smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Brc1ccc2nnnn2c1 16124908 532966787 /nfs/dbraw/zinc/96/67/87/532966787.db2.gz BZQNWLUCQRIYFF-UHFFFAOYSA-N 0 0 199.011 0.887 50 0 in-vitro ACAARN [O-][n+]1ccnc(Cl)c1 1591232 534459508 /nfs/dbraw/zinc/45/95/08/534459508.db2.gz ICTJTHXSPXEBFR-UHFFFAOYSA-N 0 0 130.534 0.368 50 0 in-vitro ACAARN O=C1CCSC(=O)N1 3102095 534774896 /nfs/dbraw/zinc/77/48/96/534774896.db2.gz QNQQQPPRZAFLII-UHFFFAOYSA-N 0 0 131.156 0.360 50 0 ACAARN Cc1ccccc1OC(=O)CN 49804827 534825180 /nfs/dbraw/zinc/82/51/80/534825180.db2.gz MFXOYEFVGXWGKI-UHFFFAOYSA-N 0 0 165.192 0.859 50 0 ACAARN N=c1nc2ccc(Cl)cc2[n+]([O-])[nH]1 334138627 534972522 /nfs/dbraw/zinc/97/25/22/534972522.db2.gz MQFVNXNZZURUGO-UHFFFAOYSA-N 0 0 197.605 0.543 50 0 ACAARN Nc1ccn(C(F)(F)F)n1 118161426 534972860 /nfs/dbraw/zinc/97/28/60/534972860.db2.gz WLAVTCUAYOCGCM-UHFFFAOYSA-N 0 0 151.091 0.942 50 0 ACAARN Nc1nc2ccc(Cl)cc2[n+]([O-])n1 18720 534972963 /nfs/dbraw/zinc/97/29/63/534972963.db2.gz OXILOAZZXVNKSG-UHFFFAOYSA-N 0 0 196.597 0.499 50 0 ACAARN c1nc2nonc2nc1C1CC1 66091377 534975094 /nfs/dbraw/zinc/97/50/94/534975094.db2.gz MHVRXLNDNYSJKL-UHFFFAOYSA-N 0 0 162.152 0.890 50 0 ACAARN CN1C(=O)COc2cccc(N)c21 44676191 536315552 /nfs/dbraw/zinc/31/55/52/536315552.db2.gz WFBXYEPLEPAVMO-UHFFFAOYSA-N 0 0 178.191 0.624 50 0 in-vitro ACAARN CN1CCOc2cc(C=O)cnc21 19851024 536446259 /nfs/dbraw/zinc/44/62/59/536446259.db2.gz CVHLHSUUCRUZHB-UHFFFAOYSA-N 0 0 178.191 0.723 50 0 in-vitro ACAARN CN1CCOc2cc(CO)cnc21 19851018 536446324 /nfs/dbraw/zinc/44/63/24/536446324.db2.gz PPBFQXGUORHMBA-UHFFFAOYSA-N 0 0 180.207 0.403 50 0 in-vitro ACAARN COC(=O)c1cc(CO)c(C)o1 140553163 536491734 /nfs/dbraw/zinc/49/17/34/536491734.db2.gz WMMLKFQIKWKPCQ-UHFFFAOYSA-N 0 0 170.164 0.867 50 0 ACAARN Cc1ccc2nc(N)n[n+]([O-])c2c1 162055 537775857 /nfs/dbraw/zinc/77/58/57/537775857.db2.gz YXSUQKGKNZZCMV-UHFFFAOYSA-N 0 0 176.179 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OILOUMGPBHGJBV-ZETCQYMHSA-N 0 0 184.239 0.686 50 0 ACAARN CC(C)CC(=O)N1CCC(=O)N1 675070357 537780230 /nfs/dbraw/zinc/78/02/30/537780230.db2.gz UWVXJAHSRBXRQQ-UHFFFAOYSA-N 0 0 170.212 0.296 50 0 ACAARN CC(C)(C)C(=O)N1CCC(=O)N1 675069280 537780273 /nfs/dbraw/zinc/78/02/73/537780273.db2.gz FAKXFPPJYVHGEW-UHFFFAOYSA-N 0 0 170.212 0.296 50 0 ACAARN O=C1CCN(C(=O)CC2CC2)N1 675070425 537780528 /nfs/dbraw/zinc/78/05/28/537780528.db2.gz YGGWIIOHMBTEIY-UHFFFAOYSA-N 0 0 168.196 0.050 50 0 ACAARN CC(C)[C@@H](C)C(=O)N1CCC(=O)N1 675070046 537780539 /nfs/dbraw/zinc/78/05/39/537780539.db2.gz OZAAHGRHGYVLCE-SSDOTTSWSA-N 0 0 184.239 0.542 50 0 ACAARN CCCC(=O)N1CCC(=O)N1 675069990 537780896 /nfs/dbraw/zinc/78/08/96/537780896.db2.gz OAQBZFMTLMCWQY-UHFFFAOYSA-N 0 0 156.185 0.050 50 0 ACAARN CC(C)[C@H](C)C(=O)N1CCC(=O)N1 675070047 537780913 /nfs/dbraw/zinc/78/09/13/537780913.db2.gz OZAAHGRHGYVLCE-ZETCQYMHSA-N 0 0 184.239 0.542 50 0 ACAARN CCC[C@@H](C)C(=O)N1CCC(=O)N1 675070007 537780943 /nfs/dbraw/zinc/78/09/43/537780943.db2.gz OILOUMGPBHGJBV-SSDOTTSWSA-N 0 0 184.239 0.686 50 0 ACAARN C[C@H](C(=O)N1CCC(=O)N1)C(C)(C)C 675070125 537781057 /nfs/dbraw/zinc/78/10/57/537781057.db2.gz PYZOQGULKVLQDT-SSDOTTSWSA-N 0 0 198.266 0.932 50 0 ACAARN [NH3+]C1(c2cnc(C(=O)[O-])nc2)CCC1 675069455 537781136 /nfs/dbraw/zinc/78/11/36/537781136.db2.gz HHSMJQFXMGSNKO-UHFFFAOYSA-N 0 0 193.206 0.513 50 0 ACAARN CC1(C(=O)N2CCC(=O)N2)CC1 675069823 537781792 /nfs/dbraw/zinc/78/17/92/537781792.db2.gz KUHWXYYQQWKQEH-UHFFFAOYSA-N 0 0 168.196 0.050 50 0 ACAARN [NH3+]C1(c2cnc(C(=O)[O-])nc2)CC1 675069884 537782118 /nfs/dbraw/zinc/78/21/18/537782118.db2.gz LSAULVQKCSFPLU-UHFFFAOYSA-N 0 0 179.179 0.123 50 0 ACAARN Cc1nn(CC(=O)[O-])c(C)c1C[NH3+] 20397163 537784528 /nfs/dbraw/zinc/78/45/28/537784528.db2.gz YCYSQSRXBRUUDD-UHFFFAOYSA-N 0 0 183.211 0.043 50 0 ACAARN Cc1nnc2ccncc2n1 26498077 537786220 /nfs/dbraw/zinc/78/62/20/537786220.db2.gz RYAFSYUBWRLFHS-UHFFFAOYSA-N 0 0 146.153 0.728 50 0 ACAARN Cc1cc(C)n(CCC(=O)N(C)C)n1 32753165 537788437 /nfs/dbraw/zinc/78/84/37/537788437.db2.gz YGWLEKAOXDSXPT-UHFFFAOYSA-N 0 0 195.266 0.978 50 0 ACAARN Cc1nn2c(=O)ccnc2[n-]1 34283489 537791156 /nfs/dbraw/zinc/79/11/56/537791156.db2.gz FGHHBEZSBZFDJN-UHFFFAOYSA-N 0 0 150.141 0.138 50 0 ACAARN C[C@@]12C(=O)NC(=O)[C@@H]1[C@@H]1C=C[C@H]2C1 34075908 537792049 /nfs/dbraw/zinc/79/20/49/537792049.db2.gz HBCGNGXLGBFWSI-NUMRIWBASA-N 0 0 177.203 0.471 50 0 ACAARN CCCCNO 34115097 537792174 /nfs/dbraw/zinc/79/21/74/537792174.db2.gz SWTFBLUIBHXOAH-UHFFFAOYSA-N 0 0 89.138 0.765 50 0 ACAARN NS(=O)(=O)C1(Cl)CCC1 685944695 537811820 /nfs/dbraw/zinc/81/18/20/537811820.db2.gz QGWMKOUIGJSPHJ-UHFFFAOYSA-N 0 0 169.633 0.394 50 0 ACAARN [NH3+][C@@H]1C[C@@H]2C[C@H](C(=O)[O-])C[C@@H]21 685944646 537812206 /nfs/dbraw/zinc/81/22/06/537812206.db2.gz KFJMFKYYEAIWQF-ZTYPAOSTSA-N 0 0 155.197 0.444 50 0 ACAARN C[C@H]1CCC(F)(F)C(=O)N1 685944372 537812357 /nfs/dbraw/zinc/81/23/57/537812357.db2.gz WVMVYOZWXBWHGN-BYPYZUCNSA-N 0 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/nfs/dbraw/zinc/81/34/62/537813462.db2.gz KFJMFKYYEAIWQF-BNHYGAARSA-N 0 0 155.197 0.444 50 0 ACAARN C[C@H]([NH3+])c1nn(C)cc1[O-] 685939332 537813691 /nfs/dbraw/zinc/81/36/91/537813691.db2.gz RYFSOJLJCKEYBP-BYPYZUCNSA-N 0 0 141.174 0.145 50 0 ACAARN Cn1nc(N)cc1C(F)F 685944047 537814223 /nfs/dbraw/zinc/81/42/23/537814223.db2.gz BBZOBRKRSYLFLK-UHFFFAOYSA-N 0 0 147.128 0.940 50 0 ACAARN COC(=O)N1C=COCC1 685945685 537815616 /nfs/dbraw/zinc/81/56/16/537815616.db2.gz CUQZXXPLQRNWKJ-UHFFFAOYSA-N 0 0 143.142 0.556 50 0 ACAARN Cc1[nH]c2c(=O)[nH]cnc2c1C=O 685945681 537816535 /nfs/dbraw/zinc/81/65/35/537816535.db2.gz BLKLKWXCDOCGLP-UHFFFAOYSA-N 0 0 177.163 0.784 50 0 ACAARN CC(C)OC(C)(C)CS(N)(=O)=O 685945656 537817443 /nfs/dbraw/zinc/81/74/43/537817443.db2.gz OGCIAWXEWACZGA-UHFFFAOYSA-N 0 0 195.284 0.479 50 0 ACAARN CCc1n[nH]cc1N1CC[C@H](CO)C1 685948253 537822462 /nfs/dbraw/zinc/82/24/62/537822462.db2.gz DJELXGYJXZGHLH-QMMMGPOBSA-N 0 0 195.266 0.791 50 0 ACAARN CCc1n[nH]cc1N1CC[C@@H](CO)C1 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CNC(=O)C[C@@H](O)c1cccs1 38409884 537828826 /nfs/dbraw/zinc/82/88/26/537828826.db2.gz VHHJGVSCWJUOKL-ZCFIWIBFSA-N 0 0 185.248 0.918 50 0 ACAARN NS(=O)(=O)Cc1cccs1 38136988 537829042 /nfs/dbraw/zinc/82/90/42/537829042.db2.gz AQGBUFLXOVPINW-UHFFFAOYSA-N 0 0 177.250 0.537 50 0 ACAARN C[C@H](CO)Cn1cnc(N)c1 685951265 537831053 /nfs/dbraw/zinc/83/10/53/537831053.db2.gz TULHEYBFAYXMNO-LURJTMIESA-N 0 0 155.201 0.094 50 0 ACAARN COC[C@H](C)n1cnc(N)c1 685951045 537831112 /nfs/dbraw/zinc/83/11/12/537831112.db2.gz DFZBENCQXDCCMJ-LURJTMIESA-N 0 0 155.201 0.673 50 0 ACAARN Nc1nn(C2COC2)cc1Cl 685951242 537831122 /nfs/dbraw/zinc/83/11/22/537831122.db2.gz QNTISJLIMADMCY-UHFFFAOYSA-N 0 0 173.603 0.690 50 0 ACAARN Nc1cn(CCCCO)cn1 685951107 537831375 /nfs/dbraw/zinc/83/13/75/537831375.db2.gz JNBGQJWRXHHZRL-UHFFFAOYSA-N 0 0 155.201 0.238 50 0 ACAARN Nc1cn(CC(F)F)cn1 685951048 537831401 /nfs/dbraw/zinc/83/14/01/537831401.db2.gz DPOWTYXBFLCPLU-UHFFFAOYSA-N 0 0 147.128 0.730 50 0 ACAARN Nc1cnn(C2CCC2)n1 685951132 537831642 /nfs/dbraw/zinc/83/16/42/537831642.db2.gz MAMARICQGRMBSU-UHFFFAOYSA-N 0 0 138.174 0.585 50 0 ACAARN Nc1ccn(C2COC2)n1 685951297 537831771 /nfs/dbraw/zinc/83/17/71/537831771.db2.gz XOQLCZBSKWTPLO-UHFFFAOYSA-N 0 0 139.158 0.037 50 0 ACAARN Cc1cc(N)nn1C1COC1 685951035 537831936 /nfs/dbraw/zinc/83/19/36/537831936.db2.gz CDUBUIDLHFSGLJ-UHFFFAOYSA-N 0 0 153.185 0.345 50 0 ACAARN COCCCn1cnc(N)c1 685951031 537832096 /nfs/dbraw/zinc/83/20/96/537832096.db2.gz BQWYEYWUWJDZCC-UHFFFAOYSA-N 0 0 155.201 0.502 50 0 ACAARN CO[C@@H](C)Cn1cnc(N)c1 685951053 537832151 /nfs/dbraw/zinc/83/21/51/537832151.db2.gz DSISLJQABGFTEK-LURJTMIESA-N 0 0 155.201 0.500 50 0 ACAARN CCOCn1cnc(N)c1 685951158 537832617 /nfs/dbraw/zinc/83/26/17/537832617.db2.gz NGYFBNVWCNWGAR-UHFFFAOYSA-N 0 0 141.174 0.459 50 0 ACAARN CO[C@H](C)Cn1cnc(N)c1 685951054 537832829 /nfs/dbraw/zinc/83/28/29/537832829.db2.gz DSISLJQABGFTEK-ZCFIWIBFSA-N 0 0 155.201 0.500 50 0 ACAARN CCOCCn1cnc(N)c1 685951030 537832921 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163730 574410956 /nfs/dbraw/zinc/41/09/56/574410956.db2.gz DBZAKQWXICEWNW-UHFFFAOYSA-N 0 0 122.127 0.679 50 0 endogenous,in-man ACAARN CC[C@H](C)[C@@H]([NH3+])C(=O)[O-] 388314 574410986 /nfs/dbraw/zinc/41/09/86/574410986.db2.gz AGPKZVBTJJNPAG-CRCLSJGQSA-N 0 0 131.175 0.444 50 0 endogenous,in-man ACAARN CC(=O)OC(C)C 388088 574410987 /nfs/dbraw/zinc/41/09/87/574410987.db2.gz JMMWKPVZQRWMSS-UHFFFAOYSA-N 0 0 102.133 0.958 50 0 endogenous,in-man ACAARN CC[C@@H](C)[C@@H]([NH3+])C(=O)[O-] 388313 574410991 /nfs/dbraw/zinc/41/09/91/574410991.db2.gz AGPKZVBTJJNPAG-RFZPGFLSSA-N 0 0 131.175 0.444 50 0 endogenous,in-man ACAARN COC(=O)C(C)C 388287 574410994 /nfs/dbraw/zinc/41/09/94/574410994.db2.gz BHIWKHZACMWKOJ-UHFFFAOYSA-N 0 0 102.133 0.815 50 0 endogenous,in-man ACAARN CC(=O)OC[C@H]1CCCO1 388357 574410996 /nfs/dbraw/zinc/41/09/96/574410996.db2.gz AAQDYYFAFXGBFZ-SSDOTTSWSA-N 0 0 144.170 0.729 50 0 endogenous,in-man ACAARN CC[C@@H](C)[C@H]([NH3+])C(=O)[O-] 388312 574411003 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ACAARN C[n+]1ccc(C(=O)[O-])cc1 282350 342932857 /nfs/dbraw/zinc/93/28/57/342932857.db2.gz QITIEADGFBVLCV-UHFFFAOYSA-O 0 0 138.146 0.209 50 0 in-vitro ACAARN Cc1nc2ccccc2n1CC(N)=O 280814 342932870 /nfs/dbraw/zinc/93/28/70/342932870.db2.gz HSVKEPCGOQIEOZ-UHFFFAOYSA-N 0 0 189.218 0.830 50 0 ACAARN CCn1cc(CO)c(C)n1 283468 342932873 /nfs/dbraw/zinc/93/28/73/342932873.db2.gz DEJRCKAOAKAAHB-UHFFFAOYSA-N 0 0 140.186 0.704 50 0 ACAARN Cc1cc(=S)[nH]c(=O)[nH]1 330471 342933214 /nfs/dbraw/zinc/93/32/14/342933214.db2.gz LJRQBNQXRFQZGL-UHFFFAOYSA-N 0 0 142.183 0.367 50 0 ACAARN NC(=O)c1cnc2ccccc2n1 330532 342933299 /nfs/dbraw/zinc/93/32/99/342933299.db2.gz CGJMVNVWQHPASW-UHFFFAOYSA-N 0 0 173.175 0.729 50 0 in-vitro ACAARN O=C1NC(=O)[C@H](c2ccccc2)N1 161829 342930135 /nfs/dbraw/zinc/93/01/35/342930135.db2.gz NXQJDVBMMRCKQG-ZETCQYMHSA-N 0 0 176.175 0.567 50 0 in-vitro,metabolite ACAARN Cc1cc(N)cc[n+]1[O-] 331892 342933618 /nfs/dbraw/zinc/93/36/18/342933618.db2.gz RREPHEITESUMCK-UHFFFAOYSA-N 0 0 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XJSGKXZRGAIREF-UHFFFAOYSA-N 0 0 185.248 0.981 50 0 ACAARN CC1(C)C(O)C(C)(C)C1O 388207 342935532 /nfs/dbraw/zinc/93/55/32/342935532.db2.gz FQXGHZNSUOHCLO-UHFFFAOYSA-N 0 0 144.214 0.774 50 0 in-vitro ACAARN Cc1ccc(S(N)(=O)=O)cc1 388056 342935539 /nfs/dbraw/zinc/93/55/39/342935539.db2.gz LMYRWZFENFIFIT-UHFFFAOYSA-N 0 0 171.221 0.642 50 0 in-vivo ACAARN COC(=O)[C@H]1CCc2nnsc2C1 385857 342935660 /nfs/dbraw/zinc/93/56/60/342935660.db2.gz MXICCGNTVSNIDM-YFKPBYRVSA-N 0 0 198.247 0.816 50 0 ACAARN CN(N)c1ccccc1 388434 342935952 /nfs/dbraw/zinc/93/59/52/342935952.db2.gz MWOODERJGVWYJE-UHFFFAOYSA-N 0 0 122.171 0.997 50 0 ACAARN CC1(C)OC(=O)C2(CC2)C(=O)O1 388471 342935970 /nfs/dbraw/zinc/93/59/70/342935970.db2.gz AXJVPXNVESYGDT-UHFFFAOYSA-N 0 0 170.164 0.603 50 0 ACAARN CCOC(=O)C[C@@H](C)O 388764 342936005 /nfs/dbraw/zinc/93/60/05/342936005.db2.gz OMSUIQOIVADKIM-RXMQYKEDSA-N 0 0 132.159 0.320 50 0 endogenous,in-man ACAARN CC1(C)COC(CCO)OC1 389805 342936294 /nfs/dbraw/zinc/93/62/94/342936294.db2.gz HYGOOWUTSBFURW-UHFFFAOYSA-N 0 0 160.213 0.768 50 0 ACAARN CC[C@H](O)CC(=O)OC 391095 342936299 /nfs/dbraw/zinc/93/62/99/342936299.db2.gz XHFXKKFVUDJSPJ-YFKPBYRVSA-N 0 0 132.159 0.320 50 0 ACAARN NC(=O)c1ccncc1 391130 342936404 /nfs/dbraw/zinc/93/64/04/342936404.db2.gz VFQXVTODMYMSMJ-UHFFFAOYSA-N 0 0 122.127 0.181 50 0 in-vitro ACAARN CC(=O)Nc1cc(=O)[nH]c(C)n1 392456 342936841 /nfs/dbraw/zinc/93/68/41/342936841.db2.gz ZWRGJARLRINZIM-UHFFFAOYSA-N 0 0 167.168 0.037 50 0 ACAARN CC1=C[C@H](C)S(=O)(=O)C1 394803 342937424 /nfs/dbraw/zinc/93/74/24/342937424.db2.gz GVVBJZATNQKABB-LURJTMIESA-N 0 0 146.211 0.750 50 0 ACAARN CCc1ccccc1OC[C@@H](O)CO 398753 342937921 /nfs/dbraw/zinc/93/79/21/342937921.db2.gz KLIWBPMQXVJEAN-JTQLQIEISA-N 0 0 196.246 0.981 50 0 ACAARN CNC(=O)[C@H](CC(C)C)NC(C)=O 399562 342937922 /nfs/dbraw/zinc/93/79/22/342937922.db2.gz GFQFFCFJVLJXRY-QMMMGPOBSA-N 0 0 186.255 0.283 50 0 in-vitro ACAARN CC[C@H](C)[C@H](NC(C)=O)C(N)=O 399500 342937926 /nfs/dbraw/zinc/93/79/26/342937926.db2.gz WFBXRBMLCXMBBM-FSPLSTOPSA-N 0 0 172.228 0.023 50 0 ACAARN CCc1cc[n+]([O-])cc1 331027 342933503 /nfs/dbraw/zinc/93/35/03/342933503.db2.gz VFJRXOXKSUBBMR-UHFFFAOYSA-N 0 0 123.155 0.882 50 0 in-vitro ACAARN NC(=O)c1ccc[nH]1 331859 342933543 /nfs/dbraw/zinc/93/35/43/342933543.db2.gz RLOQBKJCOAXOLR-UHFFFAOYSA-N 0 0 110.116 0.114 50 0 in-vitro ACAARN Cc1cccnc1NC=O 401828 342938285 /nfs/dbraw/zinc/93/82/85/342938285.db2.gz VVSSRZAVOQVJHG-UHFFFAOYSA-N 0 0 136.154 0.958 50 0 ACAARN CC1(C)[C@@H]2CCC(=O)[C@@]1(C)NC2=O 402406 342938372 /nfs/dbraw/zinc/93/83/72/342938372.db2.gz IJVVJJPJJAOLKI-LHLIQPBNSA-N 0 0 181.235 0.880 50 0 ACAARN CC1(C)SC[NH2+][C@H]1C(=O)[O-] 402869 342938378 /nfs/dbraw/zinc/93/83/78/342938378.db2.gz PMQQFSDIECYOQV-BYPYZUCNSA-N 0 0 161.226 0.512 50 0 in-vitro ACAARN Cc1ccc2c(c1)C(=O)NC2=O 403394 342938506 /nfs/dbraw/zinc/93/85/06/342938506.db2.gz UKRUJPIJOJHCOB-UHFFFAOYSA-N 0 0 161.160 0.879 50 0 in-vitro ACAARN CN(C)c1ccc(-c2nn[nH]n2)cc1 411181 342939539 /nfs/dbraw/zinc/93/95/39/342939539.db2.gz WSHRQMGCLLHKTP-UHFFFAOYSA-N 0 0 189.222 0.933 50 0 ACAARN CC1(C)OC2(C)[C@@H](O)CC1C[C@@H]2O 851689 342941668 /nfs/dbraw/zinc/94/16/68/342941668.db2.gz JSNQSLSBBZFGBM-VHSUDJNHSA-N 0 0 186.251 0.686 50 0 endogenous,in-man ACAARN Cc1ncc(C=O)c(CO)c1O 896000 342942096 /nfs/dbraw/zinc/94/20/96/342942096.db2.gz GNKXHPULSPWUAK-UHFFFAOYSA-N 0 0 167.164 0.400 50 0 endogenous,in-man ACAARN CN1C(=O)CS/C1=C/[N+](=O)[O-] 1387310 342944633 /nfs/dbraw/zinc/94/46/33/342944633.db2.gz IVSXQNYSQUTACQ-GORDUTHDSA-N 0 0 174.181 0.267 50 0 ACAARN C[C@H]1CC(=O)Nc2nonc2N1 1424736 342945244 /nfs/dbraw/zinc/94/52/44/342945244.db2.gz NWFSKEHBGXYVIR-VKHMYHEASA-N 0 0 168.156 0.212 50 0 ACAARN Cc1n[nH]c(C)n1 1435792 342945289 /nfs/dbraw/zinc/94/52/89/342945289.db2.gz XYYXDARQOHWBPO-UHFFFAOYSA-N 0 0 97.121 0.422 50 0 in-vitro ACAARN Cc1cnccc1CO 1435953 342945327 /nfs/dbraw/zinc/94/53/27/342945327.db2.gz MWWCRZWOTAOLEX-UHFFFAOYSA-N 0 0 123.155 0.882 50 0 in-vitro ACAARN CCCC[C@H]([NH3+])C(=O)[O-] 1529322 342946627 /nfs/dbraw/zinc/94/66/27/342946627.db2.gz LRQKBLKVPFOOQJ-YFKPBYRVSA-N 0 0 131.175 0.589 50 0 endogenous,in-man ACAARN CCCCC(N)=O 1529296 342946631 /nfs/dbraw/zinc/94/66/31/342946631.db2.gz IPWFJLQDVFKJDU-UHFFFAOYSA-N 0 0 101.149 0.662 50 0 in-vitro ACAARN C[C@H]([NH3+])C(=O)CCCCCC(=O)[O-] 1532843 342946635 /nfs/dbraw/zinc/94/66/35/342946635.db2.gz GUAHPAJOXVYFON-ZETCQYMHSA-N 0 0 187.239 0.938 50 0 endogenous,world ACAARN CN1C(=O)OC(C)(C)C1=O 1530710 342946642 /nfs/dbraw/zinc/94/66/42/342946642.db2.gz IRYJRGCIQBGHIV-UHFFFAOYSA-N 0 0 143.142 0.374 50 0 fda ACAARN [NH3+]CC1CCC(C(=O)[O-])CC1 1542907 342946646 /nfs/dbraw/zinc/94/66/46/342946646.db2.gz GYDJEQRTZSCIOI-UHFFFAOYSA-N 0 0 157.213 0.836 50 0 biogenic,world ACAARN Cc1cccc(=O)n1C 1559165 342946971 /nfs/dbraw/zinc/94/69/71/342946971.db2.gz POAHPUAXLGJEIJ-UHFFFAOYSA-N 0 0 123.155 0.694 50 0 ACAARN Cc1c[nH]c2ncnc(N)c12 1556577 342947036 /nfs/dbraw/zinc/94/70/36/342947036.db2.gz ZEWNAJJTKKUMEK-UHFFFAOYSA-N 0 0 148.169 0.849 50 0 ACAARN CCCCOC(N)=O 1555339 342947060 /nfs/dbraw/zinc/94/70/60/342947060.db2.gz SKKTUOZKZKCGTB-UHFFFAOYSA-N 0 0 117.148 0.882 50 0 in-vitro ACAARN NP(N)(=O)c1ccccc1 1555385 342947068 /nfs/dbraw/zinc/94/70/68/342947068.db2.gz SIZHJVYZJFWGHF-UHFFFAOYSA-N 0 0 156.125 0.422 50 0 ACAARN CC(=O)CCCO 1562396 342947528 /nfs/dbraw/zinc/94/75/28/342947528.db2.gz JSHPTIGHEWEXRW-UHFFFAOYSA-N 0 0 102.133 0.348 50 0 in-vitro ACAARN Cc1c[n+]([O-])cc(C)c1N 1561165 342947531 /nfs/dbraw/zinc/94/75/31/342947531.db2.gz KSCISWVBHBEGGG-UHFFFAOYSA-N 0 0 138.170 0.519 50 0 in-vitro ACAARN CC[n+]1cccc([O-])c1 1566940 342947919 /nfs/dbraw/zinc/94/79/19/342947919.db2.gz CCTDQTKTUQTKFP-UHFFFAOYSA-O 0 0 124.163 0.700 50 0 ACAARN Cc1ccc(NC(=O)CO)cc1 1569043 342947924 /nfs/dbraw/zinc/94/79/24/342947924.db2.gz LHRJPJZYDVQOCC-UHFFFAOYSA-N 0 0 165.192 0.926 50 0 in-vitro ACAARN Cc1cccc2c1C(=O)NC2=O 1571181 342948195 /nfs/dbraw/zinc/94/81/95/342948195.db2.gz ABCGRFHYOYXEJV-UHFFFAOYSA-N 0 0 161.160 0.879 50 0 in-vitro ACAARN Cc1ccnc(NC(=S)C(N)=O)c1 1426776 342945246 /nfs/dbraw/zinc/94/52/46/342945246.db2.gz IOVWPQOCKBUKPO-UHFFFAOYSA-N 0 0 195.247 0.615 50 0 ACAARN CC(=O)OC(C)OC(C)=O 1648271 342954205 /nfs/dbraw/zinc/95/42/05/342954205.db2.gz ACKALUBLCWJVNB-UHFFFAOYSA-N 0 0 146.142 0.459 50 0 ACAARN Cc1ncc(CO)c(C)n1 1644844 342954209 /nfs/dbraw/zinc/95/42/09/342954209.db2.gz CLKRHIBHXHFDSI-UHFFFAOYSA-N 0 0 138.170 0.586 50 0 in-vitro ACAARN CCCC(=O)NC 1662322 342954806 /nfs/dbraw/zinc/95/48/06/342954806.db2.gz OLLZXQIFCRIRMH-UHFFFAOYSA-N 0 0 101.149 0.533 50 0 ACAARN Cc1cnccn1 1661081 342954848 /nfs/dbraw/zinc/95/48/48/342954848.db2.gz CAWHJQAVHZEVTJ-UHFFFAOYSA-N 0 0 94.117 0.785 50 0 endogenous,in-man ACAARN CCCC[C@]1(C)NC(=O)NC1=O 1661258 342954851 /nfs/dbraw/zinc/95/48/51/342954851.db2.gz DODOBUMYRADSQT-QMMMGPOBSA-N 0 0 170.212 0.775 50 0 ACAARN C[C@H]1CCC[C@@]1([NH3+])C(=O)[O-] 1665143 342955193 /nfs/dbraw/zinc/95/51/93/342955193.db2.gz HGFKBSQTLAGTNI-FSPLSTOPSA-N 0 0 143.186 0.589 50 0 ACAARN CN(C)C(=O)c1ccncc1 1664052 342955201 /nfs/dbraw/zinc/95/52/01/342955201.db2.gz WYQRNAHSMSMAMV-UHFFFAOYSA-N 0 0 150.181 0.783 50 0 ACAARN C[C@@]1(c2cccs2)NC(=O)NC1=O 1664674 342955203 /nfs/dbraw/zinc/95/52/03/342955203.db2.gz WDAZLLRXKDSCLR-QMMMGPOBSA-N 0 0 196.231 0.803 50 0 in-vitro ACAARN C=CC(=O)N(C)C 1664998 342955220 /nfs/dbraw/zinc/95/52/20/342955220.db2.gz YLGYACDQVQQZSW-UHFFFAOYSA-N 0 0 99.133 0.261 50 0 ACAARN C[N@@H+]1CCCC[C@@H]1C(=O)[O-] 1621096 342952530 /nfs/dbraw/zinc/95/25/30/342952530.db2.gz BPSLZWSRHTULGU-ZCFIWIBFSA-N 0 0 143.186 0.555 50 0 in-vitro ACAARN C[C@](O)(C(N)=O)c1ccccc1 1682342 342957939 /nfs/dbraw/zinc/95/79/39/342957939.db2.gz FWTXWYXPXGKVJG-SECBINFHSA-N 0 0 165.192 0.379 50 0 ACAARN CCC1(CC)NC(=O)NC1=O 1692914 342959308 /nfs/dbraw/zinc/95/93/08/342959308.db2.gz GWTZZUPJEUZZLU-UHFFFAOYSA-N 0 0 156.185 0.385 50 0 in-vitro ACAARN O=c1cc(-c2ccccc2)c1=O 1665559 342955234 /nfs/dbraw/zinc/95/52/34/342955234.db2.gz KLGVPAWHYZDGCX-UHFFFAOYSA-N 