KDXUFGMBSA-N 0 0 174.309 2.287 50 0 AEAARN CCc1c(O)cc(C(C)C)oc1=O 15205015 343041875 /nfs/dbraw/zinc/04/18/75/343041875.db2.gz SZBDLUWYHDLLAG-UHFFFAOYSA-N 0 0 182.219 2.031 50 0 biogenic,in-vitro AEAARN CC[C@@H]1CC[C@]2(CCCO2)O1 15204943 343041884 /nfs/dbraw/zinc/04/18/84/343041884.db2.gz DCWKALWZHORJAO-BDAKNGLRSA-N 0 0 156.225 2.082 50 0 AEAARN CCn1ccc2cc(C=O)ccc21 15424294 343041929 /nfs/dbraw/zinc/04/19/29/343041929.db2.gz WWOYPVXWHICMOY-UHFFFAOYSA-N 0 0 173.215 2.474 50 0 in-vitro AEAARN CCn1ccc2c(C=O)cccc21 15424285 343041942 /nfs/dbraw/zinc/04/19/42/343041942.db2.gz PMESIMZUTFUYSD-UHFFFAOYSA-N 0 0 173.215 2.474 50 0 in-vitro AEAARN CCCCNC(=O)Nc1cccnc1 15554562 343042087 /nfs/dbraw/zinc/04/20/87/343042087.db2.gz FTSUPWZVICMCHA-UHFFFAOYSA-N 0 0 193.250 2.003 50 0 AEAARN Cc1ccc(-c2cnoc2N)cc1 15442709 343042152 /nfs/dbraw/zinc/04/21/52/343042152.db2.gz VVXTYUWRZARLPH-UHFFFAOYSA-N 0 0 174.203 2.232 50 0 in-vitro AEAARN CC[C@H](O)c1cc(F)cc(F)c1 15442967 343042174 /nfs/dbraw/zinc/04/21/74/343042174.db2.gz MLPFKMZEVVEIPX-VIFPVBQESA-N 0 0 172.174 2.408 50 0 in-vitro AEAARN Cc1ccc(OC(F)(F)F)cc1N 15442384 343042191 /nfs/dbraw/zinc/04/21/91/343042191.db2.gz WSUXTASOGISSKI-UHFFFAOYSA-N 0 0 191.152 2.476 50 0 in-vitro AEAARN CC[C@@H](O)c1cccc(F)c1 15442995 343042216 /nfs/dbraw/zinc/04/22/16/343042216.db2.gz UINJQZXICQEKRH-SECBINFHSA-N 0 0 154.184 2.269 50 0 in-vitro AEAARN CC[C@H](O)c1cccc(F)c1 15442996 343042228 /nfs/dbraw/zinc/04/22/28/343042228.db2.gz UINJQZXICQEKRH-VIFPVBQESA-N 0 0 154.184 2.269 50 0 in-vitro AEAARN Cc1cc(CO)ccc1Cl 15441128 343042244 /nfs/dbraw/zinc/04/22/44/343042244.db2.gz ZVUKRMJKVDIQAC-UHFFFAOYSA-N 0 0 156.612 2.141 50 0 in-vitro AEAARN CC[C@H](O)c1ccccc1F 15442978 343042257 /nfs/dbraw/zinc/04/22/57/343042257.db2.gz MCENMZBHIHBHPB-VIFPVBQESA-N 0 0 154.184 2.269 50 0 in-vitro AEAARN Cc1cc(-c2ccccc2)nc(N)n1 15635561 343042265 /nfs/dbraw/zinc/04/22/65/343042265.db2.gz ZWHPURVKWJBWEF-UHFFFAOYSA-N 0 0 185.230 2.034 50 0 in-vitro AEAARN Cc1ccc(N)c(C)c1F 15443458 343042293 /nfs/dbraw/zinc/04/22/93/343042293.db2.gz UEOKJCQUYGQDFD-UHFFFAOYSA-N 0 0 139.173 2.025 50 0 AEAARN CCCCCCn1ccnc1 15783417 343042535 /nfs/dbraw/zinc/04/25/35/343042535.db2.gz KGWVFQAPOGAVRF-UHFFFAOYSA-N 0 0 152.241 2.463 50 0 AEAARN C[C@](O)(c1ccccc1)c1ccccn1 15782088 343042578 /nfs/dbraw/zinc/04/25/78/343042578.db2.gz JZSWVCNVNOZMFN-ZDUSSCGKSA-N 0 0 199.253 2.337 50 0 in-vitro AEAARN Cc1cc(C2CC2)cc(CCCO)n1 15782010 343042639 /nfs/dbraw/zinc/04/26/39/343042639.db2.gz GLBPVXSUBOWGOH-UHFFFAOYSA-N 0 0 191.274 2.192 50 0 AEAARN Cc1ccc(=S)[nH]c1 15781522 343042673 /nfs/dbraw/zinc/04/26/73/343042673.db2.gz IYKXPOCKTZADOH-UHFFFAOYSA-N 0 0 125.196 2.053 50 0 in-vitro AEAARN CCCC[C@H](O)Cc1ccccn1 15781939 343042773 /nfs/dbraw/zinc/04/27/73/343042773.db2.gz YSSBADNWEDTEEQ-NSHDSACASA-N 0 0 179.263 2.175 50 0 in-vitro AEAARN CCCC[C@@H](O)Cc1ccccn1 15781937 343042784 /nfs/dbraw/zinc/04/27/84/343042784.db2.gz YSSBADNWEDTEEQ-LLVKDONJSA-N 0 0 179.263 2.175 50 0 in-vitro AEAARN Cc1cc(C)nc(C)c1 15858174 343042968 /nfs/dbraw/zinc/04/29/68/343042968.db2.gz BWZVCCNYKMEVEX-UHFFFAOYSA-N 0 0 121.183 2.007 50 0 in-vitro AEAARN Cc1ccccc1-c1cc[nH]n1 16123492 343043022 /nfs/dbraw/zinc/04/30/22/343043022.db2.gz ULGVTFHMCLFGSU-UHFFFAOYSA-N 0 0 158.204 2.385 50 0 in-vitro AEAARN Cc1cnc(F)c(Cl)c1 16159754 343043409 /nfs/dbraw/zinc/04/34/09/343043409.db2.gz ZMBBHQSOSMAMTF-UHFFFAOYSA-N 0 0 145.564 2.183 50 0 AEAARN Cc1c(O)ccc(F)c1C 16159641 343043445 /nfs/dbraw/zinc/04/34/45/343043445.db2.gz DHLAUQGFPHIULU-UHFFFAOYSA-N 0 0 140.157 2.148 50 0 AEAARN Cc1cc(F)ncc1Br 16159658 343043549 /nfs/dbraw/zinc/04/35/49/343043549.db2.gz PFODFMZCBQUYNG-UHFFFAOYSA-N 0 0 190.015 2.292 50 0 in-vitro AEAARN Cc1cc(Cl)ncc1F 16159659 343043639 /nfs/dbraw/zinc/04/36/39/343043639.db2.gz HWDRAVIZSYVICK-UHFFFAOYSA-N 0 0 145.564 2.183 50 0 in-vitro AEAARN Cc1cc(C)c2c(c1C)OCC2=O 16268826 343043672 /nfs/dbraw/zinc/04/36/72/343043672.db2.gz YXXBQQCBCCHYCD-UHFFFAOYSA-N 0 0 176.215 2.187 50 0 AEAARN Cc1cc2ccc(F)cc2nc1N 16159450 343043776 /nfs/dbraw/zinc/04/37/76/343043776.db2.gz IOZNKRVVQIJHSD-UHFFFAOYSA-N 0 0 176.194 2.265 50 0 in-vitro AEAARN CC1CCN(C(=O)C2CCC2)CC1 16603352 343044095 /nfs/dbraw/zinc/04/40/95/343044095.db2.gz ZSRXLGODIILNRS-UHFFFAOYSA-N 0 0 181.279 2.045 50 0 AEAARN CCCCSc1ncccn1 16639467 343044156 /nfs/dbraw/zinc/04/41/56/343044156.db2.gz ORHKBCVZKAQYPA-UHFFFAOYSA-N 0 0 168.265 2.369 50 0 AEAARN Cc1cc(Cl)nc(C(F)(F)F)n1 16678689 343044183 /nfs/dbraw/zinc/04/41/83/343044183.db2.gz UZGKRWRIUHIHDE-UHFFFAOYSA-N 0 0 196.559 2.457 50 0 AEAARN Cc1ccc(NC(=O)C2CCC2)nc1 16603088 343044249 /nfs/dbraw/zinc/04/42/49/343044249.db2.gz RLEPIWCKPNXHRD-UHFFFAOYSA-N 0 0 190.246 2.129 50 0 AEAARN Cc1ccc(OCC(F)F)c(N)c1 16677999 343044266 /nfs/dbraw/zinc/04/42/66/343044266.db2.gz SWGSPWSEXUKXSO-UHFFFAOYSA-N 0 0 187.189 2.221 50 0 AEAARN CCC(C)(C)NC(=O)c1ccncc1 16580005 343044269 /nfs/dbraw/zinc/04/42/69/343044269.db2.gz BUNJEASJFNUTKV-UHFFFAOYSA-N 0 0 192.262 2.000 50 0 AEAARN Cc1cc2c(F)c(O)ccc2[nH]1 16697947 343044585 /nfs/dbraw/zinc/04/45/85/343044585.db2.gz UMWRMOYYUHIPDT-UHFFFAOYSA-N 0 0 165.167 2.321 50 0 in-vitro AEAARN CC1(C)Nc2ccccc2CO1 16697764 343044719 /nfs/dbraw/zinc/04/47/19/343044719.db2.gz MAEQOIDZBKIVHI-UHFFFAOYSA-N 0 0 163.220 2.365 50 0 in-vitro AEAARN Cc1cc(=O)[nH]c(C2CCCCC2)n1 16887280 343044809 /nfs/dbraw/zinc/04/48/09/343044809.db2.gz JXTGYJYSJSRARN-UHFFFAOYSA-N 0 0 192.262 2.126 50 0 AEAARN Cc1cccc2cc(C=O)[nH]c12 16941635 343044961 /nfs/dbraw/zinc/04/49/61/343044961.db2.gz WEAKVBPGCWZRSD-UHFFFAOYSA-N 0 0 159.188 2.289 50 0 in-vitro AEAARN Cc1cccc2cc(C=O)n(C)c12 16941670 343045107 /nfs/dbraw/zinc/04/51/07/343045107.db2.gz TVTBOKKHQFWRKY-UHFFFAOYSA-N 0 0 173.215 2.299 50 0 AEAARN Cc1cc(C)n(-c2cccc(N)c2)n1 16941757 343045096 /nfs/dbraw/zinc/04/50/96/343045096.db2.gz KXRSKQVOVMVSME-UHFFFAOYSA-N 0 0 187.246 2.071 50 0 in-vitro AEAARN Cc1c(F)ccc2cc(C=O)n(C)c12 16941655 343045171 /nfs/dbraw/zinc/04/51/71/343045171.db2.gz NUDRMBQZMKFWBJ-UHFFFAOYSA-N 0 0 191.205 2.438 50 0 in-vitro AEAARN Cc1c(F)ccc2cc(C=O)[nH]c12 16941647 343045272 /nfs/dbraw/zinc/04/52/72/343045272.db2.gz OMHANSCTEBKVHB-UHFFFAOYSA-N 0 0 177.178 2.428 50 0 in-vitro AEAARN CCc1oc(N)nc1-c1ccccc1 16980514 343045409 /nfs/dbraw/zinc/04/54/09/343045409.db2.gz 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/nfs/dbraw/zinc/07/37/73/343073773.db2.gz ICUXLCRUPIGCIB-UHFFFAOYSA-N 0 0 169.199 2.195 50 0 in-vitro AEAARN CC(C)NC(=O)N1CCCCCCC1 20515244 343073973 /nfs/dbraw/zinc/07/39/73/343073973.db2.gz CPJZLZBCGXAUGH-UHFFFAOYSA-N 0 0 198.310 2.371 50 0 AEAARN CC[C@H](C)NC(=O)N1CCC[C@@H](C)C1 20573103 343074299 /nfs/dbraw/zinc/07/42/99/343074299.db2.gz XQFKWJQUJNXCHG-ZJUUUORDSA-N 0 0 198.310 2.226 50 0 AEAARN CC[C@H](C)NC(=O)N1CCC[C@H](C)C1 20573107 343074314 /nfs/dbraw/zinc/07/43/14/343074314.db2.gz XQFKWJQUJNXCHG-UWVGGRQHSA-N 0 0 198.310 2.226 50 0 AEAARN Cc1ccc(NCC(C)C)nc1 20558567 343074316 /nfs/dbraw/zinc/07/43/16/343074316.db2.gz IHFZHFDOWJQUPF-UHFFFAOYSA-N 0 0 164.252 2.458 50 0 AEAARN CCc1n[nH]c(=S)n1CC(C)C 20590272 343074345 /nfs/dbraw/zinc/07/43/45/343074345.db2.gz ODWYYDGMYRUKJO-UHFFFAOYSA-N 0 0 185.296 2.159 50 0 AEAARN CCCCNc1ccccn1 21013788 343075155 /nfs/dbraw/zinc/07/51/55/343075155.db2.gz ZBNJVQZTBKMTRK-UHFFFAOYSA-N 0 0 150.225 2.294 50 0 AEAARN CCc1ccc(Br)cn1 21304087 343075163 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in-vitro AEAARN Cc1ccc(Cl)nc1C 21953269 343076373 /nfs/dbraw/zinc/07/63/73/343076373.db2.gz YNPVNRJYHWHNSC-UHFFFAOYSA-N 0 0 141.601 2.352 50 0 AEAARN Cc1cc(Cl)c(N)c(Cl)n1 21985723 343076758 /nfs/dbraw/zinc/07/67/58/343076758.db2.gz BDFQTWLWCYNRBP-UHFFFAOYSA-N 0 0 177.034 2.279 50 0 AEAARN CCC(=O)[C@@H]1CC1(C)C 21953326 343076520 /nfs/dbraw/zinc/07/65/20/343076520.db2.gz OQUWBYIAYRFRFB-LURJTMIESA-N 0 0 126.199 2.012 50 0 in-vitro AEAARN Cc1cccc2c1c(C=O)cn2C 21953362 343076598 /nfs/dbraw/zinc/07/65/98/343076598.db2.gz QGFBNIAKXKURCE-UHFFFAOYSA-N 0 0 173.215 2.299 50 0 in-vitro AEAARN Cc1cc(Cl)c(F)cn1 21982020 343076698 /nfs/dbraw/zinc/07/66/98/343076698.db2.gz WFWCXLYGQBLSGP-UHFFFAOYSA-N 0 0 145.564 2.183 50 0 in-vitro AEAARN Cc1c(Br)ccnc1F 21981953 343076787 /nfs/dbraw/zinc/07/67/87/343076787.db2.gz YRLGBXZZABNBNL-UHFFFAOYSA-N 0 0 190.015 2.292 50 0 in-vitro AEAARN Cc1cccnc1C(F)(F)F 21985789 343076801 /nfs/dbraw/zinc/07/68/01/343076801.db2.gz AOYVIESJJAWOAM-UHFFFAOYSA-N 0 0 161.126 2.409 50 0 in-vitro AEAARN Cc1cccc(C(F)(F)F)n1 21985791 343076936 /nfs/dbraw/zinc/07/69/36/343076936.db2.gz UTGYDHHZGXOFMZ-UHFFFAOYSA-N 0 0 161.126 2.409 50 0 in-vitro AEAARN CCCCc1cccc(N)n1 21982414 343076975 /nfs/dbraw/zinc/07/69/75/343076975.db2.gz DYUWACXYDOBYEN-UHFFFAOYSA-N 0 0 150.225 2.006 50 0 in-vitro AEAARN Cc1ccc(C(F)(F)F)nc1 21985793 343077003 /nfs/dbraw/zinc/07/70/03/343077003.db2.gz HALCBPJUGWBVBU-UHFFFAOYSA-N 0 0 161.126 2.409 50 0 in-vitro AEAARN Cc1cc(F)nc(Br)c1 21981910 343077014 /nfs/dbraw/zinc/07/70/14/343077014.db2.gz CIDWWTCSJWQJQR-UHFFFAOYSA-N 0 0 190.015 2.292 50 0 in-vitro AEAARN C[C@H]1Cc2cc(F)ccc2C1=O 21992506 343077249 /nfs/dbraw/zinc/07/72/49/343077249.db2.gz HMJXQEIMQBPTHN-LURJTMIESA-N 0 0 164.179 2.201 50 0 AEAARN Cc1ccc2c(n1)CCCC2 21991866 343077335 /nfs/dbraw/zinc/07/73/35/343077335.db2.gz AUSMPOZTRKHFPG-UHFFFAOYSA-N 0 0 147.221 2.269 50 0 AEAARN CN(C)c1cc(Cl)nc(Cl)c1 21990786 343077355 /nfs/dbraw/zinc/07/73/55/343077355.db2.gz ICCXLXKIEYEONV-UHFFFAOYSA-N 0 0 191.061 2.454 50 0 AEAARN C[C@H]1[C@H](c2ccccc2)OCCN1C 22010387 343077557 /nfs/dbraw/zinc/07/75/57/343077557.db2.gz MFOCDFTXLCYLKU-CMPLNLGQSA-N 0 0 191.274 2.078 50 0 fda AEAARN CCc1nc2c(C)cc(C)nc2[nH]1 22058897 343078040 /nfs/dbraw/zinc/07/80/40/343078040.db2.gz XWWJWZJOSWSJQV-UHFFFAOYSA-N 0 0 175.235 2.137 50 0 in-vivo AEAARN CCc1ccnc(Cl)c1 22054545 343078240 /nfs/dbraw/zinc/07/82/40/343078240.db2.gz WCZPTMALUBBXRK-UHFFFAOYSA-N 0 0 141.601 2.297 50 0 in-vitro AEAARN Cc1cn(C(C)(C)C)cc1C=O 22122295 343078628 /nfs/dbraw/zinc/07/86/28/343078628.db2.gz FFMNVAFTMOIQHB-UHFFFAOYSA-N 0 0 165.236 2.364 50 0 AEAARN Cc1ccnc(NCc2ccccc2)n1 22126822 343079159 /nfs/dbraw/zinc/07/91/59/343079159.db2.gz CZMJRTJCTRBBQN-UHFFFAOYSA-N 0 0 199.257 2.397 50 0 AEAARN Cc1cc2[nH]c(=NN)sc2cc1C 22124887 343079233 /nfs/dbraw/zinc/07/92/33/343079233.db2.gz QNPPOSLNDDRPTR-UHFFFAOYSA-N 0 0 193.275 2.199 50 0 in-vitro AEAARN Cc1cc(F)cc2c1NCCC2 22172969 343080194 /nfs/dbraw/zinc/08/01/94/343080194.db2.gz HRDPUHJSFWMJFT-UHFFFAOYSA-N 0 0 165.211 2.492 50 0 in-vitro AEAARN CC[C@@H]1CCc2nc(N)sc2C1 22173468 343080332 /nfs/dbraw/zinc/08/03/32/343080332.db2.gz IQLLIONGOOBBMW-ZCFIWIBFSA-N 0 0 182.292 2.240 50 0 in-vitro AEAARN CC[C@H]1CCc2nc(N)sc2C1 22173470 343080410 /nfs/dbraw/zinc/08/04/10/343080410.db2.gz IQLLIONGOOBBMW-LURJTMIESA-N 0 0 182.292 2.240 50 0 in-vitro AEAARN Cc1ccc(F)c2c1NCCC2 22212750 343080788 /nfs/dbraw/zinc/08/07/88/343080788.db2.gz XXECYMKZLJNSOX-UHFFFAOYSA-N 0 0 165.211 2.492 50 0 in-vitro AEAARN Cc1ccc(-c2nc(C)no2)cc1 22610970 343081861 /nfs/dbraw/zinc/08/18/61/343081861.db2.gz RLXAYNXHKQMMHF-UHFFFAOYSA-N 0 0 174.203 2.353 50 0 AEAARN CCCNC(=O)c1ccc(F)c(F)c1 23119807 343083448 /nfs/dbraw/zinc/08/34/48/343083448.db2.gz NLOAFYAOJJJSMQ-UHFFFAOYSA-N 0 0 199.200 2.105 50 0 AEAARN CCCNC(=O)c1cc(F)ccc1F 23119843 343083643 /nfs/dbraw/zinc/08/36/43/343083643.db2.gz OCXMIBPSRURZIR-UHFFFAOYSA-N 0 0 199.200 2.105 50 0 AEAARN CCc1n[nH]c2ccccc12 24553239 343085949 /nfs/dbraw/zinc/08/59/49/343085949.db2.gz