0 0 158.156 0.950 50 0 ACAARN O=C1NC(=O)[C@H](c2ccc(O)cc2)N1 1667941 342955946 /nfs/dbraw/zinc/95/59/46/342955946.db2.gz UMTNMIARZPDSDI-ZETCQYMHSA-N 0 0 192.174 0.273 50 0 in-vitro ACAARN O=C1NC(=O)[C@H](c2cccc(O)c2)N1 1667940 342955954 /nfs/dbraw/zinc/95/59/54/342955954.db2.gz LWIDUNBRKFUILQ-ZETCQYMHSA-N 0 0 192.174 0.273 50 0 in-vitro ACAARN Cc1cnc(N)cn1 1757519 342963803 /nfs/dbraw/zinc/96/38/03/342963803.db2.gz ZNQOALAKPLGUPH-UHFFFAOYSA-N 0 0 109.132 0.367 50 0 in-vitro ACAARN CCCN1C(=O)C=CC1=O 1751808 342963823 /nfs/dbraw/zinc/96/38/23/342963823.db2.gz DABFKTHTXOELJF-UHFFFAOYSA-N 0 0 139.154 0.321 50 0 ACAARN CC1(C)C[C@H](O)[C@@H](O)C1 1717825 342962147 /nfs/dbraw/zinc/96/21/47/342962147.db2.gz KGUCQDAECKHULR-WDSKDSINSA-N 0 0 130.187 0.528 50 0 ACAARN C[C@H](O)C(F)(F)F 2040700 342968560 /nfs/dbraw/zinc/96/85/60/342968560.db2.gz GILIYJDBJZWGBG-REOHCLBHSA-N 0 0 114.066 0.930 50 0 in-vitro ACAARN Cc1nc(C)nc(C)n1 2040675 342968565 /nfs/dbraw/zinc/96/85/65/342968565.db2.gz LASVAZQZFYZNPK-UHFFFAOYSA-N 0 0 123.159 0.797 50 0 ACAARN CCCC[C@@H]([NH3+])CC(=O)[O-] 2124046 342969802 /nfs/dbraw/zinc/96/98/02/342969802.db2.gz FUENJGFCFZKXBX-ZCFIWIBFSA-N 0 0 145.202 0.979 50 0 biogenic,in-vitro ACAARN CCCNC(=O)C(=O)NCCC 2167685 342970402 /nfs/dbraw/zinc/97/04/02/342970402.db2.gz FRZWXXLIRIYHFT-UHFFFAOYSA-N 0 0 172.228 0.039 50 0 ACAARN CCCCNC(=S)NN 2168525 342970408 /nfs/dbraw/zinc/97/04/08/342970408.db2.gz KNGDMOLRXYKGAD-UHFFFAOYSA-N 0 0 147.247 0.124 50 0 in-vitro ACAARN CC(C)NC(N)=S 1995199 342965838 /nfs/dbraw/zinc/96/58/38/342965838.db2.gz POXAIQSXNOEQGM-UHFFFAOYSA-N 0 0 118.205 0.228 50 0 in-vitro ACAARN C[C@H]1CC(=O)O1 2008398 342966196 /nfs/dbraw/zinc/96/61/96/342966196.db2.gz GSCLMSFRWBPUSK-VKHMYHEASA-N 0 0 86.090 0.322 50 0 in-vitro ACAARN CN(C)C(=O)c1ncccc1O 2004445 342966204 /nfs/dbraw/zinc/96/62/04/342966204.db2.gz KNPSJINBUZCDRE-UHFFFAOYSA-N 0 0 166.180 0.489 50 0 ACAARN CNC(=O)c1ncccc1O 2003742 342966212 /nfs/dbraw/zinc/96/62/12/342966212.db2.gz FGZZGTRXSOYHIF-UHFFFAOYSA-N 0 0 152.153 0.147 50 0 in-vitro ACAARN CC1=CCOC1=O 2015746 342966856 /nfs/dbraw/zinc/96/68/56/342966856.db2.gz VGHBEMPMIVEGJP-UHFFFAOYSA-N 0 0 98.101 0.490 50 0 in-vitro ACAARN C[C@H]1COCO1 2015909 342966868 /nfs/dbraw/zinc/96/68/68/342966868.db2.gz SBUOHGKIOVRDKY-BYPYZUCNSA-N 0 0 88.106 0.379 50 0 ACAARN Cc1nc(N)nc(Cl)n1 2016227 342966877 /nfs/dbraw/zinc/96/68/77/342966877.db2.gz BTBXQZKDOSYRDX-UHFFFAOYSA-N 0 0 144.565 0.416 50 0 in-vitro ACAARN C[C@H]1[NH2+]CCS1 2014873 342966892 /nfs/dbraw/zinc/96/68/92/342966892.db2.gz DQMLFUMEBNHPPB-BYPYZUCNSA-N 0 0 103.190 0.669 50 0 endogenous,in-man ACAARN Cc1cc(NC(N)=S)no1 2538960 342975419 /nfs/dbraw/zinc/97/54/19/342975419.db2.gz WOIJLCXJXDRMJX-UHFFFAOYSA-N 0 0 157.198 0.639 50 0 ACAARN CCn1nc(N)cc1C 2537816 342975431 /nfs/dbraw/zinc/97/54/31/342975431.db2.gz MAGGRXZKFUAOGD-UHFFFAOYSA-N 0 0 125.175 0.794 50 0 in-vitro ACAARN CC1(CO)CC1 2539257 342975432 /nfs/dbraw/zinc/97/54/32/342975432.db2.gz PIZQWRXTMGASCZ-UHFFFAOYSA-N 0 0 86.134 0.779 50 0 in-vitro ACAARN C[C@H](O)Cn1cccn1 2538788 342975452 /nfs/dbraw/zinc/97/54/52/342975452.db2.gz VPFGKEVDZXXQAV-LURJTMIESA-N 0 0 126.159 0.264 50 0 in-vitro ACAARN Cc1cc(=O)n2c(n1)SCC2 2680007 342979618 /nfs/dbraw/zinc/97/96/18/342979618.db2.gz XVTANWUGQJTFBY-UHFFFAOYSA-N 0 0 168.221 0.657 50 0 ACAARN Cc1ccc(S(=O)(=O)N2CC2)cc1 2895966 342980102 /nfs/dbraw/zinc/98/01/02/342980102.db2.gz VBNWSEVVMYMVLC-UHFFFAOYSA-N 0 0 197.259 0.999 50 0 in-vitro ACAARN CCCC[NH2+]CCS(=O)(=O)[O-] 2913677 342980113 /nfs/dbraw/zinc/98/01/13/342980113.db2.gz IPRSYPLQDZLFFB-UHFFFAOYSA-N 0 0 181.257 0.264 50 0 ACAARN CCCCN1C(=O)CNC1=S 2735634 342980120 /nfs/dbraw/zinc/98/01/20/342980120.db2.gz JIPAXYGBULGOLF-UHFFFAOYSA-N 0 0 172.253 0.503 50 0 in-vitro ACAARN CCn1cc(N)c(C(=O)NC(C)C)n1 2538903 342975406 /nfs/dbraw/zinc/97/54/06/342975406.db2.gz JMWALZLIWDKKDW-UHFFFAOYSA-N 0 0 196.254 0.623 50 0 ACAARN CCCC[C@@H](O)CO 3861506 342985441 /nfs/dbraw/zinc/98/54/41/342985441.db2.gz FHKSXSQHXQEMOK-ZCFIWIBFSA-N 0 0 118.176 0.530 50 0 in-vivo ACAARN C[C@H]1CCCC[C@H]1NC(=S)NN 3259269 342982063 /nfs/dbraw/zinc/98/20/63/342982063.db2.gz FOHGZWSUKUQQKG-NKWVEPMBSA-N 0 0 187.312 0.903 50 0 in-vitro ACAARN C[C@H]1C[C@H](C)CN(S(C)(=O)=O)C1 4286086 342990113 /nfs/dbraw/zinc/99/01/13/342990113.db2.gz MYAOILABWRNSEO-YUMQZZPRSA-N 0 0 191.296 0.924 50 0 ACAARN CC1=CSc2nnc(C)n2N1 4293933 342990127 /nfs/dbraw/zinc/99/01/27/342990127.db2.gz RHPUOPUXYYBHMN-UHFFFAOYSA-N 0 0 168.225 0.916 50 0 ACAARN CCCCOC[C@@H](O)CO 4284068 342990153 /nfs/dbraw/zinc/99/01/53/342990153.db2.gz JCYHHICXJAGYEL-ZETCQYMHSA-N 0 0 148.202 0.156 50 0 ACAARN CCn1cc(N)cc1C(=O)OC 4290337 342990160 /nfs/dbraw/zinc/99/01/60/342990160.db2.gz SOLRZPAXLFYGAT-UHFFFAOYSA-N 0 0 168.196 0.877 50 0 ACAARN Cc1cc(O)cc(=O)o1 4273393 342990164 /nfs/dbraw/zinc/99/01/64/342990164.db2.gz NSYSSMYQPLSPOD-UHFFFAOYSA-N 0 0 126.111 0.654 50 0 biogenic,in-vitro ACAARN CC1(C)CN(O)CCN1O 4325649 342990391 /nfs/dbraw/zinc/99/03/91/342990391.db2.gz LZYNOFPEHTXCTK-UHFFFAOYSA-N 0 0 146.190 0.161 50 0 ACAARN Cc1c(NC(N)=S)cnn1C 4298904 342990421 /nfs/dbraw/zinc/99/04/21/342990421.db2.gz IDPCSJVPBANTPJ-UHFFFAOYSA-N 0 0 170.241 0.384 50 0 ACAARN CN(CCO)c1nsnc1Cl 3882576 342985779 /nfs/dbraw/zinc/98/57/79/342985779.db2.gz WEJOQMYKEIAUSZ-UHFFFAOYSA-N 0 0 193.659 0.620 50 0 in-vitro ACAARN C[C@H]1CCCC[C@@]12NC(=O)NC2=O 3886021 342986094 /nfs/dbraw/zinc/98/60/94/342986094.db2.gz ZWONRJVAXSOJSB-IMTBSYHQSA-N 0 0 182.223 0.775 50 0 ACAARN Cc1cc(N)[nH]c(=O)c1 3888519 342986097 /nfs/dbraw/zinc/98/60/97/342986097.db2.gz CHRLXRRNYHEJCL-UHFFFAOYSA-N 0 0 124.143 0.266 50 0 in-vitro ACAARN C[C@H]1CCCC[C@]12NC(=O)NC2=O 3886019 342986104 /nfs/dbraw/zinc/98/61/04/342986104.db2.gz ZWONRJVAXSOJSB-RCOVLWMOSA-N 0 0 182.223 0.775 50 0 ACAARN CNC(=O)[C@@H]1CNc2ccccc2O1 3888884 342986112 /nfs/dbraw/zinc/98/61/12/342986112.db2.gz FRXGPQDQIXIIBG-VIFPVBQESA-N 0 0 192.218 0.606 50 0 in-vitro ACAARN CCCCN1CCC(N)=NC1=O 3887782 342986117 /nfs/dbraw/zinc/98/61/17/342986117.db2.gz QIWCIFXYGMXGGC-UHFFFAOYSA-N 0 0 169.228 0.969 50 0 ACAARN CC[C@H](C)N1CCC(=O)NC1=O 3887820 342986118 /nfs/dbraw/zinc/98/61/18/342986118.db2.gz YWTPQCYJVYDSBA-LURJTMIESA-N 0 0 170.212 0.727 50 0 ACAARN CC[C@H](C)N1CCC(N)=NC1=O 3887818 342986119 /nfs/dbraw/zinc/98/61/19/342986119.db2.gz PYZYLWWXHFRBDO-LURJTMIESA-N 0 0 169.228 0.968 50 0 ACAARN Cc1n[nH]c(=O)n1-c1ccccc1 4072976 342986931 /nfs/dbraw/zinc/98/69/31/342986931.db2.gz CCPJMTJIFZSNOH-UHFFFAOYSA-N 0 0 175.191 0.869 50 0 in-vitro ACAARN CC1CCC2(CC1)NC(=O)NC2=O 4218972 342989066 /nfs/dbraw/zinc/98/90/66/342989066.db2.gz YDHFGMUUNFASMP-UHFFFAOYSA-N 0 0 182.223 0.775 50 0 in-vitro ACAARN CCn1cc(C=O)cn1 4255822 342989701 /nfs/dbraw/zinc/98/97/01/342989701.db2.gz UMSDESWKSPAALM-UHFFFAOYSA-N 0 0 124.143 0.716 50 0 in-vitro ACAARN C[C@]1(O)CS[C@@](C)(O)CS1 4262098 342989795 /nfs/dbraw/zinc/98/97/95/342989795.db2.gz NHKIYYMFGJBOTK-PHDIDXHHSA-N 0 0 180.294 0.883 50 0 endogenous,in-man ACAARN Cc1nn(C)c(C)c1CO 4290896 342990092 /nfs/dbraw/zinc/99/00/92/342990092.db2.gz CIZQKYSGJAQKTI-UHFFFAOYSA-N 0 0 140.186 0.529 50 0 in-vitro ACAARN CCCCC[C@@H](O)[C@H](O)CO 4521749 342992450 /nfs/dbraw/zinc/99/24/50/342992450.db2.gz QSQGNBGEHSFMAA-HTQZYQBOSA-N 0 0 162.229 0.281 50 0 ACAARN C[C@H]1C[C@H](C)C(=O)O1 4569873 342993047 /nfs/dbraw/zinc/99/30/47/342993047.db2.gz IYJMJJJBGWGVKX-WHFBIAKZSA-N 0 0 114.144 0.958 50 0 ACAARN CCCNOCCC(C)=O 4582911 342993049 /nfs/dbraw/zinc/99/30/49/342993049.db2.gz VAARCBHAQIRZLH-UHFFFAOYSA-N 0 0 145.202 0.897 50 0 ACAARN CC1CCN(C(=S)NN)CC1 4614978 342993488 /nfs/dbraw/zinc/99/34/88/342993488.db2.gz CBOSEEGIGVVVQF-UHFFFAOYSA-N 0 0 173.285 0.467 50 0 ACAARN CN(C)N=O 4658628 342993522 /nfs/dbraw/zinc/99/35/22/342993522.db2.gz UMFJAHHVKNCGLG-UHFFFAOYSA-N 0 0 74.083 0.229 50 0 endogenous,in-man ACAARN CO[C@@]1(C)OC(=O)C(C)(C)O1 4776276 342995449 /nfs/dbraw/zinc/99/54/49/342995449.db2.gz IZSBTDRUDBFTKR-ZETCQYMHSA-N 0 0 160.169 0.659 50 0 ACAARN C[C@H]1CC(=O)c2cnc(N)nc2C1 4777191 342995457 /nfs/dbraw/zinc/99/54/57/342995457.db2.gz JZVAVPSXDGOXIX-RXMQYKEDSA-N 0 0 177.207 0.824 50 0 ACAARN Cc1cccc(C[C@@H]([NH3+])C(=O)[O-])c1O 4796114 342995599 /nfs/dbraw/zinc/99/55/99/342995599.db2.gz KCESBTBEBDNITB-MRVPVSSYSA-N 0 0 195.218 0.655 50 0 ACAARN C[C@H](C(=O)[O-])[NH+](C)C 4829415 342996131 /nfs/dbraw/zinc/99/61/31/342996131.db2.gz QCYOIFVBYZNUNW-SCSAIBSYSA-N 0 0 117.148 0.021 50 0 in-vivo ACAARN Cc1[nH]cnc1C=O 4807266 342996165 /nfs/dbraw/zinc/99/61/65/342996165.db2.gz KMWCSNCNHSEXIF-UHFFFAOYSA-N 0 0 110.116 0.531 50 0 in-vitro ACAARN CN(C)c1ccc(N)c(N)c1 4823570 342996167 /nfs/dbraw/zinc/99/61/67/342996167.db2.gz AEPYIICGYIUTCV-UHFFFAOYSA-N 0 0 151.213 0.917 50 0 ACAARN Cc1cc(=O)[nH]c2nncn12 4818276 342996174 /nfs/dbraw/zinc/99/61/74/342996174.db2.gz KNDVOXYNXZHWSJ-UHFFFAOYSA-N 0 0 150.141 0.138 50 0 ACAARN Cc1nc(N)c2c[nH]nc2n1 4353371 342991024 /nfs/dbraw/zinc/99/10/24/342991024.db2.gz BBEHITOHXPPLSS-UHFFFAOYSA-N 0 0 149.157 0.244 50 0 in-vitro ACAARN CNC(=O)c1ccc2c(c1)CCO2 4362168 342991044 /nfs/dbraw/zinc/99/10/44/342991044.db2.gz JUHNCYYASNITKR-UHFFFAOYSA-N 0 0 177.203 0.981 50 0 ACAARN Cc1[nH]nc2ncnc(N)c12 4353327 342991126 /nfs/dbraw/zinc/99/11/26/342991126.db2.gz VQXHGXDVBHJJJU-UHFFFAOYSA-N 0 0 149.157 0.244 50 0 in-vitro ACAARN CC[C@H]1NC(=O)NC(C)=C1C(=O)OC 4342609 342991129 /nfs/dbraw/zinc/99/11/29/342991129.db2.gz AHRPACGURYDQKJ-ZCFIWIBFSA-N 0 0 198.222 0.525 50 0 ACAARN CC[C@H](C)N1C(=O)CNC1=S 4940171 342996883 /nfs/dbraw/zinc/99/68/83/342996883.db2.gz OEZFDTBNAXLZAV-YFKPBYRVSA-N 0 0 172.253 0.502 50 0 ACAARN CCc1[nH]nc(N)c1C 4953860 342996903 /nfs/dbraw/zinc/99/69/03/342996903.db2.gz KPWCURLGTSCHNE-UHFFFAOYSA-N 0 0 125.175 0.863 50 0 in-vitro ACAARN CC[C@H](C)O[C@H]1CCS(=O)(=O)C1 4954839 342996909 /nfs/dbraw/zinc/99/69/09/342996909.db2.gz FMKJXIHFIUPHHN-YUMQZZPRSA-N 0 0 192.280 0.989 50 0 ACAARN C[C@H](c1cc[nH]n1)n1cncn1 5211668 342999772 /nfs/dbraw/zinc/99/97/72/342999772.db2.gz JUQYUICLZWLXOV-ZCFIWIBFSA-N 0 0 163.184 0.611 50 0 ACAARN O=C1CCC(=O)N1C[C@@H]1CS1 5282733 343000387 /nfs/dbraw/zinc/00/03/87/343000387.db2.gz OJBYQQZPMRAOPF-RXMQYKEDSA-N 0 0 171.221 0.251 50 0 ACAARN C[C@H]1CCNC1=O 5226942 343000388 /nfs/dbraw/zinc/00/03/88/343000388.db2.gz AOCWQPKHSMJWPL-BYPYZUCNSA-N 0 0 99.133 0.142 50 0 ACAARN CC1(O)CCC(=O)CC1 5447714 343003105 /nfs/dbraw/zinc/00/31/05/343003105.db2.gz MACNVPBGMHPCML-UHFFFAOYSA-N 0 0 128.171 0.881 50 0 in-vitro ACAARN CC1(C)SC(N)=NC1=O 5459811 343003106 /nfs/dbraw/zinc/00/31/06/343003106.db2.gz IDALNGXBOPPKGA-UHFFFAOYSA-N 0 0 144.199 0.353 50 0 in-vitro ACAARN CC1(C)C[C@@H](O)CO1 5454763 343003137 /nfs/dbraw/zinc/00/31/37/343003137.db2.gz MPEYEQCMWJLKJQ-RXMQYKEDSA-N 0 0 116.160 0.546 50 0 in-vitro ACAARN CC(C)[C@@H]1NC(=S)NC1=O 5458055 343003138 /nfs/dbraw/zinc/00/31/38/343003138.db2.gz GURMTLNBOLCYOV-BYPYZUCNSA-N 0 0 158.226 0.015 50 0 ACAARN 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/nfs/dbraw/zinc/01/90/29/343019029.db2.gz MVKDNXIKAWKCCS-UHFFFAOYSA-N 0 0 109.128 0.683 50 0 in-vitro ACAARN Cc1cc(=O)n2c(C)nnc2[nH]1 8772757 343021075 /nfs/dbraw/zinc/02/10/75/343021075.db2.gz IXORZRDOCURLJZ-UHFFFAOYSA-N 0 0 164.168 0.447 50 0 ACAARN Cc1nc2[nH]c(N)nn2c(=O)c1Cl 8995865 343021252 /nfs/dbraw/zinc/02/12/52/343021252.db2.gz OUNARGWFBPYMRJ-UHFFFAOYSA-N 0 0 199.601 0.374 50 0 ACAARN CNC(=O)c1cccc(C(=O)OC)c1 10291801 343021990 /nfs/dbraw/zinc/02/19/90/343021990.db2.gz YHIDWINLPJYINB-UHFFFAOYSA-N 0 0 193.202 0.833 50 0 ACAARN CNC(=O)NC1CCCC1 9875465 343022102 /nfs/dbraw/zinc/02/21/02/343022102.db2.gz UQHLFZVUHJUWGD-UHFFFAOYSA-N 0 0 142.202 0.858 50 0 ACAARN CNC(=O)COc1cccc(F)c1 10154879 343022110 /nfs/dbraw/zinc/02/21/10/343022110.db2.gz FVRLPKCNOYWRNA-UHFFFAOYSA-N 0 0 183.182 0.951 50 0 ACAARN Cc1nc(N)nc(C)c1C 10154875 343022115 /nfs/dbraw/zinc/02/21/15/343022115.db2.gz PGKDWIZGAJVLNB-UHFFFAOYSA-N 0 0 137.186 0.984 50 0 in-vitro ACAARN CC(C)Cc1nnc(CN)o1 11585590 343022996 /nfs/dbraw/zinc/02/29/96/343022996.db2.gz FWUGLXCOMNFGEC-UHFFFAOYSA-N 0 0 155.201 0.727 50 0 ACAARN Cc1cnc(CN)o1 11587002 343023020 /nfs/dbraw/zinc/02/30/20/343023020.db2.gz FKQACWXKOPSSDV-UHFFFAOYSA-N 0 0 112.132 0.442 50 0 in-vitro ACAARN Cc1nnc([C@@H](C)N)o1 11586026 343023050 /nfs/dbraw/zinc/02/30/50/343023050.db2.gz BOIJSRQQRMVLPC-GSVOUGTGSA-N 0 0 127.147 0.398 50 0 in-vitro ACAARN CCc1nnc(CN)o1 11585584 343023065 /nfs/dbraw/zinc/02/30/65/343023065.db2.gz KOTDRRFYMZMLEK-UHFFFAOYSA-N 0 0 127.147 0.091 50 0 in-vitro ACAARN C[C@](C[NH3+])(Cc1ccncc1)C(=O)[O-] 11633090 343023544 /nfs/dbraw/zinc/02/35/44/343023544.db2.gz GIAAAQQDRNWTNR-SNVBAGLBSA-N 0 0 194.234 0.674 50 0 ACAARN Cc1ccnn1CCC(N)=S 12394422 343029584 /nfs/dbraw/zinc/02/95/84/343029584.db2.gz STXYJLSVRKYTMO-UHFFFAOYSA-N 0 0 169.253 0.868 50 0 ACAARN CC[C@H](C)N1C[C@H](C(N)=O)CC1=O 12404672 343030857 /nfs/dbraw/zinc/03/08/57/343030857.db2.gz LEKCWODOYZKEOP-NKWVEPMBSA-N 0 0 184.239 0.119 50 0 in-vitro ACAARN Cc1nc2ccc(N)cc2c(=O)[nH]1 12463265 343031461 /nfs/dbraw/zinc/03/14/61/343031461.db2.gz TVNZEXKYMVFLFH-UHFFFAOYSA-N 0 0 175.191 0.814 50 0 ACAARN CNC(=O)c1ccc(C)c(N)c1 12536995 343031888 /nfs/dbraw/zinc/03/18/88/343031888.db2.gz NXFCCUBWWTWZGE-UHFFFAOYSA-N 0 0 164.208 0.937 50 0 in-vitro ACAARN Cc1cnc2c(=O)[nH]c(N)nc2n1 12656643 343031957 /nfs/dbraw/zinc/03/19/57/343031957.db2.gz PCUYCAHGIFPOSO-UHFFFAOYSA-N 0 0 177.167 0.016 50 0 biogenic,in-vitro ACAARN CN(CC(N)=O)Cc1ccccc1F 12923537 343032597 /nfs/dbraw/zinc/03/25/97/343032597.db2.gz LZHBCUMHCCPBDC-UHFFFAOYSA-N 0 0 196.225 0.743 50 0 ACAARN CCc1c[nH]cn1 13229600 343033788 /nfs/dbraw/zinc/03/37/88/343033788.db2.gz NJQHZENQKNIRSY-UHFFFAOYSA-N 0 0 96.133 0.972 50 0 in-vitro ACAARN Cc1cc(N)cc(S(N)(=O)=O)c1 11736755 343024592 /nfs/dbraw/zinc/02/45/92/343024592.db2.gz GPWUBBOVISAQNM-UHFFFAOYSA-N 0 0 186.236 0.225 50 0 ACAARN C[C@]12C[C@H]3OC(=O)C[C@@]3(CCO1)O2 13380091 343034749 /nfs/dbraw/zinc/03/47/49/343034749.db2.gz QIUBALCNECIHCV-BWVDBABLSA-N 0 0 184.191 0.598 50 0 biogenic ACAARN C[C@H]1CC[C@H](C(=O)[O-])C[NH2+]1 13512914 343035652 /nfs/dbraw/zinc/03/56/52/343035652.db2.gz ITWDDDADSFZADI-WDSKDSINSA-N 0 0 143.186 0.459 50 0 in-vitro ACAARN CC1(C)CCNC1=O 13755860 343037503 /nfs/dbraw/zinc/03/75/03/343037503.db2.gz IYZVTTRRGCJXGK-UHFFFAOYSA-N 0 0 113.160 0.533 50 0 in-vitro ACAARN CNC(=O)[C@@H](O)c1ccccc1 14502844 343039032 /nfs/dbraw/zinc/03/90/32/343039032.db2.gz MXAUJGXTIIVWRS-QMMMGPOBSA-N 0 0 165.192 0.466 50 0 ACAARN CCC(=O)C(=O)OC 14619056 343039580 /nfs/dbraw/zinc/03/95/80/343039580.db2.gz XPIWVCAMONZQCP-UHFFFAOYSA-N 0 0 116.116 0.139 50 0 in-vitro ACAARN Cc1c[nH]ccc1=O 14982930 343040652 /nfs/dbraw/zinc/04/06/52/343040652.db2.gz RZUBLMCZJPIOPF-UHFFFAOYSA-N 0 0 109.128 0.683 50 0 in-vitro ACAARN C[C@H](CC(=O)[O-])[NH+](C)C 13347100 343034170 /nfs/dbraw/zinc/03/41/70/343034170.db2.gz SURVRMRLLSFWHA-RXMQYKEDSA-N 0 0 131.175 0.411 50 0 in-vitro ACAARN CC[C@H](C(=O)[O-])[NH+](C)C 13346995 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195.284 0.087 50 0 ACAARN CCCC[C@H](C)S(N)(=O)=O 50350696 166924513 /nfs/dbraw/zinc/92/45/13/166924513.db2.gz VBYBSBGCKDDXBU-LURJTMIESA-N 0 0 165.258 0.854 50 0 in-vitro ACAARN CCCN(C)C(=O)[C@@H]1CSCN1 96301093 166937410 /nfs/dbraw/zinc/93/74/10/166937410.db2.gz RQLLSUVQTLENGB-ZETCQYMHSA-N 0 0 188.296 0.517 50 0 ACAARN CCCN1C(=O)CNC1=S 7262256 166961816 /nfs/dbraw/zinc/96/18/16/166961816.db2.gz IHKDRPOYGQYGPI-UHFFFAOYSA-N 0 0 158.226 0.113 50 0 in-vitro ACAARN CCC[NH+]1CCC(O)(C(=O)[O-])CC1 33414677 166963597 /nfs/dbraw/zinc/96/35/97/166963597.db2.gz RJBSZFHHAVHGOX-UHFFFAOYSA-N 0 0 187.239 0.308 50 0 in-vitro ACAARN CCCN1C[C@H](C(=O)OC)CC1=O 113466525 166971342 /nfs/dbraw/zinc/97/13/42/166971342.db2.gz NABHMFIRGUWGTR-SSDOTTSWSA-N 0 0 185.223 0.418 50 0 in-vitro ACAARN CCCNC(=O)CC 1599027 166976975 /nfs/dbraw/zinc/97/69/75/166976975.db2.gz YUMCRXLLWKQDJY-UHFFFAOYSA-N 0 0 115.176 0.923 50 0 ACAARN CCCNC(=O)N1CCN(C)CC1 6704616 166978678 /nfs/dbraw/zinc/97/86/78/166978678.db2.gz FMYNCYDORCRGJY-UHFFFAOYSA-N 0 0 185.271 0.353 50 0 ACAARN CCCNC(=O)[C@H]1CCCO1 2747300 166982669 /nfs/dbraw/zinc/98/26/69/166982669.db2.gz OGCKAWAZXMMQRG-SSDOTTSWSA-N 0 0 157.213 0.692 50 0 ACAARN CCCNC(=O)c1c(N)cnn1C 2537016 166983094 /nfs/dbraw/zinc/98/30/94/166983094.db2.gz SDHYCZUADSAQNA-UHFFFAOYSA-N 0 0 182.227 0.142 50 0 ACAARN CCCNC(=O)c1ccc(N)cn1 83964064 166983225 /nfs/dbraw/zinc/98/32/25/166983225.db2.gz UCAAZCOQJRAGDI-UHFFFAOYSA-N 0 0 179.223 0.804 50 0 in-vitro ACAARN CCCNC(=O)c1ccn[nH]1 5634004 166983644 /nfs/dbraw/zinc/98/36/44/166983644.db2.gz APTIFACYPAKRKK-UHFFFAOYSA-N 0 0 153.185 0.550 50 0 ACAARN CCCNCC(=O)OC 97550217 166984704 /nfs/dbraw/zinc/98/47/04/166984704.db2.gz QBMDDFSROMFCGA-UHFFFAOYSA-N 0 0 131.175 0.159 50 0 in-vitro ACAARN CCC[NH2+][C@H](C(=O)[O-])c1cnn(C)c1 37182045 166998147 /nfs/dbraw/zinc/99/81/47/166998147.db2.gz NBISGEKHLYMXPF-QMMMGPOBSA-N 0 0 197.238 0.545 50 0 biogenic ACAARN CCCN[C@H](C)C(=O)OCC 37459326 167001358 /nfs/dbraw/zinc/00/13/58/167001358.db2.gz CYMZOMZDCGFPGW-SSDOTTSWSA-N 0 0 159.229 0.938 50 0 ACAARN CCCN[C@H](COC)C(=O)OCC 45507060 167001851 /nfs/dbraw/zinc/00/18/51/167001851.db2.gz OCHUJOSLOAGGTL-MRVPVSSYSA-N 0 0 189.255 0.564 50 0 ACAARN CCCO 895969 167007954 /nfs/dbraw/zinc/00/79/54/167007954.db2.gz BDERNNFJNOPAEC-UHFFFAOYSA-N 0 0 60.096 0.389 50 0 endogenous,world ACAARN CCCNc1nonc1N 2279415 167009274 /nfs/dbraw/zinc/00/92/74/167009274.db2.gz AZCJYTQJDKPDJZ-UHFFFAOYSA-N 0 0 142.162 0.474 50 0 ACAARN CCCNc1[nH]c(=O)nnc1C 1806103 167009476 /nfs/dbraw/zinc/00/94/76/167009476.db2.gz ZUWMDGWNMUXYLP-UHFFFAOYSA-N 0 0 168.200 0.295 50 0 ACAARN CCCNc1nc(OC)nc(OC)n1 2485279 167009493 /nfs/dbraw/zinc/00/94/93/167009493.db2.gz BYDPJUNIVPXOCF-UHFFFAOYSA-N 0 0 198.226 0.711 50 0 ACAARN CCCOC(=O)c1ccc(=O)[nH]c1 36324942 167010141 /nfs/dbraw/zinc/01/01/41/167010141.db2.gz VVXAJLVPSIIACP-UHFFFAOYSA-N 0 0 181.191 0.942 50 0 ACAARN CCCOC=O 2041068 167010281 /nfs/dbraw/zinc/01/02/81/167010281.db2.gz KFNNIILCVOLYIR-UHFFFAOYSA-N 0 0 88.106 0.569 50 0 endogenous,in-man ACAARN CCCOC(C)=O 1697403 167010650 /nfs/dbraw/zinc/01/06/50/167010650.db2.gz YKYONYBAUNKHLG-UHFFFAOYSA-N 0 0 102.133 0.960 50 0 endogenous,world ACAARN CCCOC(=O)[C@H](C)O 4291190 167010756 /nfs/dbraw/zinc/01/07/56/167010756.db2.gz ILVGAIQLOCKNQA-YFKPBYRVSA-N 0 0 132.159 0.320 50 0 ACAARN CCCOC(N)=O 1680421 167011382 /nfs/dbraw/zinc/01/13/82/167011382.db2.gz YNTOKMNHRPSGFU-UHFFFAOYSA-N 0 0 103.121 0.492 50 0 in-vitro ACAARN CCCOC(=O)[C@H](C)N 96347257 167012778 /nfs/dbraw/zinc/01/27/78/167012778.db2.gz GSMUZACKUHJQDP-YFKPBYRVSA-N 0 0 131.175 0.287 50 0 ACAARN CCCOC(=O)[C@@H](C)O 2527911 167012872 /nfs/dbraw/zinc/01/28/72/167012872.db2.gz ILVGAIQLOCKNQA-RXMQYKEDSA-N 0 0 132.159 0.320 50 0 ACAARN CCCOCCO 4283944 167013187 /nfs/dbraw/zinc/01/31/87/167013187.db2.gz YEYKMVJDLWJFOA-UHFFFAOYSA-N 0 0 104.149 0.405 50 0 ACAARN CCCO[C@@H](CC)C(N)=O 10154894 167013476 /nfs/dbraw/zinc/01/34/76/167013476.db2.gz UEOCEZZSIWWPJR-LURJTMIESA-N 0 0 145.202 0.677 50 0 ACAARN CCCOCCCO 1850587 167013604 /nfs/dbraw/zinc/01/36/04/167013604.db2.gz LDMRLRNXHLPZJN-UHFFFAOYSA-N 0 0 118.176 0.795 50 0 ACAARN CCCOC[C@H](C)O 2039439 167013977 /nfs/dbraw/zinc/01/39/77/167013977.db2.gz FENFUOGYJVOCRY-LURJTMIESA-N 0 0 118.176 0.794 50 0 ACAARN CCCOC[C@H]1COC(=O)O1 169154087 167014235 /nfs/dbraw/zinc/01/42/35/167014235.db2.gz KGLVTRMNQADMLB-LURJTMIESA-N 0 0 160.169 0.948 50 0 ACAARN CCCOC[C@@H](C)O 2039438 167014694 /nfs/dbraw/zinc/01/46/94/167014694.db2.gz FENFUOGYJVOCRY-ZCFIWIBFSA-N 0 0 118.176 0.794 50 0 ACAARN CCCOCCOCCO 2545292 167015010 /nfs/dbraw/zinc/01/50/10/167015010.db2.gz DJCYDDALXPHSHR-UHFFFAOYSA-N 0 0 148.202 0.422 50 0 ACAARN CCCOC[C@@H]1COC(=O)O1 169154000 167015062 /nfs/dbraw/zinc/01/50/62/167015062.db2.gz KGLVTRMNQADMLB-ZCFIWIBFSA-N 0 0 160.169 0.948 50 0 ACAARN CCCON 2388227 167015429 /nfs/dbraw/zinc/01/54/29/167015429.db2.gz PRAARDGLAWZXML-UHFFFAOYSA-N 0 0 75.111 0.287 50 0 in-vitro ACAARN CCCO[N+](=O)[O-] 2031640 167016025 /nfs/dbraw/zinc/01/60/25/167016025.db2.gz JNTOKFNBDFMTIV-UHFFFAOYSA-N 0 0 105.093 0.605 50 0 ACAARN CCCO[C@H](CC)C(N)=O 10154896 167017079 /nfs/dbraw/zinc/01/70/79/167017079.db2.gz UEOCEZZSIWWPJR-ZCFIWIBFSA-N 0 0 145.202 0.677 50 0 ACAARN CCCOc1ccc(N)nn1 21300811 167019877 /nfs/dbraw/zinc/01/98/77/167019877.db2.gz YXEDABZQSZKQKZ-UHFFFAOYSA-N 0 0 153.185 0.848 50 0 in-vitro ACAARN CCCOc1cncc(NN)n1 70569995 167021255 /nfs/dbraw/zinc/02/12/55/167021255.db2.gz PEHWGHNCYXXCTF-UHFFFAOYSA-N 0 0 168.200 0.551 50 0 ACAARN CCCS(=O)(=O)N(C)C[C@@H](C)O 51820504 167021472 /nfs/dbraw/zinc/02/14/72/167021472.db2.gz NRCYWLPDIFEZFB-SSDOTTSWSA-N 0 0 195.284 0.039 50 0 ACAARN CCCOc1ncccc1C(N)=O 204511878 167021634 /nfs/dbraw/zinc/02/16/34/167021634.db2.gz NXQJBRLUNCIHHF-UHFFFAOYSA-N 0 0 180.207 0.969 50 0 ACAARN CCCS(=O)(=O)CC(C)=O 32156575 167021928 /nfs/dbraw/zinc/02/19/28/167021928.db2.gz GIBVRWNWIPWWSI-UHFFFAOYSA-N 0 0 164.226 0.400 50 0 ACAARN CCCOc1coc(CO)cc1=O 36139701 167022650 /nfs/dbraw/zinc/02/26/50/167022650.db2.gz YBDOGBLJVCCXPL-UHFFFAOYSA-N 0 0 184.191 0.921 50 0 ACAARN CCCS(=O)(=O)N(C)C[C@H](C)O 51820505 167022688 /nfs/dbraw/zinc/02/26/88/167022688.db2.gz NRCYWLPDIFEZFB-ZETCQYMHSA-N 0 0 195.284 0.039 50 0 ACAARN CCCS(=O)(=O)N1CCOCC1 45929366 167022780 /nfs/dbraw/zinc/02/27/80/167022780.db2.gz OATXOVAHELKHRE-UHFFFAOYSA-N 0 0 193.268 0.058 50 0 ACAARN CCCSC[C@@H]([NH3+])C(=O)[O-] 5836963 167023586 /nfs/dbraw/zinc/02/35/86/167023586.db2.gz WAAGBMYUYFBZIW-RXMQYKEDSA-N 0 0 163.242 0.542 50 0 endogenous,in-man ACAARN CCCSC[C@H]([NH3+])C(=O)[O-] 5836947 167024622 /nfs/dbraw/zinc/02/46/22/167024622.db2.gz WAAGBMYUYFBZIW-YFKPBYRVSA-N 0 0 163.242 0.542 50 0 endogenous,in-man ACAARN CCCSc1ncnc(N)n1 20595762 167025541 /nfs/dbraw/zinc/02/55/41/167025541.db2.gz VKGHXHORCDZTMY-UHFFFAOYSA-N 0 0 170.241 0.956 50 0 ACAARN CCCSc1nc(N)n[nH]1 2211935 167026872 /nfs/dbraw/zinc/02/68/72/167026872.db2.gz QHVJBTKSUVKKPP-UHFFFAOYSA-N 0 0 158.230 0.889 50 0 in-vitro ACAARN CCCSc1nc(N)cc(=O)[nH]1 8628361 167026894 /nfs/dbraw/zinc/02/68/94/167026894.db2.gz TVQXCOASVPHSTK-UHFFFAOYSA-N 0 0 185.252 0.854 50 0 ACAARN CCC[C@@H](C(=O)[O-])[NH+](C)C 22122603 167027314 /nfs/dbraw/zinc/02/73/14/167027314.db2.gz HVNMCCPQUIEPCT-LURJTMIESA-N 0 0 145.202 0.801 50 0 in-vitro ACAARN CCC[C@@H](C)C(=O)NCC(=O)OC 35249110 167029117 /nfs/dbraw/zinc/02/91/17/167029117.db2.gz OCLGCOWJHSKNEU-SSDOTTSWSA-N 0 0 187.239 0.712 50 0 ACAARN CCC[C@@H](C)C(N)=O 1670545 167030368 /nfs/dbraw/zinc/03/03/68/167030368.db2.gz NTLKAXQBFYZMAH-RXMQYKEDSA-N 0 0 115.176 0.908 50 0 ACAARN CCC[C@@H](C)CS(N)(=O)=O 50350540 167032346 /nfs/dbraw/zinc/03/23/46/167032346.db2.gz KUPZDLNZQVUSOE-ZCFIWIBFSA-N 0 0 165.258 0.711 50 0 in-vitro ACAARN CCC[C@@H](C)S(N)(=O)=O 3631470 167036624 /nfs/dbraw/zinc/03/66/24/167036624.db2.gz RJKFMNAOIIXTBV-RXMQYKEDSA-N 0 0 151.231 0.464 50 0 in-vitro ACAARN CCC[C@@H](C)[C@@H]([NH3+])C(=O)[O-] 13355121 167038494 /nfs/dbraw/zinc/03/84/94/167038494.db2.gz KWSUGULOZFMUDH-PHDIDXHHSA-N 0 0 145.202 0.835 50 0 in-vitro ACAARN CCC[C@@H](C)[C@H]([NH3+])C(=O)[O-] 13355117 167039889 /nfs/dbraw/zinc/03/98/89/167039889.db2.gz KWSUGULOZFMUDH-RITPCOANSA-N 0 0 145.202 0.835 50 0 in-vitro ACAARN CCC[C@@H](C[NH3+])C(=O)[O-] 44396311 167042356 /nfs/dbraw/zinc/04/23/56/167042356.db2.gz SPVZHUGRMDRKAC-YFKPBYRVSA-N 0 0 131.175 0.446 50 0 in-vitro ACAARN CCC[C@@H]([NH3+])CCC(=O)[O-] 2090489 167043369 /nfs/dbraw/zinc/04/33/69/167043369.db2.gz RTSZVAMHOHOBIK-ZCFIWIBFSA-N 0 0 145.202 0.979 50 0 biogenic ACAARN CCC[C@@H](N)C(=O)OC 35402152 167043543 /nfs/dbraw/zinc/04/35/43/167043543.db2.gz VXGRMCZTYDXKQW-RXMQYKEDSA-N 0 0 131.175 0.287 50 0 in-vitro ACAARN CCC[C@@H]([NH3+])CC(=O)[O-] 2584600 167043639 /nfs/dbraw/zinc/04/36/39/167043639.db2.gz YIJFIIXHVSHQEN-RXMQYKEDSA-N 0 0 131.175 0.589 50 0 in-man ACAARN CCC[C@@H]([NH3+])C(=O)[O-] 391822 167044450 /nfs/dbraw/zinc/04/44/50/167044450.db2.gz SNDPXSYFESPGGJ-SCSAIBSYSA-N 0 0 117.148 0.198 50 0 endogenous,in-man ACAARN CCC[C@@H](N)C(=O)OCC 21984512 167044792 /nfs/dbraw/zinc/04/47/92/167044792.db2.gz DPBOUPADTRCCIH-ZCFIWIBFSA-N 0 0 145.202 0.677 50 0 in-vitro ACAARN CCC[C@@H]([NH2+]C)C(=O)[O-] 34627049 167047457 /nfs/dbraw/zinc/04/74/57/167047457.db2.gz HCPKYUNZBPVCHC-RXMQYKEDSA-N 0 0 131.175 0.459 50 0 ACAARN CCC[C@@H](O)CO 391845 167049823 /nfs/dbraw/zinc/04/98/23/167049823.db2.gz WCVRQHFDJLLWFE-RXMQYKEDSA-N 0 0 104.149 0.140 50 0 ACAARN CCC[C@@H](O)CCO 3620074 167050408 /nfs/dbraw/zinc/05/04/08/167050408.db2.gz AVIYEYCFMVPYST-ZCFIWIBFSA-N 0 0 118.176 0.530 50 0 in-vitro ACAARN CCC[C@@H](O)CC(=O)OC 2575098 167050435 /nfs/dbraw/zinc/05/04/35/167050435.db2.gz ACCRBMDJCPPJDX-ZCFIWIBFSA-N 0 0 146.186 0.711 50 0 endogenous,in-man ACAARN CCC[C@@H](O)CCCO 2173503 167050651 /nfs/dbraw/zinc/05/06/51/167050651.db2.gz OGRCRHSHBFQRKO-SSDOTTSWSA-N 0 0 132.203 0.920 50 0 ACAARN CCC[C@@H](O)C(=O)OCC 2046082 167051091 /nfs/dbraw/zinc/05/10/91/167051091.db2.gz MQGTZMCASHTGBJ-ZCFIWIBFSA-N 0 0 146.186 0.711 50 0 in-vitro,metabolite ACAARN CCC[C@@H]1CCC(=O)NC1=O 69947479 167052522 /nfs/dbraw/zinc/05/25/22/167052522.db2.gz JFKNKVHSXORHEN-ZCFIWIBFSA-N 0 0 155.197 0.839 50 0 in-vitro ACAARN CCC[C@@H]1CC(=O)N1 5839554 167052770 /nfs/dbraw/zinc/05/27/70/167052770.db2.gz QPJCYJIZFCJYIR-RXMQYKEDSA-N 0 0 113.160 0.675 50 0 ACAARN CCC[C@@H]1CC[NH2+][C@H]1C(=O)[O-] 33961449 167052926 /nfs/dbraw/zinc/05/29/26/167052926.db2.gz JYQLFFLYIKPHHN-RNFRBKRXSA-N 0 0 157.213 0.849 50 0 ACAARN CCC[C@@H]1CC[NH2+][C@@H]1C(=O)[O-] 34304599 167053713 /nfs/dbraw/zinc/05/37/13/167053713.db2.gz JYQLFFLYIKPHHN-RQJHMYQMSA-N 0 0 157.213 0.849 50 0 ACAARN CCC[C@@H]1C[NH2+][C@H](C(=O)[O-])C1 34268260 167053775 /nfs/dbraw/zinc/05/37/75/167053775.db2.gz DQHUOKOFSXEEAW-BQBZGAKWSA-N 0 0 157.213 0.849 50 0 ACAARN CCC[C@@H]1CNC(=O)C1 34241959 167054039 /nfs/dbraw/zinc/05/40/39/167054039.db2.gz NCBVCRLVTCSQAG-LURJTMIESA-N 0 0 127.187 0.923 50 0 in-vitro ACAARN CCC[C@@H]1SC(N)=NC1=O 26806608 167055998 /nfs/dbraw/zinc/05/59/98/167055998.db2.gz VNLVDKJJHGIOPL-BYPYZUCNSA-N 0 0 158.226 0.743 50 0 ACAARN CCC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O 66346808 167056251 /nfs/dbraw/zinc/05/62/51/167056251.db2.gz XHSJAENZJRHKAH-YUMQZZPRSA-N 0 0 196.250 0.276 50 0 ACAARN CCC[C@@H]1[NH2+][C@H](C(=O)[O-])CS1 5607325 167056290 /nfs/dbraw/zinc/05/62/90/167056290.db2.gz QIJPWSGHURHDHJ-NTSWFWBYSA-N 0 0 175.253 0.902 50 0 ACAARN CCC[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1 1605120 167056333 /nfs/dbraw/zinc/05/63/33/167056333.db2.gz QIJPWSGHURHDHJ-PHDIDXHHSA-N 0 0 175.253 0.902 50 0 ACAARN CCC[C@@H]1NC(=O)[C@H]2CCCN2C1=O 72233290 167056838 /nfs/dbraw/zinc/05/68/38/167056838.db2.gz XHSJAENZJRHKAH-JGVFFNPUSA-N 0 0 196.250 0.276 50 0 ACAARN CCC[C@@]1(C)CC(=O)NC1=O 2003964 167057741 /nfs/dbraw/zinc/05/77/41/167057741.db2.gz VXXGMHKGORIRTK-QMMMGPOBSA-N 0 0 155.197 0.839 50 0 ACAARN CCC[C@@](C)(O)c1cc(C(N)=O)no1 12419265 167059134 /nfs/dbraw/zinc/05/91/34/167059134.db2.gz HURYMOMVWHSOTD-SECBINFHSA-N 0 0 198.222 0.781 50 0 ACAARN CCC[C@@](C)([NH3+])C(=O)[O-] 5561190 167059524 /nfs/dbraw/zinc/05/95/24/167059524.db2.gz HBJGLYBWNNQMOW-ZCFIWIBFSA-N 0 0 131.175 0.589 50 0 biogenic,in-vitro ACAARN CCC[C@@]1(C(=O)[O-])CCC[NH2+]1 39057983 167059848 /nfs/dbraw/zinc/05/98/48/167059848.db2.gz RMRLLCGMNPGCRH-QMMMGPOBSA-N 0 0 157.213 0.993 50 0 ACAARN CCC[C@H](C(=O)[O-])[NH+](C)C 22122600 167062163 /nfs/dbraw/zinc/06/21/63/167062163.db2.gz HVNMCCPQUIEPCT-ZCFIWIBFSA-N 0 0 145.202 0.801 50 0 in-vitro ACAARN CCC[C@@]1(C)NC(=O)NC1=O 1602526 167062803 /nfs/dbraw/zinc/06/28/03/167062803.db2.gz PKNHTHSRIYDDOC-SSDOTTSWSA-N 0 0 156.185 0.385 50 0 in-vitro ACAARN CCC[C@H](C)C(N)=O 2043305 167063475 /nfs/dbraw/zinc/06/34/75/167063475.db2.gz NTLKAXQBFYZMAH-YFKPBYRVSA-N 0 0 115.176 0.908 50 0 ACAARN CCC[C@H](C)C(=O)NCC(=O)OC 35249111 167064899 /nfs/dbraw/zinc/06/48/99/167064899.db2.gz OCLGCOWJHSKNEU-ZETCQYMHSA-N 0 0 187.239 0.712 50 0 ACAARN CCS(=O)(=O)N1CCCC(=O)C1 133983641 343931101 /nfs/dbraw/zinc/93/11/01/343931101.db2.gz MKJUWIHTQBQZAH-UHFFFAOYSA-N 0 0 191.252 0.001 50 0 ACAARN CCC[C@H](C)CS(N)(=O)=O 50350542 167067750 /nfs/dbraw/zinc/06/77/50/167067750.db2.gz KUPZDLNZQVUSOE-LURJTMIESA-N 0 0 165.258 0.711 50 0 in-vitro ACAARN CCC[C@H](C)S(N)(=O)=O 3631471 167072938 /nfs/dbraw/zinc/07/29/38/167072938.db2.gz RJKFMNAOIIXTBV-YFKPBYRVSA-N 0 0 151.231 0.464 50 0 in-vitro ACAARN CCC[C@H](C)[C@@H]([NH3+])C(=O)[O-] 13355125 167074588 /nfs/dbraw/zinc/07/45/88/167074588.db2.gz KWSUGULOZFMUDH-NTSWFWBYSA-N 0 0 145.202 0.835 50 0 in-vitro ACAARN CCC[C@H](C)[C@H]([NH3+])C(=O)[O-] 5841418 167074777 /nfs/dbraw/zinc/07/47/77/167074777.db2.gz KWSUGULOZFMUDH-WDSKDSINSA-N 0 0 145.202 0.835 50 0 in-vitro ACAARN CCC[C@H](C[NH3+])C(=O)[O-] 44396312 167076755 /nfs/dbraw/zinc/07/67/55/167076755.db2.gz SPVZHUGRMDRKAC-RXMQYKEDSA-N 0 0 131.175 0.446 50 0 in-vitro ACAARN CCC[C@H](CO)OC 90414795 167078267 /nfs/dbraw/zinc/07/82/67/167078267.db2.gz WGWLUEYOKURLOE-ZCFIWIBFSA-N 0 0 118.176 0.794 50 0 ACAARN CCC[C@H](N)C(=O)OC 35402149 167078544 /nfs/dbraw/zinc/07/85/44/167078544.db2.gz VXGRMCZTYDXKQW-YFKPBYRVSA-N 0 0 131.175 0.287 50 0 in-vitro ACAARN CCC[C@H]([NH3+])CC(=O)[O-] 26895613 167078577 /nfs/dbraw/zinc/07/85/77/167078577.db2.gz YIJFIIXHVSHQEN-YFKPBYRVSA-N 0 0 131.175 0.589 50 0 in-man ACAARN CCC[C@H](N)C(=O)OCC 32219020 167078744 /nfs/dbraw/zinc/07/87/44/167078744.db2.gz DPBOUPADTRCCIH-LURJTMIESA-N 0 0 145.202 0.677 50 0 in-vitro ACAARN CCC[C@H]([NH3+])C(=O)[O-] 391821 167079449 /nfs/dbraw/zinc/07/94/49/167079449.db2.gz SNDPXSYFESPGGJ-BYPYZUCNSA-N 0 0 117.148 0.198 50 0 endogenous,in-vivo ACAARN CCC[C@H]([NH3+])CCC(=O)[O-] 2090487 167079596 /nfs/dbraw/zinc/07/95/96/167079596.db2.gz RTSZVAMHOHOBIK-LURJTMIESA-N 0 0 145.202 0.979 50 0 biogenic ACAARN CCC[C@H](NC(C)=O)C(=O)OC 5837510 167082128 /nfs/dbraw/zinc/08/21/28/167082128.db2.gz MINSERPDAGICNH-ZETCQYMHSA-N 0 0 173.212 0.464 50 0 ACAARN CCC[C@H]([NH2+]C)C(=O)[O-] 2389620 167083893 /nfs/dbraw/zinc/08/38/93/167083893.db2.gz HCPKYUNZBPVCHC-YFKPBYRVSA-N 0 0 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/nfs/dbraw/zinc/08/84/40/167088440.db2.gz JYQLFFLYIKPHHN-BQBZGAKWSA-N 0 0 157.213 0.849 50 0 ACAARN CCC[C@H]1CC(=O)N1 5842885 167088467 /nfs/dbraw/zinc/08/84/67/167088467.db2.gz QPJCYJIZFCJYIR-YFKPBYRVSA-N 0 0 113.160 0.675 50 0 ACAARN CCC[C@H]1SC(N)=NC1=O 26806613 167090123 /nfs/dbraw/zinc/09/01/23/167090123.db2.gz VNLVDKJJHGIOPL-SCSAIBSYSA-N 0 0 158.226 0.743 50 0 ACAARN CCC[C@H]1[NH2+][C@@H](C(=O)[O-])CS1 1605119 167090822 /nfs/dbraw/zinc/09/08/22/167090822.db2.gz QIJPWSGHURHDHJ-RITPCOANSA-N 0 0 175.253 0.902 50 0 ACAARN CCC[C@H]1C[NH2+][C@H](C(=O)[O-])C1 34268259 167091106 /nfs/dbraw/zinc/09/11/06/167091106.db2.gz DQHUOKOFSXEEAW-RQJHMYQMSA-N 0 0 157.213 0.849 50 0 ACAARN CCC[C@H]1CNC(=O)C1 34241957 167091688 /nfs/dbraw/zinc/09/16/88/167091688.db2.gz NCBVCRLVTCSQAG-ZCFIWIBFSA-N 0 0 127.187 0.923 50 0 in-vitro ACAARN CCC[C@H]1[NH2+][C@H](C(=O)[O-])CS1 5607326 167091773 /nfs/dbraw/zinc/09/17/73/167091773.db2.gz QIJPWSGHURHDHJ-WDSKDSINSA-N 0 0 175.253 0.902 50 0 ACAARN CCC[C@](C)(O)c1cc(C(N)=O)no1 12419262 167092633 /nfs/dbraw/zinc/09/26/33/167092633.db2.gz HURYMOMVWHSOTD-VIFPVBQESA-N 0 0 198.222 0.781 50 0 ACAARN CCC[C@]1(C(=O)[O-])CCC[NH2+]1 2527730 167092692 /nfs/dbraw/zinc/09/26/92/167092692.db2.gz RMRLLCGMNPGCRH-MRVPVSSYSA-N 0 0 157.213 0.993 50 0 ACAARN CCC[C@](C)([NH3+])C(=O)[O-] 1602525 167094928 /nfs/dbraw/zinc/09/49/28/167094928.db2.gz HBJGLYBWNNQMOW-LURJTMIESA-N 0 0 131.175 0.589 50 0 biogenic,in-vitro ACAARN CCC[C@]1(C)CC(=O)NC1=O 2003966 167096036 /nfs/dbraw/zinc/09/60/36/167096036.db2.gz VXXGMHKGORIRTK-MRVPVSSYSA-N 0 0 155.197 0.839 50 0 ACAARN CCC[S@@](N)=O 80771295 167096768 /nfs/dbraw/zinc/09/67/68/167096768.db2.gz XWRDGWGYYMWOFB-ZCFIWIBFSA-N 0 0 107.178 0.019 50 0 ACAARN CCCc1c(C)nc(N)[nH]c1=O 17039563 167097002 /nfs/dbraw/zinc/09/70/02/167097002.db2.gz RZABCTUCFOWHLG-UHFFFAOYSA-N 0 0 167.212 0.613 50 0 ACAARN CCC[C@]1(C)NC(=O)NC1=O 2045937 167097104 /nfs/dbraw/zinc/09/71/04/167097104.db2.gz PKNHTHSRIYDDOC-ZETCQYMHSA-N 0 0 156.185 0.385 50 0 in-vitro ACAARN CCC[C@]1(CC)NC(=O)NC1=O 4777857 167097207 /nfs/dbraw/zinc/09/72/07/167097207.db2.gz ISEBSLIJAOGQIX-QMMMGPOBSA-N 0 0 170.212 0.775 50 0 ACAARN CCC[S@](N)=O 80771294 167097324 /nfs/dbraw/zinc/09/73/24/167097324.db2.gz XWRDGWGYYMWOFB-LURJTMIESA-N 0 0 107.178 0.019 50 0 ACAARN CCCc1cc(C(N)=O)nn1C 66322722 167098346 /nfs/dbraw/zinc/09/83/46/167098346.db2.gz TZAJUGHCBWRKIL-UHFFFAOYSA-N 0 0 167.212 0.472 50 0 ACAARN CCCc1cc(N)n[nH]1 12359877 167098788 /nfs/dbraw/zinc/09/87/88/167098788.db2.gz SNRYBQUHJRIMJO-UHFFFAOYSA-N 0 0 125.175 0.944 50 0 in-vitro ACAARN CCCc1cc(=O)n(C)c(=O)n1C 71772988 167098853 /nfs/dbraw/zinc/09/88/53/167098853.db2.gz NDBRFYUCFUJQKP-UHFFFAOYSA-N 0 0 182.223 0.037 50 0 ACAARN CCCc1cc(=O)n2nc(N)[nH]c2n1 6752701 167099103 /nfs/dbraw/zinc/09/91/03/167099103.db2.gz UMYULJNJBRLMFQ-UHFFFAOYSA-N 0 0 193.210 0.365 50 0 ACAARN CCCc1c[nH]c(=O)[nH]1 34588928 167099180 /nfs/dbraw/zinc/09/91/80/167099180.db2.gz XVRUDUVVABJXSC-UHFFFAOYSA-N 0 0 126.159 0.656 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5844993 167120969 /nfs/dbraw/zinc/12/09/69/167120969.db2.gz SFYKXXAKLXIRDR-UHFFFAOYSA-N 0 0 126.163 0.270 50 0 ACAARN CCCn1cnnc1CO 39078891 167121149 /nfs/dbraw/zinc/12/11/49/167121149.db2.gz ZPUGMHPXVOHOAZ-UHFFFAOYSA-N 0 0 141.174 0.180 50 0 in-vitro ACAARN CCCn1nc(C)cc1C(=O)NC 8733287 167121173 /nfs/dbraw/zinc/12/11/73/167121173.db2.gz HOFVCRLVLSTLNO-UHFFFAOYSA-N 0 0 181.239 0.961 50 0 ACAARN CCCn1cnnc1C 88611741 167121467 /nfs/dbraw/zinc/12/14/67/167121467.db2.gz MIELZMJNYYRADO-UHFFFAOYSA-N 0 0 125.175 0.997 50 0 in-vitro ACAARN CCCn1cnc(N)c1 72193505 167121483 /nfs/dbraw/zinc/12/14/83/167121483.db2.gz SKWZCBKDKBTIGK-UHFFFAOYSA-N 0 0 125.175 0.875 50 0 ACAARN CCCn1cnc2snnc2c1=O 1416880 167121686 /nfs/dbraw/zinc/12/16/86/167121686.db2.gz HVZKXIGIQHZBRK-UHFFFAOYSA-N 0 0 196.235 0.658 50 0 ACAARN CCCn1ccc(N)n1 2537951 167121747 /nfs/dbraw/zinc/12/17/47/167121747.db2.gz LONOODCVABUHFO-UHFFFAOYSA-N 0 0 125.175 0.875 50 0 ACAARN CCCn1cnc(N)n1 5844978 167122113 /nfs/dbraw/zinc/12/21/13/167122113.db2.gz RWJOWQPWDQMLRB-UHFFFAOYSA-N 0 0 126.163 0.270 50 0 in-vitro ACAARN CCCn1ccc(CO)n1 26547501 167122132 /nfs/dbraw/zinc/12/21/32/167122132.db2.gz SJVVWYABOVAVGH-UHFFFAOYSA-N 0 0 140.186 0.785 50 0 ACAARN CCCn1ccc(C(N)=O)n1 12397179 167122739 /nfs/dbraw/zinc/12/27/39/167122739.db2.gz LCIHEQWPCHHAMY-UHFFFAOYSA-N 0 0 153.185 0.392 50 0 ACAARN CCCn1cnn2c(=O)cc(C)nc12 216652 167122777 /nfs/dbraw/zinc/12/27/77/167122777.db2.gz IQYCOLRCULTUPF-UHFFFAOYSA-N 0 0 192.222 0.609 50 0 ACAARN CCCn1ccnc1CO 22861412 167122905 /nfs/dbraw/zinc/12/29/05/167122905.db2.gz GMYMEKBDZLQAAN-UHFFFAOYSA-N 0 0 140.186 0.785 50 0 ACAARN CCCn1ncc(N)n1 19089911 167123121 /nfs/dbraw/zinc/12/31/21/167123121.db2.gz OMORIMHDASOVQA-UHFFFAOYSA-N 0 0 126.163 0.270 50 0 in-vitro ACAARN CCCn1nnc(NC(=O)C(C)C)n1 563383 167123597 /nfs/dbraw/zinc/12/35/97/167123597.db2.gz YFYAZKRTXIUHMX-UHFFFAOYSA-N 0 0 197.242 0.678 50 0 ACAARN CCCn1nccc1N 801646 167123691 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CNS(=O)(=O)c1cccs1 249469 168028363 /nfs/dbraw/zinc/02/83/63/168028363.db2.gz CTIGHRXLNNYNGU-UHFFFAOYSA-N 0 0 177.250 0.656 50 0 in-vitro ACAARN CNS(=O)(=O)c1cccc(C)c1 22214596 168028450 /nfs/dbraw/zinc/02/84/50/168028450.db2.gz IGJVRTGOWHNMOJ-UHFFFAOYSA-N 0 0 185.248 0.903 50 0 ACAARN CNS(=O)(=O)c1c(C)noc1C 4206989 168028557 /nfs/dbraw/zinc/02/85/57/168028557.db2.gz PBAHROBCZQANJL-UHFFFAOYSA-N 0 0 190.224 0.200 50 0 in-vitro ACAARN CNS(=O)(=O)c1cccc(N)c1 4352779 168028609 /nfs/dbraw/zinc/02/86/09/168028609.db2.gz SFCWILLFDXUKRB-UHFFFAOYSA-N 0 0 186.236 0.177 50 0 in-vitro ACAARN CNS(=O)(=O)c1scnc1C 98210556 168028744 /nfs/dbraw/zinc/02/87/44/168028744.db2.gz VQNKLWAOEJPUHF-UHFFFAOYSA-N 0 0 192.265 0.360 50 0 ACAARN C[NH2+][C@@H](C(=O)[O-])C1CCOCC1 52178972 168028752 /nfs/dbraw/zinc/02/87/52/168028752.db2.gz NQXXWQXRQRATNQ-SSDOTTSWSA-N 0 0 173.212 0.086 50 0 ACAARN CNSc1nncs1 4454362 168028905 /nfs/dbraw/zinc/02/89/05/168028905.db2.gz UPTNXJHIJUTAID-UHFFFAOYSA-N 0 0 147.228 0.765 50 0 in-vitro ACAARN CNS(=O)(=O)c1ccccc1 1706935 168028930 /nfs/dbraw/zinc/02/89/30/168028930.db2.gz SVDVKEBISAOWJT-UHFFFAOYSA-N 0 0 171.221 0.595 50 0 ACAARN C[NH2+][C@@H](C(=O)[O-])C(C)C 403088 168028934 /nfs/dbraw/zinc/02/89/34/168028934.db2.gz AKCRVYNORCOYQT-RXMQYKEDSA-N 0 0 131.175 0.315 50 0 in-vitro ACAARN CNS(=O)(=O)c1ccccc1N 873674 168028966 /nfs/dbraw/zinc/02/89/66/168028966.db2.gz SSEZSHJJNNLTQI-UHFFFAOYSA-N 0 0 186.236 0.177 50 0 in-vitro ACAARN CNS(=O)(=O)c1ccc(C)s1 20255488 168029061 /nfs/dbraw/zinc/02/90/61/168029061.db2.gz RYLKCNHZSMYSRF-UHFFFAOYSA-N 0 0 191.277 0.965 50 0 ACAARN CNS(=O)(=O)c1cccc(O)c1 81161783 168029208 /nfs/dbraw/zinc/02/92/08/168029208.db2.gz KPPZBUMGQMDQAX-UHFFFAOYSA-N 0 0 187.220 0.300 50 0 ACAARN C[NH2+][C@@H](C)CC(=O)[O-] 13347072 168029479 /nfs/dbraw/zinc/02/94/79/168029479.db2.gz VWQSQYOPIHNGBY-BYPYZUCNSA-N 0 0 117.148 0.069 50 0 in-vitro ACAARN CN[C@@H](C)C(=O)OC(C)(C)C 34455301 168029489 /nfs/dbraw/zinc/02/94/89/168029489.db2.gz XDNKVSNTIKZEMC-LURJTMIESA-N 0 0 159.229 0.936 50 0 in-vitro ACAARN CN[C@@H](C)C(=O)OC(C)C 54070842 168029658 /nfs/dbraw/zinc/02/96/58/168029658.db2.gz AHZBIPPXGFSEJH-LURJTMIESA-N 0 0 145.202 0.546 50 0 in-vitro ACAARN CN[C@@H](C(=O)OC)C(C)C 59167843 168030067 /nfs/dbraw/zinc/03/00/67/168030067.db2.gz OYBIEHUKFOTBGD-ZCFIWIBFSA-N 0 0 145.202 0.403 50 0 ACAARN C[NH2+][C@@H](C(=O)[O-])c1cccnc1 14807340 168030626 /nfs/dbraw/zinc/03/06/26/168030626.db2.gz WGPJCOKTSWFSAI-SSDOTTSWSA-N 0 0 166.180 0.427 50 0 biogenic,in-vitro ACAARN CN[C@@H](C)c1nc(C)no1 42384104 168033774 /nfs/dbraw/zinc/03/37/74/168033774.db2.gz LZOUKPQZKZNAIN-BYPYZUCNSA-N 0 0 141.174 0.658 50 0 in-vitro ACAARN CN[C@@H](CCSC)C(=O)OC 37395160 168036050 /nfs/dbraw/zinc/03/60/50/168036050.db2.gz CBAKLEVLBHBVOC-LURJTMIESA-N 0 0 177.269 0.501 50 0 ACAARN CN[C@@H](COC)C(F)(F)F 95348124 168036266 /nfs/dbraw/zinc/03/62/66/168036266.db2.gz UFGPYJYTUQHXGH-BYPYZUCNSA-N 0 0 157.135 0.783 50 0 in-vitro ACAARN CN[C@@H](COC(C)C)C(=O)OC 45502392 168036481 /nfs/dbraw/zinc/03/64/81/168036481.db2.gz XJHFOYPAUDPCTO-ZETCQYMHSA-N 0 0 175.228 0.172 50 0 biogenic ACAARN CN[C@@H](CC(C)C)C(=O)OC 32161195 168037223 /nfs/dbraw/zinc/03/72/23/168037223.db2.gz NYXMJFGTJZTHPT-ZETCQYMHSA-N 0 0 159.229 0.794 50 0 in-vitro ACAARN C[NH2+][C@@H](CC(C)C)C(=O)[O-] 160405 168037480 /nfs/dbraw/zinc/03/74/80/168037480.db2.gz XJODGRWDFZVTKW-LURJTMIESA-N 0 0 145.202 0.705 50 0 in-vitro ACAARN CN[C@@H](COC1CCC1)C(=O)OC 50521561 168037643 /nfs/dbraw/zinc/03/76/43/168037643.db2.gz VUJOCLKIQUEXRN-QMMMGPOBSA-N 0 0 187.239 0.317 50 0 biogenic ACAARN C[NH2+][C@@H](COC(C)(C)C)C(=O)[O-] 2389801 168037824 /nfs/dbraw/zinc/03/78/24/168037824.db2.gz DLTSMSCPUUWYDX-LURJTMIESA-N 0 0 175.228 0.474 50 0 in-vitro ACAARN CN[C@@H](Cc1ccccc1)C(=O)OC 2575110 168038350 /nfs/dbraw/zinc/03/83/50/168038350.db2.gz VJXKYPIBDBDIJL-JTQLQIEISA-N 0 0 193.246 0.990 50 0 in-vitro ACAARN C[NH2+][C@@H](Cc1ccc(O)cc1)C(=O)[O-] 1846559 168039197 /nfs/dbraw/zinc/03/91/97/168039197.db2.gz AXDLCFOOGCNDST-VIFPVBQESA-N 0 0 195.218 0.607 50 0 in-vitro ACAARN CN[C@@H]1CC(C)(C)OC1=O 239636978 168039311 /nfs/dbraw/zinc/03/93/11/168039311.db2.gz BHWZPGMGBWGJHU-RXMQYKEDSA-N 0 0 143.186 0.300 50 0 in-vitro ACAARN CN[C@@H]1C(=O)Nc2ccccc2C1=O 4506088 168039675 /nfs/dbraw/zinc/03/96/75/168039675.db2.gz VMJJYFFCWNISEX-QMMMGPOBSA-N 0 0 190.202 0.409 50 0 ACAARN C[NH2+][C@@H](Cc1ccccc1)C(=O)[O-] 8466416 168039949 /nfs/dbraw/zinc/03/99/49/168039949.db2.gz SCIFESDRCALIIM-VIFPVBQESA-N 0 0 179.219 0.902 50 0 biogenic,in-man ACAARN CN[C@@H]1OC2(CCOCC2)CS1 20589600 168042829 /nfs/dbraw/zinc/04/28/29/168042829.db2.gz SNXCQLJJXSZIQW-SSDOTTSWSA-N 0 0 189.280 0.802 50 0 ACAARN CN[C@@H]1CS(=O)(=O)c2ccccc21 35687813 168044011 /nfs/dbraw/zinc/04/40/11/168044011.db2.gz MOIJSRIXTSAOOT-MRVPVSSYSA-N 0 0 197.259 0.734 50 0 in-vitro ACAARN CN[C@@](C)(C(=O)OC)c1ccncc1 37447911 168044704 /nfs/dbraw/zinc/04/47/04/168044704.db2.gz HHFVMLQQGCEDOO-SNVBAGLBSA-N 0 0 194.234 0.689 50 0 biogenic ACAARN CN[C@@](C)(C(=O)OC)c1ccccn1 37447847 168046229 /nfs/dbraw/zinc/04/62/29/168046229.db2.gz QNBCSIBZDVLZRL-SNVBAGLBSA-N 0 0 194.234 0.689 50 0 biogenic,in-vitro ACAARN CN[C@H](C(=O)OC)C(C)C 59167842 168046810 /nfs/dbraw/zinc/04/68/10/168046810.db2.gz OYBIEHUKFOTBGD-LURJTMIESA-N 0 0 145.202 0.403 50 0 in-vitro ACAARN C[NH2+][C@H](C(=O)[O-])c1cccnc1 14807344 168047442 /nfs/dbraw/zinc/04/74/42/168047442.db2.gz WGPJCOKTSWFSAI-ZETCQYMHSA-N 0 0 166.180 0.427 50 0 biogenic,in-vitro ACAARN C[NH2+][C@H](C(=O)[O-])C1CCOCC1 52178971 168047452 /nfs/dbraw/zinc/04/74/52/168047452.db2.gz NQXXWQXRQRATNQ-ZETCQYMHSA-N 0 0 173.212 0.086 50 0 ACAARN C[NH2+][C@H](C(=O)[O-])[C@@H](C)OC(C)(C)C 2389803 168047454 /nfs/dbraw/zinc/04/74/54/168047454.db2.gz KYXQLWFONOUGLB-RQJHMYQMSA-N 0 0 189.255 0.863 50 0 ACAARN C[NH2+][C@H](C(=O)[O-])C(C)C 403087 168047703 /nfs/dbraw/zinc/04/77/03/168047703.db2.gz AKCRVYNORCOYQT-YFKPBYRVSA-N 0 0 131.175 0.315 50 0 in-vitro ACAARN CN[C@H](C)C(=O)OC(C)(C)C 39058123 168048410 /nfs/dbraw/zinc/04/84/10/168048410.db2.gz XDNKVSNTIKZEMC-ZCFIWIBFSA-N 0 0 159.229 0.936 50 0 in-vitro ACAARN C[NH2+][C@H](C)CC(=O)[O-] 13347076 168048601 /nfs/dbraw/zinc/04/86/01/168048601.db2.gz VWQSQYOPIHNGBY-SCSAIBSYSA-N 0 0 117.148 0.069 50 0 in-vitro ACAARN CN[C@H](C)C(=O)OC(C)C 54070840 168049138 /nfs/dbraw/zinc/04/91/38/168049138.db2.gz AHZBIPPXGFSEJH-ZCFIWIBFSA-N 0 0 145.202 0.546 50 0 in-vitro ACAARN C[NH2+][C@H](CC(C)C)C(=O)[O-] 403026 168052041 /nfs/dbraw/zinc/05/20/41/168052041.db2.gz XJODGRWDFZVTKW-ZCFIWIBFSA-N 0 0 145.202 0.705 50 0 in-vivo ACAARN CN[C@H](C)c1nc(C)no1 42384100 168052908 /nfs/dbraw/zinc/05/29/08/168052908.db2.gz LZOUKPQZKZNAIN-SCSAIBSYSA-N 0 0 141.174 0.658 50 0 in-vitro ACAARN CN[C@H](Cc1ccccc1)C(=O)OC 2540565 168053209 /nfs/dbraw/zinc/05/32/09/168053209.db2.gz VJXKYPIBDBDIJL-SNVBAGLBSA-N 0 0 193.246 0.990 50 0 in-vitro ACAARN CN[C@H](COC1CCC1)C(=O)OC 50521562 168053364 /nfs/dbraw/zinc/05/33/64/168053364.db2.gz VUJOCLKIQUEXRN-MRVPVSSYSA-N 0 0 187.239 0.317 50 0 biogenic ACAARN CN[C@H](COC)C(F)(F)F 95348125 168053384 /nfs/dbraw/zinc/05/33/84/168053384.db2.gz UFGPYJYTUQHXGH-SCSAIBSYSA-N 0 0 157.135 0.783 50 0 in-vitro ACAARN CN[C@H](COC(C)C)C(=O)OC 45502393 168053624 /nfs/dbraw/zinc/05/36/24/168053624.db2.gz XJHFOYPAUDPCTO-SSDOTTSWSA-N 0 0 175.228 0.172 50 0 biogenic ACAARN C[NH2+][C@H](Cc1ccccc1)C(=O)[O-] 12954903 168054101 /nfs/dbraw/zinc/05/41/01/168054101.db2.gz SCIFESDRCALIIM-SECBINFHSA-N 0 0 179.219 0.902 50 0 biogenic,in-man ACAARN CN[C@H](CCSC)C(=O)OC 37395161 168054548 /nfs/dbraw/zinc/05/45/48/168054548.db2.gz CBAKLEVLBHBVOC-ZCFIWIBFSA-N 0 0 177.269 0.501 50 0 ACAARN C[NH2+][C@H](Cc1ccc(O)cc1)C(=O)[O-] 2389625 168054611 /nfs/dbraw/zinc/05/46/11/168054611.db2.gz AXDLCFOOGCNDST-SECBINFHSA-N 0 0 195.218 0.607 50 0 in-vitro ACAARN CN[C@H]1C(=O)Nc2ccccc2C1=O 102071979 168054933 /nfs/dbraw/zinc/05/49/33/168054933.db2.gz VMJJYFFCWNISEX-MRVPVSSYSA-N 0 0 190.202 0.409 50 0 ACAARN CN[C@H]1CC(C)(C)OC1=O 239636979 168055178 /nfs/dbraw/zinc/05/51/78/168055178.db2.gz BHWZPGMGBWGJHU-YFKPBYRVSA-N 0 0 143.186 0.300 50 0 in-vitro ACAARN CN[C@H]1CS(=O)(=O)c2ccccc21 35687814 168058926 /nfs/dbraw/zinc/05/89/26/168058926.db2.gz MOIJSRIXTSAOOT-QMMMGPOBSA-N 0 0 197.259 0.734 50 0 in-vitro ACAARN CN[C@H]1OC2(CCOCC2)CS1 20589603 168059958 /nfs/dbraw/zinc/05/99/58/168059958.db2.gz SNXCQLJJXSZIQW-ZETCQYMHSA-N 0 0 189.280 0.802 50 0 ACAARN CN[C@](C)(C(=O)OC)c1ccncc1 37447912 168061181 /nfs/dbraw/zinc/06/11/81/168061181.db2.gz HHFVMLQQGCEDOO-JTQLQIEISA-N 0 0 194.234 0.689 50 0 biogenic ACAARN CN[C@](C)(C(=O)OC)c1ccccn1 37447848 168061899 /nfs/dbraw/zinc/06/18/99/168061899.db2.gz QNBCSIBZDVLZRL-JTQLQIEISA-N 0 0 194.234 0.689 50 0 biogenic,in-vitro ACAARN CNc1c(F)cccc1C(N)=O 54206816 168062301 /nfs/dbraw/zinc/06/23/01/168062301.db2.gz JQRQTQLPPDPTRD-UHFFFAOYSA-N 0 0 168.171 0.966 50 0 ACAARN CNc1cc(=O)c(Cl)nn1C 238325075 168062317 /nfs/dbraw/zinc/06/23/17/168062317.db2.gz NXJXVVNONLEECU-UHFFFAOYSA-N 0 0 173.603 0.475 50 0 ACAARN CNc1cc(C(=O)[O-])cc[nH+]1 4384419 168063496 /nfs/dbraw/zinc/06/34/96/168063496.db2.gz AEVQBYDPFDRIGG-UHFFFAOYSA-N 0 0 152.153 0.822 50 0 in-vitro ACAARN CNc1cc(=O)[nH]c(C)n1 25491870 168063577 /nfs/dbraw/zinc/06/35/77/168063577.db2.gz SYONBPZOUULYEZ-UHFFFAOYSA-N 0 0 139.158 0.120 50 0 ACAARN CNc1cc(C)[nH]n1 39249635 168064181 /nfs/dbraw/zinc/06/41/81/168064181.db2.gz NHYRPJIYGAPVJL-UHFFFAOYSA-N 0 0 111.148 0.760 50 0 in-vitro ACAARN CNc1cc(C)nn1C 30678208 168064733 /nfs/dbraw/zinc/06/47/33/168064733.db2.gz SFRSDMVJRJNKLS-UHFFFAOYSA-N 0 0 125.175 0.770 50 0 in-vitro ACAARN CNc1cc(N)ncn1 1691171 168064741 /nfs/dbraw/zinc/06/47/41/168064741.db2.gz OWHSQUDSJWIYDC-UHFFFAOYSA-N 0 0 124.147 0.101 50 0 in-vitro ACAARN CNc1cc[nH]n1 62796913 168065017 /nfs/dbraw/zinc/06/50/17/168065017.db2.gz UFYFLBNWAMCOML-UHFFFAOYSA-N 0 0 97.121 0.451 50 0 ACAARN CNc1cc(NC)ncn1 25491177 168065225 /nfs/dbraw/zinc/06/52/25/168065225.db2.gz UPBCZSPIKHWKRX-UHFFFAOYSA-N 0 0 138.174 0.560 50 0 ACAARN CNc1cc(Cl)nc(N)n1 330446 168065295 /nfs/dbraw/zinc/06/52/95/168065295.db2.gz CXWJDRREGHIEMH-UHFFFAOYSA-N 0 0 158.592 0.754 50 0 in-vitro ACAARN CNc1cc(C)n(C)n1 66339084 168065397 /nfs/dbraw/zinc/06/53/97/168065397.db2.gz AQUXBPZGVWSPHB-UHFFFAOYSA-N 0 0 125.175 0.770 50 0 in-vitro ACAARN CNc1cc(F)nc(N)n1 2565663 168065445 /nfs/dbraw/zinc/06/54/45/168065445.db2.gz PMLJTZUESILOKD-UHFFFAOYSA-N 0 0 142.137 0.240 50 0 ACAARN CNc1cc(F)nc(NC)n1 39518 168065613 /nfs/dbraw/zinc/06/56/13/168065613.db2.gz AQILNHQSSMIBAW-UHFFFAOYSA-N 0 0 156.164 0.699 50 0 ACAARN CNc1ccc(-n2cnnn2)cc1 62796661 168065972 /nfs/dbraw/zinc/06/59/72/168065972.db2.gz NSYVHGXJEIYGOV-UHFFFAOYSA-N 0 0 175.195 0.704 50 0 ACAARN CNc1ccc(S(N)(=O)=O)cc1 28098746 168066244 /nfs/dbraw/zinc/06/62/44/168066244.db2.gz FJVAYUUWTJKKNC-UHFFFAOYSA-N 0 0 186.236 0.376 50 0 in-vivo ACAARN CNc1cccc(C(N)=O)c1 39064654 168066333 /nfs/dbraw/zinc/06/63/33/168066333.db2.gz NZZZOYVRPOWZJQ-UHFFFAOYSA-N 0 0 150.181 0.827 50 0 ACAARN CNc1cnc(C)cn1 114529166 168067791 /nfs/dbraw/zinc/06/77/91/168067791.db2.gz PLCVAKVSMLYGCD-UHFFFAOYSA-N 0 0 123.159 0.827 50 0 in-vitro ACAARN CNc1ccncn1 25494514 168067900 /nfs/dbraw/zinc/06/79/00/168067900.db2.gz VERCQLOBLOLFMW-UHFFFAOYSA-N 0 0 109.132 0.518 50 0 ACAARN CNc1ccccc1S(N)(=O)=O 35353358 168068009 /nfs/dbraw/zinc/06/80/09/168068009.db2.gz SWLQHRUYBCULFN-UHFFFAOYSA-N 0 0 186.236 0.376 50 0 in-vitro ACAARN CNc1cccnn1 52815835 168068456 /nfs/dbraw/zinc/06/84/56/168068456.db2.gz TWLUCQHODWVRCF-UHFFFAOYSA-N 0 0 109.132 0.518 50 0 in-vitro ACAARN CNc1cccnc1N 38549194 168068465 /nfs/dbraw/zinc/06/84/65/168068465.db2.gz TZRRONMICPMDGT-UHFFFAOYSA-N 0 0 123.159 0.706 50 0 in-vitro ACAARN CNc1ccnc(C(N)=O)c1 35673267 168068509 /nfs/dbraw/zinc/06/85/09/168068509.db2.gz FYAQDCBKRHDYSJ-UHFFFAOYSA-N 0 0 151.169 0.222 50 0 in-vitro ACAARN CNc1ccccc1C(N)=O 93069 168068714 /nfs/dbraw/zinc/06/87/14/168068714.db2.gz KTDNXQLRLSPQOK-UHFFFAOYSA-N 0 0 150.181 0.827 50 0 biogenic,in-vitro ACAARN CNc1cn[nH]c1 3628597 168068745 /nfs/dbraw/zinc/06/87/45/168068745.db2.gz KWXQBZOSFMENLD-UHFFFAOYSA-N 0 0 97.121 0.451 50 0 in-vitro ACAARN CNc1ccnn1C 62796914 168068775 /nfs/dbraw/zinc/06/87/75/168068775.db2.gz KRWAHYMJTAHYQO-UHFFFAOYSA-N 0 0 111.148 0.462 50 0 in-vitro ACAARN CNc1cn[nH]c(=O)c1Cl 35537731 168068952 /nfs/dbraw/zinc/06/89/52/168068952.db2.gz LRJLZXFFOZLZHM-UHFFFAOYSA-N 0 0 159.576 0.465 50 0 ACAARN CNc1ccon1 59750427 168069233 /nfs/dbraw/zinc/06/92/33/168069233.db2.gz UVEDQUMYFTWIPC-UHFFFAOYSA-N 0 0 98.105 0.716 50 0 in-vitro ACAARN CNc1ccnc(C)n1 34189213 168069251 /nfs/dbraw/zinc/06/92/51/168069251.db2.gz QNTYSDDFYFIVME-UHFFFAOYSA-N 0 0 123.159 0.827 50 0 in-vitro ACAARN CNc1ccnnc1 113080269 168069286 /nfs/dbraw/zinc/06/92/86/168069286.db2.gz IYYGTADJURIVJO-UHFFFAOYSA-N 0 0 109.132 0.518 50 0 ACAARN CNc1ccn(C)n1 86780564 168069308 /nfs/dbraw/zinc/06/93/08/168069308.db2.gz KHWXEOSBFOWCJU-UHFFFAOYSA-N 0 0 111.148 0.462 50 0 in-vitro ACAARN CNc1nc(Cl)ncc1C=O 95630154 168069423 /nfs/dbraw/zinc/06/94/23/168069423.db2.gz XJYGRFRPWJCWEF-UHFFFAOYSA-N 0 0 171.587 0.984 50 0 in-vitro ACAARN CNc1cncc(OC)n1 87840802 168069554 /nfs/dbraw/zinc/06/95/54/168069554.db2.gz CTDGZTYCKKQAHV-UHFFFAOYSA-N 0 0 139.158 0.527 50 0 ACAARN CNc1nc(C)c(C)c(=O)[nH]1 5176264 168069570 /nfs/dbraw/zinc/06/95/70/168069570.db2.gz IFOLNWVBRSCJOJ-UHFFFAOYSA-N 0 0 153.185 0.428 50 0 ACAARN CNc1nc(C)nc(C)n1 103181915 168069796 /nfs/dbraw/zinc/06/97/96/168069796.db2.gz KLYWBZSVXSWURG-UHFFFAOYSA-N 0 0 138.174 0.530 50 0 ACAARN CNc1nc(C)cc(=O)[nH]1 25491874 168069816 /nfs/dbraw/zinc/06/98/16/168069816.db2.gz YYSMFPJFXXCYGJ-UHFFFAOYSA-N 0 0 139.158 0.120 50 0 ACAARN CNc1nc(C)ns1 39274647 168069948 /nfs/dbraw/zinc/06/99/48/168069948.db2.gz IUBUPGSNVZBXNK-UHFFFAOYSA-N 0 0 129.188 0.888 50 0 in-vitro ACAARN CNc1cncc(C(=O)OC)c1 59602694 168069955 /nfs/dbraw/zinc/06/99/55/168069955.db2.gz 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168077582 /nfs/dbraw/zinc/07/75/82/168077582.db2.gz GWRFPWBJPIIFSA-DAXSKMNVSA-N 0 0 180.207 0.996 50 0 ACAARN COC(=O)/C=C(\F)C(=O)OC 33815051 168077805 /nfs/dbraw/zinc/07/78/05/168077805.db2.gz ZZQHBYBCVBOUSV-ARJAWSKDSA-N 0 0 162.116 0.186 50 0 ACAARN COC(=O)/C=C1/CCOC1 89065595 168077842 /nfs/dbraw/zinc/07/78/42/168077842.db2.gz MWGFZEHLGGOCCA-XQRVVYSFSA-N 0 0 142.154 0.506 50 0 in-vitro ACAARN COC(=O)/C=C/C=C(\C)C(=O)OC 4825540 168077920 /nfs/dbraw/zinc/07/79/20/168077920.db2.gz RORKCJRKDMOOIQ-YDFGWWAZSA-N 0 0 184.191 0.835 50 0 ACAARN COC(=O)C=C1CCCN1 104086652 168077922 /nfs/dbraw/zinc/07/79/22/168077922.db2.gz JDVWLHHVKYUADU-WAYWQWQTSA-N 0 0 141.170 0.427 50 0 in-vitro ACAARN COC(=O)/C=C(\C)c1cnn(C)c1 238852651 168077945 /nfs/dbraw/zinc/07/79/45/168077945.db2.gz GWRFPWBJPIIFSA-UHFFFAOYSA-N 0 0 180.207 0.996 50 0 ACAARN COC(=O)/C=C/C=C/C(=O)OC 1662498 168078020 /nfs/dbraw/zinc/07/80/20/168078020.db2.gz PXYBXMZVYNWQAM-GGWOSOGESA-N 0 0 170.164 0.445 50 0 ACAARN COC(=O)/C=C/CC(=O)OC 1656175 168078109 /nfs/dbraw/zinc/07/81/09/168078109.db2.gz SKCGFFOFYXLNCG-ONEGZZNKSA-N 0 0 158.153 0.279 50 0 ACAARN COC(=O)/C=C/[C@@H]1O[C@@H]1C 4025790 168078189 /nfs/dbraw/zinc/07/81/89/168078189.db2.gz NHKDLPHFEIBSQR-ZRKSVAJOSA-N 0 0 142.154 0.503 50 0 biogenic ACAARN COC(=O)/C=C(\C)OC(C)=O 4583015 168078221 /nfs/dbraw/zinc/07/82/21/168078221.db2.gz DEJKBQLJBNGQIU-SNAWJCMRSA-N 0 0 158.153 0.626 50 0 ACAARN COC(=O)/C=C\C=C=O 87491351 168078254 /nfs/dbraw/zinc/07/82/54/168078254.db2.gz SLYOWZGCTUQFHZ-RQOWECAXSA-N 0 0 126.111 0.103 50 0 ACAARN COC(=O)C=C(N)C(C)C 100038305 168078285 /nfs/dbraw/zinc/07/82/85/168078285.db2.gz QBZUNIPJVKAQQC-XQRVVYSFSA-N 0 0 143.186 0.658 50 0 ACAARN COC(=O)/C=C/N1CCCC1 1586821 168078331 /nfs/dbraw/zinc/07/83/31/168078331.db2.gz NUKQGQGCRCXGMN-QPJJXVBHSA-N 0 0 155.197 0.769 50 0 in-vitro ACAARN COC(=O)/C=C/Cn1cncn1 1392007 168078351 /nfs/dbraw/zinc/07/83/51/168078351.db2.gz JPTCOKRYRDIGTC-NSCUHMNNSA-N 0 0 167.168 0.007 50 0 ACAARN COC(=O)/C=C/c1ccnn1C 84148566 168078367 /nfs/dbraw/zinc/07/83/67/168078367.db2.gz AIPAJXJAHUANQO-ONEGZZNKSA-N 0 0 166.180 0.606 50 0 ACAARN COC(=O)/C=C1/CCCN1C 100099450 168078406 /nfs/dbraw/zinc/07/84/06/168078406.db2.gz GROLDPDJZCHIQN-SREVYHEPSA-N 0 0 155.197 0.769 50 0 in-vitro ACAARN COC(=O)/C=C/c1cnn(C)c1 84819090 168078445 /nfs/dbraw/zinc/07/84/45/168078445.db2.gz RFUOSGKQKNFRGH-ONEGZZNKSA-N 0 0 166.180 0.606 50 0 ACAARN COC(=O)/C=C/[C@@H]1O[C@H]1C 4025791 168078466 /nfs/dbraw/zinc/07/84/66/168078466.db2.gz NHKDLPHFEIBSQR-WFYOFFIASA-N 0 0 142.154 0.503 50 0 biogenic ACAARN COC(=O)/C=C(\Cl)CC(=O)OC 3074865 168078542 /nfs/dbraw/zinc/07/85/42/168078542.db2.gz QDMDYMAXAZKWQJ-HYXAFXHYSA-N 0 0 192.598 0.845 50 0 ACAARN COC(=O)/C=C/[C@H]1O[C@@H]1C 4025792 168078593 /nfs/dbraw/zinc/07/85/93/168078593.db2.gz NHKDLPHFEIBSQR-BYVKAKODSA-N 0 0 142.154 0.503 50 0 biogenic ACAARN COC(=O)C=Cc1nc(Cl)n[nH]1 74941320 168078625 /nfs/dbraw/zinc/07/86/25/168078625.db2.gz ITDXJJYTVKMMEJ-IHWYPQMZSA-N 0 0 187.586 0.644 50 0 ACAARN COC(=O)/C=C/c1ncc[nH]1 34478740 168078631 /nfs/dbraw/zinc/07/86/31/168078631.db2.gz RAZUTRCEYZQRTK-NSCUHMNNSA-N 0 0 152.153 0.596 50 0 ACAARN COC(=O)/C=C/N1CCOCC1 1604858 168078658 /nfs/dbraw/zinc/07/86/58/168078658.db2.gz XFGDIQBAFODGRV-NSCUHMNNSA-N 0 0 171.196 0.005 50 0 in-vitro ACAARN COC(=O)/C=C1/NC(=O)[C@H](C)S1 5852836 168078711 /nfs/dbraw/zinc/07/87/11/168078711.db2.gz YNVIDKZEFPJJBN-BNWFAOCJSA-N 0 0 187.220 0.252 50 0 ACAARN COC(=O)/C=C/c1cncn1C 84817827 168078719 /nfs/dbraw/zinc/07/87/19/168078719.db2.gz FKJVYIOTRBELHH-ONEGZZNKSA-N 0 0 166.180 0.606 50 0 ACAARN COC(=O)/C=C/c1cncnc1 40442556 168078728 /nfs/dbraw/zinc/07/87/28/168078728.db2.gz XGHMTMQOSKKDGC-NSCUHMNNSA-N 0 0 164.164 0.663 50 0 in-vitro ACAARN COC(=O)CC(C)=O 100076582 168078735 /nfs/dbraw/zinc/07/87/35/168078735.db2.gz DHVOJYDALVUWPZ-ONEGZZNKSA-N 0 0 116.116 0.621 50 0 in-vitro ACAARN COC(=O)C=C1SC(=O)NC1=O 9317276 168078823 /nfs/dbraw/zinc/07/88/23/168078823.db2.gz GWUSNYRBRMGJEV-NSCUHMNNSA-N 0 0 187.176 0.026 50 0 ACAARN COC(=O)C=Cc1c[nH]c(C)n1 96675805 168078900 /nfs/dbraw/zinc/07/89/00/168078900.db2.gz TZRKAWFSXBVBRY-ONEGZZNKSA-N 0 0 166.180 0.904 50 0 ACAARN COC(=O)/C=C/[C@H]1O[C@H]1C 4025793 168078920 /nfs/dbraw/zinc/07/89/20/168078920.db2.gz NHKDLPHFEIBSQR-NBZFHMRBSA-N 0 0 142.154 0.503 50 0 biogenic ACAARN COC(=O)C=C1SC(=O)NC1=O 12575863 168078922 /nfs/dbraw/zinc/07/89/22/168078922.db2.gz GWUSNYRBRMGJEV-IHWYPQMZSA-N 0 0 187.176 0.026 50 0 ACAARN COC(=O)/C=C/c1cnccn1 84817898 168078927 /nfs/dbraw/zinc/07/89/27/168078927.db2.gz HRECFZPAXBAXEC-NSCUHMNNSA-N 0 0 164.164 0.663 50 0 ACAARN COC(=O)/C=C/c1cccnc1N 39961297 168078928 /nfs/dbraw/zinc/07/89/28/168078928.db2.gz UPFAVCSTPFQWCW-SNAWJCMRSA-N 0 0 178.191 0.850 50 0 in-vitro ACAARN COC(=O)/C=C/c1cc(F)cnc1N 66054210 168078942 /nfs/dbraw/zinc/07/89/42/168078942.db2.gz SJUASNHFMOMHPW-NSCUHMNNSA-N 0 0 196.181 0.989 50 0 in-vitro ACAARN COC(=O)/C=C\[C@@H]1COC(C)(C)O1 33840041 168078960 /nfs/dbraw/zinc/07/89/60/168078960.db2.gz VXZZSPHSNBVYHV-IQXGSHKSSA-N 0 0 186.207 0.867 50 0 ACAARN COC(=O)/C=C(\C)OC 17328156 168079012 /nfs/dbraw/zinc/07/90/12/168079012.db2.gz RJSHZZLJYZOHRU-SNAWJCMRSA-N 0 0 130.143 0.710 50 0 in-vitro ACAARN COC(=O)C=Cc1nc(Cl)n[nH]1 100023571 168079034 /nfs/dbraw/zinc/07/90/34/168079034.db2.gz ITDXJJYTVKMMEJ-NSCUHMNNSA-N 0 0 187.586 0.644 50 0 ACAARN COC(=O)/C=C/[C@H]1COC(C)(C)O1 4533460 168079059 /nfs/dbraw/zinc/07/90/59/168079059.db2.gz VXZZSPHSNBVYHV-KPJROHGDSA-N 0 0 186.207 0.867 50 0 ACAARN COC(=O)/C=C/C=C=O 72283149 168079150 /nfs/dbraw/zinc/07/91/50/168079150.db2.gz SLYOWZGCTUQFHZ-DUXPYHPUSA-N 