HBQPUOQPZPUNEJ-UHFFFAOYSA-N 0 0 146.193 2.125 50 0 AEAARN CCc1nnc(-c2cccc(O)c2)o1 26421438 343087730 /nfs/dbraw/zinc/08/77/30/343087730.db2.gz BRICKEIGCXFQMO-UHFFFAOYSA-N 0 0 190.202 2.005 50 0 AEAARN Cc1ccc(-c2cc(CO)no2)cc1 26420999 343087765 /nfs/dbraw/zinc/08/77/65/343087765.db2.gz YPDITGIFBYDNAC-UHFFFAOYSA-N 0 0 189.214 2.142 50 0 in-vitro AEAARN Cc1cc(C(F)(F)F)nc(Cl)n1 26439156 343087875 /nfs/dbraw/zinc/08/78/75/343087875.db2.gz MHJYYMZHEQUQLJ-UHFFFAOYSA-N 0 0 196.559 2.457 50 0 in-vitro AEAARN CC(C)c1cc(Cl)ncn1 26420712 343088086 /nfs/dbraw/zinc/08/80/86/343088086.db2.gz NENMSRIKRXUOPS-UHFFFAOYSA-N 0 0 156.616 2.253 50 0 in-vitro AEAARN Cc1ncc(CC(C)C)nc1C 26719414 343090308 /nfs/dbraw/zinc/09/03/08/343090308.db2.gz HPAYBTQBMQPWCN-UHFFFAOYSA-N 0 0 164.252 2.292 50 0 AEAARN Cc1nc(C(F)(F)F)c(N)s1 26893952 343090326 /nfs/dbraw/zinc/09/03/26/343090326.db2.gz FPKAYCVCPPISAS-UHFFFAOYSA-N 0 0 182.170 2.053 50 0 AEAARN CCCCn1nc(C)cc1C 26547565 343090404 /nfs/dbraw/zinc/09/04/04/343090404.db2.gz CHDNZIRREFRIJW-UHFFFAOYSA-N 0 0 152.241 2.300 50 0 AEAARN CCc1nc(Cl)nc(Cl)c1F 26891925 343090415 /nfs/dbraw/zinc/09/04/15/343090415.db2.gz VOLSXIRVBOETBC-UHFFFAOYSA-N 0 0 195.024 2.485 50 0 AEAARN CCCCCn1ccnc1 26724701 343090422 /nfs/dbraw/zinc/09/04/22/343090422.db2.gz UPYVYJSWGZMBOU-UHFFFAOYSA-N 0 0 138.214 2.073 50 0 AEAARN CCC(=O)c1ccc(Cl)nc1 26896926 343090742 /nfs/dbraw/zinc/09/07/42/343090742.db2.gz UEASVECCOHTXTK-UHFFFAOYSA-N 0 0 169.611 2.328 50 0 in-vitro AEAARN Cc1ccc2c(c1)C(=O)[C@H](C)C2 27650544 343091344 /nfs/dbraw/zinc/09/13/44/343091344.db2.gz MFCLOAFNUWAGGB-MRVPVSSYSA-N 0 0 160.216 2.370 50 0 in-vitro AEAARN Cc1nc2c(C)c(C)ccc2[nH]1 27993615 343091430 /nfs/dbraw/zinc/09/14/30/343091430.db2.gz MQOSRBNWLNRDOU-UHFFFAOYSA-N 0 0 160.220 2.488 50 0 AEAARN Cc1ccc2c(c1)C(=O)[C@@H](C)C2 27650549 343091438 /nfs/dbraw/zinc/09/14/38/343091438.db2.gz MFCLOAFNUWAGGB-QMMMGPOBSA-N 0 0 160.216 2.370 50 0 in-vitro AEAARN Cc1ccc(-c2nsc(N)n2)s1 28290683 343091783 /nfs/dbraw/zinc/09/17/83/343091783.db2.gz BQWKKLSJRZRHII-UHFFFAOYSA-N 0 0 197.288 2.157 50 0 AEAARN CC[C@@H]1OC(=O)c2ccccc21 28957289 343092351 /nfs/dbraw/zinc/09/23/51/343092351.db2.gz VMTZKGPXYYJUAR-VIFPVBQESA-N 0 0 162.188 2.308 50 0 AEAARN CC[C@@H]1N=C(C)[C@@H](C)S1 29786613 343092754 /nfs/dbraw/zinc/09/27/54/343092754.db2.gz CSACPVARWHDAET-RNFRBKRXSA-N 0 0 143.255 2.319 50 0 endogenous,in-man AEAARN CC[C@@H]1N=C(C)[C@H](C)S1 29786608 343092775 /nfs/dbraw/zinc/09/27/75/343092775.db2.gz CSACPVARWHDAET-NKWVEPMBSA-N 0 0 143.255 2.319 50 0 endogenous,in-man AEAARN CCCCn1ccnc1Cl 30677719 343092784 /nfs/dbraw/zinc/09/27/84/343092784.db2.gz SLDYIIIPSRKUPK-UHFFFAOYSA-N 0 0 158.632 2.337 50 0 in-vitro AEAARN Cc1cncc(C)c1Br 30677806 343092840 /nfs/dbraw/zinc/09/28/40/343092840.db2.gz HYZVAVYBDNKXDG-UHFFFAOYSA-N 0 0 186.052 2.461 50 0 in-vitro AEAARN CC[C@H]1N=C(C)[C@@H](C)S1 29786610 343092967 /nfs/dbraw/zinc/09/29/67/343092967.db2.gz CSACPVARWHDAET-RQJHMYQMSA-N 0 0 143.255 2.319 50 0 endogenous,in-man AEAARN CC1CCC([C@@H](C)O)CC1 31319331 343093207 /nfs/dbraw/zinc/09/32/07/343093207.db2.gz KAUADGCMTGZSPE-QJAFJHJLSA-N 0 0 142.242 2.194 50 0 AEAARN CCCCC(F)(F)C(=O)OCC 31829500 343094343 /nfs/dbraw/zinc/09/43/43/343094343.db2.gz XTUTXYBGTIFZFQ-UHFFFAOYSA-N 0 0 180.194 2.375 50 0 in-vitro AEAARN Cc1ccn2c([C@H](C)O)c(C)nc2c1 31913541 343094819 /nfs/dbraw/zinc/09/48/19/343094819.db2.gz GIWVMOLVJGBOBQ-VIFPVBQESA-N 0 0 190.246 2.004 50 0 AEAARN Cc1ccn2c([C@@H](C)O)c(C)nc2c1 31913539 343094847 /nfs/dbraw/zinc/09/48/47/343094847.db2.gz GIWVMOLVJGBOBQ-SECBINFHSA-N 0 0 190.246 2.004 50 0 AEAARN CCCC(=O)Oc1cccc(C=O)c1 31975721 343094952 /nfs/dbraw/zinc/09/49/52/343094952.db2.gz XNYMVJXQAYUDBX-UHFFFAOYSA-N 0 0 192.214 2.205 50 0 AEAARN CCc1ccc(CC)c(N)c1 32005614 343095159 /nfs/dbraw/zinc/09/51/59/343095159.db2.gz VBUBGTCJRMYYRA-UHFFFAOYSA-N 0 0 149.237 2.394 50 0 in-vitro AEAARN Cc1ccc(N)cc1OC(C)C 32006329 343095716 /nfs/dbraw/zinc/09/57/16/343095716.db2.gz YBTSEOSALWHADB-UHFFFAOYSA-N 0 0 165.236 2.364 50 0 AEAARN C[C@H](O)Cc1cccc(Cl)c1 32006601 343095748 /nfs/dbraw/zinc/09/57/48/343095748.db2.gz FTKJAJSPPQCNKZ-ZETCQYMHSA-N 0 0 170.639 2.263 50 0 AEAARN Cc1cccc(C)c1NC[C@H](C)O 32007348 343095972 /nfs/dbraw/zinc/09/59/72/343095972.db2.gz NSMNHUXUNWOYTG-JTQLQIEISA-N 0 0 179.263 2.096 50 0 AEAARN Cc1cccc(C)c1NC[C@@H](C)O 32007346 343095977 /nfs/dbraw/zinc/09/59/77/343095977.db2.gz NSMNHUXUNWOYTG-SNVBAGLBSA-N 0 0 179.263 2.096 50 0 AEAARN Cc1ccc(N2CCCC2)cc1N 32006932 343096190 /nfs/dbraw/zinc/09/61/90/343096190.db2.gz NTNQDORDXJEARH-UHFFFAOYSA-N 0 0 176.263 2.177 50 0 AEAARN Cc1ccc(C[C@H](O)C2CC2)cc1 32006931 343096219 /nfs/dbraw/zinc/09/62/19/343096219.db2.gz OBGVNAJPYDPQPG-LBPRGKRZSA-N 0 0 176.259 2.308 50 0 in-vitro AEAARN CC(C)[C@H](O)Cc1ccc(F)cc1 32007598 343096253 /nfs/dbraw/zinc/09/62/53/343096253.db2.gz NNBGDPFCOXYGCK-LLVKDONJSA-N 0 0 182.238 2.385 50 0 in-vitro AEAARN CC[C@H](O)c1cc(C)ccc1OC 32007444 343096344 /nfs/dbraw/zinc/09/63/44/343096344.db2.gz KOTNNLQJPSBEIM-JTQLQIEISA-N 0 0 180.247 2.447 50 0 in-vitro AEAARN CCc1cc2ccccc2nc1N 32099232 343097648 /nfs/dbraw/zinc/09/76/48/343097648.db2.gz OVRNVKCPIGEHII-UHFFFAOYSA-N 0 0 172.231 2.379 50 0 in-vitro AEAARN Cc1cc(N)c2cc(F)cc(F)c2n1 32099932 343097862 /nfs/dbraw/zinc/09/78/62/343097862.db2.gz OAYRPIWHSNVFPB-UHFFFAOYSA-N 0 0 194.184 2.404 50 0 in-vitro AEAARN CC[S@](=N)(=O)c1ccc(C)cc1 32132793 343097885 /nfs/dbraw/zinc/09/78/85/343097885.db2.gz JODYLFWNTQXLNT-LBPRGKRZSA-N 0 0 183.276 2.421 50 0 AEAARN Cc1ccc(Cl)cc1C(N)=S 32138420 343098182 /nfs/dbraw/zinc/09/81/82/343098182.db2.gz VRBFZACOOIIEFG-UHFFFAOYSA-N 0 0 185.679 2.283 50 0 AEAARN Cc1c(Cl)cccc1C(N)=S 32138421 343098244 /nfs/dbraw/zinc/09/82/44/343098244.db2.gz PEUCTISHCLIJNM-UHFFFAOYSA-N 0 0 185.679 2.283 50 0 AEAARN Cc1cc(Cl)ccc1C(N)=S 32138422 343098266 /nfs/dbraw/zinc/09/82/66/343098266.db2.gz CGSMWCIPWDONQU-UHFFFAOYSA-N 0 0 185.679 2.283 50 0 AEAARN CCc1nc(Cl)cc(Cl)n1 32149067 343098270 /nfs/dbraw/zinc/09/82/70/343098270.db2.gz WASNBYRKJXRFGB-UHFFFAOYSA-N 0 0 177.034 2.346 50 0 AEAARN Cc1cc(O)cc(OC(C)C)c1 32150627 343098626 /nfs/dbraw/zinc/09/86/26/343098626.db2.gz GDDUHIRACWGCID-UHFFFAOYSA-N 0 0 166.220 2.488 50 0 AEAARN CCCCO[C@@H]1CC(=O)C1(C)C 32151276 343098707 /nfs/dbraw/zinc/09/87/07/343098707.db2.gz KMPAHCHXLPFRLX-SECBINFHSA-N 0 0 170.252 2.171 50 0 in-vitro AEAARN CCCCC(=O)c1ccccn1 32155558 343099064 /nfs/dbraw/zinc/09/90/64/343099064.db2.gz DGBHHRPKPZCABG-UHFFFAOYSA-N 0 0 163.220 2.455 50 0 AEAARN CCCCCC(=O)C(C)=C(C)O 32167536 343099281 /nfs/dbraw/zinc/09/92/81/343099281.db2.gz BGVBGAIWXAXBLP-QMMMGPOBSA-N 0 0 170.252 2.361 50 0 endogenous,in-man AEAARN CCc1ccccc1C(=O)OC 32168806 343099306 /nfs/dbraw/zinc/09/93/06/343099306.db2.gz KQQKFHNRMJHXLR-UHFFFAOYSA-N 0 0 164.204 2.036 50 0 AEAARN CCCCCC(=O)C(C)=C(C)O 32167539 343099330 /nfs/dbraw/zinc/09/93/30/343099330.db2.gz BGVBGAIWXAXBLP-MRVPVSSYSA-N 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0 193.290 2.354 50 0 AEAARN CC1(C)CC(=O)[C@@]2(C)C=C[C@@H]12 45070311 343270793 /nfs/dbraw/zinc/27/07/93/343270793.db2.gz PSLOWJFLIWZVKE-XVKPBYJWSA-N 0 0 150.221 2.178 50 0 AEAARN CC1(C)C=CC[C@H]2C[C@@H]2C1=O 45069805 343270834 /nfs/dbraw/zinc/27/08/34/343270834.db2.gz JAJCERMTYMSKFG-YUMQZZPRSA-N 0 0 150.221 2.178 50 0 AEAARN CC1(C)C=CC[C@H]2C[C@H]2C1=O 45069810 343270872 /nfs/dbraw/zinc/27/08/72/343270872.db2.gz JAJCERMTYMSKFG-JGVFFNPUSA-N 0 0 150.221 2.178 50 0 AEAARN CC1=CCCC[C@@H]1[C@@H](C)O 45070283 343270876 /nfs/dbraw/zinc/27/08/76/343270876.db2.gz DEDPOHJSMVSIGS-BDAKNGLRSA-N 0 0 140.226 2.114 50 0 AEAARN CC1(C)CC(=O)[C@@]2(C)C=C[C@H]12 45070306 343270895 /nfs/dbraw/zinc/27/08/95/343270895.db2.gz PSLOWJFLIWZVKE-XCBNKYQSSA-N 0 0 150.221 2.178 50 0 AEAARN CC1=CCCC[C@@H]1[C@H](C)O 45070289 343270904 /nfs/dbraw/zinc/27/09/04/343270904.db2.gz DEDPOHJSMVSIGS-IUCAKERBSA-N 0 0 140.226 2.114 50 0 AEAARN C[C@H](O)Cc1nc2ccccc2s1 45236339 343271612 /nfs/dbraw/zinc/27/16/12/343271612.db2.gz 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/nfs/dbraw/zinc/27/65/33/343276533.db2.gz LKJMBOUHXORDCE-UHFFFAOYSA-N 0 0 158.204 2.385 50 0 AEAARN CCc1nc2c(s1)[C@H](O)CCC2 50330894 343281722 /nfs/dbraw/zinc/28/17/22/343281722.db2.gz LNKIPKMIUUOOLW-SSDOTTSWSA-N 0 0 183.276 2.075 50 0 AEAARN CCc1nc2c(s1)[C@@H](O)CCC2 50330895 343281823 /nfs/dbraw/zinc/28/18/23/343281823.db2.gz LNKIPKMIUUOOLW-ZETCQYMHSA-N 0 0 183.276 2.075 50 0 AEAARN O=C(Cc1ccc(F)cc1F)C1CC1 50885674 343286836 /nfs/dbraw/zinc/28/68/36/343286836.db2.gz UKRZQYWMQREIPI-UHFFFAOYSA-N 0 0 196.196 2.486 50 0 AEAARN Cc1cccnc1NCC(F)(F)F 51040869 343288211 /nfs/dbraw/zinc/28/82/11/343288211.db2.gz DADIFWWQUBOKIO-UHFFFAOYSA-N 0 0 190.168 2.364 50 0 in-vitro AEAARN Cc1nc(-c2ccc(Cl)s2)n[nH]1 51172471 343289194 /nfs/dbraw/zinc/28/91/94/343289194.db2.gz QETQVXZNRAJSIM-UHFFFAOYSA-N 0 0 199.666 2.495 50 0 AEAARN Cc1cc(Cl)cc2[nH]c(=O)oc12 52066125 343299545 /nfs/dbraw/zinc/29/95/45/343299545.db2.gz WBBSTFQOSDNXDO-UHFFFAOYSA-N 0 0 183.594 2.083 50 0 in-vitro AEAARN CCC(=O)c1cc(F)cc(F)c1O 52068537 343299564 /nfs/dbraw/zinc/29/95/64/343299564.db2.gz GUPJLACSNGFICA-UHFFFAOYSA-N 0 0 186.157 2.263 50 0 AEAARN Cc1cc(Cl)cc2nc(N)oc12 52066065 343299716 /nfs/dbraw/zinc/29/97/16/343299716.db2.gz GJFBSBJBPSHPJC-UHFFFAOYSA-N 0 0 182.610 2.372 50 0 in-vitro AEAARN Cc1cc(N(C)C(C)C)nc(Cl)n1 52814205 343307362 /nfs/dbraw/zinc/30/73/62/343307362.db2.gz PMBHDVWMJSUXPY-UHFFFAOYSA-N 0 0 199.685 2.283 50 0 AEAARN Cc1cc(NC2CC2)nc(Cl)n1 52814228 343307429 /nfs/dbraw/zinc/30/74/29/343307429.db2.gz UVTADUQYEZQCAM-UHFFFAOYSA-N 0 0 183.642 2.013 50 0 in-vitro AEAARN Cc1cccc(CNc2cccnn2)c1 52830857 343307805 /nfs/dbraw/zinc/30/78/05/343307805.db2.gz LDKOJOAHPXILGG-UHFFFAOYSA-N 0 0 199.257 2.397 50 0 AEAARN Cc1ccc(F)c(-c2cc(N)n[nH]2)c1 52983551 343311879 /nfs/dbraw/zinc/31/18/79/343311879.db2.gz MDRGBIBAWNHZJB-UHFFFAOYSA-N 0 0 191.209 2.106 50 0 in-vitro AEAARN CC(C)OCCC(=O)C(C)C 53765213 343316445 /nfs/dbraw/zinc/31/64/45/343316445.db2.gz ASDZLGWXWPBDSN-UHFFFAOYSA-N 0 0 158.241 2.027 50 0 in-vitro AEAARN Cc1cc(Cl)c2c(c1)C(=O)CO2 54348716 343321800 /nfs/dbraw/zinc/32/18/00/343321800.db2.gz TTWBRSXCYFWVFJ-UHFFFAOYSA-N 0 0 182.606 2.224 50 0 AEAARN CCC(CC)n1nc(N)cc1C 54404750 343323330 /nfs/dbraw/zinc/32/33/30/343323330.db2.gz XHIGIHCQYVCHOF-UHFFFAOYSA-N 0 0 167.256 2.135 50 0 in-vitro AEAARN Cc1cc(N)nn1C1CCCCC1 54404751 343323384 /nfs/dbraw/zinc/32/33/84/343323384.db2.gz FVFCPUBBBIDWEJ-UHFFFAOYSA-N 0 0 179.267 2.279 50 0 in-vitro AEAARN Cc1ccc(-n2nc(N)cc2C)cc1 54404731 343323406 /nfs/dbraw/zinc/32/34/06/343323406.db2.gz RCTWHQCHWFMGQL-UHFFFAOYSA-N 0 0 187.246 2.071 50 0 in-vitro AEAARN Cc1cn(C2CCCCC2)nc1N 54404876 343323768 /nfs/dbraw/zinc/32/37/68/343323768.db2.gz WSBHQXLWXOJBLD-UHFFFAOYSA-N 0 0 179.267 2.279 50 0 in-vitro AEAARN CSCc1nc(C)cc(Cl)n1 54494278 343324954 /nfs/dbraw/zinc/32/49/54/343324954.db2.gz XOBZBDHJTMLJMB-UHFFFAOYSA-N 0 0 188.683 2.301 50 0 AEAARN CC(C)[C@H]1CCc2nc(N)sc2C1 54554427 343325754 /nfs/dbraw/zinc/32/57/54/343325754.db2.gz YEWYUIHXSURGCG-ZETCQYMHSA-N 0 0 196.319 2.486 50 0 AEAARN C[C@H]1CCc2nnc(Cl)cc2C1 54930908 343331164 /nfs/dbraw/zinc/33/11/64/343331164.db2.gz JUIICKYDIBJHSR-LURJTMIESA-N 0 0 182.654 2.255 50 0 AEAARN CCc1nnc(Cl)cc1C 54930936 343331347 /nfs/dbraw/zinc/33/13/47/343331347.db2.gz ANSRVOCQAGWFJL-UHFFFAOYSA-N 0 0 156.616 2.001 50 0 AEAARN CC(C)c1nc(Br)c[nH]1 54957034 343332083 /nfs/dbraw/zinc/33/20/83/343332083.db2.gz QAXBJSJPKAAQRJ-UHFFFAOYSA-N 0 0 189.056 2.296 50 0 in-vitro AEAARN CCc1ccc(OC)cc1 54962143 343332565 /nfs/dbraw/zinc/33/25/65/343332565.db2.gz HDNRAPAFJLXKBV-UHFFFAOYSA-N 0 0 136.194 2.258 50 0 AEAARN C[C@H]1CC=CCC1 54962152 343332600 /nfs/dbraw/zinc/33/26/00/343332600.db2.gz FSWCCQWDVGZMRD-ZETCQYMHSA-N 0 0 96.173 2.363 50 0 AEAARN Cc1cc(F)ccc1[C@H](C)O 55202056 343334841 /nfs/dbraw/zinc/33/48/41/343334841.db2.gz OOZVPOAUVOHRHX-ZETCQYMHSA-N 0 0 154.184 2.187 50 0 AEAARN CC1(c2ccccc2)CC(=O)C1 57218711 343336584 /nfs/dbraw/zinc/33/65/84/343336584.db2.gz NBKYQUHYCYKGAQ-UHFFFAOYSA-N 0 0 160.216 2.307 50 0 in-vitro AEAARN Cc1nc2c(Cl)cccc2n1O 57218668 343336748 /nfs/dbraw/zinc/33/67/48/343336748.db2.gz ZTWYMMHUJXBQAT-UHFFFAOYSA-N 0 0 182.610 2.235 50 0 in-vitro AEAARN CCc1ccc(CCC(=O)OC)cc1 57488583 343337786 /nfs/dbraw/zinc/33/77/86/343337786.db2.gz FDRQDGOJOAHAMH-UHFFFAOYSA-N 0 0 192.258 2.355 50 0 in-vitro AEAARN CC1(C)CNc2ccccc2N1 57923044 343338079 /nfs/dbraw/zinc/33/80/79/343338079.db2.gz MESWFJSLPLHJQL-UHFFFAOYSA-N 0 0 162.236 2.303 50 0 in-vitro AEAARN CCC(=O)N(C)CCc1ccccc1 57994417 343338336 /nfs/dbraw/zinc/33/83/36/343338336.db2.gz PQXPPEANCUGPFB-UHFFFAOYSA-N 0 0 191.274 2.098 50 0 AEAARN C/C=C(/C)CC 57989981 343338426 /nfs/dbraw/zinc/33/84/26/343338426.db2.gz BEQGRRJLJLVQAQ-XQRVVYSFSA-N 0 0 84.162 2.363 50 0 AEAARN CC(C)Sc1nnc(C(C)C)[nH]1 58014739 343338463 /nfs/dbraw/zinc/33/84/63/343338463.db2.gz OHWREEHTBMPYBL-UHFFFAOYSA-N 0 0 185.296 2.429 50 0 AEAARN C[C@H]1CNc2cc(F)ccc2O1 58235115 343339015 /nfs/dbraw/zinc/33/90/15/343339015.db2.gz AMTHYOLDKMTOCX-LURJTMIESA-N 0 0 167.183 2.019 50 0 AEAARN CCC(=O)N[C@H](C)CCc1ccco1 58280856 343339098 /nfs/dbraw/zinc/33/90/98/343339098.db2.gz NJLUEOSEXYCNBU-SECBINFHSA-N 0 0 195.262 2.127 50 0 AEAARN CN(C(=O)C1CC1)C1CCCCC1 58290886 343339425 /nfs/dbraw/zinc/33/94/25/343339425.db2.gz CZMJABWPDTXLLV-UHFFFAOYSA-N 0 0 181.279 2.188 50 0 AEAARN Cc1cccc(C(=O)N(C)C)c1C 58378470 343339461 /nfs/dbraw/zinc/33/94/61/343339461.db2.gz KJFNIMLMIUNQSJ-UHFFFAOYSA-N 0 0 177.247 2.005 50 0 AEAARN C[C@H](C1CC1)N(C)C(=O)C1CCCC1 58307768 343339468 /nfs/dbraw/zinc/33/94/68/343339468.db2.gz RDTIJFNEEDBBLU-SECBINFHSA-N 0 0 195.306 2.434 50 0 AEAARN CCc1sc(C(=O)N(C)C)cc1C 58307759 343339743 /nfs/dbraw/zinc/33/97/43/343339743.db2.gz CPPFDDLHBVNLQX-UHFFFAOYSA-N 0 0 197.303 2.321 50 0 AEAARN CCCC(=O)NOCc1ccccc1 58369220 343339796 /nfs/dbraw/zinc/33/97/96/343339796.db2.gz CZRZGHLNUUOGNL-UHFFFAOYSA-N 0 0 193.246 2.035 50 0 AEAARN CC(C)n1ccnc1Br 58520771 343340335 /nfs/dbraw/zinc/34/03/35/343340335.db2.gz LVAQXLDPMMNMRH-UHFFFAOYSA-N 0 0 189.056 2.227 50 0 in-vitro AEAARN Cc1ccc(-c2cc(C=O)on2)cc1 58520586 343340358 /nfs/dbraw/zinc/34/03/58/343340358.db2.gz YPCDZALYMSPPKS-UHFFFAOYSA-N 0 0 187.198 2.463 50 0 AEAARN Cc1ccccc1-c1cc(CO)on1 58520806 343340382 /nfs/dbraw/zinc/34/03/82/343340382.db2.gz BQNUCDAEKSZWEE-UHFFFAOYSA-N 0 0 189.214 2.142 50 0 in-vitro AEAARN Cc1ccc(CO)c2cccnc12 58836658 343341453 /nfs/dbraw/zinc/34/14/53/343341453.db2.gz ZDZBCAXDZRABLB-UHFFFAOYSA-N 0 0 173.215 2.036 50 0 AEAARN CCC(CC)NC(=O)C(C)(C)C 59014343 343341520 /nfs/dbraw/zinc/34/15/20/343341520.db2.gz NZXHBOUGYJNLGY-UHFFFAOYSA-N 0 0 171.284 2.337 50 0 AEAARN Cc1cc(Cl)cc(C=O)c1N 59058537 343341964 /nfs/dbraw/zinc/34/19/64/343341964.db2.gz AHJCJCBRHZCQQG-UHFFFAOYSA-N 0 0 169.611 2.043 50 0 AEAARN CCC(C)(C)NC(=O)C(C)(C)C 59133006 343342058 /nfs/dbraw/zinc/34/20/58/343342058.db2.gz AIPXELVYKMOYHC-UHFFFAOYSA-N 0 0 171.284 2.337 50 0 AEAARN C[C@H]1CCN(C)c2ccccc2N1 59102339 343342188 /nfs/dbraw/zinc/34/21/88/343342188.db2.gz AGABNIRAYIUGKB-VIFPVBQESA-N 0 0 176.263 2.327 50 0 in-vitro AEAARN Cc1cc2c(N)cccc2[nH]1 59199953 343343124 /nfs/dbraw/zinc/34/31/24/343343124.db2.gz AFDSHAHBYKPZHN-UHFFFAOYSA-N 0 0 146.193 2.059 50 0 in-vitro AEAARN CCc1cccc(N)c1CC 59235000 343343401 /nfs/dbraw/zinc/34/34/01/343343401.db2.gz NBKTWPJEIBKCIB-UHFFFAOYSA-N 0 0 149.237 2.394 50 0 in-vitro AEAARN CCC(=O)c1ccc(C(=O)OC)cc1 59258092 343343657 /nfs/dbraw/zinc/34/36/57/343343657.db2.gz HJFQWZCJVDZOOO-UHFFFAOYSA-N 0 0 192.214 2.066 50 0 AEAARN CCc1nc(Cl)ncc1C 59270581 343343785 /nfs/dbraw/zinc/34/37/85/343343785.db2.gz KZVIHMGIQQVEAX-UHFFFAOYSA-N 0 0 156.616 2.001 50 0 in-vitro AEAARN Cc1nc(Cl)ncc1Cl 59268666 343343786 /nfs/dbraw/zinc/34/37/86/343343786.db2.gz NQQBBTQLATUFBF-UHFFFAOYSA-N 0 0 163.007 2.092 50 0 in-vitro AEAARN Cc1cccc(-c2c[nH]cn2)c1 59356275 343343955 /nfs/dbraw/zinc/34/39/55/343343955.db2.gz LJSOGDSGNLJAQX-UHFFFAOYSA-N 0 0 158.204 2.385 50 0 AEAARN CCC(=O)N1c2ccccc2C[C@H]1C 59344854 343344092 /nfs/dbraw/zinc/34/40/92/343344092.db2.gz KKCFSVPLGGTSCY-SECBINFHSA-N 0 0 189.258 2.374 50 0 AEAARN C[C@H](F)CC(F)(F)F 59336387 343344110 /nfs/dbraw/zinc/34/41/10/343344110.db2.gz DFLXFUYFWQZKGT-VKHMYHEASA-N 0 0 130.084 2.297 50 0 in-vitro AEAARN O=c1cc(Cl)c2ccc(O)cc2o1 59445766 343344705 /nfs/dbraw/zinc/34/47/05/343344705.db2.gz MOFQRCFWIYGXAM-UHFFFAOYSA-N 0 0 196.589 2.152 50 0 AEAARN Cc1nnc(-c2ccccc2F)o1 59488126 343344969 /nfs/dbraw/zinc/34/49/69/343344969.db2.gz PWMZJXPHADCOBS-UHFFFAOYSA-N 0 0 178.166 2.184 50 0 in-vitro AEAARN CCCC[S@](=O)c1ccc(O)cc1 59496458 343345077 /nfs/dbraw/zinc/34/50/77/343345077.db2.gz ZMPPKOROMAJWLI-CYBMUJFWSA-N 0 0 198.287 2.300 50 0 AEAARN CC(C)c1nc2ccccc2c(=O)o1 59453150 343345081 /nfs/dbraw/zinc/34/50/81/343345081.db2.gz LBJORARPTAMYBO-UHFFFAOYSA-N 0 0 189.214 2.311 50 0 AEAARN Cc1c[nH]c2c(N)cccc12 59608059 343346133 /nfs/dbraw/zinc/34/61/33/343346133.db2.gz XAFNYUFKUVBRPL-UHFFFAOYSA-N 0 0 146.193 2.059 50 0 in-vitro AEAARN O=Cc1nc(-c2ccccn2)cs1 59675656 343346928 /nfs/dbraw/zinc/34/69/28/343346928.db2.gz AIWWZCLZWAVWKW-UHFFFAOYSA-N 0 0 190.227 2.018 50 0 AEAARN Cc1c(O)ccc2c1CCCC2=O 59698862 343347120 /nfs/dbraw/zinc/34/71/20/343347120.db2.gz WBJBMZIBUAYYPG-UHFFFAOYSA-N 0 0 176.215 2.220 50 0 AEAARN COC(=O)C1CC(c2ccccc2)C1 59844092 343348024 /nfs/dbraw/zinc/34/80/24/343348024.db2.gz VAANZIVYEOBLPM-UHFFFAOYSA-N 0 0 190.242 2.353 50 0 AEAARN CC[C@H](C)c1cc(N)ccc1O 59914577 343348555 /nfs/dbraw/zinc/34/85/55/343348555.db2.gz JUSBZKRCCQLICT-ZETCQYMHSA-N 0 0 165.236 2.488 50 0 AEAARN Clc1ccc2c(c1)C=NCC2 59911292 343348582 /nfs/dbraw/zinc/34/85/82/343348582.db2.gz QVPMZULEYMEMKH-UHFFFAOYSA-N 0 0 165.623 2.315 50 0 AEAARN CC[C@@H](C)c1cc(N)ccc1O 59914575 343348693 /nfs/dbraw/zinc/34/86/93/343348693.db2.gz JUSBZKRCCQLICT-SSDOTTSWSA-N 0 0 165.236 2.488 50 0 AEAARN CNC(=O)Oc1cccc(C)c1C 59899214 343348697 /nfs/dbraw/zinc/34/86/97/343348697.db2.gz NGTKZTOGMAOTRP-UHFFFAOYSA-N 0 0 179.219 2.022 50 0 AEAARN CCCCCc1ncc[nH]1 60148633 343351067 /nfs/dbraw/zinc/35/10/67/343351067.db2.gz CHZUJMWAUOTJFG-UHFFFAOYSA-N 0 0 138.214 2.142 50 0 AEAARN Cc1cc(N(C)C)c(C)cc1N(C)C 60108154 343351169 /nfs/dbraw/zinc/35/11/69/343351169.db2.gz ALGFFTTZNPRGNM-UHFFFAOYSA-N 0 0 192.306 2.435 50 0 AEAARN CCc1ccc(F)c(O)c1 60248651 343352123 /nfs/dbraw/zinc/35/21/23/343352123.db2.gz MHGSGAMJZBVTNG-UHFFFAOYSA-N 0 0 140.157 2.094 50 0 AEAARN CCOc1cccc(Cl)c1N 60264528 343352988 /nfs/dbraw/zinc/35/29/88/343352988.db2.gz HKZCDUWEZAWMSR-UHFFFAOYSA-N 0 0 171.627 2.321 50 0 AEAARN CC(C)[C@H]1CCCC1=O 60710759 343354269 /nfs/dbraw/zinc/35/42/69/343354269.db2.gz RKZBBVUTJFJAJR-SSDOTTSWSA-N 0 0 126.199 2.012 50 0 in-vitro AEAARN CC(C)[C@@H]1CCCC1=O 60710755 343354351 /nfs/dbraw/zinc/35/43/51/343354351.db2.gz RKZBBVUTJFJAJR-ZETCQYMHSA-N 0 0 126.199 2.012 50 0 in-vitro AEAARN C[C@H]1CCc2nc(C=O)sc2C1 61798409 343363550 /nfs/dbraw/zinc/36/35/50/343363550.db2.gz NEIWVXBOWGZVAZ-LURJTMIESA-N 0 0 181.260 2.080 50 0 in-vitro AEAARN Cc1cc2c(C)ccc(C)c2[nH]c1=O 61997523 343369407 /nfs/dbraw/zinc/36/94/07/343369407.db2.gz PBBGPYXWOZTEAC-UHFFFAOYSA-N 0 0 187.242 2.453 50 0 AEAARN Cc1cc2cc(C)c(=O)[nH]c2cc1C 61997521 343369485 /nfs/dbraw/zinc/36/94/85/343369485.db2.gz FZHZFMRSFCPKTK-UHFFFAOYSA-N 0 0 187.242 2.453 50 0 AEAARN Cc1nc2c(F)cc(F)cc2[nH]1 62152739 343371850 /nfs/dbraw/zinc/37/18/50/343371850.db2.gz ABQYTBKFUCHTOG-UHFFFAOYSA-N 0 0 168.146 2.150 50 0 in-vitro AEAARN CCc1ccc2[nH]cnc2c1 62152740 343371856 /nfs/dbraw/zinc/37/18/56/343371856.db2.gz LKXXWIRKYZPMMS-UHFFFAOYSA-N 0 0 146.193 2.125 50 0 AEAARN O=C(c1ccccc1)c1cscn1 62354407 343374062 /nfs/dbraw/zinc/37/40/62/343374062.db2.gz AMCLLNBFQNCVJN-UHFFFAOYSA-N 0 0 189.239 2.374 50 0 AEAARN CCc1nc2cc(N)cc(C)c2o1 62498612 343374223 /nfs/dbraw/zinc/37/42/23/343374223.db2.gz JDRGPFALIICGPT-UHFFFAOYSA-N 0 0 176.219 2.281 50 0 AEAARN Cc1cc2nc(N)oc2cc1Cl 62520256 343374242 /nfs/dbraw/zinc/37/42/42/343374242.db2.gz ZFDXBWWRLPZYKA-UHFFFAOYSA-N 0 0 182.610 2.372 50 0 AEAARN C[C@H]1CNc2cccc(F)c2O1 62498552 343374281 /nfs/dbraw/zinc/37/42/81/343374281.db2.gz RFIWEHRGSCISHJ-LURJTMIESA-N 0 0 167.183 2.019 50 0 in-vitro AEAARN Cc1ccc(C)c2oc(N)nc12 62498497 343374287 /nfs/dbraw/zinc/37/42/87/343374287.db2.gz IGPKXXVDZMFXCB-UHFFFAOYSA-N 0 0 162.192 2.027 50 0 AEAARN Cc1cc(C)c2c(c1)NCCO2 62498513 343374324 /nfs/dbraw/zinc/37/43/24/343374324.db2.gz HOZBUSLWBZQCSC-UHFFFAOYSA-N 0 0 163.220 2.108 50 0 AEAARN Cc1cc2ocnc2c(C)c1N 62498492 343374347 /nfs/dbraw/zinc/37/43/47/343374347.db2.gz AFSWPPJSEIOBJP-UHFFFAOYSA-N 0 0 162.192 2.027 50 0 AEAARN Cc1ccc2[nH]ncc(=S)c2c1 62701989 343377176 /nfs/dbraw/zinc/37/71/76/343377176.db2.gz NCLAOOPSBHWXIQ-UHFFFAOYSA-N 0 0 176.244 2.227 50 0 AEAARN Cc1ccc(-c2ccc(N)nc2)cn1 62948306 343387399 /nfs/dbraw/zinc/38/73/99/343387399.db2.gz PHBAFJUAPZSVHE-UHFFFAOYSA-N 0 0 185.230 2.034 50 0 in-vitro AEAARN Cc1ccc([C@@H]2CCCC[C@@H]2O)cn1 62950539 343387758 /nfs/dbraw/zinc/38/77/58/343387758.db2.gz QPFDXEBJHGELBE-RYUDHWBXSA-N 0 0 191.274 2.409 50 0 AEAARN Cc1ccc(-c2[nH]nc(N)c2F)cc1 63110816 343402889 /nfs/dbraw/zinc/40/28/89/343402889.db2.gz ISSAHIMPNLZKGI-UHFFFAOYSA-N 0 0 191.209 2.106 50 0 AEAARN C[C@H](O)[C@H]1CCCc2ccccc21 63157511 343403329 /nfs/dbraw/zinc/40/33/29/343403329.db2.gz RJBQWCZPSDVJOX-GXSJLCMTSA-N 0 0 176.259 2.487 50 0 in-vitro AEAARN C[C@H](O)[C@@H]1CCCc2ccccc21 63157509 343403635 /nfs/dbraw/zinc/40/36/35/343403635.db2.gz RJBQWCZPSDVJOX-ONGXEEELSA-N 0 0 176.259 2.487 50 0 in-vitro AEAARN Cc1nc(Cl)c2occc2n1 64033915 343406918 /nfs/dbraw/zinc/40/69/18/343406918.db2.gz MPVLBSMISKCDFA-UHFFFAOYSA-N 0 0 168.583 2.185 50 0 in-vitro AEAARN CC(C)OC(F)(F)C(F)F 64370212 343407598 /nfs/dbraw/zinc/40/75/98/343407598.db2.gz AIPBKZUVKDTCOC-UHFFFAOYSA-N 0 0 160.110 2.269 50 0 in-vitro AEAARN Cc1ncc(Cl)cc1F 65337586 343408185 /nfs/dbraw/zinc/40/81/85/343408185.db2.gz QMCMUNDFHKSQPX-UHFFFAOYSA-N 0 0 145.564 2.183 50 0 in-vitro AEAARN CNC(=O)/C=C/c1ccc(C)cc1C 65612709 343408216 /nfs/dbraw/zinc/40/82/16/343408216.db2.gz ZZUGSSTVENKVPM-VOTSOKGWSA-N 0 0 189.258 2.063 50 0 AEAARN Cc1ccoc1C(=O)N[C@@H](C)C1CC1 65515779 343408272 /nfs/dbraw/zinc/40/82/72/343408272.db2.gz GUFCATIZZJKJEX-QMMMGPOBSA-N 0 0 193.246 2.116 50 0 AEAARN CCc1ccccc1F 65356443 343408332 /nfs/dbraw/zinc/40/83/32/343408332.db2.gz LMWWLNKVUIHGBR-UHFFFAOYSA-N 0 0 124.158 2.388 50 0 in-vitro AEAARN CNC(=O)c1cc(SC)ccc1C 65592776 343408535 /nfs/dbraw/zinc/40/85/35/343408535.db2.gz UHEDLEGKRUZENV-UHFFFAOYSA-N 0 0 195.287 2.077 50 0 AEAARN Cc1ccoc1C(=O)N[C@H](C)C1CC1 65515781 343408569 /nfs/dbraw/zinc/40/85/69/343408569.db2.gz GUFCATIZZJKJEX-MRVPVSSYSA-N 0 0 193.246 2.116 50 0 AEAARN Cc1cc(C)c2[nH]c(=O)ccc2c1 65337238 343408573 /nfs/dbraw/zinc/40/85/73/343408573.db2.gz XZUCGWFQXJFKRF-UHFFFAOYSA-N 0 0 173.215 2.145 50 0 AEAARN C[C@H]1CN1C(=O)OCc1ccccc1 66055270 343408818 /nfs/dbraw/zinc/40/88/18/343408818.db2.gz LUBRSMFTXSITMJ-QHGLUPRGSA-N 0 0 191.230 2.027 50 0 AEAARN Cc1c(F)cnc2[nH]ccc12 66054255 343408850 /nfs/dbraw/zinc/40/88/50/343408850.db2.gz VUPPZIXSDNWZIT-UHFFFAOYSA-N 0 0 150.156 2.010 50 0 in-vitro AEAARN CC1(C)C(=O)Nc2c(F)cccc21 66055167 343408880 /nfs/dbraw/zinc/40/88/80/343408880.db2.gz SPKDBPUOKLXGPF-UHFFFAOYSA-N 0 0 179.194 2.055 50 0 AEAARN CCC(=O)c1ccc(O)cc1C 66079879 343408970 /nfs/dbraw/zinc/40/89/70/343408970.db2.gz TXYWGKPTJLYTSI-UHFFFAOYSA-N 0 0 164.204 2.293 50 0 in-vitro AEAARN Cc1ccc2cc(F)cnc2n1 66054214 343409052 /nfs/dbraw/zinc/40/90/52/343409052.db2.gz BQKLPGCRWIERKP-UHFFFAOYSA-N 0 0 162.167 2.077 50 0 in-vitro AEAARN CN(C)c1cccc(C(F)(F)F)n1 66318995 343409355 /nfs/dbraw/zinc/40/93/55/343409355.db2.gz ZWIMUDVIHGISKX-UHFFFAOYSA-N 0 0 190.168 2.166 50 0 AEAARN Cc1cc(Br)cnc1C 66327927 343409826 /nfs/dbraw/zinc/40/98/26/343409826.db2.gz PVWAMZCIAHXKJP-UHFFFAOYSA-N 0 0 186.052 2.461 50 0 in-vitro AEAARN CCc1cc(Cl)nnc1Cl 66327946 343409830 /nfs/dbraw/zinc/40/98/30/343409830.db2.gz YKUMFVUOUWBXTB-UHFFFAOYSA-N 0 0 177.034 2.346 50 0 in-vitro AEAARN Cc1cnc(NC2CC2)nc1Cl 66322952 343409967 /nfs/dbraw/zinc/40/99/67/343409967.db2.gz LNOOZMFJBNCHFY-UHFFFAOYSA-N 0 0 183.642 2.013 50 0 in-vitro AEAARN Cc1nc2cc(N)c(C)cc2s1 66345678 343410283 /nfs/dbraw/zinc/41/02/83/343410283.db2.gz UNMHKVQRNMMFOY-UHFFFAOYSA-N 0 0 178.260 2.495 50 0 AEAARN CC(F)(F)c1ccc(N)cc1 67172022 343410431 /nfs/dbraw/zinc/41/04/31/343410431.db2.gz IHKSZIKBHBCDBK-UHFFFAOYSA-N 0 0 157.163 2.381 50 0 AEAARN Cc1noc(-c2ccc[nH]c2=S)n1 67172461 343410433 /nfs/dbraw/zinc/41/04/33/343410433.db2.gz CERYQFXHZFTJCH-UHFFFAOYSA-N 0 0 193.231 2.103 50 0 AEAARN CCCC[C@@H](N)C(F)(F)F 67794480 343410723 /nfs/dbraw/zinc/41/07/23/343410723.db2.gz XRRYXZXWFBPGEJ-RXMQYKEDSA-N 0 0 155.163 2.066 50 0 AEAARN CC(C)n1nccc1Br 67425110 343410785 /nfs/dbraw/zinc/41/07/85/343410785.db2.gz OJWILTQCUWTJSI-UHFFFAOYSA-N 0 0 189.056 2.227 50 0 in-vitro AEAARN Cc1cc(F)c(Cl)cc1N 67794470 343410903 /nfs/dbraw/zinc/41/09/03/343410903.db2.gz GWAAJYJYOSSNRC-UHFFFAOYSA-N 0 0 159.591 2.370 50 0 AEAARN C[C@H](O)c1c(Cl)nc2ccccn12 68575267 343411113 /nfs/dbraw/zinc/41/11/13/343411113.db2.gz MFKWBQKSSHBRSN-LURJTMIESA-N 0 0 196.637 2.041 50 0 in-vitro AEAARN Cc1ccc(C(=O)C2CC2)c(N)c1 67802454 343411319 /nfs/dbraw/zinc/41/13/19/343411319.db2.gz VOFSABPHMBMIJN-UHFFFAOYSA-N 0 0 175.231 2.170 50 0 AEAARN CC(C)Oc1c(N)cccc1F 67800859 343411324 /nfs/dbraw/zinc/41/13/24/343411324.db2.gz ZSUBLRJSOGCSLF-UHFFFAOYSA-N 0 0 169.199 2.195 50 0 AEAARN Cc1nc(-c2ccc3cc[nH]c3c2)n[nH]1 67833715 343411333 /nfs/dbraw/zinc/41/13/33/343411333.db2.gz YJXXSMKTPABOME-UHFFFAOYSA-N 0 0 198.229 2.261 50 0 AEAARN CN1CCCNc2ccc(F)cc21 68576760 343411716 /nfs/dbraw/zinc/41/17/16/343411716.db2.gz QGEORXAKNXBRQA-UHFFFAOYSA-N 0 0 180.226 2.078 50 0 in-vitro AEAARN Cc1cnn(-c2ccnc(Cl)c2)c1 68577314 343411774 /nfs/dbraw/zinc/41/17/74/343411774.db2.gz DFCOBHSRCIIZQG-UHFFFAOYSA-N 0 0 193.637 2.229 50 0 in-vitro AEAARN Cc1ccc2c(c1C)C(=O)CCO2 68576703 343411825 /nfs/dbraw/zinc/41/18/25/343411825.db2.gz XHHYWVTVTKSSSE-UHFFFAOYSA-N 0 0 176.215 2.269 50 0 in-vitro AEAARN CC(C)n1cc2cc(N)ccc2n1 68590604 343412185 /nfs/dbraw/zinc/41/21/85/343412185.db2.gz ALWLMJRVJCGMMT-UHFFFAOYSA-N 0 0 175.235 2.199 50 0 in-vitro AEAARN Cc1ccc(Cn2ccccc2=O)cc1 69383950 343425303 /nfs/dbraw/zinc/42/53/03/343425303.db2.gz HILNDYIXLVANLC-UHFFFAOYSA-N 0 0 199.253 2.205 50 0 AEAARN C[C@H](O)c1cccc(F)c1F 69630104 343428715 /nfs/dbraw/zinc/42/87/15/343428715.db2.gz IWMIWBJLOWDKSQ-YFKPBYRVSA-N 0 0 158.147 2.018 50 0 in-vitro AEAARN Cc1ccc([C@H]2C[C@H](O)CCO2)cc1 69850647 343448364 /nfs/dbraw/zinc/44/83/64/343448364.db2.gz GYILWGJBECAIGJ-VXGBXAGGSA-N 0 0 192.258 2.207 50 0 in-vitro AEAARN Cc1ccc([C@H]2C[C@@H](O)CCO2)cc1 69850650 343448532 /nfs/dbraw/zinc/44/85/32/343448532.db2.gz GYILWGJBECAIGJ-NWDGAFQWSA-N 0 0 192.258 2.207 50 0 in-vitro AEAARN OCc1ccc(F)c2ccccc12 69900646 343454873 /nfs/dbraw/zinc/45/48/73/343454873.db2.gz VUBALBHXIXXZTQ-UHFFFAOYSA-N 0 0 176.190 2.471 50 0 AEAARN CC(C)c1cc(Cl)cnc1N 69943687 343458610 /nfs/dbraw/zinc/45/86/10/343458610.db2.gz LUDLKTOMAGJVRK-UHFFFAOYSA-N 0 0 170.643 2.441 50 0 AEAARN CC(C)OC(=O)c1cccnc1Cl 70166344 343476645 /nfs/dbraw/zinc/47/66/45/343476645.db2.gz KNKVAUDQVGHCSM-UHFFFAOYSA-N 0 0 199.637 2.300 50 0 in-vitro AEAARN CCCNC(=O)c1c(F)cccc1F 70187185 343477697 /nfs/dbraw/zinc/47/76/97/343477697.db2.gz FQJJVVFFBVXNLI-UHFFFAOYSA-N 0 0 199.200 2.105 50 0 AEAARN CC(=O)N1CCCc2cc(C)ccc21 70218382 343479562 /nfs/dbraw/zinc/47/95/62/343479562.db2.gz XIXZGBIBIPFBEJ-UHFFFAOYSA-N 0 0 189.258 2.294 50 0 AEAARN CCc1ccc(/C=C/CO)cc1 70452918 343487641 /nfs/dbraw/zinc/48/76/41/343487641.db2.gz YHTRWYSKMHZKOT-ONEGZZNKSA-N 0 0 162.232 2.255 50 0 in-vitro AEAARN C[C@H]1CCC[C@@H](CCO)C1 70567365 343493228 /nfs/dbraw/zinc/49/32/28/343493228.db2.gz IENBTXGZXJUUMG-IUCAKERBSA-N 0 0 142.242 2.195 50 0 in-vitro AEAARN C[C@H]1CCC[C@H](CCO)C1 70567363 343493461 /nfs/dbraw/zinc/49/34/61/343493461.db2.gz IENBTXGZXJUUMG-DTWKUNHWSA-N 0 0 142.242 2.195 50 0 in-vitro AEAARN Cc1coc(-c2cccc(N)c2)n1 70622234 343505849 /nfs/dbraw/zinc/50/58/49/343505849.db2.gz LSVNEULSHINZKC-UHFFFAOYSA-N 0 0 174.203 2.232 50 0 AEAARN CC1(C)CCC(C)(O)CC1 70654549 343520368 /nfs/dbraw/zinc/52/03/68/343520368.db2.gz QXHUHSXYYKIAGS-UHFFFAOYSA-N 0 0 142.242 2.338 50 0 in-vitro AEAARN CC1(C)CCc2nc(C=O)sc2C1 70655012 343520715 /nfs/dbraw/zinc/52/07/15/343520715.db2.gz LSYLNLXNKTVDQH-UHFFFAOYSA-N 0 0 195.287 2.471 50 0 AEAARN CC1(C)CCc2nc(CO)sc2C1 70655016 343520757 /nfs/dbraw/zinc/52/07/57/343520757.db2.gz UKBIPTGYBYOBQV-UHFFFAOYSA-N 0 0 197.303 2.150 50 0 AEAARN CC1(C)CCC[C@@](C)(O)C1 70684245 343524247 /nfs/dbraw/zinc/52/42/47/343524247.db2.gz VXLSPNSOTHEATG-SECBINFHSA-N 0 0 142.242 2.338 50 0 in-vitro AEAARN O=C1CC[C@@H](c2cncc(F)c2)C1 70738107 343527727 /nfs/dbraw/zinc/52/77/27/343527727.db2.gz WFGPIEWLJXUTNQ-SSDOTTSWSA-N 0 0 179.194 2.057 50 0 AEAARN O=C1CC[C@H](c2cncc(F)c2)C1 70738108 343527743 /nfs/dbraw/zinc/52/77/43/343527743.db2.gz WFGPIEWLJXUTNQ-ZETCQYMHSA-N 0 0 179.194 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endogenous,in-man AEAARN CC(C)CNC(=O)c1ccccc1F 29728 351268299 /nfs/dbraw/zinc/26/82/99/351268299.db2.gz MJQFYCQZAQWCAS-UHFFFAOYSA-N 0 0 195.237 2.212 50 0 AEAARN CC(C)CNC(=O)Cc1ccccc1 29276 351268480 /nfs/dbraw/zinc/26/84/80/351268480.db2.gz CZMUPZDWASDNHR-UHFFFAOYSA-N 0 0 191.274 2.001 50 0 biogenic AEAARN c1csc(-c2cc3[nH]ccn3n2)c1 4424 351268542 /nfs/dbraw/zinc/26/85/42/351268542.db2.gz SNQIGJUEHBRFIM-UHFFFAOYSA-N 0 0 189.243 2.391 50 0 AEAARN c1cc(-c2ccncc2)ccn1 43467 351268569 /nfs/dbraw/zinc/26/85/69/351268569.db2.gz MWVTWFVJZLCBMC-UHFFFAOYSA-N 0 0 156.188 2.144 50 0 in-vitro AEAARN CCOc1ccccc1NC(C)=O 30083 351268592 /nfs/dbraw/zinc/26/85/92/351268592.db2.gz SQRTWLGWCOJOTO-UHFFFAOYSA-N 0 0 179.219 2.044 50 0 AEAARN CC(C)CNC(=O)c1ccccc1 61516 351269073 /nfs/dbraw/zinc/26/90/73/351269073.db2.gz ZABMXPJUCKVZSH-UHFFFAOYSA-N 0 0 177.247 2.072 50 0 AEAARN CC(C)COc1ccccc1O 61953 351269217 /nfs/dbraw/zinc/26/92/17/351269217.db2.gz PBVUSKGIFXCUMR-UHFFFAOYSA-N 0 0 166.220 2.427 50 0 in-vitro AEAARN Oc1ccc(-n2cccc2)cc1 54908 351269454 /nfs/dbraw/zinc/26/94/54/351269454.db2.gz SSRBBYUGRMSIBT-UHFFFAOYSA-N 0 0 159.188 2.183 50 0 AEAARN c1ccc(-c2cn3cccnc3n2)cc1 88124 351269470 /nfs/dbraw/zinc/26/94/70/351269470.db2.gz ONYRUSCZUWEZDP-UHFFFAOYSA-N 0 0 195.225 2.396 50 0 in-vitro AEAARN CCOc1ccc(C=O)cc1OCC 78257 351269490 /nfs/dbraw/zinc/26/94/90/351269490.db2.gz SSTRYEXQYQGGAS-UHFFFAOYSA-N 0 0 194.230 2.297 50 0 biogenic,in-vitro AEAARN CCOc1ccc2ccc(=O)oc2c1 57719 351269554 /nfs/dbraw/zinc/26/95/54/351269554.db2.gz LIFAQMGORKPVDH-UHFFFAOYSA-N 0 0 190.198 2.192 50 0 biogenic,in-vivo AEAARN CCOc1cc(=O)oc2ccccc12 57720 351269561 /nfs/dbraw/zinc/26/95/61/351269561.db2.gz FLZDKBHAUILYAZ-UHFFFAOYSA-N 0 0 190.198 2.192 50 0 biogenic,in-vitro AEAARN Oc1ccc2cc(O)ccc2c1 74155 351269581 /nfs/dbraw/zinc/26/95/81/351269581.db2.gz MNZMMCVIXORAQL-UHFFFAOYSA-N 0 0 160.172 2.251 50 0 biogenic,in-vitro AEAARN OCc1nc(-c2ccccc2)cs1 76760 351269674 /nfs/dbraw/zinc/26/96/74/351269674.db2.gz TYUWZKSJURGPRJ-UHFFFAOYSA-N 0 0 191.255 2.302 50 0 in-vitro AEAARN CC(C)C1=C2CCCC[C@H]2[NH+]=C([O-])N1 121077 351270305 /nfs/dbraw/zinc/27/03/05/351270305.db2.gz KOLDAQYFFQGZJS-SECBINFHSA-N 0 0 194.278 2.152 50 0 AEAARN O[C@@H](c1ccccc1)c1ccncc1 110740 351270393 /nfs/dbraw/zinc/27/03/93/351270393.db2.gz MYKGGGPMKINROD-LBPRGKRZSA-N 0 0 185.226 2.163 50 0 AEAARN O=c1cc(Nc2ccccc2)cc[nH]1 103104 351270570 /nfs/dbraw/zinc/27/05/70/351270570.db2.gz WFJNDJGLKSAHNS-UHFFFAOYSA-N 0 0 186.214 2.119 50 0 AEAARN c1cc(Nc2cc[nH+]cc2)cc[nH+]1 135825 351270635 /nfs/dbraw/zinc/27/06/35/351270635.db2.gz KDWIKPVYQSPYIX-UHFFFAOYSA-N 0 0 171.203 2.220 50 0 AEAARN C[C@@H](O)c1nc2cc(Cl)ccc2[nH]1 104392 351270645 /nfs/dbraw/zinc/27/06/45/351270645.db2.gz VFJYRNNAJWCSRK-RXMQYKEDSA-N 0 0 196.637 2.270 50 0 in-vitro AEAARN c1ccc(-c2ccccn2)nc1 105227 351270655 /nfs/dbraw/zinc/27/06/55/351270655.db2.gz ROFVEXUMMXZLPA-UHFFFAOYSA-N 0 0 156.188 2.144 50 0 in-vitro,metabolite AEAARN c1ccc(-c2cccnn2)cc1 134522 351270722 /nfs/dbraw/zinc/27/07/22/351270722.db2.gz XWSSUYOEOWLFEI-UHFFFAOYSA-N 0 0 156.188 2.144 50 0 AEAARN CC(C)C1=C2CCCC[C@@H]2[NH+]=C([O-])N1 121082 351270739 /nfs/dbraw/zinc/27/07/39/351270739.db2.gz KOLDAQYFFQGZJS-VIFPVBQESA-N 0 0 194.278 2.152 50 0 AEAARN O=c1[nH]c(Cl)cc2ccccc12 151247 351270782 /nfs/dbraw/zinc/27/07/82/351270782.db2.gz MIUBFDSCKFOYCX-UHFFFAOYSA-N 0 0 179.606 2.182 50 0 in-vitro AEAARN OCc1cc(F)c(F)cc1Cl 122460 351270906 /nfs/dbraw/zinc/27/09/06/351270906.db2.gz VPBQEWYEJDAYKP-UHFFFAOYSA-N 0 0 178.565 2.111 50 0 in-vitro AEAARN c1ccc(-c2csnn2)cc1 106080 351270928 /nfs/dbraw/zinc/27/09/28/351270928.db2.gz AWPNFXRMNNPKDW-UHFFFAOYSA-N 0 0 162.217 2.205 50 0 in-vitro AEAARN O[C@H](c1ccccc1)c1ccncc1 110744 351270957 /nfs/dbraw/zinc/27/09/57/351270957.db2.gz MYKGGGPMKINROD-GFCCVEGCSA-N 0 0 185.226 2.163 50 0 AEAARN O=Cc1c(F)ccc(F)c1Cl 157232 351271492 /nfs/dbraw/zinc/27/14/92/351271492.db2.gz KPYBGKSDBNMHTO-UHFFFAOYSA-N 0 0 176.549 2.431 50 0 in-vitro AEAARN COc1ccc2[nH]ccc2c1 158156 351271496 /nfs/dbraw/zinc/27/14/96/351271496.db2.gz DWAQDRSOVMLGRQ-UHFFFAOYSA-N 0 0 147.177 2.177 50 0 biogenic,in-vitro AEAARN O=Cc1cc2ccccc2o1 158629 351271539 /nfs/dbraw/zinc/27/15/39/351271539.db2.gz ADDZHRRCUWNSCS-UHFFFAOYSA-N 0 0 146.145 2.245 50 0 endogenous,in-man AEAARN O=Cc1c[nH]c2ccc(F)cc12 157226 351271541 /nfs/dbraw/zinc/27/15/41/351271541.db2.gz YUAJKGBLPVLADK-UHFFFAOYSA-N 0 0 163.151 2.120 50 0 in-vitro AEAARN O=Cc1nc2ccccc2s1 158622 351271562 /nfs/dbraw/zinc/27/15/62/351271562.db2.gz RHKPJTFLRQNNGJ-UHFFFAOYSA-N 0 0 163.201 2.109 50 0 in-vitro AEAARN OC1CCC(C(F)(F)F)CC1 157896 351271572 /nfs/dbraw/zinc/27/15/72/351271572.db2.gz VJUJYNJEPPWWHS-UHFFFAOYSA-N 0 0 168.158 2.100 50 0 in-vitro AEAARN O=Cc1c(F)ccc(Cl)c1F 157238 351271591 /nfs/dbraw/zinc/27/15/91/351271591.db2.gz HFKZZEDGXXYRDW-UHFFFAOYSA-N 0 0 176.549 2.431 50 0 in-vitro AEAARN Oc1cc(O)c2ccccc2c1 155677 351271592 /nfs/dbraw/zinc/27/15/92/351271592.db2.gz XOOMNEFVDUTJPP-UHFFFAOYSA-N 0 0 160.172 2.251 50 0 biogenic,in-vivo AEAARN OCc1ccc(Cl)cc1Cl 157458 351271603 /nfs/dbraw/zinc/27/16/03/351271603.db2.gz DBHODFSFBXJZNY-UHFFFAOYSA-N 0 0 177.030 2.486 50 0 world AEAARN OCc1ccc(Cl)c(Cl)c1 157465 351271610 /nfs/dbraw/zinc/27/16/10/351271610.db2.gz FVJIUQSKXOYFKG-UHFFFAOYSA-N 0 0 177.030 2.486 50 0 in-vitro AEAARN CCOc1ccc(OCC)c(N)c1 157614 351271672 /nfs/dbraw/zinc/27/16/72/351271672.db2.gz XPKFTIYOZUJAGA-UHFFFAOYSA-N 0 0 181.235 2.066 50 0 AEAARN O=Cc1ccc2occc2c1 158634 351271676 /nfs/dbraw/zinc/27/16/76/351271676.db2.gz LLLBDLDNTMMZHL-UHFFFAOYSA-N 0 0 146.145 2.245 50 0 biogenic,in-vitro AEAARN OCc1ccc(-c2ccccn2)s1 158561 351271683 /nfs/dbraw/zinc/27/16/83/351271683.db2.gz NDGGWUSDQZLQCA-UHFFFAOYSA-N 0 0 191.255 2.302 50 0 in-vitro AEAARN O=Cc1cc(-c2cccs2)on1 158980 351272386 /nfs/dbraw/zinc/27/23/86/351272386.db2.gz ICENILRKNUKRPB-UHFFFAOYSA-N 0 0 179.200 2.216 50 0 in-vitro AEAARN O=Cc1ccc2ccccc2n1 158602 351271717 /nfs/dbraw/zinc/27/17/17/351271717.db2.gz WPYJKGWLDJECQD-UHFFFAOYSA-N 0 0 157.172 2.047 50 0 AEAARN O=Cc1ccnc2ccccc12 158607 351271719 /nfs/dbraw/zinc/27/17/19/351271719.db2.gz MGCGJBXTNWUHQE-UHFFFAOYSA-N 0 0 157.172 2.047 50 0 biogenic,in-vitro AEAARN Oc1ccccc1C(F)(F)F 164884 351272254 /nfs/dbraw/zinc/27/22/54/351272254.db2.gz ZOQOPXVJANRGJZ-UHFFFAOYSA-N 0 0 162.110 2.411 50 0 in-vitro AEAARN OCc1ccccc1C(F)(F)F 164866 351272351 /nfs/dbraw/zinc/27/23/51/351272351.db2.gz TWQNSHZTQSLJEE-UHFFFAOYSA-N 0 0 176.137 2.198 50 0 in-vitro AEAARN CCOc1ccc(C(C)=O)cc1 159744 351272366 /nfs/dbraw/zinc/27/23/66/351272366.db2.gz YJFNFQHMQJCPRG-UHFFFAOYSA-N 0 0 164.204 2.288 50 0 in-vitro AEAARN OCc1ccc2sccc2c1 159025 351272372 /nfs/dbraw/zinc/27/23/72/351272372.db2.gz JSYSQUAJOCDMJW-UHFFFAOYSA-N 0 0 164.229 2.394 50 0 in-vitro AEAARN OCc1csc(-c2cccs2)n1 158693 351272389 /nfs/dbraw/zinc/27/23/89/351272389.db2.gz TZBZCRGHSMCQSQ-UHFFFAOYSA-N 0 0 197.284 2.364 50 0 AEAARN CCO[C@@H](C)Oc1ccccc1O 162194 351272426 /nfs/dbraw/zinc/27/24/26/351272426.db2.gz RJXXCLQZUVADGY-MRVPVSSYSA-N 0 0 182.219 2.154 50 0 in-vitro AEAARN O=Cc1sccc1-n1cccc1 158967 351272494 /nfs/dbraw/zinc/27/24/94/351272494.db2.gz CGPLIVBOMRNPHH-UHFFFAOYSA-N 0 0 177.228 2.351 50 0 AEAARN c1ccc(-c2ccno2)cc1 158748 351272513 /nfs/dbraw/zinc/27/25/13/351272513.db2.gz BXQDLEHCXQQSCH-UHFFFAOYSA-N 0 0 145.161 2.342 50 0 in-vitro AEAARN O=Cc1ccc(-c2csnn2)cc1 158836 351272521 /nfs/dbraw/zinc/27/25/21/351272521.db2.gz KCYKKBNXHITUOU-UHFFFAOYSA-N 0 0 190.227 2.018 50 0 AEAARN Oc1ccc(OC(F)(F)F)cc1 162805 351272524 /nfs/dbraw/zinc/27/25/24/351272524.db2.gz WDRJNKMAZMEYOF-UHFFFAOYSA-N 0 0 178.109 2.291 50 0 AEAARN O=Cc1cccc(-n2cccc2)c1 158958 351272531 /nfs/dbraw/zinc/27/25/31/351272531.db2.gz PALTUANHIBXQMX-UHFFFAOYSA-N 0 0 171.199 2.290 50 0 in-vitro AEAARN O[C@H](c1ccc(F)cc1)C1CC1 160658 351272538 /nfs/dbraw/zinc/27/25/38/351272538.db2.gz MJODBWDKPXYVMF-JTQLQIEISA-N 0 0 166.195 2.269 50 0 in-vitro AEAARN OCc1sccc1-n1cccc1 158969 351272542 /nfs/dbraw/zinc/27/25/42/351272542.db2.gz SMSUHWYHSLZKHS-UHFFFAOYSA-N 0 0 179.244 2.031 50 0 in-vitro AEAARN OCc1csc(-c2ccccc2)n1 158874 351272681 /nfs/dbraw/zinc/27/26/81/351272681.db2.gz HNFDKPSDOQRBBX-UHFFFAOYSA-N 0 0 191.255 2.302 50 0 in-vitro AEAARN O=Cc1ccc(-n2cccc2)cc1 159034 351272684 /nfs/dbraw/zinc/27/26/84/351272684.db2.gz VMNADOXDGZJTBJ-UHFFFAOYSA-N 0 0 171.199 2.290 50 0 in-vitro AEAARN C[C@@H]1CCCC[C@H]1Nc1ncccn1 218470 351273130 /nfs/dbraw/zinc/27/31/30/351273130.db2.gz SYOUXOZSKQYQQZ-NXEZZACHSA-N 0 0 191.278 2.467 50 0 AEAARN OCc1ccc(OC(F)(F)F)cc1 167206 351273179 /nfs/dbraw/zinc/27/31/79/351273179.db2.gz ZLSOZAOCYJDPKX-UHFFFAOYSA-N 0 0 192.136 2.078 50 0 AEAARN O=Cc1sccc1Br 165178 351273421 /nfs/dbraw/zinc/27/34/21/351273421.db2.gz BCZHCWCOQDRYGS-UHFFFAOYSA-N 0 0 191.049 2.323 50 0 in-vitro AEAARN O=Cc1ccc(F)cc1Cl 165062 351273445 /nfs/dbraw/zinc/27/34/45/351273445.db2.gz KMQWNQKESAHDKD-UHFFFAOYSA-N 0 0 158.559 2.292 50 0 AEAARN O=Cc1ccc(OC(F)F)cc1 167174 351273453 /nfs/dbraw/zinc/27/34/53/351273453.db2.gz ZWCXOJYJJINQGU-UHFFFAOYSA-N 0 0 172.130 2.101 50 0 in-vitro AEAARN O=Cc1ccc(F)c(Cl)c1 165047 351273477 /nfs/dbraw/zinc/27/34/77/351273477.db2.gz GVORVQPNNSASDM-UHFFFAOYSA-N 0 0 158.559 2.292 50 0 in-vitro AEAARN O[C@H]1CCCC[C@H]1c1ccccn1 167473 351273627 /nfs/dbraw/zinc/27/36/27/351273627.db2.gz FXDOJMNHOBMMAH-ONGXEEELSA-N 0 0 177.247 2.100 50 0 AEAARN OCc1ccc(C(F)(F)F)cc1 166036 351273636 /nfs/dbraw/zinc/27/36/36/351273636.db2.gz MOOUWXDQAUXZRG-UHFFFAOYSA-N 0 0 176.137 2.198 50 0 in-vitro AEAARN O[C@@H]1CCCC[C@H]1c1ccccn1 167463 351273662 /nfs/dbraw/zinc/27/36/62/351273662.db2.gz FXDOJMNHOBMMAH-GXSJLCMTSA-N 0 0 177.247 2.100 50 0 AEAARN O=Cc1ccc(Cl)s1 165421 351273676 /nfs/dbraw/zinc/27/36/76/351273676.db2.gz VWYFITBWBRVBSW-UHFFFAOYSA-N 0 0 146.598 2.214 50 0 in-vitro AEAARN c1ccc(-c2cnns2)cc1 173303 351273708 /nfs/dbraw/zinc/27/37/08/351273708.db2.gz MXTVVTVVBOYKCU-UHFFFAOYSA-N 0 0 162.217 2.205 50 0 AEAARN O=c1[nH]c2cccc3cccc([nH]1)c32 186912 351273729 /nfs/dbraw/zinc/27/37/29/351273729.db2.gz NKEWBOPVULFSFJ-UHFFFAOYSA-N 0 0 184.198 2.009 50 0 AEAARN O[C@H]1CCCC[C@@H]1c1ccccn1 167470 351273739 /nfs/dbraw/zinc/27/37/39/351273739.db2.gz FXDOJMNHOBMMAH-KOLCDFICSA-N 0 0 177.247 2.100 50 0 AEAARN c1ccc(-c2cnco2)cc1 165523 351273742 /nfs/dbraw/zinc/27/37/42/351273742.db2.gz YPYPBEGIASEWKA-UHFFFAOYSA-N 0 0 145.161 2.342 50 0 in-vitro AEAARN S=c1nc(-c2cccnc2)cc[nH]1 172390 351273791 /nfs/dbraw/zinc/27/37/91/351273791.db2.gz CGQNGCGHBQHWNP-UHFFFAOYSA-N 0 0 189.243 2.201 50 0 in-vitro AEAARN OCc1cc(Cl)cc(Cl)c1 165982 351273815 /nfs/dbraw/zinc/27/38/15/351273815.db2.gz VSNNLLQKDRCKCB-UHFFFAOYSA-N 0 0 177.030 2.486 50 0 in-vitro AEAARN O=Cc1ccc(OC(F)(F)F)cc1 165235 351273833 /nfs/dbraw/zinc/27/38/33/351273833.db2.gz XQNVDQZWOBPLQZ-UHFFFAOYSA-N 0 0 190.120 2.398 50 0 in-vitro AEAARN O[C@@H]1CCCC[C@@H]1c1ccccn1 167456 351273839 /nfs/dbraw/zinc/27/38/39/351273839.db2.gz FXDOJMNHOBMMAH-MWLCHTKSSA-N 0 0 177.247 2.100 50 0 AEAARN O[C@@H](Cc1cccnc1)c1ccccc1 198549 351273843 /nfs/dbraw/zinc/27/38/43/351273843.db2.gz ZIMNTVJROGZISX-ZDUSSCGKSA-N 0 0 199.253 2.358 50 0 AEAARN CC(C)C(=O)Nc1cccc(F)c1 282102 351273933 /nfs/dbraw/zinc/27/39/33/351273933.db2.gz SZBZYTCFHBGFIO-UHFFFAOYSA-N 0 0 181.210 2.420 50 0 AEAARN c1cncc(-c2cccnc2)c1 262514 351274005 /nfs/dbraw/zinc/27/40/05/351274005.db2.gz OFDVABAUFQJWEZ-UHFFFAOYSA-N 0 0 156.188 2.144 50 0 in-vitro AEAARN CC(C)C(=O)NC1CCCCCC1 255671 351274058 /nfs/dbraw/zinc/27/40/58/351274058.db2.gz JVFNTMSHUJHGHX-UHFFFAOYSA-N 0 0 183.295 2.481 50 0 AEAARN c1ccn(-c2ccc3c(c2)OCO3)c1 253714 351274207 /nfs/dbraw/zinc/27/42/07/351274207.db2.gz KFNHLYASYVUCQC-UHFFFAOYSA-N 0 0 187.198 2.206 50 0 AEAARN Oc1ccc(-c2n[n-]c(=S)o2)cc1 295850 351274233 /nfs/dbraw/zinc/27/42/33/351274233.db2.gz NGBOFOYNPCHKQQ-UHFFFAOYSA-N 0 0 194.215 2.105 50 0 AEAARN CCOc1cccc(NC(C)=O)c1 260147 351274322 /nfs/dbraw/zinc/27/43/22/351274322.db2.gz YVTBOWVWYXJHLD-UHFFFAOYSA-N 0 0 179.219 2.044 50 0 AEAARN 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351276882 /nfs/dbraw/zinc/27/68/82/351276882.db2.gz LDRNYXFIZRDPJG-UHFFFAOYSA-N 0 0 188.255 2.304 50 0 AEAARN CC(C)CNC(=O)Cc1cccs1 363092 351276901 /nfs/dbraw/zinc/27/69/01/351276901.db2.gz FUDQFNQABWOMIS-UHFFFAOYSA-N 0 0 197.303 2.063 50 0 AEAARN Oc1ccc2cccc(O)c2c1 388552 351276909 /nfs/dbraw/zinc/27/69/09/351276909.db2.gz ZUVBIBLYOCVYJU-UHFFFAOYSA-N 0 0 160.172 2.251 50 0 in-vitro AEAARN Cc1ccnc(Cl)c1 388110 351276948 /nfs/dbraw/zinc/27/69/48/351276948.db2.gz MZVSTDHRRYQFGI-UHFFFAOYSA-N 0 0 127.574 2.043 50 0 in-vitro AEAARN CC[C@@H](C)C(=O)Nc1ccccc1O 365259 351277142 /nfs/dbraw/zinc/27/71/42/351277142.db2.gz NMFURBJQFYOIKX-MRVPVSSYSA-N 0 0 193.246 2.377 50 0 AEAARN CC(C)CC(=O)Nc1ccccn1 362812 351277166 /nfs/dbraw/zinc/27/71/66/351277166.db2.gz DKRAHUFLRKATQF-UHFFFAOYSA-N 0 0 178.235 2.066 50 0 AEAARN O=C1CCSc2ccccc21 388137 351277186 /nfs/dbraw/zinc/27/71/86/351277186.db2.gz CVQSWZMJOGOPAV-UHFFFAOYSA-N 0 0 164.229 2.365 50 0 in-vitro AEAARN S=C(c1ccccc1)N1CCCC1 384089 351277213 /nfs/dbraw/zinc/27/72/13/351277213.db2.gz RTZUSCLEISSKNQ-UHFFFAOYSA-N 0 0 191.299 2.458 50 0 AEAARN Oc1ccc2ccc(O)cc2c1 388554 351277222 /nfs/dbraw/zinc/27/72/22/351277222.db2.gz DFQICHCWIIJABH-UHFFFAOYSA-N 0 0 160.172 2.251 50 0 in-vitro AEAARN CC(C)C[C@@H](C)NC(=O)c1ccco1 364055 351277244 /nfs/dbraw/zinc/27/72/44/351277244.db2.gz WZYJNKGBVYQHDD-SECBINFHSA-N 0 0 195.262 2.444 50 0 AEAARN c1ccc([C@H]2CCOCO2)cc1 388145 351277282 /nfs/dbraw/zinc/27/72/82/351277282.db2.gz RCJRILMVFLGCJY-SNVBAGLBSA-N 0 0 164.204 2.122 50 0 AEAARN Cc1ccc(N)c(Cl)c1 388156 351277286 /nfs/dbraw/zinc/27/72/86/351277286.db2.gz XGYLSRFSXKAYCR-UHFFFAOYSA-N 0 0 141.601 2.231 50 0 AEAARN Oc1ccc2c(O)cccc2c1 388551 351277290 /nfs/dbraw/zinc/27/72/90/351277290.db2.gz FZZQNEVOYIYFPF-UHFFFAOYSA-N 0 0 160.172 2.251 50 0 biogenic,in-vivo AEAARN CC(C)C(=O)c1ccc(N)cc1 390048 351277674 /nfs/dbraw/zinc/27/76/74/351277674.db2.gz PFARCDAVMVFNMN-UHFFFAOYSA-N 0 0 163.220 2.108 50 0 in-vitro AEAARN CC[C@@H](C)NC(=O)NC1CCCCC1 388967 351277832 /nfs/dbraw/zinc/27/78/32/351277832.db2.gz JNXNNHVJXOJOAD-SECBINFHSA-N 0 0 198.310 2.417 50 0 AEAARN CCOc1ccccc1OC 389640 351277896 /nfs/dbraw/zinc/27/78/96/351277896.db2.gz OMONCKYJLBVWOQ-UHFFFAOYSA-N 0 0 152.193 2.094 50 0 in-vitro AEAARN c1ccc(-c2cnc3n2CCC3)cc1 390356 351277921 /nfs/dbraw/zinc/27/79/21/351277921.db2.gz VACIVTQGDQPIGP-UHFFFAOYSA-N 0 0 184.242 2.496 50 0 AEAARN O[C@H](c1cccs1)C1CC1 394949 351278226 /nfs/dbraw/zinc/27/82/26/351278226.db2.gz PEZSCBMHDXNXQL-QMMMGPOBSA-N 0 0 154.234 2.192 50 0 AEAARN CCOc1cccc(Cl)n1 394677 351278514 /nfs/dbraw/zinc/27/85/14/351278514.db2.gz AMSLPXHLKHZWBJ-UHFFFAOYSA-N 0 0 157.600 2.134 50 0 in-vitro AEAARN CCOc1ccc(OCC)cc1 394919 351278307 /nfs/dbraw/zinc/27/83/07/351278307.db2.gz VWGNFIQXBYRDCH-UHFFFAOYSA-N 0 0 166.220 2.484 50 0 in-vivo AEAARN CC(C)COC(=O)Cc1ccccc1 394965 351278335 /nfs/dbraw/zinc/27/83/35/351278335.db2.gz RJASFPFZACBKBE-UHFFFAOYSA-N 0 0 192.258 2.428 50 0 endogenous,in-man AEAARN CC(C)(O)c1cccc(C(C)(C)O)c1 395556 351278416 /nfs/dbraw/zinc/27/84/16/351278416.db2.gz UGPWRRVOLLMHSC-UHFFFAOYSA-N 0 0 194.274 2.141 50 0 AEAARN CC[C@@H](C)[C@H](C(N)=O)c1ccccc1 394079 351278446 /nfs/dbraw/zinc/27/84/46/351278446.db2.gz JZWSIXOLZMBMNT-KOLCDFICSA-N 0 0 191.274 2.302 50 0 AEAARN C[C@@H](O)c1cccc(Cl)c1 394610 351278528 /nfs/dbraw/zinc/27/85/28/351278528.db2.gz QYUQVBHGBPRDKN-ZCFIWIBFSA-N 0 0 156.612 2.393 50 0 in-vitro AEAARN CCOc1ccccc1OCC 394528 351278549 /nfs/dbraw/zinc/27/85/49/351278549.db2.gz QZYDOKBVZJLQCK-UHFFFAOYSA-N 0 0 166.220 2.484 50 0 in-vitro AEAARN O[C@@H](c1cccs1)C1CC1 394948 351278551 /nfs/dbraw/zinc/27/85/51/351278551.db2.gz PEZSCBMHDXNXQL-MRVPVSSYSA-N 0 0 154.234 2.192 50 0 AEAARN Oc1cc(Cl)c(O)cc1Cl 403237 351278871 /nfs/dbraw/zinc/27/88/71/351278871.db2.gz AYNPIRVEWMUJDE-UHFFFAOYSA-N 0 0 179.002 2.405 50 0 in-vitro AEAARN c1ccc([C@@H]2OCCS2)cc1 396903 351278913 /nfs/dbraw/zinc/27/89/13/351278913.db2.gz ZEBCRXPJGNVRKH-SECBINFHSA-N 0 0 166.245 2.449 50 0 AEAARN c1ccc([C@H]2OCCS2)cc1 396902 351278927 /nfs/dbraw/zinc/27/89/27/351278927.db2.gz ZEBCRXPJGNVRKH-VIFPVBQESA-N 0 0 166.245 2.449 50 0 AEAARN C[C@@H]1CO[C@](C)(C(C)(C)C)O1 397816 351278962 /nfs/dbraw/zinc/27/89/62/351278962.db2.gz KTRGAJRSDNJLNB-APPZFPTMSA-N 0 0 158.241 2.184 50 0 AEAARN Oc1ccccc1Cl 402767 351278965 /nfs/dbraw/zinc/27/89/65/351278965.db2.gz ISPYQTSUDJAMAB-UHFFFAOYSA-N 0 0 128.558 2.046 50 0 in-vivo AEAARN CC(C)CS(=O)CC(C)C 399153 351279025 /nfs/dbraw/zinc/27/90/25/351279025.db2.gz MCDJZKPTBCWNSJ-UHFFFAOYSA-N 0 0 162.298 2.047 50 0 AEAARN CC(C)C(=O)Oc1ccccc1 402171 351279069 /nfs/dbraw/zinc/27/90/69/351279069.db2.gz PIZOACXKIKXRDJ-UHFFFAOYSA-N 