0 0 126.111 0.103 50 0 in-vitro ACAARN COC(=O)/C=C/N(C)C 33843330 168079223 /nfs/dbraw/zinc/07/92/23/168079223.db2.gz MVPDNJQLPITPIX-SNAWJCMRSA-N 0 0 129.159 0.235 50 0 ACAARN COC(=O)C=Cc1c[nH]cn1 12468718 168079238 /nfs/dbraw/zinc/07/92/38/168079238.db2.gz ZXKOENSQFURTSZ-NSCUHMNNSA-N 0 0 152.153 0.596 50 0 in-vitro ACAARN COC(=O)/C=C(\C)c1cnn(C)c1 252485495 168079268 /nfs/dbraw/zinc/07/92/68/168079268.db2.gz GWRFPWBJPIIFSA-QPJJXVBHSA-N 0 0 180.207 0.996 50 0 ACAARN COC(=O)/C=C\[C@H]1COC(C)(C)O1 4531710 168079286 /nfs/dbraw/zinc/07/92/86/168079286.db2.gz VXZZSPHSNBVYHV-MJSGSUOKSA-N 0 0 186.207 0.867 50 0 biogenic ACAARN COC(=O)/C=C1/NC(=O)[C@@H](C)S1 5852826 168079310 /nfs/dbraw/zinc/07/93/10/168079310.db2.gz YNVIDKZEFPJJBN-YZRPVEKSSA-N 0 0 187.220 0.252 50 0 ACAARN COC(=O)C(C)(OC)OC 1610700 168079507 /nfs/dbraw/zinc/07/95/07/168079507.db2.gz KHQQDBIXHUJARJ-UHFFFAOYSA-N 0 0 148.158 0.168 50 0 in-vitro ACAARN COC(=O)C(O)=CC(=O)c1ccco1 100003500 168079511 /nfs/dbraw/zinc/07/95/11/168079511.db2.gz LVRDBRKWPFVTRN-UHFFFAOYSA-N 0 0 196.158 0.595 50 0 in-vitro ACAARN COC(=O)C(O)=CC(=O)C(C)C 12398512 168079541 /nfs/dbraw/zinc/07/95/41/168079541.db2.gz ISJSONREVGCKRE-UHFFFAOYSA-N 0 0 172.180 0.344 50 0 ACAARN COC(=O)C(C)(C)C(=O)OC 5350665 168079542 /nfs/dbraw/zinc/07/95/42/168079542.db2.gz CAFVGIPKHPBMJS-UHFFFAOYSA-N 0 0 160.169 0.359 50 0 in-vitro ACAARN COC(=O)C(O)=CC(=O)CC(C)C 20315176 168079579 /nfs/dbraw/zinc/07/95/79/168079579.db2.gz APRLUWGULLBYJV-UHFFFAOYSA-N 0 0 186.207 0.734 50 0 biogenic ACAARN COC(=O)C(O)=CC(=O)C1CC1 7943164 168079599 /nfs/dbraw/zinc/07/95/99/168079599.db2.gz MFRDTCKJOFHQDZ-UHFFFAOYSA-N 0 0 170.164 0.098 50 0 in-vitro ACAARN COC(=O)C(=O)N1CCC[C@H](C)C1 95829632 168079757 /nfs/dbraw/zinc/07/97/57/168079757.db2.gz MBFRBWQBQAMHLL-ZETCQYMHSA-N 0 0 185.223 0.418 50 0 in-vitro ACAARN COC(=O)C(F)(F)Cl 2003941 168079777 /nfs/dbraw/zinc/07/97/77/168079777.db2.gz AWUPLMYXZJKHEG-UHFFFAOYSA-N 0 0 144.504 0.991 50 0 in-vitro ACAARN COC(=O)C(=O)N1CCC[C@@H](C)C1 95829630 168079839 /nfs/dbraw/zinc/07/98/39/168079839.db2.gz MBFRBWQBQAMHLL-SSDOTTSWSA-N 0 0 185.223 0.418 50 0 in-vitro ACAARN COC(=O)C(CC1CC1)C(=O)OC 160542699 168079862 /nfs/dbraw/zinc/07/98/62/168079862.db2.gz NGMOTFPGCNSWRI-UHFFFAOYSA-N 0 0 186.207 0.749 50 0 ACAARN COC(=O)C(F)F 2579127 168079890 /nfs/dbraw/zinc/07/98/90/168079890.db2.gz CSSYKHYGURSRAZ-UHFFFAOYSA-N 0 0 110.059 0.425 50 0 in-vitro ACAARN COC(=O)C(F)(F)c1cncnc1 216639544 168079945 /nfs/dbraw/zinc/07/99/45/168079945.db2.gz NNMIIMRWDRSFRQ-UHFFFAOYSA-N 0 0 188.133 0.741 50 0 in-vitro ACAARN COC(=O)C(=O)N(C)c1ccccc1 5719650 168079970 /nfs/dbraw/zinc/07/99/70/168079970.db2.gz XDTKZRBTTAXCPS-UHFFFAOYSA-N 0 0 193.202 0.822 50 0 ACAARN COC(=O)C(=O)C(C)(C)C 33506428 168079978 /nfs/dbraw/zinc/07/99/78/168079978.db2.gz NRXFOYAHMBPJEP-UHFFFAOYSA-N 0 0 144.170 0.775 50 0 in-vitro ACAARN COC(=O)C(C)(C)n1cncn1 3884167 168080100 /nfs/dbraw/zinc/08/01/00/168080100.db2.gz KCMRGLWXNLKKJT-UHFFFAOYSA-N 0 0 169.184 0.186 50 0 ACAARN COC(=O)C(=O)c1ccc[nH]1 37624696 168080230 /nfs/dbraw/zinc/08/02/30/168080230.db2.gz LXHFRGJQRNUGQE-UHFFFAOYSA-N 0 0 153.137 0.370 50 0 in-vitro ACAARN COC(=O)C(O)=CC(=O)C(C)(C)C 5292612 168080242 /nfs/dbraw/zinc/08/02/42/168080242.db2.gz POITUNMGPFESML-UHFFFAOYSA-N 0 0 186.207 0.734 50 0 ACAARN COC(=O)C(C(=O)OC)=C(C)C 227416 168080280 /nfs/dbraw/zinc/08/02/80/168080280.db2.gz QJASGQYZCPDCJR-UHFFFAOYSA-N 0 0 172.180 0.669 50 0 ACAARN COC(=O)C(C)(C)OC 14491396 168080305 /nfs/dbraw/zinc/08/03/05/168080305.db2.gz AKWHOGIYEOZALP-UHFFFAOYSA-N 0 0 132.159 0.584 50 0 in-vitro ACAARN COC(=O)C(=CC(C)C)C(=O)OC 294559 168080357 /nfs/dbraw/zinc/08/03/57/168080357.db2.gz FMBOQULYOCJTME-UHFFFAOYSA-N 0 0 186.207 0.915 50 0 ACAARN COC(=O)C(=O)CC(C)C 14592723 168080373 /nfs/dbraw/zinc/08/03/73/168080373.db2.gz LFVDEVQENPHSSD-UHFFFAOYSA-N 0 0 144.170 0.775 50 0 in-vitro ACAARN COC(=O)C(Cl)(Cl)OC 2539451 168080388 /nfs/dbraw/zinc/08/03/88/168080388.db2.gz FWIGIASHGJFYOL-UHFFFAOYSA-N 0 0 172.995 0.937 50 0 in-vitro ACAARN COC(=O)C(C)(C)CCO 78379461 168080399 /nfs/dbraw/zinc/08/03/99/168080399.db2.gz UNOIUIVUMLPSGG-UHFFFAOYSA-N 0 0 146.186 0.568 50 0 ACAARN COC(=O)C(C(=O)OC)C(C)C 2560297 168080421 /nfs/dbraw/zinc/08/04/21/168080421.db2.gz HVNFMZHHKRLLNH-UHFFFAOYSA-N 0 0 174.196 0.605 50 0 in-vitro ACAARN COC(=O)C(=O)N1CCC(C)CC1 95829691 168080490 /nfs/dbraw/zinc/08/04/90/168080490.db2.gz ILELJZBMJONOJU-UHFFFAOYSA-N 0 0 185.223 0.418 50 0 in-vitro ACAARN COC(=O)C(O)=C1CCCC1=O 100272748 168080520 /nfs/dbraw/zinc/08/05/20/168080520.db2.gz VTYYHQNFQPOVDL-RXMQYKEDSA-N 0 0 170.164 0.098 50 0 biogenic ACAARN COC(=O)C(C(=O)OC)C(C)(C)C 12359235 168080607 /nfs/dbraw/zinc/08/06/07/168080607.db2.gz OBANUQSDPDUGSL-UHFFFAOYSA-N 0 0 188.223 0.995 50 0 ACAARN COC(=O)C(CC(C)C)C(=O)OC 404121 168080611 /nfs/dbraw/zinc/08/06/11/168080611.db2.gz GAZFDPSEEIVCEX-UHFFFAOYSA-N 0 0 188.223 0.995 50 0 in-vitro ACAARN COC(=O)C(=O)OC(C)(C)C 82038464 168080673 /nfs/dbraw/zinc/08/06/73/168080673.db2.gz YHPUKWSIJCYFLM-UHFFFAOYSA-N 0 0 160.169 0.501 50 0 in-vitro ACAARN COC(=O)C(C)(F)F 34617234 168080731 /nfs/dbraw/zinc/08/07/31/168080731.db2.gz RWBWZPDOQVNCHU-UHFFFAOYSA-N 0 0 124.086 0.815 50 0 in-vitro ACAARN COC(=O)C(C)(C)C(C)=O 1609563 168080823 /nfs/dbraw/zinc/08/08/23/168080823.db2.gz LVSDLZIEHYYLTC-UHFFFAOYSA-N 0 0 144.170 0.775 50 0 in-vitro 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168085583 /nfs/dbraw/zinc/08/55/83/168085583.db2.gz AQZRATSFTMXYLW-UHFFFAOYSA-N 0 0 158.197 0.976 50 0 in-vitro ACAARN COC(=O)CC(OC)OC 409270 168085603 /nfs/dbraw/zinc/08/56/03/168085603.db2.gz SMCVPMKCDDNUCQ-UHFFFAOYSA-N 0 0 148.158 0.168 50 0 ACAARN COC(=O)CCCN1CCC(=O)CC1 37286706 168085657 /nfs/dbraw/zinc/08/56/57/168085657.db2.gz DSSOBYZLFQUGCR-UHFFFAOYSA-N 0 0 199.250 0.605 50 0 in-vitro ACAARN COC(=O)CCCC(C)=O 2168324 168085763 /nfs/dbraw/zinc/08/57/63/168085763.db2.gz AVVPOKSKJSJVIX-UHFFFAOYSA-N 0 0 144.170 0.919 50 0 in-vitro ACAARN COC(=O)CC(=O)[C@@H](C)F 33961412 168085795 /nfs/dbraw/zinc/08/57/95/168085795.db2.gz BJCYJUJNPDUPIA-SCSAIBSYSA-N 0 0 148.133 0.477 50 0 ACAARN COC(=O)CC1=NC(=O)CS1 12410178 168085841 /nfs/dbraw/zinc/08/58/41/168085841.db2.gz SMHKKWLLJGDZAH-UHFFFAOYSA-N 0 0 173.193 0.221 50 0 ACAARN COC(=O)CCC(=O)CC(=O)OC 1615350 168085843 /nfs/dbraw/zinc/08/58/43/168085843.db2.gz CMGTZMRSJJKAPM-UHFFFAOYSA-N 0 0 188.179 0.072 50 0 ACAARN COC(=O)CC(C)=O 5159232 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0 ACAARN COC(=O)CCCNc1ncccn1 2569451 168086135 /nfs/dbraw/zinc/08/61/35/168086135.db2.gz YCFCCSHJEPEXCG-UHFFFAOYSA-N 0 0 195.222 0.842 50 0 ACAARN COC(=O)CCCC(OC)OC 2557042 168086137 /nfs/dbraw/zinc/08/61/37/168086137.db2.gz YOFAONQHOIRLCQ-UHFFFAOYSA-N 0 0 176.212 0.949 50 0 ACAARN COC(=O)CCCN1CCCC1=O 37287040 168086160 /nfs/dbraw/zinc/08/61/60/168086160.db2.gz ATRRQQINZGKHMX-UHFFFAOYSA-N 0 0 185.223 0.562 50 0 in-vitro ACAARN COC(=O)CC1CC(=O)C1 85210351 168086174 /nfs/dbraw/zinc/08/61/74/168086174.db2.gz UJPOOJZMVQMLOM-UHFFFAOYSA-N 0 0 142.154 0.529 50 0 in-vitro ACAARN COC(=O)CCC(=O)C=C(C)O 1888877 168086249 /nfs/dbraw/zinc/08/62/49/168086249.db2.gz RNKNGJNPKXTDJK-UHFFFAOYSA-N 0 0 172.180 0.488 50 0 ACAARN COC(=O)CC1=CCC(=O)N1C 19737101 168086256 /nfs/dbraw/zinc/08/62/56/168086256.db2.gz IBLFDMYNZQTYMX-UHFFFAOYSA-N 0 0 169.180 0.296 50 0 ACAARN COC(=O)CC1COC1 72193731 168086261 /nfs/dbraw/zinc/08/62/61/168086261.db2.gz CVAXOLXQNVHXOJ-UHFFFAOYSA-N 0 0 130.143 0.196 50 0 in-vitro 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COC(=O)CCn1ccc(C)n1 283462 168089161 /nfs/dbraw/zinc/08/91/61/168089161.db2.gz LMOGXBOZXLEWPG-UHFFFAOYSA-N 0 0 168.196 0.755 50 0 ACAARN COC(=O)CCc1ccc(N)nc1 59861911 168089198 /nfs/dbraw/zinc/08/91/98/168089198.db2.gz BTFGRXXCHIJMRQ-UHFFFAOYSA-N 0 0 180.207 0.769 50 0 ACAARN COC(=O)CCc1cc(OC)no1 34926212 168089201 /nfs/dbraw/zinc/08/92/01/168089201.db2.gz HHLDOLOHISCNGM-UHFFFAOYSA-N 0 0 185.179 0.789 50 0 ACAARN COC(=O)CCn1cccn1 13623740 168089207 /nfs/dbraw/zinc/08/92/07/168089207.db2.gz XZZAAQDMPMDOPJ-UHFFFAOYSA-N 0 0 154.169 0.446 50 0 ACAARN COC(=O)CCSCC(=O)OC 1689539 168089322 /nfs/dbraw/zinc/08/93/22/168089322.db2.gz XNDKLLFGXIEGKL-UHFFFAOYSA-N 0 0 192.236 0.456 50 0 in-vitro ACAARN COC(=O)CCc1cnn(C)c1 144481544 168089333 /nfs/dbraw/zinc/08/93/33/168089333.db2.gz IOGNPTCUIBWPPY-UHFFFAOYSA-N 0 0 168.196 0.526 50 0 ACAARN COC(=O)CCc1nc(Cl)n[nH]1 61714960 168089469 /nfs/dbraw/zinc/08/94/69/168089469.db2.gz QJYOJRKRRFXRCU-UHFFFAOYSA-N 0 0 189.602 0.564 50 0 ACAARN 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168105874 /nfs/dbraw/zinc/10/58/74/168105874.db2.gz LQLYZPTVIYLWPB-BQBZGAKWSA-N 0 0 188.223 0.995 50 0 ACAARN COC(=O)[C@@H](C)OC 5227809 168105962 /nfs/dbraw/zinc/10/59/62/168105962.db2.gz VABBJJOSOCPYIT-SCSAIBSYSA-N 0 0 118.132 0.194 50 0 ACAARN COC(=O)[C@@H](C)NC(=O)NC(C)C 42337754 168106180 /nfs/dbraw/zinc/10/61/80/168106180.db2.gz FNOAQVABUIHFIF-ZCFIWIBFSA-N 0 0 188.227 0.256 50 0 ACAARN COC(=O)[C@@H](C)NC1CC1 37459479 168106202 /nfs/dbraw/zinc/10/62/02/168106202.db2.gz HAOGZMWLQGAHRX-RXMQYKEDSA-N 0 0 143.186 0.300 50 0 in-vitro ACAARN COC(=O)[C@@H](C)[C@@H](C)O 14488987 168106219 /nfs/dbraw/zinc/10/62/19/168106219.db2.gz FFJMPYODEQVBEX-CRCLSJGQSA-N 0 0 132.159 0.176 50 0 in-vitro ACAARN COC(=O)[C@@H](C)C[C@@H](C)C(=O)OC 17917118 168106272 /nfs/dbraw/zinc/10/62/72/168106272.db2.gz LQLYZPTVIYLWPB-KNVOCYPGSA-N 0 0 188.223 0.995 50 0 ACAARN COC(=O)[C@@H](C)Cn1cccn1 12395874 168106446 /nfs/dbraw/zinc/10/64/46/168106446.db2.gz HZAQNPYNRRIGDW-ZETCQYMHSA-N 0 0 168.196 0.692 50 0 in-vitro 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168118986 /nfs/dbraw/zinc/11/89/86/168118986.db2.gz SZBDOFWNZVHVGR-MRVPVSSYSA-N 0 0 181.191 0.565 50 0 in-vitro ACAARN COC(=O)[C@H](C)c1cnccn1 69048926 168119026 /nfs/dbraw/zinc/11/90/26/168119026.db2.gz CDDUYOBBAAAKMU-ZCFIWIBFSA-N 0 0 166.180 0.753 50 0 in-vitro ACAARN COC(=O)[C@H](N)CC(C)(C)C 44326964 168119103 /nfs/dbraw/zinc/11/91/03/168119103.db2.gz AHLUWXPHJXOHIQ-ZCFIWIBFSA-N 0 0 159.229 0.923 50 0 ACAARN COC(=O)[C@H](N)[C@@H](C)OC(C)(C)C 34888247 168119195 /nfs/dbraw/zinc/11/91/95/168119195.db2.gz FJJWGZOCZQHVEO-RNFRBKRXSA-N 0 0 189.255 0.690 50 0 ACAARN COC(=O)[C@H](N)Cc1cccs1 34198554 168119205 /nfs/dbraw/zinc/11/92/05/168119205.db2.gz PNFKFTGEDLBMPB-SSDOTTSWSA-N 0 0 185.248 0.791 50 0 ACAARN COC(=O)[C@H](N)Cc1ccccc1F 57490198 168119241 /nfs/dbraw/zinc/11/92/41/168119241.db2.gz LLMPNHTUKJJNQB-SECBINFHSA-N 0 0 197.209 0.869 50 0 ACAARN COC(=O)[C@H](N)COC(C)(C)C 21991968 168119298 /nfs/dbraw/zinc/11/92/98/168119298.db2.gz MMJPLCPGTJXFNH-ZCFIWIBFSA-N 0 0 175.228 0.302 50 0 in-vitro ACAARN COC(=O)[C@H](N)Cc1cccc(O)c1 22067419 168119316 /nfs/dbraw/zinc/11/93/16/168119316.db2.gz VYYPEVTYONMYNH-SECBINFHSA-N 0 0 195.218 0.435 50 0 in-vitro ACAARN COC(=O)[C@H](N)Cc1cscn1 44328264 168119354 /nfs/dbraw/zinc/11/93/54/168119354.db2.gz CTDKXYLLGISAHX-ZCFIWIBFSA-N 0 0 186.236 0.186 50 0 ACAARN COC(=O)[C@H](N)CCC(C)C 69553405 168119402 /nfs/dbraw/zinc/11/94/02/168119402.db2.gz ZCUUVQGLXPIZRL-SSDOTTSWSA-N 0 0 159.229 0.923 50 0 ACAARN COC(=O)[C@H](F)C(F)(F)OC 8698386 168119468 /nfs/dbraw/zinc/11/94/68/168119468.db2.gz ZUTCBKKHRASHQP-VKHMYHEASA-N 0 0 172.102 0.737 50 0 in-vitro ACAARN COC(=O)[C@H](N)[C@H](C)OC(C)(C)C 34888246 168119537 /nfs/dbraw/zinc/11/95/37/168119537.db2.gz FJJWGZOCZQHVEO-NKWVEPMBSA-N 0 0 189.255 0.690 50 0 ACAARN COC(=O)[C@H](CO)c1ccccc1 1676414 168119596 /nfs/dbraw/zinc/11/95/96/168119596.db2.gz OLEWRQVKIUHEJP-SECBINFHSA-N 0 0 180.203 0.936 50 0 ACAARN COC(=O)[C@H](N)CC(C)C 54954739 168119607 /nfs/dbraw/zinc/11/96/07/168119607.db2.gz QVDXUKJJGUSGLS-ZCFIWIBFSA-N 0 0 145.202 0.533 50 0 in-vitro ACAARN COC(=O)[C@H](CC(C)C)NC(C)=O 399125 168119672 /nfs/dbraw/zinc/11/96/72/168119672.db2.gz IIGAKARAJMXVOZ-QMMMGPOBSA-N 0 0 187.239 0.710 50 0 in-vitro ACAARN COC(=O)[C@H](N)Cc1ccoc1 44327089 168119683 /nfs/dbraw/zinc/11/96/83/168119683.db2.gz CMACEADSSAVSRW-SSDOTTSWSA-N 0 0 169.180 0.322 50 0 ACAARN COC(=O)[C@H](N)c1ccc(F)cc1 20247037 168119720 /nfs/dbraw/zinc/11/97/20/168119720.db2.gz MWURXQVPORPSQD-MRVPVSSYSA-N 0 0 183.182 0.999 50 0 in-vitro ACAARN COC(=O)[C@H](CC(C)C)NC(N)=O 35151595 168119758 /nfs/dbraw/zinc/11/97/58/168119758.db2.gz GKFBVOCPZHEMAF-LURJTMIESA-N 0 0 188.227 0.242 50 0 ACAARN COC(=O)[C@H](C)n1ccc(C)n1 2732116 168119844 /nfs/dbraw/zinc/11/98/44/168119844.db2.gz CZCJDGZAGPDEKK-ZETCQYMHSA-N 0 0 168.196 0.926 50 0 in-vitro ACAARN COC(=O)[C@H](N)c1ccc(OC)cc1 20247048 168119895 /nfs/dbraw/zinc/11/98/95/168119895.db2.gz CHXXZNYVXXJUSN-SECBINFHSA-N 0 0 195.218 0.868 50 0 biogenic,in-vitro ACAARN COC(=O)[C@H](N)CC1CCC1 83839150 168119901 /nfs/dbraw/zinc/11/99/01/168119901.db2.gz OSNABBUZQXAKSC-SSDOTTSWSA-N 0 0 157.213 0.677 50 0 in-vitro ACAARN COC(=O)[C@H](C)c1cnn(C)c1 52248337 168119940 /nfs/dbraw/zinc/11/99/40/168119940.db2.gz GOVILENCRWCRAA-ZCFIWIBFSA-N 0 0 168.196 0.697 50 0 ACAARN COC(=O)[C@H](F)C(OC)(OC)OC 4207166 168119950 /nfs/dbraw/zinc/11/99/50/168119950.db2.gz OCVWVNNAUUPJJH-YFKPBYRVSA-N 0 0 196.174 0.091 50 0 in-vitro ACAARN COC(=O)[C@H](N)C(C)(C)C 55345588 168119990 /nfs/dbraw/zinc/11/99/90/168119990.db2.gz WCYLIGGIKNKWQX-YFKPBYRVSA-N 0 0 145.202 0.533 50 0 in-vitro ACAARN COC(=O)[C@H](Cc1c[nH]cn1)N(C)C 2244319 168119992 /nfs/dbraw/zinc/11/99/92/168119992.db2.gz CDIYETQVUKDKFP-QMMMGPOBSA-N 0 0 197.238 0.055 50 0 in-vitro ACAARN COC(=O)[C@H]1CC=CC[C@@H]1C(=O)OC 389693 168120023 /nfs/dbraw/zinc/12/00/23/168120023.db2.gz DVVAGRMJGUQHLI-YUMQZZPRSA-N 0 0 198.218 0.915 50 0 ACAARN COC(=O)[C@H](N)c1ccsc1 34143660 168120113 /nfs/dbraw/zinc/12/01/13/168120113.db2.gz DKCFQFABKSDUDD-ZCFIWIBFSA-N 0 0 171.221 0.921 50 0 ACAARN COC(=O)[C@H]1CC=CCN1 14724538 168120119 /nfs/dbraw/zinc/12/01/19/168120119.db2.gz VCOPAQWYNHWABP-ZCFIWIBFSA-N 0 0 141.170 0.078 50 0 ACAARN COC(=O)[C@H](O)C(F)(F)F 4269247 168120233 /nfs/dbraw/zinc/12/02/33/168120233.db2.gz ORNQCBRCAKLZDO-REOHCLBHSA-N 0 0 158.075 0.083 50 0 in-vitro ACAARN COC(=O)C1=C(O)CC[C@H]1C 43763709 168120254 /nfs/dbraw/zinc/12/02/54/168120254.db2.gz SVYJAKSNXZQAQI-IYSWYEEDSA-N 0 0 156.181 0.775 50 0 ACAARN COC(=O)[C@H](N)c1ccccc1OC 20169295 168120262 /nfs/dbraw/zinc/12/02/62/168120262.db2.gz FXXDFLDNKVTKOK-SECBINFHSA-N 0 0 195.218 0.868 50 0 biogenic ACAARN COC(=O)[C@H]1CC2CCN1CC2 33947506 168120296 /nfs/dbraw/zinc/12/02/96/168120296.db2.gz FAQLMHAFLWKSHD-MRVPVSSYSA-N 0 0 169.224 0.644 50 0 ACAARN COC(=O)[C@H](N)c1cccnc1 37459796 168120317 /nfs/dbraw/zinc/12/03/17/168120317.db2.gz AHRUJZICYBJXIK-SSDOTTSWSA-N 0 0 166.180 0.254 50 0 biogenic ACAARN COC(=O)[C@H](O)c1ccccn1 34809065 168120330 /nfs/dbraw/zinc/12/03/30/168120330.db2.gz VUQNMRDHIYVZSK-SSDOTTSWSA-N 0 0 167.164 0.288 50 0 ACAARN COC(=O)[C@H](N)c1ccccc1 19300218 168120347 /nfs/dbraw/zinc/12/03/47/168120347.db2.gz BHFLUDRTVIDDOR-MRVPVSSYSA-N 0 0 165.192 0.859 50 0 biogenic,in-vitro ACAARN COC(=O)[C@H]1CC(C)(C)C[C@@H]1O 45071471 168120357 /nfs/dbraw/zinc/12/03/57/168120357.db2.gz LIOQNRJTTDJEAH-BQBZGAKWSA-N 0 0 172.224 0.957 50 0 ACAARN COC(=O)[C@H](O)C(C)(C)C 33992116 168120386 /nfs/dbraw/zinc/12/03/86/168120386.db2.gz YYAKMBGOMGURAY-YFKPBYRVSA-N 0 0 146.186 0.566 50 0 ACAARN COC(=O)[C@H]1C(=O)CC(=O)CC1(C)C 100389980 168120419 /nfs/dbraw/zinc/12/04/19/168120419.db2.gz SVEBLMFGANLNNQ-MRVPVSSYSA-N 0 0 198.218 0.734 50 0 biogenic,in-vitro ACAARN COC(=O)[C@H]1CC(=O)N(C(C)C)C1 26422788 168120486 /nfs/dbraw/zinc/12/04/86/168120486.db2.gz VEDZQKXBBVWZHO-ZETCQYMHSA-N 0 0 185.223 0.416 50 0 in-vitro ACAARN COC(=O)[C@H](O)CC1CC1 91692724 168120549 /nfs/dbraw/zinc/12/05/49/168120549.db2.gz VXLNSAWLGBKTEO-ZCFIWIBFSA-N 0 0 144.170 0.320 50 0 in-vitro ACAARN COC(=O)[C@H](O)Cc1ccc(O)cc1 5997214 168120551 /nfs/dbraw/zinc/12/05/51/168120551.db2.gz PDFUCDWETSQSSU-SECBINFHSA-N 0 0 196.202 0.469 50 0 biogenic ACAARN COC(=O)[C@H](N)c1cccc(F)c1 20247054 168120556 /nfs/dbraw/zinc/12/05/56/168120556.db2.gz JMMKTQJIEJUDPW-MRVPVSSYSA-N 0 0 183.182 0.999 50 0 in-vitro ACAARN COC(=O)[C@H]1C(=O)NC[C@H]1C(C)C 75172929 168120571 /nfs/dbraw/zinc/12/05/71/168120571.db2.gz HHZXWJIRZPILAN-NKWVEPMBSA-N 0 0 185.223 0.178 50 0 ACAARN COC(=O)[C@H](O)c1cccnc1 50974529 168120660 /nfs/dbraw/zinc/12/06/60/168120660.db2.gz LFLUTXLJWJEMOQ-SSDOTTSWSA-N 0 0 167.164 0.288 50 0 ACAARN COC(=O)[C@H](O)c1ccsc1 50974336 168120682 /nfs/dbraw/zinc/12/06/82/168120682.db2.gz NZCDRFOXNLBJNR-ZCFIWIBFSA-N 0 0 172.205 0.955 50 0 ACAARN COC(=O)[C@H]1CC(F)(F)CN1 59677650 168120686 /nfs/dbraw/zinc/12/06/86/168120686.db2.gz RPYSGPRTWAWWKK-SCSAIBSYSA-N 0 0 165.139 0.157 50 0 in-vitro ACAARN COC(=O)[C@H](O)CC(C)(C)C 61840723 168120693 /nfs/dbraw/zinc/12/06/93/168120693.db2.gz XTFMANVWGYNMTQ-ZCFIWIBFSA-N 0 0 160.213 0.957 50 0 in-vitro ACAARN COC(=O)[C@H]1CC(C)(C)C[C@H]1O 45071467 168120699 /nfs/dbraw/zinc/12/06/99/168120699.db2.gz LIOQNRJTTDJEAH-NKWVEPMBSA-N 0 0 172.224 0.957 50 0 ACAARN COC(=O)[C@H]1CCC(=O)C1 2048040 168120722 /nfs/dbraw/zinc/12/07/22/168120722.db2.gz KTGCFXSELRVRFH-YFKPBYRVSA-N 0 0 142.154 0.529 50 0 in-vitro ACAARN COC(=O)[C@H]1CC(=O)N(C2CC2)C1 88318109 168120737 /nfs/dbraw/zinc/12/07/37/168120737.db2.gz QXMAYECEPCKHQI-LURJTMIESA-N 0 0 183.207 0.170 50 0 ACAARN COC(=O)[C@H](N)c1cccs1 19943283 168120738 /nfs/dbraw/zinc/12/07/38/168120738.db2.gz NIQYTSNCFFGUMC-ZCFIWIBFSA-N 0 0 171.221 0.921 50 0 in-vitro ACAARN COC(=O)[C@H](O)Cc1ccc(F)cc1 32009610 168120789 /nfs/dbraw/zinc/12/07/89/168120789.db2.gz OKWFDTMQPLAWLR-SECBINFHSA-N 0 0 198.193 0.902 50 0 in-vitro ACAARN COC(=O)[C@H](O)Cc1ccccc1 4071956 168120816 /nfs/dbraw/zinc/12/08/16/168120816.db2.gz NMPPJJIBQQCOOI-SECBINFHSA-N 0 0 180.203 0.763 50 0 in-vitro ACAARN COC(=O)[C@H](N)c1ccccn1 39058517 168120847 /nfs/dbraw/zinc/12/08/47/168120847.db2.gz QTFMJZOMHQTYAU-SSDOTTSWSA-N 0 0 166.180 0.254 50 0 in-vitro ACAARN COC(=O)[C@H]1CC=CC[C@H]1C(=O)OC 12417550 168120850 /nfs/dbraw/zinc/12/08/50/168120850.db2.gz DVVAGRMJGUQHLI-OCAPTIKFSA-N 0 0 198.218 0.915 50 0 ACAARN COC(=O)[C@H]1CC(=S)N(C)C1 20358005 168120853 /nfs/dbraw/zinc/12/08/53/168120853.db2.gz PYOWOXIUSHZYAX-YFKPBYRVSA-N 0 0 173.237 0.439 50 0 ACAARN COC(=O)[C@H](O)c1c(C)nn(C)c1C 72233295 168120855 /nfs/dbraw/zinc/12/08/55/168120855.db2.gz WUAFDEPCLVBVNE-MRVPVSSYSA-N 0 0 198.222 0.243 50 0 ACAARN