0 0 164.204 2.248 50 0 in-vitro AEAARN c1ccc2c(c1)CCc1cncnc1-2 399005 351279098 /nfs/dbraw/zinc/27/90/98/351279098.db2.gz LVGPUDKBSXRFFI-UHFFFAOYSA-N 0 0 182.226 2.242 50 0 AEAARN O=c1ccsc2ccccc12 400317 351279123 /nfs/dbraw/zinc/27/91/23/351279123.db2.gz DHSYDTXGFJPXKA-UHFFFAOYSA-N 0 0 162.213 2.262 50 0 AEAARN O[C@@H]1c2ccccc2Oc2ncccc21 397834 351279150 /nfs/dbraw/zinc/27/91/50/351279150.db2.gz CAOGEKWDLGLKQK-LLVKDONJSA-N 0 0 199.209 2.269 50 0 AEAARN OCc1cccc(Cl)c1Cl 403414 351279170 /nfs/dbraw/zinc/27/91/70/351279170.db2.gz STVBVTWXWZMRPZ-UHFFFAOYSA-N 0 0 177.030 2.486 50 0 in-vitro AEAARN c1ccc2c(c1)NCS2 397013 351279175 /nfs/dbraw/zinc/27/91/75/351279175.db2.gz WOHLSTOWRAOMSG-UHFFFAOYSA-N 0 0 137.207 2.162 50 0 AEAARN CCP(=O)(CC)CC 400095 351279184 /nfs/dbraw/zinc/27/91/84/351279184.db2.gz ZSSWXNPRLJLCDU-UHFFFAOYSA-N 0 0 134.159 2.409 50 0 AEAARN O[C@H]1c2ccccc2Oc2ncccc21 397835 351279209 /nfs/dbraw/zinc/27/92/09/351279209.db2.gz CAOGEKWDLGLKQK-NSHDSACASA-N 0 0 199.209 2.269 50 0 AEAARN CCOc1ccccc1NC(=O)CC 399565 351279212 /nfs/dbraw/zinc/27/92/12/351279212.db2.gz PYDPZOFDFGFHJE-UHFFFAOYSA-N 0 0 193.246 2.434 50 0 AEAARN C[C@@H]1CO[C@@](C)(C(C)(C)C)O1 397818 351279262 /nfs/dbraw/zinc/27/92/62/351279262.db2.gz KTRGAJRSDNJLNB-VXNVDRBHSA-N 0 0 158.241 2.184 50 0 AEAARN CC(C)CNC(=O)NC1CCCCC1 397060 351279345 /nfs/dbraw/zinc/27/93/45/351279345.db2.gz KSXZTCUHMYITTO-UHFFFAOYSA-N 0 0 198.310 2.274 50 0 AEAARN CC(C)C(=O)NCCc1ccccc1 405588 351279760 /nfs/dbraw/zinc/27/97/60/351279760.db2.gz UUJNHTZCROBQHX-UHFFFAOYSA-N 0 0 191.274 2.001 50 0 AEAARN CC(C)(O)Cc1ccc(F)cc1 405107 351279764 /nfs/dbraw/zinc/27/97/64/351279764.db2.gz DWRIANGNJXQAAT-UHFFFAOYSA-N 0 0 168.211 2.139 50 0 in-vitro AEAARN c1coc(Cn2cccc2)c1 409206 351279800 /nfs/dbraw/zinc/27/98/00/351279800.db2.gz BTBFUBUCCJKJOZ-UHFFFAOYSA-N 0 0 147.177 2.129 50 0 endogenous,in-man AEAARN CCSc1nc2cc(O)ccc2[nH]1 442229 351279881 /nfs/dbraw/zinc/27/98/81/351279881.db2.gz ZQBDQTSBJMYKAW-UHFFFAOYSA-N 0 0 194.259 2.381 50 0 AEAARN CC[C@@H](C)NC(=O)Cc1ccccc1 405219 351280134 /nfs/dbraw/zinc/28/01/34/351280134.db2.gz IMBKCYFEQQRLSE-SNVBAGLBSA-N 0 0 191.274 2.144 50 0 AEAARN CC(C)(O)c1ccc(C(C)(C)O)cc1 409158 351280221 /nfs/dbraw/zinc/28/02/21/351280221.db2.gz LEARFTRDZQQTDN-UHFFFAOYSA-N 0 0 194.274 2.141 50 0 AEAARN CC(C)C1(C(C)C)OCCO1 410177 351280335 /nfs/dbraw/zinc/28/03/35/351280335.db2.gz BIYJJEWTEPSHGZ-UHFFFAOYSA-N 0 0 158.241 2.042 50 0 in-vitro AEAARN OCc1cc(Cl)ccc1Cl 406913 351280360 /nfs/dbraw/zinc/28/03/60/351280360.db2.gz LCEIGNVIDJNUGF-UHFFFAOYSA-N 0 0 177.030 2.486 50 0 in-vitro AEAARN CC(C)COC(=O)c1ccccc1 406974 351280377 /nfs/dbraw/zinc/28/03/77/351280377.db2.gz KYZHGEFMXZOSJN-UHFFFAOYSA-N 0 0 178.231 2.499 50 0 endogenous,in-man AEAARN CC(C)=C[C@@H]1[C@H](C(=O)N(C)C)C1(C)C 478229 351280639 /nfs/dbraw/zinc/28/06/39/351280639.db2.gz UFASWCQBRHQPBJ-NXEZZACHSA-N 0 0 195.306 2.313 50 0 AEAARN c1ccc2c(c1)nc1n2CCS1 500746 351280649 /nfs/dbraw/zinc/28/06/49/351280649.db2.gz BGEHUNJNNLFWCN-UHFFFAOYSA-N 0 0 176.244 2.142 50 0 AEAARN CC[C@@H](C)C(=O)Nc1cc(C)ccn1 477536 351280717 /nfs/dbraw/zinc/28/07/17/351280717.db2.gz GKYQSWGIJXEZOM-SECBINFHSA-N 0 0 192.262 2.375 50 0 AEAARN C[C@@H]1CO[C@@H](c2ccccc2)O1 493111 351280776 /nfs/dbraw/zinc/28/07/76/351280776.db2.gz CDIKGISJRLTLRA-PSASIEDQSA-N 0 0 164.204 2.121 50 0 endogenous,in-man AEAARN CC(C)=C[C@H]1[C@@H](C(=O)N(C)C)C1(C)C 478226 351280851 /nfs/dbraw/zinc/28/08/51/351280851.db2.gz UFASWCQBRHQPBJ-UWVGGRQHSA-N 0 0 195.306 2.313 50 0 AEAARN CC(C)(O)[P@](C)(=O)c1ccccc1 446664 351280920 /nfs/dbraw/zinc/28/09/20/351280920.db2.gz XGTRANNSDNGFRJ-CYBMUJFWSA-N 0 0 198.202 2.033 50 0 AEAARN O=c1ccc2c(ccc3[nH]ccc32)o1 487702 351281004 /nfs/dbraw/zinc/28/10/04/351281004.db2.gz WQSMJZORBLAGFV-UHFFFAOYSA-N 0 0 185.182 2.274 50 0 biogenic AEAARN c1ccc2oc(-c3cn[nH]c3)nc2c1 484923 351281030 /nfs/dbraw/zinc/28/10/30/351281030.db2.gz NSPKSLZVTSFHJT-UHFFFAOYSA-N 0 0 185.186 2.218 50 0 AEAARN CC(C)(O)[P@@](C)(=O)c1ccccc1 446665 351281053 /nfs/dbraw/zinc/28/10/53/351281053.db2.gz XGTRANNSDNGFRJ-ZDUSSCGKSA-N 0 0 198.202 2.033 50 0 AEAARN C[C@@H]1CO[C@H](c2ccccc2)O1 493113 351281116 /nfs/dbraw/zinc/28/11/16/351281116.db2.gz CDIKGISJRLTLRA-SCZZXKLOSA-N 0 0 164.204 2.121 50 0 endogenous,in-man AEAARN CCOc1ccc2c(c1)nc(C)n2C 501050 351281153 /nfs/dbraw/zinc/28/11/53/351281153.db2.gz YDZOOJXJCJIWRF-UHFFFAOYSA-N 0 0 190.246 2.280 50 0 AEAARN C[C@@H](c1ccccc1)C1OCCO1 492760 351281272 /nfs/dbraw/zinc/28/12/72/351281272.db2.gz SATZAQAJSHXNSJ-VIFPVBQESA-N 0 0 178.231 2.163 50 0 in-vitro AEAARN CC(C)=C[C@@H]1[C@@H](C(=O)N(C)C)C1(C)C 478227 351281295 /nfs/dbraw/zinc/28/12/95/351281295.db2.gz UFASWCQBRHQPBJ-ZJUUUORDSA-N 0 0 195.306 2.313 50 0 AEAARN CCOc1ccc(C=O)c(OCC)c1 478342 351281415 /nfs/dbraw/zinc/28/14/15/351281415.db2.gz JGWAODQUCDFPGI-UHFFFAOYSA-N 0 0 194.230 2.297 50 0 in-vitro AEAARN OCc1cc2ccccc2nc1Cl 522063 351281422 /nfs/dbraw/zinc/28/14/22/351281422.db2.gz XLSKEUSDSZNPLA-UHFFFAOYSA-N 0 0 193.633 2.381 50 0 in-vitro AEAARN c1ccc2[nH]c([C@H]3CCCO3)nc2c1 510215 351281439 /nfs/dbraw/zinc/28/14/39/351281439.db2.gz RMUBMKACPDZZPB-SNVBAGLBSA-N 0 0 188.230 2.414 50 0 in-vitro AEAARN O=c1cccc(-c2cccs2)o1 517241 351281498 /nfs/dbraw/zinc/28/14/98/351281498.db2.gz VFYDKIUQLRFDGO-UHFFFAOYSA-N 0 0 178.212 2.368 50 0 biogenic AEAARN c1ccc2c3nncc-3coc2c1 520453 351281515 /nfs/dbraw/zinc/28/15/15/351281515.db2.gz ZHEAXGGEDWGTDP-UHFFFAOYSA-N 0 0 170.171 2.328 50 0 AEAARN CC(C)=CCC[C@H](C)O 896812 351281727 /nfs/dbraw/zinc/28/17/27/351281727.db2.gz OHEFFKYYKJVVOX-QMMMGPOBSA-N 0 0 128.215 2.114 50 0 endogenous,in-man AEAARN c1coc(CNCc2ccco2)c1 807672 351281924 /nfs/dbraw/zinc/28/19/24/351281924.db2.gz LGTHRBXRBOVOKE-UHFFFAOYSA-N 0 0 177.203 2.162 50 0 in-vitro AEAARN CC[C@@H](C)NC(=O)/C=C/c1ccco1 574604 351282037 /nfs/dbraw/zinc/28/20/37/351282037.db2.gz JUZWCGDQUGRYFA-XCODYQFDSA-N 0 0 193.246 2.208 50 0 AEAARN OCc1ccc(-c2ccccc2)o1 570175 351282286 /nfs/dbraw/zinc/28/22/86/351282286.db2.gz QPESRPMGQSTWSO-UHFFFAOYSA-N 0 0 174.199 2.439 50 0 in-vitro AEAARN c1ccc2[nH]c(C3CC3)nc2c1 800889 351282311 /nfs/dbraw/zinc/28/23/11/351282311.db2.gz ACQZKAMBZDAMRZ-UHFFFAOYSA-N 0 0 158.204 2.440 50 0 in-vitro AEAARN CC(C)=CCC[C@@H](C)O 896814 351282441 /nfs/dbraw/zinc/28/24/41/351282441.db2.gz OHEFFKYYKJVVOX-MRVPVSSYSA-N 0 0 128.215 2.114 50 0 endogenous,in-man AEAARN O=Cc1ccc(N2CCCC2)c(F)c1 797102 351282452 /nfs/dbraw/zinc/28/24/52/351282452.db2.gz DAPLSJXIJFYSAC-UHFFFAOYSA-N 0 0 193.221 2.238 50 0 in-vitro AEAARN c1ccc2ncccc2c1 896153 351282508 /nfs/dbraw/zinc/28/25/08/351282508.db2.gz SMWDFEZZVXVKRB-UHFFFAOYSA-N 0 0 129.162 2.235 50 0 endogenous,in-man AEAARN c1ccc(Nc2nccs2)nc1 563305 351282587 /nfs/dbraw/zinc/28/25/87/351282587.db2.gz GYVUGWTVTJMFLI-UHFFFAOYSA-N 0 0 177.232 2.282 50 0 in-vitro AEAARN O=c1ccc2cc(Cl)ccc2o1 1023518 351282833 /nfs/dbraw/zinc/28/28/33/351282833.db2.gz AMQSYJCKXPUEDR-UHFFFAOYSA-N 0 0 180.590 2.446 50 0 AEAARN c1cc2ccsc2cn1 966806 351282866 /nfs/dbraw/zinc/28/28/66/351282866.db2.gz GDQBPBMIAFIRIU-UHFFFAOYSA-N 0 0 135.191 2.296 50 0 in-vitro AEAARN CCSc1ccccc1C(=O)NC 1010428 351282881 /nfs/dbraw/zinc/28/28/81/351282881.db2.gz TYLQAPXUYBTATH-UHFFFAOYSA-N 0 0 195.287 2.158 50 0 AEAARN O=Cc1ccc2ccccc2c1O 967822 351283073 /nfs/dbraw/zinc/28/30/73/351283073.db2.gz OITQDWKMIPXGFL-UHFFFAOYSA-N 0 0 172.183 2.358 50 0 in-vitro AEAARN O[C@H]1Cc2cccc3cccc1c23 1041687 351283299 /nfs/dbraw/zinc/28/32/99/351283299.db2.gz MXUCIEHYJYRTLT-NSHDSACASA-N 0 0 170.211 2.429 50 0 AEAARN OCCc1cccc2ccccc12 967226 351283322 /nfs/dbraw/zinc/28/33/22/351283322.db2.gz RXWNCMHRJCOWDK-UHFFFAOYSA-N 0 0 172.227 2.375 50 0 in-vitro AEAARN O[C@@H](Cn1cccc1)c1ccccc1 1301185 351283911 /nfs/dbraw/zinc/28/39/11/351283911.db2.gz VKUWAHLHOKWNPW-LBPRGKRZSA-N 0 0 187.242 2.222 50 0 AEAARN O[C@H](c1ccccc1)C(F)(F)F 1383798 351284261 /nfs/dbraw/zinc/28/42/61/351284261.db2.gz VNOMEAQPOMDWSR-SSDOTTSWSA-N 0 0 176.137 2.282 50 0 in-vitro AEAARN O[C@H](Cn1cccc1)c1ccccc1 1301184 351284280 /nfs/dbraw/zinc/28/42/80/351284280.db2.gz VKUWAHLHOKWNPW-GFCCVEGCSA-N 0 0 187.242 2.222 50 0 AEAARN c1csc(-c2csnn2)c1 1383119 351284330 /nfs/dbraw/zinc/28/43/30/351284330.db2.gz IRKZMGOXQOITOZ-UHFFFAOYSA-N 0 0 168.246 2.267 50 0 AEAARN OCC12CC3CC(CC(C3)C1)C2 1271106 351284401 /nfs/dbraw/zinc/28/44/01/351284401.db2.gz MDVGOOIANLZFCP-UHFFFAOYSA-N 0 0 166.264 2.195 50 0 AEAARN O[C@@H](c1ccccc1)C(F)(F)F 1383797 351284432 /nfs/dbraw/zinc/28/44/32/351284432.db2.gz VNOMEAQPOMDWSR-ZETCQYMHSA-N 0 0 176.137 2.282 50 0 in-vitro AEAARN O=Cc1c[nH]nc1-c1cccc(F)c1 1301186 351284499 /nfs/dbraw/zinc/28/44/99/351284499.db2.gz WXVQLDOGLPCKKH-UHFFFAOYSA-N 0 0 190.177 2.028 50 0 in-vitro AEAARN C[C@@H]1CCCN1C(=O)OC(C)(C)C 1442947 351285222 /nfs/dbraw/zinc/28/52/22/351285222.db2.gz PPUYUEPZGGATCN-MRVPVSSYSA-N 0 0 185.267 2.406 50 0 in-vitro AEAARN OCc1ccc(-c2ccccn2)cc1 1437365 351284876 /nfs/dbraw/zinc/28/48/76/351284876.db2.gz BESAKUXOHCFPAA-UHFFFAOYSA-N 0 0 185.226 2.241 50 0 in-vitro AEAARN O=Cc1ccc(-c2ccccc2)[nH]1 1433260 351284896 /nfs/dbraw/zinc/28/48/96/351284896.db2.gz AWLDDDPIAFHCFV-UHFFFAOYSA-N 0 0 171.199 2.494 50 0 AEAARN O=c1[nH]c2ccccc2c2c1CCC2 1422699 351284958 /nfs/dbraw/zinc/28/49/58/351284958.db2.gz ZTENSGGVNTZUPT-UHFFFAOYSA-N 0 0 185.226 2.017 50 0 AEAARN O=Cc1sc(Cl)nc1Cl 1403402 351284983 /nfs/dbraw/zinc/28/49/83/351284983.db2.gz CFEKBKCGPASOFI-UHFFFAOYSA-N 0 0 182.031 2.262 50 0 in-vitro AEAARN c1ccn(-c2ccc3c[nH]nc3c2)c1 1427710 351285285 /nfs/dbraw/zinc/28/52/85/351285285.db2.gz UAXRHJUOVWFNKV-UHFFFAOYSA-N 0 0 183.214 2.354 50 0 AEAARN CC(C)C/C=C1/SC(=O)N(C)C1=O 1396296 351285376 /nfs/dbraw/zinc/28/53/76/351285376.db2.gz STBYXQOWUMGZIT-FNORWQNLSA-N 0 0 199.275 2.242 50 0 AEAARN c1ccc(Oc2cnns2)cc1 1388237 351285413 /nfs/dbraw/zinc/28/54/13/351285413.db2.gz BFYVOZITBQYTBN-UHFFFAOYSA-N 0 0 178.216 2.330 50 0 AEAARN c1ccc2c(c1)NCCS2 1436106 351285535 /nfs/dbraw/zinc/28/55/35/351285535.db2.gz YBBLSBDJIKMXNQ-UHFFFAOYSA-N 0 0 151.234 2.204 50 0 in-vitro AEAARN O=c1[nH]c2ccccc2c2c1CCCC2 1422700 351285551 /nfs/dbraw/zinc/28/55/51/351285551.db2.gz OTXJKBUDMLOVIB-UHFFFAOYSA-N 0 0 199.253 2.407 50 0 AEAARN O[C@H]1c2ccccc2-c2ncccc21 1391244 351285565 /nfs/dbraw/zinc/28/55/65/351285565.db2.gz VWRNHLXZVTVMCH-LBPRGKRZSA-N 0 0 183.210 2.144 50 0 AEAARN O=Cc1cc(Cl)nc(Cl)c1 1494996 351286243 /nfs/dbraw/zinc/28/62/43/351286243.db2.gz MVCMPKYZHKUBCL-UHFFFAOYSA-N 0 0 176.002 2.201 50 0 in-vitro AEAARN S=c1[nH]ncc2ccccc12 1466077 351286281 /nfs/dbraw/zinc/28/62/81/351286281.db2.gz RGYHGSBVFWRLCJ-UHFFFAOYSA-N 0 0 162.217 2.292 50 0 in-vitro AEAARN CC(C)CC(CO)(CO)CC(C)C 1510429 351286322 /nfs/dbraw/zinc/28/63/22/351286322.db2.gz PTRCHMOHGGDNIJ-UHFFFAOYSA-N 0 0 188.311 2.050 50 0 in-vitro AEAARN O=Cc1ccc2cccc(F)c2n1 1526691 351286444 /nfs/dbraw/zinc/28/64/44/351286444.db2.gz IVWGJARCWCGWJW-UHFFFAOYSA-N 0 0 175.162 2.186 50 0 in-vitro AEAARN O=Cc1ccnc2ccc(F)cc12 1526896 351286536 /nfs/dbraw/zinc/28/65/36/351286536.db2.gz YMLJFUQNRSDOJK-UHFFFAOYSA-N 0 0 175.162 2.186 50 0 AEAARN C[C@@H]1CCCCN1C(=O)c1ccco1 1458155 351286616 /nfs/dbraw/zinc/28/66/16/351286616.db2.gz FANPIOGJQDUPLC-SECBINFHSA-N 0 0 193.246 2.294 50 0 AEAARN c1cnc2sccc2c1 1555982 351287090 /nfs/dbraw/zinc/28/70/90/351287090.db2.gz SMZMHUCIDGHERP-UHFFFAOYSA-N 0 0 135.191 2.296 50 0 in-vitro AEAARN OCCCc1ccccc1Cl 1566605 351287537 /nfs/dbraw/zinc/28/75/37/351287537.db2.gz RROVHEOLZYPASG-UHFFFAOYSA-N 0 0 170.639 2.265 50 0 in-vitro AEAARN CC(C)COC(=O)CC(C)C 1566476 351287640 /nfs/dbraw/zinc/28/76/40/351287640.db2.gz KEBDNKNVCHQIJU-UHFFFAOYSA-N 0 0 158.241 2.232 50 0 endogenous,in-man AEAARN OCCCc1ccc(Cl)cc1 1566606 351287645 /nfs/dbraw/zinc/28/76/45/351287645.db2.gz ZHBIWFGGIKFSHZ-UHFFFAOYSA-N 0 0 170.639 2.265 50 0 in-vitro AEAARN OCCCC1CCCCC1 1571261 351287747 /nfs/dbraw/zinc/28/77/47/351287747.db2.gz CLYAQFSQLQTVNO-UHFFFAOYSA-N 0 0 142.242 2.339 50 0 in-vitro AEAARN OCCc1ccc2ccccc2c1 1577328 351288220 /nfs/dbraw/zinc/28/82/20/351288220.db2.gz VCZANYLMPFRUHG-UHFFFAOYSA-N 0 0 172.227 2.375 50 0 in-vitro AEAARN Cc1ccccc1N(C)C 1577031 351288244 /nfs/dbraw/zinc/28/82/44/351288244.db2.gz JDEJGVSZUIJWBM-UHFFFAOYSA-N 0 0 135.210 2.061 50 0 AEAARN OCc1cc2ccccc2cc1O 1583102 351288425 /nfs/dbraw/zinc/28/84/25/351288425.db2.gz YMPVDNUOINOUSY-UHFFFAOYSA-N 0 0 174.199 2.038 50 0 in-vitro AEAARN CC(C)C1CCC(=O)CC1 1577385 351288475 /nfs/dbraw/zinc/28/84/75/351288475.db2.gz FPKISACHVIIMRA-UHFFFAOYSA-N 0 0 140.226 2.402 50 0 biogenic,in-vitro AEAARN CC(C)CC(=O)C(C)C 1587720 351289001 /nfs/dbraw/zinc/28/90/01/351289001.db2.gz TUIWMHDSXJWXOH-UHFFFAOYSA-N 0 0 128.215 2.258 50 0 in-vitro AEAARN Oc1cccc2scnc12 1595533 351289061 /nfs/dbraw/zinc/28/90/61/351289061.db2.gz NZFKDDMHHUEVPI-UHFFFAOYSA-N 0 0 151.190 2.002 50 0 in-vitro AEAARN CC(C)C(=O)C(C)(C)C 1587677 351289155 /nfs/dbraw/zinc/28/91/55/351289155.db2.gz OVCHQRXVZXVQNQ-UHFFFAOYSA-N 0 0 128.215 2.258 50 0 in-vitro AEAARN CC(C)(C)Br 1586729 351289215 /nfs/dbraw/zinc/28/92/15/351289215.db2.gz RKSOPLXZQNSWAS-UHFFFAOYSA-N 0 0 137.020 2.180 50 0 in-vitro AEAARN O=Cc1cc2c(Cl)nccc2o1 1591561 351289270 /nfs/dbraw/zinc/28/92/70/351289270.db2.gz JUBUEOUKRFKRFP-UHFFFAOYSA-N 0 0 181.578 2.294 50 0 in-vitro AEAARN CCOc1ccccc1 1599383 351289782 /nfs/dbraw/zinc/28/97/82/351289782.db2.gz DLRJIFUOBPOJNS-UHFFFAOYSA-N 0 0 122.167 2.085 50 0 in-vitro AEAARN CC(C)COc1ccc(O)cc1 1609199 351289867 /nfs/dbraw/zinc/28/98/67/351289867.db2.gz USCXXKRPGNJTMM-UHFFFAOYSA-N 0 0 166.220 2.427 50 0 in-vitro AEAARN CC[C@@H](C)[C@@H](O)C(C)C 1609569 351289889 /nfs/dbraw/zinc/28/98/89/351289889.db2.gz UCRQJBCLZKHOGX-SFYZADRCSA-N 0 0 130.231 2.049 50 0 AEAARN c1ccc(-c2nnn3ccccc23)cc1 1599744 351290153 /nfs/dbraw/zinc/29/01/53/351290153.db2.gz CNTOUGGARXCZSF-UHFFFAOYSA-N 0 0 195.225 2.396 50 0 AEAARN CC[C@@H](C)[C@H](O)C(C)C 1609567 351290225 /nfs/dbraw/zinc/29/02/25/351290225.db2.gz UCRQJBCLZKHOGX-HTQZYQBOSA-N 0 0 130.231 2.049 50 0 AEAARN CC(C)C[C@@H](O)C(C)C 1615754 351290797 /nfs/dbraw/zinc/29/07/97/351290797.db2.gz SNKTZHPOKPYBPT-MRVPVSSYSA-N 0 0 130.231 2.049 50 0 in-vitro AEAARN CC(C)C(C)C 1615316 351290592 /nfs/dbraw/zinc/29/05/92/351290592.db2.gz ZFFMLCVRJBZUDZ-UHFFFAOYSA-N 0 0 86.178 2.298 50 0 in-vitro AEAARN CCOc1ccc(Cl)cc1N 1628258 351290699 /nfs/dbraw/zinc/29/06/99/351290699.db2.gz UZEGGYTUIIXOIX-UHFFFAOYSA-N 0 0 171.627 2.321 50 0 in-vitro AEAARN CC[C@@H](C)[C@](C)(O)CC 1632723 351290803 /nfs/dbraw/zinc/29/08/03/351290803.db2.gz FJXOYCIYKQJAAF-HTQZYQBOSA-N 0 0 130.231 2.194 50 0 in-vitro AEAARN CC[C@@H](C)[C@@](C)(O)CC 1632725 351290872 /nfs/dbraw/zinc/29/08/72/351290872.db2.gz FJXOYCIYKQJAAF-SFYZADRCSA-N 0 0 130.231 2.194 50 0 in-vitro AEAARN O=Cc1c[nH]c2cc(F)ccc12 1627054 351290987 /nfs/dbraw/zinc/29/09/87/351290987.db2.gz CWCYUOSLRVAKQZ-UHFFFAOYSA-N 0 0 163.151 2.120 50 0 in-vitro AEAARN O=Cc1cc2ccccc2cn1 1646212 351291329 /nfs/dbraw/zinc/29/13/29/351291329.db2.gz XOYMAJLARWXZBA-UHFFFAOYSA-N 0 0 157.172 2.047 50 0 in-vitro AEAARN CC(C)=C[C@H]1[C@H](CO)C1(C)C 1656185 351291422 /nfs/dbraw/zinc/29/14/22/351291422.db2.gz HIPIENNKVJCMAP-IUCAKERBSA-N 0 0 154.253 2.217 50 0 biogenic,in-vitro AEAARN CC(C)=C[C@@H]1[C@@H](CO)C1(C)C 1656184 351291481 /nfs/dbraw/zinc/29/14/81/351291481.db2.gz HIPIENNKVJCMAP-RKDXNWHRSA-N 0 0 154.253 2.217 50 0 biogenic,in-vitro AEAARN C[C@@](O)(c1ccccc1)c1ccccn1 1651819 351291493 /nfs/dbraw/zinc/29/14/93/351291493.db2.gz JZSWVCNVNOZMFN-CYBMUJFWSA-N 0 0 199.253 2.337 50 0 in-vitro AEAARN CC(C)(O)c1ccccc1C(C)(C)O 1653056 351291567 /nfs/dbraw/zinc/29/15/67/351291567.db2.gz KSMBFKMHJGVFQO-UHFFFAOYSA-N 0 0 194.274 2.141 50 0 AEAARN CC(C)=C[C@H]1[C@@H](CO)C1(C)C 1656183 351291576 /nfs/dbraw/zinc/29/15/76/351291576.db2.gz HIPIENNKVJCMAP-DTWKUNHWSA-N 0 0 154.253 2.217 50 0 biogenic,in-vitro AEAARN CC(C)=C[C@@H]1[C@H](CO)C1(C)C 1656186 351291598 /nfs/dbraw/zinc/29/15/98/351291598.db2.gz HIPIENNKVJCMAP-BDAKNGLRSA-N 0 0 154.253 2.217 50 0 biogenic,in-vitro AEAARN S=c1cnc2ccccc2[nH]1 1670005 351292281 /nfs/dbraw/zinc/29/22/81/351292281.db2.gz INQXGZFDGDSRIF-UHFFFAOYSA-N 0 0 162.217 2.292 50 0 in-vitro AEAARN O=c1ccccn1CCc1ccccc1 1664388 351292357 /nfs/dbraw/zinc/29/23/57/351292357.db2.gz BVHQLHNISFFNNO-UHFFFAOYSA-N 0 0 199.253 2.091 50 0 in-vitro AEAARN CC(C)CC(C)(C)CO 1667607 351292435 /nfs/dbraw/zinc/29/24/35/351292435.db2.gz CWPPDTVYIJETDF-UHFFFAOYSA-N 0 0 130.231 2.051 50 0 AEAARN OCC1CCCCCCC1 1662386 351292553 /nfs/dbraw/zinc/29/25/53/351292553.db2.gz ZHPBLHYKDKSZCQ-UHFFFAOYSA-N 0 0 142.242 2.339 50 0 AEAARN CC(C)CCC[C@@H](C)CO 1678023 351292876 /nfs/dbraw/zinc/29/28/76/351292876.db2.gz RCYIBFNZRWQGNB-SECBINFHSA-N 0 0 144.258 2.441 50 0 in-vitro AEAARN C[C@@H]1C[C@H](O)CC(C)(C)C1 1672944 351292993 /nfs/dbraw/zinc/29/29/93/351292993.db2.gz BRRVXFOKWJKTGG-SFYZADRCSA-N 0 0 142.242 2.194 50 0 endogenous,in-man AEAARN OCCCCCCCCCCCO 1672960 351293018 /nfs/dbraw/zinc/29/30/18/351293018.db2.gz XSMIOONHPKRREI-UHFFFAOYSA-N 0 0 188.311 2.482 50 0 in-vitro AEAARN CCSc1ccccn1 1671802 351293175 /nfs/dbraw/zinc/29/31/75/351293175.db2.gz FNTBXHXRHAFYJT-UHFFFAOYSA-N 0 0 139.223 2.194 50 0 AEAARN CC(C)COC(=O)OCC(C)C 1672945 351293197 /nfs/dbraw/zinc/29/31/97/351293197.db2.gz UXXXZMDJQLPQPH-UHFFFAOYSA-N 0 0 174.240 2.452 50 0 AEAARN CCOP(=O)(NC(C)C)OCC 1674757 351293298 /nfs/dbraw/zinc/29/32/98/351293298.db2.gz VPWFCVRSJNVACC-UHFFFAOYSA-N 0 0 195.199 2.166 50 0 AEAARN c1ccc(Cc2ncc[nH]2)cc1 1678932 351293353 /nfs/dbraw/zinc/29/33/53/351293353.db2.gz NAPDOWNULRULLI-UHFFFAOYSA-N 0 0 158.204 2.001 50 0 in-vitro AEAARN OCCc1cccc(C(F)(F)F)c1 1675813 351293468 /nfs/dbraw/zinc/29/34/68/351293468.db2.gz YDKIPCCKZKQMDT-UHFFFAOYSA-N 0 0 190.164 2.240 50 0 in-vitro AEAARN CC/C=C/CC 1699509 351296122 /nfs/dbraw/zinc/29/61/22/351296122.db2.gz ZQDPJFUHLCOCRG-AATRIKPKSA-N 0 0 84.162 2.363 50 0 AEAARN CC(C)CCC(C)(C)O 1687031 351293950 /nfs/dbraw/zinc/29/39/50/351293950.db2.gz JPUIYNHIEXIFMV-UHFFFAOYSA-N 0 0 130.231 2.194 50 0 in-vitro AEAARN OCc1cccc2ccccc12 1680841 351293978 /nfs/dbraw/zinc/29/39/78/351293978.db2.gz PBLNHHSDYFYZNC-UHFFFAOYSA-N 0 0 158.200 2.332 50 0 in-man,metabolite AEAARN CCOc1ccc(C)cc1 1693363 351294731 /nfs/dbraw/zinc/29/47/31/351294731.db2.gz WSWPHHNIHLTAHB-UHFFFAOYSA-N 0 0 136.194 2.394 50 0 AEAARN CCOc1cccc(C)c1 1693362 351294818 /nfs/dbraw/zinc/29/48/18/351294818.db2.gz UALKQROXOHJHFG-UHFFFAOYSA-N 0 0 136.194 2.394 50 0 AEAARN CC(C)CC(=O)c1ccccn1 1691004 351294912 /nfs/dbraw/zinc/29/49/12/351294912.db2.gz ZUDCNFJWSIGUGD-UHFFFAOYSA-N 0 0 163.220 2.310 50 0 in-vitro AEAARN CC(C)CCC[C@H](C)O 1701838 351296077 /nfs/dbraw/zinc/29/60/77/351296077.db2.gz FCOUHTHQYOMLJT-QMMMGPOBSA-N 0 0 130.231 2.194 50 0 AEAARN CC(C)C1CC1 1699376 351296089 /nfs/dbraw/zinc/29/60/89/351296089.db2.gz HPBROFGYTXOJIO-UHFFFAOYSA-N 0 0 84.162 2.052 50 0 AEAARN c1ccc(CNc2cnccn2)cc1 1701964 351296279 /nfs/dbraw/zinc/29/62/79/351296279.db2.gz ITELDXFJDCTYAQ-UHFFFAOYSA-N 0 0 185.230 2.089 50 0 AEAARN OCCc1cc2ccccc2s1 1719685 351297669 /nfs/dbraw/zinc/29/76/69/351297669.db2.gz AMFBMJOMAZEXAO-UHFFFAOYSA-N 0 0 178.256 2.436 50 0 AEAARN OC12CCCCC1CCCC2 1722901 351297689 /nfs/dbraw/zinc/29/76/89/351297689.db2.gz YMWMXZXXVIICRR-UHFFFAOYSA-N 0 0 154.253 2.482 50 0 AEAARN OCCCCCCCCCCO 1758367 351299327 /nfs/dbraw/zinc/29/93/27/351299327.db2.gz FOTKYAAJKYLFFN-UHFFFAOYSA-N 0 0 174.284 2.092 50 0 in-vitro AEAARN CC(C)(O)c1cccc(F)c1 1760200 351299376 /nfs/dbraw/zinc/29/93/76/351299376.db2.gz HJYNFYSNULPWRA-UHFFFAOYSA-N 0 0 154.184 2.053 50 0 in-vitro AEAARN O[C@@H]1CCC[C@H]1c1ccccc1 1765796 351299386 /nfs/dbraw/zinc/29/93/86/351299386.db2.gz GKYMKMKCZAPNTK-WDEREUQCSA-N 0 0 162.232 2.315 50 0 in-vitro AEAARN O[C@H]1CCC[C@@H]1c1ccccc1 1765798 351299412 /nfs/dbraw/zinc/29/94/12/351299412.db2.gz GKYMKMKCZAPNTK-MNOVXSKESA-N 0 0 162.232 2.315 50 0 in-vitro AEAARN O=Cc1cc2ccccc2cc1O 1763323 351299508 /nfs/dbraw/zinc/29/95/08/351299508.db2.gz QCUNDLUTTXSPFM-UHFFFAOYSA-N 0 0 172.183 2.358 50 0 in-vitro AEAARN CCOc1cc(C)ccc1O 1841156 351299895 /nfs/dbraw/zinc/29/98/95/351299895.db2.gz ZWQBCCVEOIYNDL-UHFFFAOYSA-N 0 0 152.193 2.099 50 0 AEAARN OCc1cccc(C(F)(F)F)c1 1847545 351299905 /nfs/dbraw/zinc/29/99/05/351299905.db2.gz BXEHKCUWIODEDE-UHFFFAOYSA-N 0 0 176.137 2.198 50 0 in-vitro AEAARN CC(C)Oc1ccccc1 1841064 351299956 /nfs/dbraw/zinc/29/99/56/351299956.db2.gz ZYNMJJNWXVKJJV-UHFFFAOYSA-N 0 0 136.194 2.474 50 0 in-vitro AEAARN CCSc1cccc(N)c1 1995161 351300022 /nfs/dbraw/zinc/30/00/22/351300022.db2.gz DBQWEIGOXKOQAG-UHFFFAOYSA-N 0 0 153.250 2.381 50 0 AEAARN Oc1cccc2cccc(O)c12 1846526 351300335 /nfs/dbraw/zinc/30/03/35/351300335.db2.gz OENHRRVNRZBNNS-UHFFFAOYSA-N 0 0 160.172 2.251 50 0 biogenic,in-vitro AEAARN CC(C)CCOC(=O)c1ccco1 1845973 351300271 /nfs/dbraw/zinc/30/02/71/351300271.db2.gz FPBZWZKAUPNMMV-UHFFFAOYSA-N 0 0 182.219 2.483 50 0 in-man AEAARN S=C(S)c1ccccc1 1847768 351300308 /nfs/dbraw/zinc/30/03/08/351300308.db2.gz ZGRWZUDBZZBJQB-UHFFFAOYSA-N 0 0 154.259 2.292 50 0 AEAARN O[C@@H](c1ccccc1)C1CC1 2015912 351301134 /nfs/dbraw/zinc/30/11/34/351301134.db2.gz GOXKCYOMDINCCD-JTQLQIEISA-N 0 0 148.205 2.130 50 0 in-vitro AEAARN C[C@@H](O)c1ccccc1Cl 2019599 351301159 /nfs/dbraw/zinc/30/11/59/351301159.db2.gz DDUBOVLGCYUYFX-ZCFIWIBFSA-N 0 0 156.612 2.393 50 0 in-vitro AEAARN CC[C@@H](C)CCC(C)=O 2017373 351301234 /nfs/dbraw/zinc/30/12/34/351301234.db2.gz WYDAUGNQLUXTFB-SSDOTTSWSA-N 0 0 128.215 2.402 50 0 in-vitro AEAARN O[C@H](c1ccccc1)C1CC1 2015913 351301303 /nfs/dbraw/zinc/30/13/03/351301303.db2.gz GOXKCYOMDINCCD-SNVBAGLBSA-N 0 0 148.205 2.130 50 0 in-vitro AEAARN O[C@H]1CCCC12CCCC2 2022030 351301313 /nfs/dbraw/zinc/30/13/13/351301313.db2.gz HQZIAZCARGNEME-QMMMGPOBSA-N 0 0 140.226 2.092 50 0 AEAARN C[C@@H]1CCCC(C)(C)C1=O 2038648 351302075 /nfs/dbraw/zinc/30/20/75/351302075.db2.gz ZPVOLGVTNLDBFI-SSDOTTSWSA-N 0 0 140.226 2.402 50 0 endogenous,in-man AEAARN C[C@@](O)(c1ccccc1)C1CC1 2036576 351302253 /nfs/dbraw/zinc/30/22/53/351302253.db2.gz ODESSVLMCLJHHD-LLVKDONJSA-N 0 0 162.232 2.304 50 0 AEAARN C[C@@](O)(c1ccc(F)cc1)C1CC1 2036577 351302286 /nfs/dbraw/zinc/30/22/86/351302286.db2.gz KTXSJDVWEXYQPK-NSHDSACASA-N 0 0 180.222 2.443 50 0 AEAARN CC(C)COCC(C)C 2031621 351302442 /nfs/dbraw/zinc/30/24/42/351302442.db2.gz SZNYYWIUQFZLLT-UHFFFAOYSA-N 0 0 130.231 2.315 50 0 in-vitro AEAARN C[C@@H]1Cc2ccccc2N1 2029762 351302484 /nfs/dbraw/zinc/30/24/84/351302484.db2.gz QRWRJDVVXAXGBT-SSDOTTSWSA-N 0 0 133.194 2.043 50 0 in-vitro AEAARN CC(C)CCCCCO 2039356 351302504 /nfs/dbraw/zinc/30/25/04/351302504.db2.gz BWDBEAQIHAEVLV-UHFFFAOYSA-N 0 0 130.231 2.195 50 0 in-vitro,metabolite AEAARN CC(C)CCC[C@@H](C)O 2036681 351302567 /nfs/dbraw/zinc/30/25/67/351302567.db2.gz FCOUHTHQYOMLJT-MRVPVSSYSA-N 0 0 130.231 2.194 50 0 AEAARN CC[C@@H](C)CC(C)=O 2041126 351302796 /nfs/dbraw/zinc/30/27/96/351302796.db2.gz XUPXMIAWKPTZLZ-ZCFIWIBFSA-N 0 0 114.188 2.012 50 0 in-vitro AEAARN CC[C@@H](C(C)=O)C(C)C 2044003 