COC(=O)[C@H](N)c1cccc(O)c1 37459790 168120877 /nfs/dbraw/zinc/12/08/77/168120877.db2.gz DWPGVIHUPCKHJI-MRVPVSSYSA-N 0 0 181.191 0.565 50 0 biogenic,in-vitro ACAARN COC(=O)[C@H](O)c1ccccc1OC 32175596 168120918 /nfs/dbraw/zinc/12/09/18/168120918.db2.gz KFHNZFDETCOCCF-SECBINFHSA-N 0 0 196.202 0.902 50 0 in-vitro ACAARN COC(=O)[C@H](N)c1ccncc1 83963063 168120946 /nfs/dbraw/zinc/12/09/46/168120946.db2.gz MUTQTHFYLLEJCS-SSDOTTSWSA-N 0 0 166.180 0.254 50 0 in-vitro ACAARN COC(=O)[C@H](O)c1ccc(OC)cc1 32161155 168120961 /nfs/dbraw/zinc/12/09/61/168120961.db2.gz RXVKSXZEZOODTF-SECBINFHSA-N 0 0 196.202 0.902 50 0 ACAARN COC(=O)[C@H]1C(=O)COC1(C)C 238802427 168120997 /nfs/dbraw/zinc/12/09/97/168120997.db2.gz ULQFVFRZYKWDME-ZCFIWIBFSA-N 0 0 172.180 0.154 50 0 ACAARN COC(=O)[C@H](O)C1CCCC1 50973982 168121009 /nfs/dbraw/zinc/12/10/09/168121009.db2.gz NZXMCCQZCPSJRU-SSDOTTSWSA-N 0 0 158.197 0.711 50 0 ACAARN COC(=O)[C@H](O)c1cccc(OC)c1 1649052 168121015 /nfs/dbraw/zinc/12/10/15/168121015.db2.gz WTOMYBNSWGVPAH-SECBINFHSA-N 0 0 196.202 0.902 50 0 ACAARN COC(=O)[C@H](N)c1cccc(OC)c1 20058037 168121021 /nfs/dbraw/zinc/12/10/21/168121021.db2.gz KCVSBDOYFPXLAI-SECBINFHSA-N 0 0 195.218 0.868 50 0 biogenic ACAARN COC(=O)[C@H](O)C(C)C 12153430 168121034 /nfs/dbraw/zinc/12/10/34/168121034.db2.gz YSGBMDFJWFIEDF-RXMQYKEDSA-N 0 0 132.159 0.176 50 0 in-vitro ACAARN COC(=O)[C@H]1CC(=O)N(CC(C)C)C1 45952386 168121068 /nfs/dbraw/zinc/12/10/68/168121068.db2.gz ZWJLIUNOCBDWMK-QMMMGPOBSA-N 0 0 199.250 0.664 50 0 ACAARN COC(=O)[C@H]1CC(=O)N(C(C)(C)C)C1 22204092 168121072 /nfs/dbraw/zinc/12/10/72/168121072.db2.gz ZGVJCGNGCLAOIV-ZETCQYMHSA-N 0 0 199.250 0.806 50 0 ACAARN COC(=O)[C@H](OC)C1CC1 84089584 168121187 /nfs/dbraw/zinc/12/11/87/168121187.db2.gz XHLNRJUTEWGDMR-ZCFIWIBFSA-N 0 0 144.170 0.584 50 0 ACAARN COC(=O)[C@H](O)Cc1cccc(O)c1 87180003 168121203 /nfs/dbraw/zinc/12/12/03/168121203.db2.gz AVQQHMWLBBAQQU-SECBINFHSA-N 0 0 196.202 0.469 50 0 in-vitro ACAARN COC(=O)[C@H](NC(C)=O)C1CC1 263619762 168121246 /nfs/dbraw/zinc/12/12/46/168121246.db2.gz WBBPHIOLURWCSE-SSDOTTSWSA-N 0 0 171.196 0.074 50 0 ACAARN COC(=O)[C@H]1CC(C)=NO1 39216129 168121250 /nfs/dbraw/zinc/12/12/50/168121250.db2.gz RNJUYSHGTYRDFY-RXMQYKEDSA-N 0 0 143.142 0.324 50 0 ACAARN COC(=O)[C@H]1C(=O)NC[C@@H]1C(C)C 75172936 168121321 /nfs/dbraw/zinc/12/13/21/168121321.db2.gz 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/nfs/dbraw/zinc/13/57/59/168135759.db2.gz UBEWQOSTWIOOIX-UHFFFAOYSA-N 0 0 177.163 0.745 50 0 in-vitro ACAARN COC(=O)c1cnc(N)c(C)c1 54967305 168135763 /nfs/dbraw/zinc/13/57/63/168135763.db2.gz GPVPKANRTZUMRQ-UHFFFAOYSA-N 0 0 166.180 0.759 50 0 ACAARN COC(=O)c1c[nH]c(=O)c(O)c1 95743240 168135766 /nfs/dbraw/zinc/13/57/66/168135766.db2.gz GKUFHKYBUJMWSL-UHFFFAOYSA-N 0 0 169.136 0.279 50 0 in-vitro ACAARN COC(=O)c1cnc(N)cc1C 72223075 168135771 /nfs/dbraw/zinc/13/57/71/168135771.db2.gz PRFJNCHHLJFFSN-UHFFFAOYSA-N 0 0 166.180 0.759 50 0 ACAARN COC(=O)c1cnsn1 88278173 168135777 /nfs/dbraw/zinc/13/57/77/168135777.db2.gz UVQRGQPAPKBSGC-UHFFFAOYSA-N 0 0 144.155 0.325 50 0 in-vitro ACAARN COC(=O)c1cncc(Cl)n1 19092870 168135781 /nfs/dbraw/zinc/13/57/81/168135781.db2.gz MVVYUJFEXRODQA-UHFFFAOYSA-N 0 0 172.571 0.917 50 0 in-vitro ACAARN COC(=O)c1cnc(OC)c(N)c1 81991107 168135786 /nfs/dbraw/zinc/13/57/86/168135786.db2.gz MBHLSPAJNLINIC-UHFFFAOYSA-N 0 0 182.179 0.459 50 0 ACAARN COC(=O)c1cnc2cnccn12 238333368 168135798 /nfs/dbraw/zinc/13/57/98/168135798.db2.gz PDFKDLJYOWLNKT-UHFFFAOYSA-N 0 0 177.163 0.516 50 0 ACAARN COC(=O)c1cnc2ncnn2c1C 9926412 168135805 /nfs/dbraw/zinc/13/58/05/168135805.db2.gz KCDFXORCMTVFEF-UHFFFAOYSA-N 0 0 192.178 0.219 50 0 ACAARN COC(=O)c1cnc(C(=O)OC)cn1 1436220 168135820 /nfs/dbraw/zinc/13/58/20/168135820.db2.gz DQGTTXDDKDMEHB-UHFFFAOYSA-N 0 0 196.162 0.050 50 0 in-vitro ACAARN COC(=O)c1ccno1 2381208 168135841 /nfs/dbraw/zinc/13/58/41/168135841.db2.gz ILPCPKZAAQXHKL-UHFFFAOYSA-N 0 0 127.099 0.461 50 0 in-vitro ACAARN COC(=O)c1cnc(OC)nc1OC 34446530 168135846 /nfs/dbraw/zinc/13/58/46/168135846.db2.gz HDQHTPWKNFCTDN-UHFFFAOYSA-N 0 0 198.178 0.280 50 0 ACAARN COC(=O)c1cncc(OC)n1 2392086 168135869 /nfs/dbraw/zinc/13/58/69/168135869.db2.gz XCRKUEOKCLKUNJ-UHFFFAOYSA-N 0 0 168.152 0.272 50 0 in-vitro ACAARN COC(=O)c1cnc(Cl)nc1N 49582219 168135883 /nfs/dbraw/zinc/13/58/83/168135883.db2.gz VAMYEORYRWNWDD-UHFFFAOYSA-N 0 0 187.586 0.499 50 0 in-vitro ACAARN COC(=O)c1cn2ncnc2nc1C 14165283 168135886 /nfs/dbraw/zinc/13/58/86/168135886.db2.gz UGTPHRVLXFXBLE-UHFFFAOYSA-N 0 0 192.178 0.219 50 0 ACAARN COC(=O)c1cnc(C)c(C)n1 82046705 168135924 /nfs/dbraw/zinc/13/59/24/168135924.db2.gz YZSURIIGEIGSDJ-UHFFFAOYSA-N 0 0 166.180 0.880 50 0 ACAARN COC(=O)c1cn2c(n1)NCCC2 72233251 168135940 /nfs/dbraw/zinc/13/59/40/168135940.db2.gz BGIVEMBSTKWGRW-UHFFFAOYSA-N 0 0 181.195 0.485 50 0 ACAARN COC(=O)c1cnc2n[nH]cc2c1 66054428 168135953 /nfs/dbraw/zinc/13/59/53/168135953.db2.gz WAYSJYROSIMXRC-UHFFFAOYSA-N 0 0 177.163 0.745 50 0 in-vitro ACAARN COC(=O)c1cnccc1N 3880839 168135962 /nfs/dbraw/zinc/13/59/62/168135962.db2.gz OCARFFAPQGYGBP-UHFFFAOYSA-N 0 0 152.153 0.450 50 0 in-vitro ACAARN COC(=O)c1cnc(Cl)nc1 12370894 168135991 /nfs/dbraw/zinc/13/59/91/168135991.db2.gz VJOKXLBQCKCWLV-UHFFFAOYSA-N 0 0 172.571 0.917 50 0 in-vitro ACAARN COC(=O)c1cnc(N)cc1OC 83274588 168136022 /nfs/dbraw/zinc/13/60/22/168136022.db2.gz DQOYBIMQEGLGHF-UHFFFAOYSA-N 0 0 182.179 0.459 50 0 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in-vitro ACAARN COC(=O)c1cncc(N)c1 1436270 168136088 /nfs/dbraw/zinc/13/60/88/168136088.db2.gz MBGSRKHDEJNWED-UHFFFAOYSA-N 0 0 152.153 0.450 50 0 in-vitro ACAARN COC(=O)c1cncc(O)c1 494831 168136162 /nfs/dbraw/zinc/13/61/62/168136162.db2.gz KJJSHOHQQHACLE-UHFFFAOYSA-N 0 0 153.137 0.574 50 0 in-vitro ACAARN COC(=O)c1ccncc1C(=O)OC 4824355 168136171 /nfs/dbraw/zinc/13/61/71/168136171.db2.gz AUQUSBAFIHOGHK-UHFFFAOYSA-N 0 0 195.174 0.655 50 0 in-vitro ACAARN COC(=O)c1cn2cccnc2n1 34926227 168136206 /nfs/dbraw/zinc/13/62/06/168136206.db2.gz FXPAATUDJDSKSM-UHFFFAOYSA-N 0 0 177.163 0.516 50 0 ACAARN COC(=O)c1cnc(OC)cn1 6485140 168136215 /nfs/dbraw/zinc/13/62/15/168136215.db2.gz AZXXFTKAVQJXCU-UHFFFAOYSA-N 0 0 168.152 0.272 50 0 in-vitro ACAARN COC(=O)c1ccon1 35322845 168136223 /nfs/dbraw/zinc/13/62/23/168136223.db2.gz BELORUTWNZRKML-UHFFFAOYSA-N 0 0 127.099 0.461 50 0 in-vitro ACAARN COC(=O)c1ccncc1 391131 168136229 /nfs/dbraw/zinc/13/62/29/168136229.db2.gz OLXYLDUSSBULGU-UHFFFAOYSA-N 0 0 137.138 0.868 50 0 in-vitro ACAARN COC(=O)c1ccns1 12650022 168136231 /nfs/dbraw/zinc/13/62/31/168136231.db2.gz SEHOXOITNPIETO-UHFFFAOYSA-N 0 0 143.167 0.930 50 0 in-vitro ACAARN COC(=O)c1cnc(C)o1 21982438 168136234 /nfs/dbraw/zinc/13/62/34/168136234.db2.gz HCQUYIDTEHMXQS-UHFFFAOYSA-N 0 0 141.126 0.770 50 0 in-vitro ACAARN COC(=O)c1cnc(C(=O)OC)nc1 98073050 168136267 /nfs/dbraw/zinc/13/62/67/168136267.db2.gz BBRSRYSYHOLQRT-UHFFFAOYSA-N 0 0 196.162 0.050 50 0 ACAARN COC(=O)c1cnc(F)cn1 6482748 168136279 /nfs/dbraw/zinc/13/62/79/168136279.db2.gz OJSIPUSAMRJSND-UHFFFAOYSA-N 0 0 156.116 0.402 50 0 in-vitro ACAARN COC(=O)c1ccnn1CC(F)F 12395870 168136295 /nfs/dbraw/zinc/13/62/95/168136295.db2.gz QUPUMUCRPIJDNL-UHFFFAOYSA-N 0 0 190.149 0.935 50 0 ACAARN COC(=O)c1cnc2c[nH]nc2c1 95919953 168136307 /nfs/dbraw/zinc/13/63/07/168136307.db2.gz AQDFNXASXNIENA-UHFFFAOYSA-N 0 0 177.163 0.745 50 0 in-vitro ACAARN COC(=O)c1cnc(N)c(O)c1 83428611 168136309 /nfs/dbraw/zinc/13/63/09/168136309.db2.gz JZZUMLPVFMKHKC-UHFFFAOYSA-N 0 0 168.152 0.156 50 0 ACAARN COC(=O)c1cnc(N)o1 15021590 168136314 /nfs/dbraw/zinc/13/63/14/168136314.db2.gz VQBWVCIAVLMOOS-UHFFFAOYSA-N 0 0 142.114 0.043 50 0 in-vitro ACAARN COC(=O)c1cncc2c[nH]nc12 206024465 168136315 /nfs/dbraw/zinc/13/63/15/168136315.db2.gz MONOGFRRZIGFQZ-UHFFFAOYSA-N 0 0 177.163 0.745 50 0 ACAARN COC(=O)c1ccncc1N 1403568 168136321 /nfs/dbraw/zinc/13/63/21/168136321.db2.gz XLQIGLBALJNHKR-UHFFFAOYSA-N 0 0 152.153 0.450 50 0 ACAARN COC(=O)c1cnn2cccnc12 56262 168136339 /nfs/dbraw/zinc/13/63/39/168136339.db2.gz PDILVKBNCQKWMS-UHFFFAOYSA-N 0 0 177.163 0.516 50 0 ACAARN COC(=O)c1cnc(C(C)C)[nH]c1=O 45956982 168136347 /nfs/dbraw/zinc/13/63/47/168136347.db2.gz CQQFGKCKHKBDTJ-UHFFFAOYSA-N 0 0 196.206 0.680 50 0 ACAARN COC(=O)c1cn2cccc2c(=O)[nH]1 238415964 168136357 /nfs/dbraw/zinc/13/63/57/168136357.db2.gz BMARQCJFLBTLGL-UHFFFAOYSA-N 0 0 192.174 0.414 50 0 ACAARN COC(=O)c1cnc(SC)nc1 12370893 168136363 /nfs/dbraw/zinc/13/63/63/168136363.db2.gz 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/nfs/dbraw/zinc/22/80/40/168228040.db2.gz UAFQVVYJCLAIGY-UHFFFAOYSA-N 0 0 168.148 0.919 50 0 ACAARN COc1cc(C)[n+]([O-])c(C)c1 392938 168228384 /nfs/dbraw/zinc/22/83/84/168228384.db2.gz CMQDTHWXQUKRKA-UHFFFAOYSA-N 0 0 153.181 0.945 50 0 ACAARN COc1cc(C(=O)N(C)OC)ccn1 65336906 168228431 /nfs/dbraw/zinc/22/84/31/168228431.db2.gz UYQRPQPMWPDCQB-UHFFFAOYSA-N 0 0 196.206 0.724 50 0 in-vitro ACAARN COc1cc(C(N)=O)ccc1F 40878439 168228552 /nfs/dbraw/zinc/22/85/52/168228552.db2.gz WBXUKOBYJXNSNR-UHFFFAOYSA-N 0 0 169.155 0.933 50 0 ACAARN COc1cc(C(N)=S)ccn1 19488156 168228585 /nfs/dbraw/zinc/22/85/85/168228585.db2.gz KUMPRKLCQYVSEP-UHFFFAOYSA-N 0 0 168.221 0.724 50 0 in-vitro ACAARN COc1cc(C(CO)CO)ccc1O 15112882 168228703 /nfs/dbraw/zinc/22/87/03/168228703.db2.gz UIDMTMWJXFPCFC-UHFFFAOYSA-N 0 0 198.218 0.469 50 0 biogenic ACAARN COc1cc(C(=O)N(C)C)ccc1N 71010366 168228801 /nfs/dbraw/zinc/22/88/01/168228801.db2.gz PJKKOUHPNPDYBG-UHFFFAOYSA-N 0 0 194.234 0.979 50 0 in-vitro ACAARN COc1cc(C)[nH]n1 5285841 168228961 /nfs/dbraw/zinc/22/89/61/168228961.db2.gz GZWAVQOMDAZDIT-UHFFFAOYSA-N 0 0 112.132 0.727 50 0 ACAARN COc1cc(C(=O)[C@@H](C)O)ccc1O 101125530 168229108 /nfs/dbraw/zinc/22/91/08/168229108.db2.gz XADGCRVOLDLTQY-ZCFIWIBFSA-N 0 0 196.202 0.964 50 0 ACAARN COc1cc(C(N)=O)cc(OC)c1O 393800 168229110 /nfs/dbraw/zinc/22/91/10/168229110.db2.gz XWMSEZHMHBQVLE-UHFFFAOYSA-N 0 0 197.190 0.508 50 0 biogenic,in-vitro ACAARN COc1cc(C(N)=O)cc2c1OCO2 14489950 168229113 /nfs/dbraw/zinc/22/91/13/168229113.db2.gz VFGPXMNMMFZSDD-UHFFFAOYSA-N 0 0 195.174 0.523 50 0 ACAARN COc1cc(C(=O)[C@H](C)O)ccc1O 3640456 168229132 /nfs/dbraw/zinc/22/91/32/168229132.db2.gz XADGCRVOLDLTQY-LURJTMIESA-N 0 0 196.202 0.964 50 0 biogenic,in-vitro ACAARN COc1cc(C(N)=O)ccc1N 71009932 168229283 /nfs/dbraw/zinc/22/92/83/168229283.db2.gz IMIFTBDWIPJACS-UHFFFAOYSA-N 0 0 166.180 0.376 50 0 in-vitro ACAARN COc1cc(C(N)=O)ccn1 126891 168229312 /nfs/dbraw/zinc/22/93/12/168229312.db2.gz OWHCHZOJASPGLJ-UHFFFAOYSA-N 0 0 152.153 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190.206 0.979 50 0 ACAARN COc1cc(C=O)cc(OC)n1 14982706 168232135 /nfs/dbraw/zinc/23/21/35/168232135.db2.gz VVFYKYAJHFLXGP-UHFFFAOYSA-N 0 0 167.164 0.911 50 0 ACAARN COc1cc(C=O)c(OC)c(OC)n1 77011232 168232224 /nfs/dbraw/zinc/23/22/24/168232224.db2.gz QFGPUXBJJHMZCX-UHFFFAOYSA-N 0 0 197.190 0.920 50 0 in-vitro ACAARN COc1cc(C=O)c(OC)nc1OC 77011236 168232291 /nfs/dbraw/zinc/23/22/91/168232291.db2.gz AZWAOPKGKXPHMT-UHFFFAOYSA-N 0 0 197.190 0.920 50 0 in-vitro ACAARN COc1cc(C)nc(NC(N)=S)n1 535670 168232340 /nfs/dbraw/zinc/23/23/40/168232340.db2.gz QZKUAGTZVSTUDG-UHFFFAOYSA-N 0 0 198.251 0.449 50 0 ACAARN COc1cc(CC(N)=O)cc(OC)c1 39216186 168232379 /nfs/dbraw/zinc/23/23/79/168232379.db2.gz GMSVYOYGGWZFNT-UHFFFAOYSA-N 0 0 195.218 0.732 50 0 ACAARN COc1cc(CC(C)=O)ncn1 83269941 168232410 /nfs/dbraw/zinc/23/24/10/168232410.db2.gz DHPNHCXJXBJMAZ-UHFFFAOYSA-N 0 0 166.180 0.617 50 0 in-vitro ACAARN COc1cc(C)nc(N)n1 389856 168232498 /nfs/dbraw/zinc/23/24/98/168232498.db2.gz 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19172893 168233846 /nfs/dbraw/zinc/23/38/46/168233846.db2.gz XYXHRWOPUZVRNH-UHFFFAOYSA-N 0 0 170.187 0.798 50 0 in-vitro ACAARN COc1cc(CO)cnc1OC 35270396 168233849 /nfs/dbraw/zinc/23/38/49/168233849.db2.gz KIVYXUFPTQJWKK-UHFFFAOYSA-N 0 0 169.180 0.591 50 0 in-vitro ACAARN COc1cc(CO)c(OC)c(CO)c1 34193726 168233969 /nfs/dbraw/zinc/23/39/69/168233969.db2.gz AEZFHUSCRNLFCA-UHFFFAOYSA-N 0 0 198.218 0.688 50 0 in-vitro ACAARN COc1cc(CCO)ccc1N 98095716 168234025 /nfs/dbraw/zinc/23/40/25/168234025.db2.gz PMDQAUJEYXGGQR-UHFFFAOYSA-N 0 0 167.208 0.812 50 0 in-vitro ACAARN COc1cc(CO)sn1 39115864 168234053 /nfs/dbraw/zinc/23/40/53/168234053.db2.gz YHVIGIWXHFESMO-UHFFFAOYSA-N 0 0 145.183 0.644 50 0 in-vitro ACAARN COc1cc(CCO)ccc1O 388293 168234152 /nfs/dbraw/zinc/23/41/52/168234152.db2.gz XHUBSJRBOQIZNI-UHFFFAOYSA-N 0 0 168.192 0.936 50 0 endogenous,in-man ACAARN COc1cc(CO)ccc1N 79062287 168234363 /nfs/dbraw/zinc/23/43/63/168234363.db2.gz RVYSKGNWKIIUIF-UHFFFAOYSA-N 0 0 153.181 0.770 50 0 in-vitro 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168238556 /nfs/dbraw/zinc/23/85/56/168238556.db2.gz RYWHUOXVOLTFRL-UHFFFAOYSA-N 0 0 168.152 0.306 50 0 in-vitro ACAARN COc1cc([C@@H]([NH3+])C(=O)[O-])ccc1O 3677006 168238800 /nfs/dbraw/zinc/23/88/00/168238800.db2.gz FHICNDDORUKGPD-MRVPVSSYSA-N 0 0 197.190 0.485 50 0 in-vitro ACAARN COc1cc(OC)nc(C)n1 16696637 168238815 /nfs/dbraw/zinc/23/88/15/168238815.db2.gz FWQJAXMTUACMLK-UHFFFAOYSA-N 0 0 154.169 0.802 50 0 in-vitro ACAARN COc1cc(SN)nc(OC)n1 39090315 168238833 /nfs/dbraw/zinc/23/88/33/168238833.db2.gz QHRXQSNQDBNJMN-UHFFFAOYSA-N 0 0 187.224 0.460 50 0 ACAARN COc1cc([C@H](O)CO)ccc1O 56459 168239099 /nfs/dbraw/zinc/23/90/99/168239099.db2.gz FBWPWWWZWKPJFL-MRVPVSSYSA-N 0 0 184.191 0.427 50 0 endogenous,in-man ACAARN COc1cc([C@H](O)[C@H](C)O)ccc1O 15112849 168239127 /nfs/dbraw/zinc/23/91/27/168239127.db2.gz PZKYCBMLUGVAGH-QUBYGPBYSA-N 0 0 198.218 0.815 50 0 biogenic,in-vitro ACAARN COc1cc(OC)nc(N)n1 132738 168239177 /nfs/dbraw/zinc/23/91/77/168239177.db2.gz LVFRCHIUUKWBLR-UHFFFAOYSA-N 0 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19092886 168241392 /nfs/dbraw/zinc/24/13/92/168241392.db2.gz KIZFSHBBEAAUOZ-UHFFFAOYSA-N 0 0 179.179 0.447 50 0 in-vitro ACAARN COc1cc2c(cc1OC)C(=O)NC2 39286334 168241699 /nfs/dbraw/zinc/24/16/99/168241699.db2.gz XEPUCMWDFXRDHK-UHFFFAOYSA-N 0 0 193.202 0.947 50 0 in-vitro ACAARN COc1ccc(-n2cn[nH]c2=O)cc1 39423464 168241910 /nfs/dbraw/zinc/24/19/10/168241910.db2.gz ZQSJFWVTTZOXQZ-UHFFFAOYSA-N 0 0 191.190 0.569 50 0 ACAARN COc1ccc(-n2cnnn2)c(N)c1 415590 168241993 /nfs/dbraw/zinc/24/19/93/168241993.db2.gz XIRTVSDJTGYPDJ-UHFFFAOYSA-N 0 0 191.194 0.253 50 0 in-vitro ACAARN COc1ccc(-[n+]2cc(=O)o[n-]2)cc1 389309 168242051 /nfs/dbraw/zinc/24/20/51/168242051.db2.gz MDXSZGJOBTZROY-UHFFFAOYSA-O 0 0 193.182 0.253 50 0 ACAARN COc1ccc(-n2cnnc2)cc1N 14987734 168242064 /nfs/dbraw/zinc/24/20/64/168242064.db2.gz QAMCXBKFKTVIQP-UHFFFAOYSA-N 0 0 190.206 0.858 50 0 in-vitro ACAARN COc1cc[nH]n1 80020338 168242070 /nfs/dbraw/zinc/24/20/70/168242070.db2.gz ZGSNZVRXASCXRP-UHFFFAOYSA-N 0 0 98.105 0.418 50 0 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0 in-vitro ACAARN COc1cc2nc[nH]c(=O)c2cc1O 21298339 168242843 /nfs/dbraw/zinc/24/28/43/168242843.db2.gz OKZIRNNFVQCDSA-UHFFFAOYSA-N 0 0 192.174 0.637 50 0 in-vitro ACAARN COc1ccc(-n2ccnc2)nn1 1427339 168242894 /nfs/dbraw/zinc/24/28/94/168242894.db2.gz ILCKQUARXWBUFX-UHFFFAOYSA-N 0 0 176.179 0.671 50 0 ACAARN COc1ccc(-n2cnnn2)cc1 55392 168242903 /nfs/dbraw/zinc/24/29/03/168242903.db2.gz AIOWTKRICIGKFJ-UHFFFAOYSA-N 0 0 176.179 0.671 50 0 ACAARN COc1cc2c[nH]nc2cn1 15021188 168243308 /nfs/dbraw/zinc/24/33/08/168243308.db2.gz YLHHBXAFEMTGOY-UHFFFAOYSA-N 0 0 149.153 0.967 50 0 in-vitro ACAARN COc1ccc(C(=O)N(C)OC)cn1 40047657 168243691 /nfs/dbraw/zinc/24/36/91/168243691.db2.gz FXRFUGVOCUTLRY-UHFFFAOYSA-N 0 0 196.206 0.724 50 0 in-vitro ACAARN COc1ccc(=O)[nH]c1 39116635 168243750 /nfs/dbraw/zinc/24/37/50/168243750.db2.gz OLQMORKJFAJCAT-UHFFFAOYSA-N 0 0 125.127 0.384 50 0 ACAARN COc1ccc(C(=O)N(C)C)cn1 48333299 168244270 /nfs/dbraw/zinc/24/42/70/168244270.db2.gz MXMMKBFHRBGOLU-UHFFFAOYSA-N 0 0 180.207 0.792 50 0 ACAARN COc1ccc(=O)[nH]c1OC 77011244 168244453 /nfs/dbraw/zinc/24/44/53/168244453.db2.gz CTNOHOBCYBMASQ-UHFFFAOYSA-N 0 0 155.153 0.392 50 0 in-vitro ACAARN COc1ccc(=O)[nH]c1C 95760958 168244457 /nfs/dbraw/zinc/24/44/57/168244457.db2.gz QACVVJNJAFZAFQ-UHFFFAOYSA-N 0 0 139.154 0.692 50 0 in-vitro ACAARN COc1ccc(C(=O)C(O)O)cc1 1555769 168244462 /nfs/dbraw/zinc/24/44/62/168244462.db2.gz NLUFPYPVEHQAQN-UHFFFAOYSA-N 0 0 182.175 0.189 50 0 in-vitro ACAARN COc1ccc(C(=O)CO)c(OC)c1 39947497 168244525 /nfs/dbraw/zinc/24/45/25/168244525.db2.gz QPRUDOBPHMUVDI-UHFFFAOYSA-N 0 0 196.202 0.879 50 0 ACAARN COc1ccc(C(=O)NCCO)cc1 3165535 168244566 /nfs/dbraw/zinc/24/45/66/168244566.db2.gz DGDMHHBTEPQLHQ-UHFFFAOYSA-N 0 0 195.218 0.417 50 0 in-vitro ACAARN COc1ccc(C(=O)N(C)C)cc1N 20155882 168244599 /nfs/dbraw/zinc/24/45/99/168244599.db2.gz SJKKMKJDUYNDNW-UHFFFAOYSA-N 0 0 194.234 0.979 50 0 in-vitro ACAARN COc1ccc(C(=N)NO)nc1 38532507 168244778 /nfs/dbraw/zinc/24/47/78/168244778.db2.gz 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20370429 168295417 /nfs/dbraw/zinc/29/54/17/168295417.db2.gz XVIIWSOOMCGMOG-UHFFFAOYSA-N 0 0 172.209 0.067 50 0 ACAARN CS(=O)(=O)n1cccc1 14218689 168295420 /nfs/dbraw/zinc/29/54/20/168295420.db2.gz ZNRLSDRSVBEBMA-UHFFFAOYSA-N 0 0 145.183 0.296 50 0 in-vitro ACAARN CS(=O)(=O)c1ccc(F)c(N)c1 153902 168295450 /nfs/dbraw/zinc/29/54/50/168295450.db2.gz NUBPBOIRQMDMNG-UHFFFAOYSA-N 0 0 189.211 0.811 50 0 in-vitro ACAARN CS(=O)(=O)[C@H]1CCCC1=O 47844991 168295463 /nfs/dbraw/zinc/29/54/63/168295463.db2.gz LMJFZVZRSUHVGT-LURJTMIESA-N 0 0 162.210 0.153 50 0 in-vitro ACAARN CS(=O)(=O)c1ccc(CO)cc1 2580675 168295531 /nfs/dbraw/zinc/29/55/31/168295531.db2.gz LUECCFBGAJOLOX-UHFFFAOYSA-N 0 0 186.232 0.582 50 0 in-vitro ACAARN CS(=O)(=O)c1ccc(Cl)nn1 1620973 168295544 /nfs/dbraw/zinc/29/55/44/168295544.db2.gz BUHGCLPAHGFCLE-UHFFFAOYSA-N 0 0 192.627 0.534 50 0 in-vitro ACAARN CS(=O)(=O)c1nccc(Cl)n1 15444638 168295562 /nfs/dbraw/zinc/29/55/62/168295562.db2.gz BWVZLXTZQHILRC-UHFFFAOYSA-N 0 0 192.627 0.534 50 0 in-vitro ACAARN CS(=O)(=O)c1coc(C=O)c1 82399508 168295593 /nfs/dbraw/zinc/29/55/93/168295593.db2.gz IWEXIHNQZGBYNN-UHFFFAOYSA-N 0 0 174.177 0.496 50 0 ACAARN CS(=O)(=O)c1ccc(N)c(N)c1 405758 168295656 /nfs/dbraw/zinc/29/56/56/168295656.db2.gz XWUNCRCMUXPZDR-UHFFFAOYSA-N 0 0 186.236 0.255 50 0 in-vitro ACAARN CS(=O)(=O)c1ccc(NN)cc1 153758 168295680 /nfs/dbraw/zinc/29/56/80/168295680.db2.gz