351302885 /nfs/dbraw/zinc/30/28/85/351302885.db2.gz KNCSWJHMGRXEDN-MRVPVSSYSA-N 0 0 128.215 2.258 50 0 in-vitro AEAARN C[C@@H]1Cc2ccccc2C1=O 2043598 351302907 /nfs/dbraw/zinc/30/29/07/351302907.db2.gz BEKNOGMQVKBMQN-SSDOTTSWSA-N 0 0 146.189 2.062 50 0 in-vitro AEAARN c1ccc2sncc2c1 2040900 351303079 /nfs/dbraw/zinc/30/30/79/351303079.db2.gz CSNIZNHTOVFARY-UHFFFAOYSA-N 0 0 135.191 2.296 50 0 AEAARN O[C@@H]1CCC[C@H](C(F)(F)F)C1 2145728 351304059 /nfs/dbraw/zinc/30/40/59/351304059.db2.gz WGZGFRDYYXKLRB-NTSWFWBYSA-N 0 0 168.158 2.100 50 0 in-vitro AEAARN CCOc1ccc(N)cc1OCC 2166367 351304157 /nfs/dbraw/zinc/30/41/57/351304157.db2.gz IKYZLUAAOLUOFW-UHFFFAOYSA-N 0 0 181.235 2.066 50 0 in-vitro AEAARN O[C@@H]1CCC[C@@H]2CCCC[C@H]21 2145535 351304169 /nfs/dbraw/zinc/30/41/69/351304169.db2.gz NDZOISQLWLWLEW-IVZWLZJFSA-N 0 0 154.253 2.338 50 0 in-vitro AEAARN CCOP(=O)(OCC)C(=O)CC 2146733 351304333 /nfs/dbraw/zinc/30/43/33/351304333.db2.gz CTJOOSRXUOTUEF-UHFFFAOYSA-N 0 0 194.167 2.189 50 0 AEAARN CC[C@@H](C)[C@@H](C(N)=O)c1ccccc1 2165150 351304542 /nfs/dbraw/zinc/30/45/42/351304542.db2.gz JZWSIXOLZMBMNT-MWLCHTKSSA-N 0 0 191.274 2.302 50 0 AEAARN O=Cc1cscc1Br 2245228 351305063 /nfs/dbraw/zinc/30/50/63/351305063.db2.gz ZDVHJQOCVBTMOF-UHFFFAOYSA-N 0 0 191.049 2.323 50 0 in-vitro AEAARN O=Cc1cc(Cl)ccc1F 2243374 351305123 /nfs/dbraw/zinc/30/51/23/351305123.db2.gz 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/nfs/dbraw/zinc/42/06/47/351420647.db2.gz GVPZFAHDCLIWTP-UHFFFAOYSA-N 0 0 193.033 2.182 50 0 in-vitro AEAARN O=Cc1cc(F)c(Cl)cc1F 26892853 351420657 /nfs/dbraw/zinc/42/06/57/351420657.db2.gz XPZYVMBPIANKJG-UHFFFAOYSA-N 0 0 176.549 2.431 50 0 in-vitro AEAARN S=C1N=NC2(CCCC2)N=N1 27027744 351421343 /nfs/dbraw/zinc/42/13/43/351421343.db2.gz UJPOVQJJIOBJHK-UHFFFAOYSA-N 0 0 168.225 2.460 50 0 AEAARN OC1CCC(C2CCC(O)CC2)CC1 28631000 351421666 /nfs/dbraw/zinc/42/16/66/351421666.db2.gz MZXNOAWIRQFYDB-UHFFFAOYSA-N 0 0 198.306 2.089 50 0 in-vitro AEAARN Oc1cccc(-c2cccnc2)c1 29245348 351421792 /nfs/dbraw/zinc/42/17/92/351421792.db2.gz RFCXGTDHKLXNER-UHFFFAOYSA-N 0 0 171.199 2.454 50 0 AEAARN c1ccc(NCc2cncnc2)cc1 28390031 351422127 /nfs/dbraw/zinc/42/21/27/351422127.db2.gz ZPWLPYLCFBLQPR-UHFFFAOYSA-N 0 0 185.230 2.089 50 0 AEAARN S=c1[nH]cc(-c2ccncc2)[nH]1 29131732 351422164 /nfs/dbraw/zinc/42/21/64/351422164.db2.gz KQGPQDMPQIWCMX-UHFFFAOYSA-N 0 0 177.232 2.134 50 0 AEAARN O=Cc1cc2ccncc2s1 30677829 351422636 /nfs/dbraw/zinc/42/26/36/351422636.db2.gz WVSKUUMKOLSXHM-UHFFFAOYSA-N 0 0 163.201 2.109 50 0 in-vitro AEAARN S=c1nc(-c2ccccn2)cc[nH]1 31775840 351423008 /nfs/dbraw/zinc/42/30/08/351423008.db2.gz UPVNBRCSYKXAJY-UHFFFAOYSA-N 0 0 189.243 2.201 50 0 in-vitro AEAARN O=Cc1ccc2[nH]nc(Cl)c2c1 31776792 351423511 /nfs/dbraw/zinc/42/35/11/351423511.db2.gz PQBPTICJDNOFJF-UHFFFAOYSA-N 0 0 180.594 2.029 50 0 in-vitro AEAARN CCOc1ccc(Cl)c(N)c1 32006644 351424267 /nfs/dbraw/zinc/42/42/67/351424267.db2.gz YZYMNWUQZYHGJK-UHFFFAOYSA-N 0 0 171.627 2.321 50 0 in-vitro AEAARN CC(C)C(=O)Oc1cccc(C=O)c1 31975736 351424274 /nfs/dbraw/zinc/42/42/74/351424274.db2.gz QYRQCZCRIGRNCV-UHFFFAOYSA-N 0 0 192.214 2.061 50 0 AEAARN CC(C)COc1cccc(O)c1 32006377 351424477 /nfs/dbraw/zinc/42/44/77/351424477.db2.gz WTFGCLZKNHMTOD-UHFFFAOYSA-N 0 0 166.220 2.427 50 0 in-vitro AEAARN c1ccc([C@H]2CCOC2)cc1 32137525 351425639 /nfs/dbraw/zinc/42/56/39/351425639.db2.gz CQGVPYYFEIFRKZ-JTQLQIEISA-N 0 0 148.205 2.191 50 0 AEAARN c1cc2c(cc1N1CCCC1)NCC2 32008098 351425857 /nfs/dbraw/zinc/42/58/57/351425857.db2.gz NJTAKCCSSXPEAO-UHFFFAOYSA-N 0 0 188.274 2.255 50 0 AEAARN CC(C)C(=O)c1ccc(O)cc1 32144061 351426254 /nfs/dbraw/zinc/42/62/54/351426254.db2.gz HUXBPJVVEDIIEO-UHFFFAOYSA-N 0 0 164.204 2.231 50 0 AEAARN CC(C)CCc1cnccn1 32153154 351426289 /nfs/dbraw/zinc/42/62/89/351426289.db2.gz ILKAUWPPPOYQHF-UHFFFAOYSA-N 0 0 150.225 2.065 50 0 AEAARN CC(C)C[C@@H](C)C[C@@H](C)O 32153780 351426322 /nfs/dbraw/zinc/42/63/22/351426322.db2.gz YYUGBYFBCFRGNZ-RKDXNWHRSA-N 0 0 144.258 2.440 50 0 in-vitro AEAARN CC[C@@H](C)C(=O)OC(C)(C)C 32161136 351426453 /nfs/dbraw/zinc/42/64/53/351426453.db2.gz LPSJKZWOLKMCCA-SSDOTTSWSA-N 0 0 158.241 2.374 50 0 in-vitro AEAARN c1ccc(Cc2cnccn2)cc1 32152068 351426487 /nfs/dbraw/zinc/42/64/87/351426487.db2.gz QGSOPZAYKHDVDO-UHFFFAOYSA-N 0 0 170.215 2.067 50 0 AEAARN CCOc1ccc2c(c1)NCC2 32162282 351426513 /nfs/dbraw/zinc/42/65/13/351426513.db2.gz VNQYYRLBJAYXLB-UHFFFAOYSA-N 0 0 163.220 2.053 50 0 AEAARN CC(C)C[C@H](C)C[C@H](C)O 32153795 351426527 /nfs/dbraw/zinc/42/65/27/351426527.db2.gz YYUGBYFBCFRGNZ-IUCAKERBSA-N 0 0 144.258 2.440 50 0 in-vitro AEAARN CC(C)C1(O)CCCCC1 32152665 351426743 /nfs/dbraw/zinc/42/67/43/351426743.db2.gz ZZDMUVQELXJWCS-UHFFFAOYSA-N 0 0 142.242 2.338 50 0 AEAARN C[C@@H]1CC[C@@H](C)C(=O)C1 32156850 351426794 /nfs/dbraw/zinc/42/67/94/351426794.db2.gz LUGFNAYTNQMMMY-RNFRBKRXSA-N 0 0 126.199 2.012 50 0 in-vitro AEAARN C[C@H]1CC[C@@H](C)CC1=O 32156856 351426845 /nfs/dbraw/zinc/42/68/45/351426845.db2.gz LUGFNAYTNQMMMY-RQJHMYQMSA-N 0 0 126.199 2.012 50 0 in-vitro AEAARN CC(C)C[C@H](C)C[C@@H](C)O 32153785 351426850 /nfs/dbraw/zinc/42/68/50/351426850.db2.gz YYUGBYFBCFRGNZ-DTWKUNHWSA-N 0 0 144.258 2.440 50 0 in-vitro AEAARN c1ccc(CCc2cnccn2)cc1 32156583 351426901 /nfs/dbraw/zinc/42/69/01/351426901.db2.gz LQWPAMNCTNMMDB-UHFFFAOYSA-N 0 0 184.242 2.262 50 0 AEAARN c1ccc(-c2cocn2)cc1 32188738 351427368 /nfs/dbraw/zinc/42/73/68/351427368.db2.gz NTFMLYSGIKHECT-UHFFFAOYSA-N 0 0 145.161 2.342 50 0 in-vitro AEAARN C[C@@H]1CCCCN1C(=O)c1ccoc1 32903737 351428350 /nfs/dbraw/zinc/42/83/50/351428350.db2.gz CGDOAQNUZIVQEI-SECBINFHSA-N 0 0 193.246 2.294 50 0 AEAARN CC[C@@H](C)NC(=O)c1occc1C 32784324 351428686 /nfs/dbraw/zinc/42/86/86/351428686.db2.gz CRSHBCQOILSACA-MRVPVSSYSA-N 0 0 181.235 2.116 50 0 AEAARN C[C@@H]1C[C@H]1C(=O)N(C)C1CCCC1 32901610 351428869 /nfs/dbraw/zinc/42/88/69/351428869.db2.gz GEVXQPZOCJDSQG-PSASIEDQSA-N 0 0 181.279 2.043 50 0 AEAARN OCc1ccc(SC(F)F)cc1 32627931 351428997 /nfs/dbraw/zinc/42/89/97/351428997.db2.gz YKCIPFKQNNCPGG-UHFFFAOYSA-N 0 0 190.214 2.494 50 0 in-vitro AEAARN CC[C@@H](C)C(=O)NCc1cccs1 32610961 351429018 /nfs/dbraw/zinc/42/90/18/351429018.db2.gz UFIRYAWZZXUZMZ-MRVPVSSYSA-N 0 0 197.303 2.410 50 0 AEAARN CC(C)C(=O)NCC1CCCCC1 32666549 351429170 /nfs/dbraw/zinc/42/91/70/351429170.db2.gz GIVBGUZGRBHPBR-UHFFFAOYSA-N 0 0 183.295 2.339 50 0 AEAARN CC[C@@H](C)NC(=O)[C@H]1CC=CCC1 32873700 351429231 /nfs/dbraw/zinc/42/92/31/351429231.db2.gz OWSASHNLPPVCHT-ZJUUUORDSA-N 0 0 181.279 2.257 50 0 AEAARN O=Cc1csc2c1CCCC2 32919567 351429785 /nfs/dbraw/zinc/42/97/85/351429785.db2.gz RZLUUVQVCSPXKF-UHFFFAOYSA-N 0 0 166.245 2.439 50 0 in-vitro AEAARN O=c1[nH]ccc2cc(Cl)ccc12 33358963 351430006 /nfs/dbraw/zinc/43/00/06/351430006.db2.gz AVLGVJHAZWURPZ-UHFFFAOYSA-N 0 0 179.606 2.182 50 0 in-vitro AEAARN O[C@@H]1CCCC[C@@H]1C(F)(F)F 33374122 351430102 /nfs/dbraw/zinc/43/01/02/351430102.db2.gz BGAGPUHWVOHHTP-NTSWFWBYSA-N 0 0 168.158 2.100 50 0 in-vitro AEAARN O[C@@H]1CCCC[C@H]1C(F)(F)F 33374123 351430122 /nfs/dbraw/zinc/43/01/22/351430122.db2.gz BGAGPUHWVOHHTP-PHDIDXHHSA-N 0 0 168.158 2.100 50 0 in-vitro AEAARN C[C@@H]1C[C@@H]1C(=O)Nc1ccc(F)cc1 32975898 351430222 /nfs/dbraw/zinc/43/02/22/351430222.db2.gz NSASXFCSZAZNRE-XCBNKYQSSA-N 0 0 193.221 2.420 50 0 AEAARN O=c1[nH]ccc2c(Cl)cccc12 33358953 351430392 /nfs/dbraw/zinc/43/03/92/351430392.db2.gz GICPXUYMHMNYAJ-UHFFFAOYSA-N 0 0 179.606 2.182 50 0 AEAARN CC[C@@H](C)CC[C@H](C)CO 33609256 351431060 /nfs/dbraw/zinc/43/10/60/351431060.db2.gz ZEIZTVAKJXMCSQ-BDAKNGLRSA-N 0 0 144.258 2.441 50 0 AEAARN O[C@@H]1CCOc2c(Cl)cccc21 33494996 351431191 /nfs/dbraw/zinc/43/11/91/351431191.db2.gz GPVZZVRDTLSVFZ-MRVPVSSYSA-N 0 0 184.622 2.156 50 0 in-vitro AEAARN CC[C@@H](C)CC[C@@H](C)CO 33609252 351431226 /nfs/dbraw/zinc/43/12/26/351431226.db2.gz ZEIZTVAKJXMCSQ-RKDXNWHRSA-N 0 0 144.258 2.441 50 0 AEAARN CC(C)CCn1cccc1C=O 33508901 351431470 /nfs/dbraw/zinc/43/14/70/351431470.db2.gz JVGRNRKMDAVBIH-UHFFFAOYSA-N 0 0 165.236 2.347 50 0 in-vitro AEAARN O[C@H]1CCOc2ccc(Cl)cc21 33495006 351431724 /nfs/dbraw/zinc/43/17/24/351431724.db2.gz DTXFWMLTXBVKIG-QMMMGPOBSA-N 0 0 184.622 2.156 50 0 in-vitro AEAARN C[C@@H]1CC(=O)Nc2ccccc21 33798382 351432159 /nfs/dbraw/zinc/43/21/59/351432159.db2.gz GTTFYSJDNZFRLZ-SSDOTTSWSA-N 0 0 161.204 2.132 50 0 in-vitro AEAARN S=C1CCc2ccccc2N1 33754031 351432351 /nfs/dbraw/zinc/43/23/51/351432351.db2.gz UMHLZGJTGWFCGD-UHFFFAOYSA-N 0 0 163.245 2.372 50 0 AEAARN OCc1ccc2ccsc2c1 34085577 351435158 /nfs/dbraw/zinc/43/51/58/351435158.db2.gz VLGNAHUPIUNUGG-UHFFFAOYSA-N 0 0 164.229 2.394 50 0 in-vitro AEAARN Oc1cnc2cc(F)ccc2c1 34179484 351435983 /nfs/dbraw/zinc/43/59/83/351435983.db2.gz UUQVWOZRDYGRGJ-UHFFFAOYSA-N 0 0 163.151 2.080 50 0 AEAARN CCOc1ccc(O)cc1Cl 34120360 351436019 /nfs/dbraw/zinc/43/60/19/351436019.db2.gz WUCUVINNJNRVRH-UHFFFAOYSA-N 0 0 172.611 2.444 50 0 in-vitro AEAARN Oc1ccc(OCC2CC2)cc1 34143568 351436114 /nfs/dbraw/zinc/43/61/14/351436114.db2.gz QEFZFASAZLTLEU-UHFFFAOYSA-N 0 0 164.204 2.181 50 0 in-vitro AEAARN Oc1ccccc1OCC1CC1 34143567 351436127 /nfs/dbraw/zinc/43/61/27/351436127.db2.gz YDZSEXUMNNEHKE-UHFFFAOYSA-N 0 0 164.204 2.181 50 0 AEAARN Oc1ccccc1[C@H]1CCCO1 34213912 351436873 /nfs/dbraw/zinc/43/68/73/351436873.db2.gz NGIMVPGMYWVCAE-SNVBAGLBSA-N 0 0 164.204 2.244 50 0 AEAARN OCc1cc2sccc2s1 34328672 351438821 /nfs/dbraw/zinc/43/88/21/351438821.db2.gz TXYAZXBBBKENKC-UHFFFAOYSA-N 0 0 170.258 2.455 50 0 AEAARN COc1cc(N)c(Cl)cc1C 34363587 351438869 /nfs/dbraw/zinc/43/88/69/351438869.db2.gz KBJTUEYTPBMKAM-UHFFFAOYSA-N 0 0 171.627 2.239 50 0 in-vitro AEAARN CC(C)CC(=O)c1ccncc1 34354726 351438994 /nfs/dbraw/zinc/43/89/94/351438994.db2.gz OXKATPYKOFUGFU-UHFFFAOYSA-N 0 0 163.220 2.310 50 0 in-vitro AEAARN O=Cc1cc(Cl)cc(Cl)n1 34368228 351439044 /nfs/dbraw/zinc/43/90/44/351439044.db2.gz VNSCIAVHRDIZMI-UHFFFAOYSA-N 0 0 176.002 2.201 50 0 AEAARN CCOc1ccc(F)c(F)c1C=O 34414204 351439471 /nfs/dbraw/zinc/43/94/71/351439471.db2.gz AGFFKGUXHHUHOB-UHFFFAOYSA-N 0 0 186.157 2.176 50 0 in-vitro AEAARN O=Cc1nnc(-c2ccccc2)s1 34412326 351439838 /nfs/dbraw/zinc/43/98/38/351439838.db2.gz SKGLVVWEUSDARD-UHFFFAOYSA-N 0 0 190.227 2.018 50 0 AEAARN Oc1ccccc1-c1ccccn1 34408245 351439861 /nfs/dbraw/zinc/43/98/61/351439861.db2.gz HPDNGBIRSIWOST-UHFFFAOYSA-N 0 0 171.199 2.454 50 0 in-vitro AEAARN COc1cccc2c1OC(C)(C)O2 34450916 351440591 /nfs/dbraw/zinc/44/05/91/351440591.db2.gz KDXNAGRKBFINRV-UHFFFAOYSA-N 0 0 180.203 2.203 50 0 AEAARN O=Cc1nc2ccccc2n1C1CC1 34454328 351440950 /nfs/dbraw/zinc/44/09/50/351440950.db2.gz CFERBSZRGSOXQU-UHFFFAOYSA-N 0 0 186.214 2.184 50 0 AEAARN O=Cc1nc(Cl)ccc1Cl 34499733 351441323 /nfs/dbraw/zinc/44/13/23/351441323.db2.gz AXJGZYKXECWPOM-UHFFFAOYSA-N 0 0 176.002 2.201 50 0 in-vitro AEAARN OCc1ccc2cc(O)ccc2c1 34484457 351441341 /nfs/dbraw/zinc/44/13/41/351441341.db2.gz KROVHQCEBMIYGB-UHFFFAOYSA-N 0 0 174.199 2.038 50 0 AEAARN CC(C)C[C@H]1CCC(=O)C1 34477604 351441510 /nfs/dbraw/zinc/44/15/10/351441510.db2.gz HVLJAVCVDGMFKX-MRVPVSSYSA-N 0 0 140.226 2.402 50 0 in-vitro AEAARN Oc1cccc(-c2ccncc2)c1 34464348 351441540 /nfs/dbraw/zinc/44/15/40/351441540.db2.gz PHCYRGIPHDLGCF-UHFFFAOYSA-N 0 0 171.199 2.454 50 0 in-vitro AEAARN CC(C)C[C@@H]1CCC(=O)C1 34477603 351441752 /nfs/dbraw/zinc/44/17/52/351441752.db2.gz HVLJAVCVDGMFKX-QMMMGPOBSA-N 0 0 140.226 2.402 50 0 in-vitro AEAARN O=Cc1ccc2ccc(C=O)cc2c1 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