ZHYAENSFCNMJQQ-UHFFFAOYSA-N 0 0 186.236 0.376 50 0 in-vitro ACAARN CS(=O)(=O)[C@H]1CCCCC1=O 47843856 168295705 /nfs/dbraw/zinc/29/57/05/168295705.db2.gz KILKRQFHFYYRNM-ZETCQYMHSA-N 0 0 176.237 0.543 50 0 in-vitro ACAARN CS(=O)(=O)c1ccsc1N 100635908 168295735 /nfs/dbraw/zinc/29/57/35/168295735.db2.gz FOCQZIFKSJDMDX-UHFFFAOYSA-N 0 0 177.250 0.734 50 0 in-vitro ACAARN CS(=O)(=O)c1ccc(O)cc1 153757 168295768 /nfs/dbraw/zinc/29/57/68/168295768.db2.gz KECCFSZFXLAGJS-UHFFFAOYSA-N 0 0 172.205 0.796 50 0 ACAARN CS(=O)(=O)c1cccc(F)c1N 37418979 168295805 /nfs/dbraw/zinc/29/58/05/168295805.db2.gz 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/nfs/dbraw/zinc/30/08/71/168300871.db2.gz PZXBGPBKYUSLBG-UHFFFAOYSA-N 0 0 185.252 0.801 50 0 ACAARN CSCCOC(C)=O 2165902 168300889 /nfs/dbraw/zinc/30/08/89/168300889.db2.gz CQIKBSVHIBIPGY-UHFFFAOYSA-N 0 0 134.200 0.913 50 0 ACAARN CSCCON 88189841 168300986 /nfs/dbraw/zinc/30/09/86/168300986.db2.gz WAQMADQIOCFJRY-UHFFFAOYSA-N 0 0 107.178 0.240 50 0 in-vitro ACAARN CSCC[C@@](C)([NH3+])C(=O)[O-] 2169455 168301761 /nfs/dbraw/zinc/30/17/61/168301761.db2.gz ZYVMPHJZWXIFDQ-ZCFIWIBFSA-N 0 0 163.242 0.542 50 0 ACAARN CSCC[C@](C)([NH3+])C(=O)[O-] 2169456 168301771 /nfs/dbraw/zinc/30/17/71/168301771.db2.gz ZYVMPHJZWXIFDQ-LURJTMIESA-N 0 0 163.242 0.542 50 0 in-vitro,metabolite ACAARN CSCC[C@H]([NH3+])C(=O)[O-] 1532529 168301865 /nfs/dbraw/zinc/30/18/65/168301865.db2.gz FFEARJCKVFRZRR-BYPYZUCNSA-N 0 0 149.215 0.151 50 0 endogenous,fda ACAARN CSC[C@@H](C)O 2043068 168302256 /nfs/dbraw/zinc/30/22/56/168302256.db2.gz VHMYGROEIUZTQW-SCSAIBSYSA-N 0 0 106.190 0.730 50 0 ACAARN CSCC[C@@H]([NH3+])CC(=O)[O-] 2504852 168302473 /nfs/dbraw/zinc/30/24/73/168302473.db2.gz QWVNCDVONVDGDV-RXMQYKEDSA-N 0 0 163.242 0.542 50 0 ACAARN CSCCc1n[nH]c(=S)n1N 32919375 168303199 /nfs/dbraw/zinc/30/31/99/168303199.db2.gz ABMIWFDEGNSCSA-UHFFFAOYSA-N 0 0 190.297 0.560 50 0 ACAARN CSC[C@@H](C)CO 38843651 168303303 /nfs/dbraw/zinc/30/33/03/168303303.db2.gz NYVHEVOGMWMRLJ-YFKPBYRVSA-N 0 0 120.217 0.978 50 0 ACAARN CSCOC(C)=O 2545384 168303445 /nfs/dbraw/zinc/30/34/45/168303445.db2.gz LCUMNXCSNFGGGH-UHFFFAOYSA-N 0 0 120.173 0.870 50 0 in-vitro ACAARN CSCSC[C@H]([NH3+])C(=O)[O-] 6425213 168303625 /nfs/dbraw/zinc/30/36/25/168303625.db2.gz VHYPETWOECSQQP-BYPYZUCNSA-N 0 0 181.282 0.452 50 0 ACAARN CSCC[C@H]([NH3+])CC(=O)[O-] 2386818 168303630 /nfs/dbraw/zinc/30/36/30/168303630.db2.gz QWVNCDVONVDGDV-YFKPBYRVSA-N 0 0 163.242 0.542 50 0 in-vitro ACAARN CSCc1cc(=O)[nH]c(C)n1 8781697 168303898 /nfs/dbraw/zinc/30/38/98/168303898.db2.gz MABGMPOMECYVQC-UHFFFAOYSA-N 0 0 170.237 0.941 50 0 ACAARN CSC[S@](C)=O 4521681 168303923 /nfs/dbraw/zinc/30/39/23/168303923.db2.gz OTKFCIVOVKCFHR-ZCFIWIBFSA-N 0 0 124.230 0.685 50 0 in-vivo ACAARN CSC[C@H](C)O 1682807 168304509 /nfs/dbraw/zinc/30/45/09/168304509.db2.gz VHMYGROEIUZTQW-BYPYZUCNSA-N 0 0 106.190 0.730 50 0 ACAARN CSC[S@@](C)=O 1731100 168304554 /nfs/dbraw/zinc/30/45/54/168304554.db2.gz OTKFCIVOVKCFHR-LURJTMIESA-N 0 0 124.230 0.685 50 0 in-vivo ACAARN CSC[C@H](C)CO 38843653 168304926 /nfs/dbraw/zinc/30/49/26/168304926.db2.gz NYVHEVOGMWMRLJ-RXMQYKEDSA-N 0 0 120.217 0.978 50 0 ACAARN CSCc1nnc(N)s1 3716239 168305964 /nfs/dbraw/zinc/30/59/64/168305964.db2.gz RWPDTJMUZGJQAW-UHFFFAOYSA-N 0 0 161.255 0.983 50 0 in-vitro ACAARN CS[C@@H](C)[C@H]([NH3+])C(=O)[O-] 2516283 168306140 /nfs/dbraw/zinc/30/61/40/168306140.db2.gz PWDYHRMBGRYCAP-IMJSIDKUSA-N 0 0 149.215 0.150 50 0 ACAARN CS[C@@H](C)CO 39377167 168306431 /nfs/dbraw/zinc/30/64/31/168306431.db2.gz GXCIVMULHWHONI-BYPYZUCNSA-N 0 0 106.190 0.730 50 0 ACAARN CSCc1nnc(N)o1 26424192 168306433 /nfs/dbraw/zinc/30/64/33/168306433.db2.gz LEHNFAAADXFLCT-UHFFFAOYSA-N 0 0 145.187 0.515 50 0 in-vitro ACAARN CSCc1noc(CN)n1 19090821 168306498 /nfs/dbraw/zinc/30/64/98/168306498.db2.gz FEDGAUALEORIEY-UHFFFAOYSA-N 0 0 159.214 0.391 50 0 in-vitro ACAARN CS[C@@H](C)[C@@H]([NH3+])C(=O)[O-] 5273989 168306584 /nfs/dbraw/zinc/30/65/84/168306584.db2.gz PWDYHRMBGRYCAP-IUYQGCFVSA-N 0 0 149.215 0.150 50 0 in-vitro ACAARN CS[C@H](C)[C@@H]([NH3+])C(=O)[O-] 5273990 168307568 /nfs/dbraw/zinc/30/75/68/168307568.db2.gz PWDYHRMBGRYCAP-QWWZWVQMSA-N 0 0 149.215 0.150 50 0 in-vitro ACAARN CS[C@H](C)[C@H]([NH3+])C(=O)[O-] 5273988 168307767 /nfs/dbraw/zinc/30/77/67/168307767.db2.gz PWDYHRMBGRYCAP-DMTCNVIQSA-N 0 0 149.215 0.150 50 0 ACAARN CS[C@H](C)CO 39377170 168308107 /nfs/dbraw/zinc/30/81/07/168308107.db2.gz GXCIVMULHWHONI-SCSAIBSYSA-N 0 0 106.190 0.730 50 0 ACAARN CSc1c(SC)c(=O)c1=O 2154143 168308876 /nfs/dbraw/zinc/30/88/76/168308876.db2.gz VUQDDHLQBBTHIC-UHFFFAOYSA-N 0 0 174.246 0.726 50 0 ACAARN 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/nfs/dbraw/zinc/31/80/84/168318084.db2.gz BANHUZFQXGYFSM-UHFFFAOYSA-N 0 0 167.197 0.470 50 0 ACAARN CSc1nnc(SC)nn1 1857169 168318207 /nfs/dbraw/zinc/31/82/07/168318207.db2.gz ROUDTSAXQIBBFZ-UHFFFAOYSA-N 0 0 174.254 0.710 50 0 ACAARN CSc1nnc2n1CCCN2 156765 168318269 /nfs/dbraw/zinc/31/82/69/168318269.db2.gz FVEQZBXJROQHSV-UHFFFAOYSA-N 0 0 170.241 0.816 50 0 ACAARN CSc1nnc([C@H](C)N)o1 5346175 168318295 /nfs/dbraw/zinc/31/82/95/168318295.db2.gz FSIKREPGNVXLND-VKHMYHEASA-N 0 0 159.214 0.811 50 0 ACAARN CSc1nncc(C)n1 39238708 168318427 /nfs/dbraw/zinc/31/84/27/168318427.db2.gz XIMYORHJBOQKDO-UHFFFAOYSA-N 0 0 141.199 0.902 50 0 ACAARN CSc1noc(N)n1 16939852 168318475 /nfs/dbraw/zinc/31/84/75/168318475.db2.gz QMHFEVITMKZCAB-UHFFFAOYSA-N 0 0 131.160 0.374 50 0 in-vitro ACAARN CSc1nsc(N)n1 8652418 168318558 /nfs/dbraw/zinc/31/85/58/168318558.db2.gz HQKQSHMJHHADQB-UHFFFAOYSA-N 0 0 147.228 0.842 50 0 in-vitro ACAARN CSc1nnc(N)c(SC)n1 39317316 168318725 /nfs/dbraw/zinc/31/87/25/168318725.db2.gz 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C[C@@H](C(=O)[O-])[NH+]1CCCCC1 796515 168327153 /nfs/dbraw/zinc/32/71/53/168327153.db2.gz YTWYJCFQNOZVEC-ZETCQYMHSA-N 0 0 157.213 0.945 50 0 in-vitro ACAARN C[C@@H](C(=O)[O-])[C@@H]1CCC[NH2+]C1 71773428 168327594 /nfs/dbraw/zinc/32/75/94/168327594.db2.gz SYAXBEMNIXCDBQ-RNFRBKRXSA-N 0 0 157.213 0.707 50 0 ACAARN C[C@@H](C(=O)[O-])C1CC[NH2+]CC1 33487593 168328124 /nfs/dbraw/zinc/32/81/24/168328124.db2.gz ZSFHGXOMOOJAGZ-ZCFIWIBFSA-N 0 0 157.213 0.707 50 0 in-vitro ACAARN C[C@@H](C(=O)[O-])[NH+](C)C 4829414 168328137 /nfs/dbraw/zinc/32/81/37/168328137.db2.gz QCYOIFVBYZNUNW-BYPYZUCNSA-N 0 0 117.148 0.021 50 0 in-vivo ACAARN C[C@@H](C(N)=O)N1CCc2ccccc21 32668137 168328990 /nfs/dbraw/zinc/32/89/90/168328990.db2.gz SAPSTPUHNLBWAJ-QMMMGPOBSA-N 0 0 190.246 0.923 50 0 ACAARN C[C@@H](C(N)=O)n1cc(Cl)cn1 41368018 168329261 /nfs/dbraw/zinc/32/92/61/168329261.db2.gz QNZUGPYSCSYISP-BYPYZUCNSA-N 0 0 173.603 0.583 50 0 ACAARN C[C@@H](C(N)=O)n1nnc2ccccc21 5362309 168329642 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C[C@@H]1CC[C@H]2C(=O)NC(=O)[C@@H]2C1 100857320 168444749 /nfs/dbraw/zinc/44/47/49/168444749.db2.gz YUNIXGFUHWNUIZ-FSDSQADBSA-N 0 0 167.208 0.695 50 0 ACAARN C[C@@H]1CN(S(C)(=O)=O)C[C@@H](C)O1 29689 168454040 /nfs/dbraw/zinc/45/40/40/168454040.db2.gz YLQFPGWOKBQQJS-RNFRBKRXSA-N 0 0 193.268 0.055 50 0 ACAARN C[C@@H]1CNc2c(N)cnn2C1 216017069 168459294 /nfs/dbraw/zinc/45/92/94/168459294.db2.gz JEUGUALEEHGPMS-RXMQYKEDSA-N 0 0 152.201 0.527 50 0 ACAARN C[C@@H]1COCC[C@@H]1O 95091026 168459787 /nfs/dbraw/zinc/45/97/87/168459787.db2.gz KDUCYGOVYIGXND-RITPCOANSA-N 0 0 116.160 0.404 50 0 in-vitro ACAARN C[C@@H]1CS(=O)(=O)C[C@@H](C)C1=O 5369881 168463170 /nfs/dbraw/zinc/46/31/70/168463170.db2.gz HQCHZSRNWXDSRO-PHDIDXHHSA-N 0 0 176.237 0.256 50 0 ACAARN C[C@@H]1CO[C@@H](C)O1 6031296 168463222 /nfs/dbraw/zinc/46/32/22/168463222.db2.gz ROSFUFIOLRQOON-RFZPGFLSSA-N 0 0 102.133 0.768 50 0 endogenous,in-man ACAARN C[C@@H]1C[C@@H](C)C(=O)O1 4569886 168465424 /nfs/dbraw/zinc/46/54/24/168465424.db2.gz 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UZMNSBAJJXCYNA-RCOVLWMOSA-N 0 0 193.202 0.700 50 0 ACAARN C[C@@H]1SCC[C@H]1O 14724334 168491878 /nfs/dbraw/zinc/49/18/78/168491878.db2.gz HAUQWGSXLBQNPN-CRCLSJGQSA-N 0 0 118.201 0.873 50 0 endogenous,in-man ACAARN C[C@@]([NH3+])(C(=O)[O-])C1CCC1 82839365 168494073 /nfs/dbraw/zinc/49/40/73/168494073.db2.gz FEHQTLZMKJJASL-ZETCQYMHSA-N 0 0 143.186 0.589 50 0 ACAARN C[C@@]([NH3+])(Cc1cccc(O)c1)C(=O)[O-] 85987 168496273 /nfs/dbraw/zinc/49/62/73/168496273.db2.gz CAHPJJJZLQXPKS-SNVBAGLBSA-N 0 0 195.218 0.737 50 0 biogenic,in-vitro ACAARN C[C@@]1(C(=O)[O-])CCC[NH2+]C1 59270633 168497521 /nfs/dbraw/zinc/49/75/21/168497521.db2.gz DEMOKNSWMVAJPZ-SSDOTTSWSA-N 0 0 143.186 0.461 50 0 in-vitro ACAARN C[C@@](O)(CO)c1ccccc1 2044493 168497598 /nfs/dbraw/zinc/49/75/98/168497598.db2.gz LNCZPZFNQQFXPT-SECBINFHSA-N 0 0 152.193 0.886 50 0 in-vitro ACAARN C[C@@]1(C(=O)[O-])CCCC[NH2+]1 4202499 168497640 /nfs/dbraw/zinc/49/76/40/168497640.db2.gz GLNOAERYNWZGJY-ZETCQYMHSA-N 0 0 143.186 0.603 50 0 in-vitro ACAARN 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IOZFUGDROBQPNP-NKWVEPMBSA-N 0 0 130.187 0.672 50 0 ACAARN C[C@]1(O)CC[C@@H](O)CC1 238765339 168503267 /nfs/dbraw/zinc/50/32/67/168503267.db2.gz YXZQSMBYXJWRSP-KNVOCYPGSA-N 0 0 130.187 0.672 50 0 ACAARN C[C@@]1(O)CCOC1 33961342 168503763 /nfs/dbraw/zinc/50/37/63/168503763.db2.gz OLCMEOZFMPJHCK-RXMQYKEDSA-N 0 0 102.133 0.158 50 0 in-vitro ACAARN C[C@@]1(c2ccccc2)OC(N)=NC1=O 32250840 168504844 /nfs/dbraw/zinc/50/48/44/168504844.db2.gz ZZKKTBJVKPWZED-JTQLQIEISA-N 0 0 190.202 0.773 50 0 in-vitro ACAARN C[C@@]1(c2ccccc2)CC(=O)NC1=O 404263 168505056 /nfs/dbraw/zinc/50/50/56/168505056.db2.gz UDESUGJZUFALAM-NSHDSACASA-N 0 0 189.214 0.991 50 0 in-vitro ACAARN C[C@@]1(c2ccncc2)NC(=O)NC1=O 125889 168505127 /nfs/dbraw/zinc/50/51/27/168505127.db2.gz OWAMLUWBGKKQEW-VIFPVBQESA-N 0 0 191.190 0.136 50 0 in-vitro ACAARN C[C@@]1(c2ccsc2)NC(=O)NC1=O 4991211 168505170 /nfs/dbraw/zinc/50/51/70/168505170.db2.gz PUTWZZJHSOQALV-QMMMGPOBSA-N 0 0 196.231 0.803 50 0 in-vitro ACAARN C[C@@]1(c2cccnc2)CNC(=O)C1 85133593 168505282 /nfs/dbraw/zinc/50/52/82/168505282.db2.gz CUXMYWUQQWOOKD-JTQLQIEISA-N 0 0 176.219 0.859 50 0 in-vitro ACAARN C[C@@]12CC[C@]3(C)OCC(CO)(CO1)N23 49538687 168506662 /nfs/dbraw/zinc/50/66/62/168506662.db2.gz WOKUYHJTKOEMBG-IUCAKERBSA-N 0 0 199.250 0.306 50 0 in-vitro ACAARN C[C@H](C(=O)[O-])[C@@H]1CCC[NH2+]C1 71773427 168514448 /nfs/dbraw/zinc/51/44/48/168514448.db2.gz SYAXBEMNIXCDBQ-NKWVEPMBSA-N 0 0 157.213 0.707 50 0 ACAARN C[C@H](C(=O)[O-])C1([NH3+])CC1 82411177 168515197 /nfs/dbraw/zinc/51/51/97/168515197.db2.gz DIMQEDUDCFMHNP-SCSAIBSYSA-N 0 0 129.159 0.198 50 0 ACAARN C[C@H](C(=O)[O-])C1CC[NH2+]CC1 33487592 168515289 /nfs/dbraw/zinc/51/52/89/168515289.db2.gz ZSFHGXOMOOJAGZ-LURJTMIESA-N 0 0 157.213 0.707 50 0 in-vitro ACAARN C[C@H](C1CC1)N1C(=O)C=CC1=O 35733761 168519539 /nfs/dbraw/zinc/51/95/39/168519539.db2.gz QOYHKRNBTUYMMM-ZCFIWIBFSA-N 0 0 165.192 0.710 50 0 in-vitro ACAARN C[C@H](CC(=O)[O-])C(C)(C)[NH3+] 40544559 168520642 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C[C@H](F)CO 8698350 168541939 /nfs/dbraw/zinc/54/19/39/168541939.db2.gz WKXZJCKWUCBECD-VKHMYHEASA-N 0 0 78.086 0.337 50 0 in-vitro ACAARN C[C@H](N)C(=O)c1ccco1 235784 168543862 /nfs/dbraw/zinc/54/38/62/168543862.db2.gz RPHQQQUBGVAYGH-YFKPBYRVSA-N 0 0 139.154 0.810 50 0 ACAARN C[C@H]([NH3+])C(C)(C)CC(=O)[O-] 72208361 168543905 /nfs/dbraw/zinc/54/39/05/168543905.db2.gz QTULTPURMPCXPX-YFKPBYRVSA-N 0 0 145.202 0.835 50 0 ACAARN C[C@H]([NH3+])[C@@H](C)C(=O)[O-] 38433622 168552881 /nfs/dbraw/zinc/55/28/81/168552881.db2.gz RRWPLOJQTOADRZ-DMTCNVIQSA-N 0 0 117.148 0.054 50 0 ACAARN C[C@H]([NH3+])[C@H](C)C(=O)[O-] 75519381 168554193 /nfs/dbraw/zinc/55/41/93/168554193.db2.gz RRWPLOJQTOADRZ-IMJSIDKUSA-N 0 0 117.148 0.054 50 0 ACAARN C[C@H](NC(N)=S)C1CC1 35733628 168562793 /nfs/dbraw/zinc/56/27/93/168562793.db2.gz KURWPKAMJYNJSU-BYPYZUCNSA-N 0 0 144.243 0.618 50 0 ACAARN C[C@H](NC(N)=O)C1CC1 3168086 168563181 /nfs/dbraw/zinc/56/31/81/168563181.db2.gz ALVRDJSKGZLKAF-BYPYZUCNSA-N 0 0 128.175 0.453 50 0 ACAARN C[C@H](NN)C1CC1 19271458 168568811 /nfs/dbraw/zinc/56/88/11/168568811.db2.gz DLMOTEMIMFOLKK-BYPYZUCNSA-N 0 0 100.165 0.248 50 0 in-vitro ACAARN C[C@H](NN)c1cccnc1 19268438 168569064 /nfs/dbraw/zinc/56/90/64/168569064.db2.gz JJKJLQJCNDVKIC-LURJTMIESA-N 0 0 137.186 0.606 50 0 ACAARN C[C@H](O)C(=O)NCCc1ccncc1 216716308 168572863 /nfs/dbraw/zinc/57/28/63/168572863.db2.gz VTYCTSCSVUEICG-QMMMGPOBSA-N 0 0 194.234 0.121 50 0 in-vitro ACAARN C[C@H](O)C(=O)NCCc1ccccc1 1712701 168573291 /nfs/dbraw/zinc/57/32/91/168573291.db2.gz ICMSTTRLGCCACL-VIFPVBQESA-N 0 0 193.246 0.726 50 0 in-vitro ACAARN C[C@H](O)C(=O)OC(C)(C)C 391794 168574540 /nfs/dbraw/zinc/57/45/40/168574540.db2.gz IXXMVXXFAJGOQO-YFKPBYRVSA-N 0 0 146.186 0.709 50 0 in-vitro ACAARN C[C@H](O)C1CCOCC1 68890773 168574793 /nfs/dbraw/zinc/57/47/93/168574793.db2.gz HNSFAXPMNOFMQI-LURJTMIESA-N 0 0 130.187 0.794 50 0 in-vitro ACAARN C[C@H](O)CF 6020693 168575125 /nfs/dbraw/zinc/57/51/25/168575125.db2.gz WPUWNCWLDZMYSC-VKHMYHEASA-N 0 0 78.086 0.337 50 0 in-vitro ACAARN C[C@H](O)CC[C@H](C)O 388717 168576404 /nfs/dbraw/zinc/57/64/04/168576404.db2.gz OHMBHFSEKCCCBW-WDSKDSINSA-N 0 0 118.176 0.528 50 0 in-vitro ACAARN C[C@H](O)CNc1cnccn1 406080 168580990 /nfs/dbraw/zinc/58/09/90/168580990.db2.gz YZIKOHNWTJXHCB-LURJTMIESA-N 0 0 153.185 0.269 50 0 ACAARN C[C@H](O)CO[C@H](C)CO[C@H](C)CO 100112256 168581019 /nfs/dbraw/zinc/58/10/19/168581019.db2.gz LCZVSXRMYJUNFX-DJLDLDEBSA-N 0 0 192.255 0.170 50 0 ACAARN C[C@H](O)CNc1cc(Cl)ncn1 40422405 168581417 /nfs/dbraw/zinc/58/14/17/168581417.db2.gz HSFSBNKLPAZCPF-YFKPBYRVSA-N 0 0 187.630 0.923 50 0 in-vitro ACAARN C[C@H](O)CO[C@H](C)CO[C@@H](C)CO 13828064 168581437 /nfs/dbraw/zinc/58/14/37/168581437.db2.gz LCZVSXRMYJUNFX-XHNCKOQMSA-N 0 0 192.255 0.170 50 0 ACAARN C[C@H](O)CO[C@H]1CCOC1 74923652 168582123 /nfs/dbraw/zinc/58/21/23/168582123.db2.gz YXQHTMHKFJDEHB-BQBZGAKWSA-N 0 0 146.186 0.173 50 0 in-vitro ACAARN C[C@H](O)CC1N=NC(=S)N1C 5880920 168583288 /nfs/dbraw/zinc/58/32/88/168583288.db2.gz PWHTUWSGRQLQQZ-BYPYZUCNSA-N 0 0 173.241 0.027 50 0 ACAARN C[C@H](O)Cn1ccnc1 5115865 168583657 /nfs/dbraw/zinc/58/36/57/168583657.db2.gz WCDFMPVITAWTGR-LURJTMIESA-N 0 0 126.159 0.264 50 0 ACAARN C[C@H](O)[C@H](N)C(=O)OC(C)(C)C 57933695 168585578 /nfs/dbraw/zinc/58/55/78/168585578.db2.gz XASPGLPXANLVTJ-WDSKDSINSA-N 0 0 175.228 0.036 50 0 ACAARN C[C@H](O)c1ncon1 98095329 168585880 /nfs/dbraw/zinc/58/58/80/168585880.db2.gz LMRAUZBCXZQKAU-VKHMYHEASA-N 0 0 114.104 0.123 50 0 in-vitro ACAARN C[C@H](O)c1cnccn1 32134892 168586079 /nfs/dbraw/zinc/58/60/79/168586079.db2.gz LRQUNKQRPBWOQQ-YFKPBYRVSA-N 0 0 124.143 0.530 50 0 biogenic,in-vitro ACAARN C[C@H](O)c1nccn1C 70187278 168586149 /nfs/dbraw/zinc/58/61/49/168586149.db2.gz RZNHHGMCDDENDY-YFKPBYRVSA-N 0 0 126.159 0.473 50 0 in-vitro ACAARN C[C@H](O)c1cccc2c1C(=O)NC2 91368540 168586602 /nfs/dbraw/zinc/58/66/02/168586602.db2.gz PWNDKPYYNQMCRJ-LURJTMIESA-N 0 0 177.203 0.983 50 0 ACAARN 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/nfs/dbraw/zinc/58/94/42/168589442.db2.gz PUPRTGJZBLTWDQ-KMDCHFIWSA-N 0 0 190.246 0.917 50 0 ACAARN C[C@H](c1ccccn1)S(N)(=O)=O 50350117 168591080 /nfs/dbraw/zinc/59/10/80/168591080.db2.gz AEMIFUKXGXILIB-ZCFIWIBFSA-N 0 0 186.236 0.431 50 0 ACAARN C[C@H]1CC(=O)C[C@@H](C)S1(=O)=O 45027586 168594107 /nfs/dbraw/zinc/59/41/07/168594107.db2.gz CDMBIRSYFONEKJ-OLQVQODUSA-N 0 0 176.237 0.541 50 0 ACAARN C[C@H]1CC(=O)NC[C@@H](C)O1 5051988 168594215 /nfs/dbraw/zinc/59/42/15/168594215.db2.gz UJXSVHMLTCSBEC-NTSWFWBYSA-N 0 0 143.186 0.300 50 0 ACAARN C[C@H]1CC(=O)CCS1(=O)=O 1424679 168594591 /nfs/dbraw/zinc/59/45/91/168594591.db2.gz XNGXFTXOAUKHHQ-YFKPBYRVSA-N 0 0 162.210 0.153 50 0 ACAARN C[C@H]1CC(=O)N(C)C1 15021451 168594854 /nfs/dbraw/zinc/59/48/54/168594854.db2.gz AXSSJSFXWMOTEN-YFKPBYRVSA-N 0 0 113.160 0.485 50 0 in-vitro ACAARN C[C@H]1CC(=O)[C@H](C)O1 6037366 168595347 /nfs/dbraw/zinc/59/53/47/168595347.db2.gz PAZYIUKTJFPTKT-WHFBIAKZSA-N 0 0 114.144 0.753 50 0 in-vitro ACAARN C[C@H]1CC(C)(C)NC1=O 2043885 168595401 /nfs/dbraw/zinc/59/54/01/168595401.db2.gz JJXUKXQTFKDOSH-YFKPBYRVSA-N 0 0 127.187 0.921 50 0 in-vitro ACAARN C[C@H]1CC(=O)c2ncnn21 307328688 168595501 /nfs/dbraw/zinc/59/55/01/168595501.db2.gz WEQAMWJVGYKLNA-BYPYZUCNSA-N 0 0 137.142 0.426 50 0 ACAARN C[C@H]1CCC(=O)NC1=O 2011499 168596237 /nfs/dbraw/zinc/59/62/37/168596237.db2.gz DKCRDQKHMMPWPG-BYPYZUCNSA-N 0 0 127.143 0.059 50 0 ACAARN C[C@H]1CCC1=O 2039488 168597841 /nfs/dbraw/zinc/59/78/41/168597841.db2.gz YQENJRQBTHILBT-BYPYZUCNSA-N 0 0 84.118 0.985 50 0 ACAARN C[C@H]1CCC(=O)N1C 5020023 168597904 /nfs/dbraw/zinc/59/79/04/168597904.db2.gz FILVIKOEJGORQS-YFKPBYRVSA-N 0 0 113.160 0.627 50 0 ACAARN C[C@H]1CCCCNC1=O 32154799 168598378 /nfs/dbraw/zinc/59/83/78/168598378.db2.gz FGSUUFDRDVJCLT-LURJTMIESA-N 0 0 127.187 0.923 50 0 ACAARN C[C@H]1CCCC[C@@H]1NC(=S)NN 3259272 168601311 /nfs/dbraw/zinc/60/13/11/168601311.db2.gz FOHGZWSUKUQQKG-BQBZGAKWSA-N 0 0 187.312 0.903 50 0 in-vitro ACAARN C[C@H]1CCCC[C@]1([NH3+])C(=O)[O-] 1671083 168603498 /nfs/dbraw/zinc/60/34/98/168603498.db2.gz CGJBDGZSTFAYRN-POYBYMJQSA-N 0 0 157.213 0.979 50 0 biogenic,in-vitro ACAARN C[C@H]1CCC[C@H](C(=O)[O-])[NH2+]1 4015911 168611811 /nfs/dbraw/zinc/61/18/11/168611811.db2.gz IHLDCUQUFBWSJU-NTSWFWBYSA-N 0 0 143.186 0.602 50 0 biogenic,in-vitro ACAARN C[C@H]1CCC[C@]([NH3+])(C(=O)[O-])C1 19435990 168613386 /nfs/dbraw/zinc/61/33/86/168613386.db2.gz CTSBXWGZZLXIRA-POYBYMJQSA-N 0 0 157.213 0.979 50 0 biogenic,in-vitro ACAARN C[C@H]1CC[C@@H](CO)O1 405114 168620740 /nfs/dbraw/zinc/62/07/40/168620740.db2.gz PCZHHBOJPSQUNS-WDSKDSINSA-N 0 0 116.160 0.546 50 0 in-vitro ACAARN C[C@H]1CC[C@@H](O)[C@@H]1O 4577766 168622086 /nfs/dbraw/zinc/62/20/86/168622086.db2.gz KANFKJUPLALTDB-KVQBGUIXSA-N 0 0 116.160 0.138 50 0 biogenic,in-vitro ACAARN C[C@H]1CC[C@H](C)C(=O)N1 34370381 168623373 /nfs/dbraw/zinc/62/33/73/168623373.db2.gz VYWOCYQKOFMHKF-WDSKDSINSA-N 0 0 127.187 0.921 50 0 ACAARN 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VAJFEOKPKHIPEN-VKHMYHEASA-N 0 0 101.105 0.115 50 0 in-vitro ACAARN C[C@H]1COC[C@H]1O 2011331 168644742 /nfs/dbraw/zinc/64/47/42/168644742.db2.gz FYIORKUEZVVKEL-CRCLSJGQSA-N 0 0 102.133 0.014 50 0 in-vitro ACAARN C[C@H]1CO[C@@](N)(C(F)(F)F)O1 390822028 168645395 /nfs/dbraw/zinc/64/53/95/168645395.db2.gz MIAKOOVHEMCVJO-UCORVYFPSA-N 0 0 171.118 0.597 50 0 ACAARN C[C@H]1CO[C@@H](C)O1 6037906 168645559 /nfs/dbraw/zinc/64/55/59/168645559.db2.gz ROSFUFIOLRQOON-CRCLSJGQSA-N 0 0 102.133 0.768 50 0 endogenous,in-man ACAARN C[C@H]1CON=C1[N+](=O)[O-] 15784737 168645644 /nfs/dbraw/zinc/64/56/44/168645644.db2.gz HWGLFPAIPZCULH-VKHMYHEASA-N 0 0 130.103 0.243 50 0 ACAARN C[C@H]1C[C@@H](C)C(=O)O1 393408 168647136 /nfs/dbraw/zinc/64/71/36/168647136.db2.gz IYJMJJJBGWGVKX-UHNVWZDZSA-N 0 0 114.144 0.958 50 0 ACAARN C[C@H]1C[C@@H](C)C(=O)N1 34370384 168647309 /nfs/dbraw/zinc/64/73/09/168647309.db2.gz XKDPBYCPNJRCSM-UHNVWZDZSA-N 0 0 113.160 0.531 50 0 ACAARN C[C@H]1C[C@@H](C)NC1=O 34370387 168648661 /nfs/dbraw/zinc/64/86/61/168648661.db2.gz XKDPBYCPNJRCSM-CRCLSJGQSA-N 0 0 113.160 0.531 50 0 ACAARN C[C@H]1C[C@@H](C)[C@H](O)C[C@@H]1O 5276256 168649131 /nfs/dbraw/zinc/64/91/31/168649131.db2.gz WGXSWJYIAWIGBQ-KVFPUHGPSA-N 0 0 144.214 0.774 50 0 ACAARN C[C@H]1C[C@@H](C)CNC1=O 39120553 168649167 /nfs/dbraw/zinc/64/91/67/168649167.db2.gz JLBSALKQZIWAFD-RITPCOANSA-N 0 0 127.187 0.779 50 0 ACAARN C[C@H]1C[C@@H](NN)CCO1 59622652 168651452 /nfs/dbraw/zinc/65/14/52/168651452.db2.gz VHELWFQUSZKTRS-WDSKDSINSA-N 0 0 130.191 0.017 50 0 in-vitro ACAARN C[C@H]1C[C@H](O)C[C@@H](C)O1 144699513 168662071 /nfs/dbraw/zinc/66/20/71/168662071.db2.gz BHFMWPOZZNNSRV-KVSKUHBBSA-N 0 0 130.187 0.935 50 0 in-vitro ACAARN C[C@H]1C[C@H]1C(=O)NC(C)(C)CO 32719975 168662431 /nfs/dbraw/zinc/66/24/31/168662431.db2.gz SRWDWPNJIPANHD-NKWVEPMBSA-N 0 0 171.240 0.530 50 0 ACAARN C[C@H]1C[C@H]1C(N)=O 1730119 168662534 /nfs/dbraw/zinc/66/25/34/168662534.db2.gz FGJUPRFXIMWVNF-IUYQGCFVSA-N 0 0 99.133 0.128 50 0 ACAARN 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/nfs/dbraw/zinc/02/81/64/169028164.db2.gz DMBOZQIEVLAEOP-UHFFFAOYSA-N 0 0 154.560 0.778 50 0 in-vitro ACAARN Cn1/c(=N/N)sc2cc(O)ccc21 13162078 169028234 /nfs/dbraw/zinc/02/82/34/169028234.db2.gz OHHOZXUDUWERHN-NTMALXAHSA-N 0 0 195.247 0.720 50 0 ACAARN Clc1nnc2cccnn12 1385924 169028278 /nfs/dbraw/zinc/02/82/78/169028278.db2.gz GPWWYWGHZHRRCW-UHFFFAOYSA-N 0 0 154.560 0.778 50 0 ACAARN Clc1ncnn2ccnc12 40448463 169028342 /nfs/dbraw/zinc/02/83/42/169028342.db2.gz FNGVVEJUMKPTSK-UHFFFAOYSA-N 0 0 154.560 0.778 50 0 in-vitro ACAARN Clc1nccn2nnnc12 72266403 169028371 /nfs/dbraw/zinc/02/83/71/169028371.db2.gz OAPDEASJMBJHRA-UHFFFAOYSA-N 0 0 155.548 0.173 50 0 in-vitro ACAARN Clc1ncnc2n[nH]nc12 20358106 169028404 /nfs/dbraw/zinc/02/84/04/169028404.db2.gz SHHOCMVHDWGNCE-UHFFFAOYSA-N 0 0 155.548 0.401 50 0 ACAARN Clc1ncnn2cncc12 95093279 169028567 /nfs/dbraw/zinc/02/85/67/169028567.db2.gz YQKLYTZVBRYCJW-UHFFFAOYSA-N 0 0 154.560 0.778 50 0 ACAARN Clc1nnc(Cl)nn1 34121779 169028576 /nfs/dbraw/zinc/02/85/76/169028576.db2.gz HXXFMIAFWKZHDY-UHFFFAOYSA-N 0 0 150.956 0.573 50 0 ACAARN Cn1c(=O)[nH]c2cc(Cl)cnc21 6507019 169028637 /nfs/dbraw/zinc/02/86/37/169028637.db2.gz UBIAVKDDKVKPDS-UHFFFAOYSA-N 0 0 183.598 0.915 50 0 in-vitro ACAARN Cn1c(=O)n(C)c2ccccc21 73681 169028667 /nfs/dbraw/zinc/02/86/67/169028667.db2.gz NOJXCBIUEXCLMZ-UHFFFAOYSA-N 0 0 162.192 0.877 50 0 in-vitro ACAARN Cn1c(=O)[nH]c2ccccc2c1=O 15424684 169028671 /nfs/dbraw/zinc/02/86/71/169028671.db2.gz LFGZKCYBINPOTA-UHFFFAOYSA-N 0 0 176.175 0.227 50 0 in-vitro ACAARN Cn1c(=O)cc(NN)c2ccccc21 3850461 169028678 /nfs/dbraw/zinc/02/86/78/169028678.db2.gz ZYSGUISDGDUDLK-UHFFFAOYSA-N 0 0 189.218 0.824 50 0 in-vitro ACAARN Cn1c(=O)[nH]c2ccncc21 6397231 169028703 /nfs/dbraw/zinc/02/87/03/169028703.db2.gz FROUKMDPBLJDBK-UHFFFAOYSA-N 0 0 149.153 0.262 50 0 ACAARN Cn1c(=O)n(C)c2cc(N)c(N)cc21 40165612 169028719 /nfs/dbraw/zinc/02/87/19/169028719.db2.gz FKJSPUMLLOWMNP-UHFFFAOYSA-N 0 0 192.222 0.041 50 0 in-vitro ACAARN Cn1c(=O)c(=NN)[nH]c2ccccc21 34069329 169028743 /nfs/dbraw/zinc/02/87/43/169028743.db2.gz HDFPXYFPJKUDDD-UHFFFAOYSA-N 0 0 190.206 0.219 50 0 in-vitro ACAARN Cn1c(=O)n(C)c2cc(CO)ccc21 193977 169028779 /nfs/dbraw/zinc/02/87/79/169028779.db2.gz NGUYWDPXSLFAAE-UHFFFAOYSA-N 0 0 192.218 0.369 50 0 in-vitro ACAARN Cn1c(=O)[nH]c2c(Cl)nccc21 13638756 169028806 /nfs/dbraw/zinc/02/88/06/169028806.db2.gz DFVLZIVAHCEZHP-UHFFFAOYSA-N 0 0 183.598 0.915 50 0 ACAARN Cn1c(=O)[nH]c2ncccc21 13638765 169028853 /nfs/dbraw/zinc/02/88/53/169028853.db2.gz JWBRNYGXJYMMSI-UHFFFAOYSA-N 0 0 149.153 0.262 50 0 ACAARN Cn1c(=O)[nH]c2ccsc21 82046516 169028861 /nfs/dbraw/zinc/02/88/61/169028861.db2.gz CZLSEXFVHQKUKI-UHFFFAOYSA-N 0 0 154.194 0.928 50 0 ACAARN Cn1c(-c2ccccc2)n[nH]c1=O 26668471 169028864 /nfs/dbraw/zinc/02/88/64/169028864.db2.gz OKFGHQWHWBSJHA-UHFFFAOYSA-N 0 0 175.191 0.775 50 0 ACAARN Cn1c(=O)[nH]c2sccc2c1=O 34463418 169028887 /nfs/dbraw/zinc/02/88/87/169028887.db2.gz OTNVPPORAQUGQB-UHFFFAOYSA-N 0 0 182.204 0.288 50 0 ACAARN Cn1c(=O)n(C)c2ncc(Cl)cc21 245353 169029010 /nfs/dbraw/zinc/02/90/10/169029010.db2.gz TYEATTAFFFVPHE-UHFFFAOYSA-N 0 0 197.625 0.925 50 0 ACAARN Cn1c(=O)[nH]c2ncnc(Cl)c21 98179740 169029021 /nfs/dbraw/zinc/02/90/21/169029021.db2.gz LBJNNYQNAUVPGR-UHFFFAOYSA-N 0 0 184.586 0.310 50 0 in-vitro ACAARN Cn1c(=N)n(N)c2ccccc21 4981847 169029081 /nfs/dbraw/zinc/02/90/81/169029081.db2.gz IHEOZZHQQVSCML-UHFFFAOYSA-N 0 0 162.196 0.173 50 0 ACAARN Cn1c(=O)oc(=O)c2cc(F)ccc21 39271386 169029161 /nfs/dbraw/zinc/02/91/61/169029161.db2.gz VJXAOHOECMTGFF-UHFFFAOYSA-N 0 0 195.149 0.631 50 0 ACAARN Cn1c(=O)c2ccccc2n(C)c1=O 409910 169029165 /nfs/dbraw/zinc/02/91/65/169029165.db2.gz DHSVUPZSHZKQDA-UHFFFAOYSA-N 0 0 190.202 0.237 50 0 ACAARN Cn1c(=O)[nH]c2c(Cl)ncnc21 82392939 169029176 /nfs/dbraw/zinc/02/91/76/169029176.db2.gz KJZYRUQLZCSBSC-UHFFFAOYSA-N 0 0 184.586 0.310 50 0 in-vitro ACAARN Cn1c(=O)n(C)c2ncccc21 392392 169029180 /nfs/dbraw/zinc/02/91/80/169029180.db2.gz PRTMVBNVWJXLBN-UHFFFAOYSA-N 0 0 163.180 0.272 50 0 ACAARN Cn1c(=O)n(C)c2cc(O)ccc21 62519910 169029208 /nfs/dbraw/zinc/02/92/08/169029208.db2.gz CVSBMTLJYVHJID-UHFFFAOYSA-N 0 0 178.191 0.583 50 0 in-vitro ACAARN Cn1c(=O)c(=O)n(C)c2ccccc21 15173 169029249 /nfs/dbraw/zinc/02/92/49/169029249.db2.gz MXWJILNOXSNALO-UHFFFAOYSA-N 0 0 190.202 0.237 50 0 ACAARN Cn1c(=O)oc(=O)c2ccccc21 96613 169029282 /nfs/dbraw/zinc/02/92/82/169029282.db2.gz KJMRWDHBVCNLTQ-UHFFFAOYSA-N 0 0 177.159 0.492 50 0 in-vitro ACAARN Cn1c(=O)oc2cc(CO)ccc21 69803633 169029342 /nfs/dbraw/zinc/02/93/42/169029342.db2.gz NTKDDPUSWDZXKZ-UHFFFAOYSA-N 0 0 179.175 0.624 50 0 in-vitro ACAARN Cn1c(=O)cc(C(C)(C)C)[nH]c1=O 343461 169029382 /nfs/dbraw/zinc/02/93/82/169029382.db2.gz FDXJHSPILITXIF-UHFFFAOYSA-N 0 0 182.223 0.371 50 0 ACAARN Cn1c(=O)[nH]c2ccccc21 1447034 169029391 /nfs/dbraw/zinc/02/93/91/169029391.db2.gz PYEHNKXDXBNHQQ-UHFFFAOYSA-N 0 0 148.165 0.867 50 0 in-vitro ACAARN Cn1c(=O)[nH]c(=O)c2ccccc21 175955 169029423 /nfs/dbraw/zinc/02/94/23/169029423.db2.gz RWFOOMQYIRITHL-UHFFFAOYSA-N 0 0 176.175 0.227 50 0 in-vitro ACAARN Cn1c(=O)oc2cc(C=O)ccc21 33824869 169029487 /nfs/dbraw/zinc/02/94/87/169029487.db2.gz VNHQFRPZBXFNTO-UHFFFAOYSA-N 0 0 177.159 0.944 50 0 in-vitro ACAARN Cn1c(=O)[nH]c2ccsc2c1=O 34463423 169029518 /nfs/dbraw/zinc/02/95/18/169029518.db2.gz LKBXFZMPEOSZQK-UHFFFAOYSA-N 0 0 182.204 0.288 50 0 ACAARN Cn1c(=O)oc2cc(N)ccc21 4418082 169029527 /nfs/dbraw/zinc/02/95/27/169029527.db2.gz FPNLXQSOWBNXCN-UHFFFAOYSA-N 0 0 164.164 0.714 50 0 in-vitro ACAARN Cn1c(=O)[nH]c2cnc(Cl)nc21 82392940 169029617 /nfs/dbraw/zinc/02/96/17/169029617.db2.gz ZZUVVSFIAPUPAF-UHFFFAOYSA-N 0 0 184.586 0.310 50 0 in-vitro ACAARN Cn1c(=O)c(Cl)nc2cccnc21 34067166 169029652 /nfs/dbraw/zinc/02/96/52/169029652.db2.gz MWCFAYSPSOMQEX-UHFFFAOYSA-N 0 0 195.609 0.982 50 0 ACAARN Cn1c(=O)[nH]c2cnccc21 39204263 169029686 /nfs/dbraw/zinc/02/96/86/169029686.db2.gz YMJWXQIUTGOQMQ-UHFFFAOYSA-N 0 0 149.153 0.262 50 0 in-vitro ACAARN Cn1c(=O)[nH]c2ccc(Cl)nc21 40434635 169029743 /nfs/dbraw/zinc/02/97/43/169029743.db2.gz UZWLAZJZNOJQAJ-UHFFFAOYSA-N 0 0 183.598 0.915 50 0 in-vitro ACAARN Cn1c(=O)c(=O)[nH]c2ccccc21 15767671 169029759 /nfs/dbraw/zinc/02/97/59/169029759.db2.gz ZJDLDFIDSAFPFG-UHFFFAOYSA-N 0 0 176.175 0.227 50 0 in-vitro ACAARN Cn1c(=O)n(C)c2cc(N)ccc21 272516 169029764 /nfs/dbraw/zinc/02/97/64/169029764.db2.gz JHKRQZQRGCCWOO-UHFFFAOYSA-N 0 0 177.207 0.459 50 0 in-vitro ACAARN Cn1c(=O)cnc2ccccc21 335284 169029780 /nfs/dbraw/zinc/02/97/80/169029780.db2.gz CHPVQLYVDDOWNT-UHFFFAOYSA-N 0 0 160.176 0.934 50 0 ACAARN Cn1c(=O)oc2cc(N)c(F)cc21 71481997 169029791 /nfs/dbraw/zinc/02/97/91/169029791.db2.gz BJNQXRSVCNWOFN-UHFFFAOYSA-N 0 0 182.154 0.853 50 0 ACAARN Cn1c(=O)[nH]c2ccc(N)cc21 95922652 169029808 /nfs/dbraw/zinc/02/98/08/169029808.db2.gz XVUHURUPLDWHPL-UHFFFAOYSA-N 0 0 163.180 0.449 50 0 in-vitro ACAARN Cn1c(=O)[nH]c2nc(Cl)ccc21 60058278 169029809 /nfs/dbraw/zinc/02/98/09/169029809.db2.gz CRMDODRROWFDQK-UHFFFAOYSA-N 0 0 183.598 0.915 50 0 in-vitro ACAARN Cn1c(=N)n(CCO)c2ccccc21 19757600 169029873 /nfs/dbraw/zinc/02/98/73/169029873.db2.gz FEUARHYOXQCMGQ-UHFFFAOYSA-N 0 0 191.234 0.452 50 0 ACAARN Cn1c(=O)oc(=O)c2ccc(F)cc21 38523689 169029938 /nfs/dbraw/zinc/02/99/38/169029938.db2.gz UXNYABUCCNUIIF-UHFFFAOYSA-N 0 0 195.149 0.631 50 0 in-vitro ACAARN Cn1c(=O)oc2ccc(N)cc21 11632541 169030023 /nfs/dbraw/zinc/03/00/23/169030023.db2.gz JQPPHIWSRUYRAL-UHFFFAOYSA-N 0 0 164.164 0.714 50 0 in-vitro ACAARN Cn1c(=O)c(N)c(O)c2ccccc21 100294921 169030050 /nfs/dbraw/zinc/03/00/50/169030050.db2.gz YSMMFPKGQYGDPI-UHFFFAOYSA-N 0 0 190.202 0.826 50 0 ACAARN Cn1c(=O)oc2c(N)cccc21 11632528 169030059 /nfs/dbraw/zinc/03/00/59/169030059.db2.gz SHMJLEVDCHNJNS-UHFFFAOYSA-N 0 0 164.164 0.714 50 0 in-vitro ACAARN Cn1c(=O)[nH]c2cc(N)ccc21 34574312 169030085 /nfs/dbraw/zinc/03/00/85/169030085.db2.gz MHEBKJBEJUTXJQ-UHFFFAOYSA-N 0 0 163.180 0.449 50 0 in-vitro ACAARN Cn1c(=O)[nH]c2cccnc21 494730 169030167 /nfs/dbraw/zinc/03/01/67/169030167.db2.gz UNTZTFGDFVDERP-UHFFFAOYSA-N 0 0 149.153 0.262 50 0 ACAARN Cn1c(=O)n(C)c2cc(O)c(N)cc21 141317935 169030222 /nfs/dbraw/zinc/03/02/22/169030222.db2.gz HBKUKWLYPNVQHB-UHFFFAOYSA-N 0 0 193.206 0.165 50 0 in-vitro ACAARN Cn1c(=O)n(C)c2c(Cl)nccc21 494533 169030265 /nfs/dbraw/zinc/03/02/65/169030265.db2.gz WOFSPFGRTIWOOC-UHFFFAOYSA-N 0 0 197.625 0.925 50 0 ACAARN Cn1c(=O)n(C)c2cc(C=O)ccc21 369020 169030270 /nfs/dbraw/zinc/03/02/70/169030270.db2.gz PFRNWHRHGONGPG-UHFFFAOYSA-N 0 0 190.202 0.690 50 0 in-vitro ACAARN Cn1c(=O)oc2ccc(C=O)cc21 49805359 169030284 /nfs/dbraw/zinc/03/02/84/169030284.db2.gz REYHUPOYMVCTTA-UHFFFAOYSA-N 0 0 177.159 0.944 50 0 ACAARN Cn1c(=O)oc2cccc(N)c21 74405386 169030469 /nfs/dbraw/zinc/03/04/69/169030469.db2.gz QLFYBORVPBFYNT-UHFFFAOYSA-N 0 0 164.164 0.714 50 0 ACAARN Cn1c(=O)oc2ccccc2c1=O 1690656 169030529 /nfs/dbraw/zinc/03/05/29/169030529.db2.gz FBZWKVSQOBDAQR-UHFFFAOYSA-N 0 0 177.159 0.492 50 0 ACAARN Cn1c(Br)cnc1CO 12336683 169030571 /nfs/dbraw/zinc/03/05/71/169030571.db2.gz KXNDYMLJDLCBMV-UHFFFAOYSA-N 0 0 191.028 0.675 50 0 ACAARN Cn1c(C(F)(F)F)ccc(N)c1=O 32628951 169030612 /nfs/dbraw/zinc/03/06/12/169030612.db2.gz QTYLMXXFEQJOJQ-UHFFFAOYSA-N 0 0 192.140 0.986 50 0 ACAARN Cn1c(C=O)nnc1-c1ccncc1 75844245 169030632 /nfs/dbraw/zinc/03/06/32/169030632.db2.gz LGABWTVCXASZGZ-UHFFFAOYSA-N 0 0 188.190 0.690 50 0 ACAARN Cn1c(=S)[nH]c2c(ncn2C)c1=O 5626188 169030695 /nfs/dbraw/zinc/03/06/95/169030695.db2.gz UOJNIANRORLHJT-UHFFFAOYSA-N 0 0 196.235 0.330 50 0 biogenic ACAARN Cn1c(C=O)cnc1Br 75578936 169030896 /nfs/dbraw/zinc/03/08/96/169030896.db2.gz LKCRFFLSIUUVIB-UHFFFAOYSA-N 0 0 189.012 0.995 50 0 in-vitro ACAARN Cn1c(=O)on(-c2ccccc2)c1=O 4141319 169031070 /nfs/dbraw/zinc/03/10/70/169031070.db2.gz GUOSTCNOENHJRQ-UHFFFAOYSA-N 0 0 192.174 0.129 50 0 ACAARN Cn1c(=S)[nH]c(=O)c2nc[nH]c21 2012043 169031125 /nfs/dbraw/zinc/03/11/25/169031125.db2.gz ULLBFNHCWKVCBA-UHFFFAOYSA-N 0 0 182.208 0.319 50 0 ACAARN Cn1c(C(C)(C)O)n[nH]c1=S 16957741 169031490 /nfs/dbraw/zinc/03/14/90/169031490.db2.gz YVCCVRVCSKDXHK-UHFFFAOYSA-N 0 0 173.241 0.705 50 0 ACAARN Cn1c(C=O)cccc1=O 75525443 169031579 /nfs/dbraw/zinc/03/15/79/169031579.db2.gz RLNCRKXZJJZUOU-UHFFFAOYSA-N 0 0 137.138 0.198 50 0 in-vitro ACAARN Cn1c(C=O)cnc1Cl 95756657 169031809 /nfs/dbraw/zinc/03/18/09/169031809.db2.gz HCGHEXVFRVANBC-UHFFFAOYSA-N 0 0 144.561 0.886 50 0 ACAARN Cn1c(Br)cnc1C=O 12336688 169031850 /nfs/dbraw/zinc/03/18/50/169031850.db2.gz ZFUTWKQTEYLBKA-UHFFFAOYSA-N 0 0 189.012 0.995 50 0 in-vitro ACAARN Cn1c(N)nc(Cl)cc1=O 95347912 169032210 /nfs/dbraw/zinc/03/22/10/169032210.db2.gz QMMJHXCWJBYQNP-UHFFFAOYSA-N 0 0 159.576 0.016 50 0 in-vitro ACAARN Cn1c(Cl)cnc1CC(N)=S 38342433 169032235 /nfs/dbraw/zinc/03/22/35/169032235.db2.gz IYUSTRWYBNIMOS-UHFFFAOYSA-N 0 0 189.671 0.902 50 0 in-vitro ACAARN Cn1c(N)c(C(N)=O)sc1=S 2300841 169032246 /nfs/dbraw/zinc/03/22/46/169032246.db2.gz NLCCXEMQUWNRIT-UHFFFAOYSA-N 0 0 189.265 0.497 50 0 ACAARN Cn1c(CO)nnc1C(F)(F)F 96515881 169032265 /nfs/dbraw/zinc/03/22/65/169032265.db2.gz NLLQZIXVDLYGBR-UHFFFAOYSA-N 0 0 181.117 0.326 50 0 ACAARN Cn1c(N)[nH+]c2cc(C(=O)[O-])ccc21 75843686 169032422 /nfs/dbraw/zinc/03/24/22/169032422.db2.gz GEOAVGNNHULOSU-UHFFFAOYSA-N 0 0 191.190 0.854 50 0 ACAARN Cn1c(Cl)cnc1C=O 34224752 169032460 /nfs/dbraw/zinc/03/24/60/169032460.db2.gz OKOJCRYVLBYFQN-UHFFFAOYSA-N 0 0 144.561 0.886 50 0 in-vitro ACAARN Cn1c(CO)nc2ncccc21 140403393 169032499 /nfs/dbraw/zinc/03/24/99/169032499.db2.gz YEDUHNTUAOOSHK-UHFFFAOYSA-N 0 0 163.180 0.461 50 0 ACAARN Cn1c(CO)nnc1-c1ccccc1 75844693 169032679 /nfs/dbraw/zinc/03/26/79/169032679.db2.gz VRKWWEQIJSSGKX-UHFFFAOYSA-N 0 0 189.218 0.974 50 0 in-vitro ACAARN Cn1c(CO)cnc1Br 64033485 169032815 /nfs/dbraw/zinc/03/28/15/169032815.db2.gz PZILGIABAGMOHI-UHFFFAOYSA-N 0 0 191.028 0.675 50 0 ACAARN Cn1c(CO)c[nH]c1=S 153323 169032993 /nfs/dbraw/zinc/03/29/93/169032993.db2.gz GXYFRGKYSBWAEO-UHFFFAOYSA-N 0 0 144.199 0.575 50 0 in-vitro ACAARN Cn1c(CO)nc2cc(N)ccc21 432229 169033019 /nfs/dbraw/zinc/03/30/19/169033019.db2.gz ZPELHGDYBGCOKX-UHFFFAOYSA-N 0 0 177.207 0.648 50 0 ACAARN Cn1c(CO)nnc1C1CCC1 95347798 169033160 /nfs/dbraw/zinc/03/31/60/169033160.db2.gz QCNUFJQHEPOZQT-UHFFFAOYSA-N 0 0 167.212 0.575 50 0 in-vitro ACAARN Cn1c(N)nc(Cl)c1C=O 57218427 169033215 /nfs/dbraw/zinc/03/32/15/169033215.db2.gz XGIXFEXYUXMYAL-UHFFFAOYSA-N 0 0 159.576 0.468 50 0 ACAARN Cn1c(N)cc(=O)[nH]c1=S 330417 169033277 /nfs/dbraw/zinc/03/32/77/169033277.db2.gz CIMIOUTTYHCOJU-UHFFFAOYSA-N 0 0 157.198 0.025 50 0 ACAARN Cn1c(Cl)nc2ncn(C)c2c1=O 2571648 169033419 /nfs/dbraw/zinc/03/34/19/169033419.db2.gz BLSBCAJHDNITIC-UHFFFAOYSA-N 0 0 198.613 0.320 50 0 biogenic ACAARN Cn1c(N)nc(C(F)(F)F)cc1=O 1396771 169033543 /nfs/dbraw/zinc/03/35/43/169033543.db2.gz HILJAKYDYCKBTC-UHFFFAOYSA-N 0 0 193.128 0.381 50 0 ACAARN Cn1c(CCO)n[nH]c1=S 95883497 169033769 /nfs/dbraw/zinc/03/37/69/169033769.db2.gz CPGYYARFNDZAOA-UHFFFAOYSA-N 0 0 159.214 0.012 50 0 in-vitro ACAARN Cn1c(Cl)cnc1CO 34332907 169034013 /nfs/dbraw/zinc/03/40/13/169034013.db2.gz WVYWXQMEOXPVNO-UHFFFAOYSA-N 0 0 146.577 0.566 50 0 in-vitro ACAARN Cn1c(N)nc2ncccc21 39048302 169034183 /nfs/dbraw/zinc/03/41/83/169034183.db2.gz IYQKHZOGAWOVTF-UHFFFAOYSA-N 0 0 148.169 0.551 50 0 ACAARN Cn1c(N)nc2cccnc21 5161522 169034216 /nfs/dbraw/zinc/03/42/16/169034216.db2.gz VSXIONDMVNNUMA-UHFFFAOYSA-N 0 0 148.169 0.551 50 0 in-vitro ACAARN Cn1c([C@H](O)CO)nc2ccccc21 55382743 169034265 /nfs/dbraw/zinc/03/42/65/169034265.db2.gz HDBUBUGHVUZMHK-SECBINFHSA-N 0 0 192.218 0.599 50 0 ACAARN Cn1cc(-c2ccc(=O)[nH]n2)cn1 44496871 169034467 /nfs/dbraw/zinc/03/44/67/169034467.db2.gz RRXNTXQNCPCZIZ-UHFFFAOYSA-N 0 0 176.179 0.583 50 0 in-vitro ACAARN Cn1c(N)nnc1C(F)(F)F 97759050 169034648 /nfs/dbraw/zinc/03/46/48/169034648.db2.gz JRLCOCIDNHEROZ-UHFFFAOYSA-N 0 0 166.106 0.416 50 0 in-vitro ACAARN Cn1c(NCCO)nc2ccccc21 2573322 169034654 /nfs/dbraw/zinc/03/46/54/169034654.db2.gz AGVCWRQUNMNVHV-UHFFFAOYSA-N 0 0 191.234 0.978 50 0 in-vitro ACAARN Cn1cc(-c2ccnc(N)n2)cn1 52812012 169034781 /nfs/dbraw/zinc/03/47/81/169034781.db2.gz SRWPRECNHMIJBI-UHFFFAOYSA-N 0 0 175.195 0.459 50 0 in-vitro ACAARN Cn1c([C@@H](O)CO)nc2ccccc21 55382749 169034802 /nfs/dbraw/zinc/03/48/02/169034802.db2.gz HDBUBUGHVUZMHK-VIFPVBQESA-N 0 0 192.218 0.599 50 0 ACAARN Cn1c(=S)[nH]c(=O)c2cccnc21 12396877 169034860 /nfs/dbraw/zinc/03/48/60/169034860.db2.gz CDFMUHKVAPCMQW-UHFFFAOYSA-N 0 0 193.231 0.617 50 0 ACAARN Cn1cc(-c2cc(N)n(C)n2)cn1 98096579 169034909 /nfs/dbraw/zinc/03/49/09/169034909.db2.gz MYHOKZNUHFIUGM-UHFFFAOYSA-N 0 0 177.211 0.403 50 0 in-vitro ACAARN CN1C(=S)N=NC1c1cnccn1 8913863 169034919 /nfs/dbraw/zinc/03/49/19/169034919.db2.gz BBRYQLIJAGCOHU-UHFFFAOYSA-N 0 0 193.235 0.561 50 0 in-vitro ACAARN Cn1c(N)nnc1C1CC1 28531856 169034922 /nfs/dbraw/zinc/03/49/22/169034922.db2.gz UJXPULILOQDDNQ-UHFFFAOYSA-N 0 0 138.174 0.275 50 0 ACAARN Cn1c2c(ccc1=O)C(=O)CCC2 38865458 169034981 /nfs/dbraw/zinc/03/49/81/169034981.db2.gz GKMANJNJOGJCNJ-UHFFFAOYSA-N 0 0 177.203 0.904 50 0 in-vitro ACAARN Cn1cc(-c2cc[nH]n2)cn1 12357640 169035001 /nfs/dbraw/zinc/03/50/01/169035001.db2.gz DATHPLFBPBOGBN-UHFFFAOYSA-N 0 0 148.169 0.810 50 0 ACAARN Cn1c(NN)nc2ccccc2c1=O 292456 169035046 /nfs/dbraw/zinc/03/50/46/169035046.db2.gz BQDOAXFBKRUNTF-UHFFFAOYSA-N 0 0 190.206 0.219 50 0 in-vivo ACAARN Cn1cc(-c2cc(CO)on2)cn1 35655638 169035055 /nfs/dbraw/zinc/03/50/55/169035055.db2.gz LFKXWBPGRBEOBO-UHFFFAOYSA-N 0 0 179.179 0.567 50 0 ACAARN Cn1c(=NN)[nH]c2ccccc21 1447049 169035066 /nfs/dbraw/zinc/03/50/66/169035066.db2.gz LKMYQGVYVQZJST-UHFFFAOYSA-N 0 0 162.196 0.859 50 0 in-vitro ACAARN Cn1cc(-c2cc(C[NH3+])on2)cn1 35655513 169035081 /nfs/dbraw/zinc/03/50/81/169035081.db2.gz FRUCQESCGLXUNR-UHFFFAOYSA-N 0 0 178.195 0.534 50 0 ACAARN Cn1cc(-c2ccc(N)nn2)cn1 50867829 169035100 /nfs/dbraw/zinc/03/51/00/169035100.db2.gz VUROTULAXWJUOD-UHFFFAOYSA-N 0 0 175.195 0.459 50 0 in-vitro ACAARN Cn1c2c(c(=S)[nH]c1=O)CCC2 8737541 169035170 /nfs/dbraw/zinc/03/51/70/169035170.db2.gz DCIZSXCAKGKDLN-UHFFFAOYSA-N 0 0 182.248 0.932 50 0 ACAARN Cn1c(=O)cc(Cl)[nH]c1=O 18272301 169035314 /nfs/dbraw/zinc/03/53/14/169035314.db2.gz SGLXGFAZAARYJY-UHFFFAOYSA-N 0 0 160.560 0.139 50 0 in-vitro ACAARN Cn1c(NN)nnc1-c1ccccc1 20281529 169035333 /nfs/dbraw/zinc/03/53/33/169035333.db2.gz PTICRJHPJJHINP-UHFFFAOYSA-N 0 0 189.222 0.768 50 0 in-vitro ACAARN Cn1c(NN)nc2ccsc2c1=O 58824431 169035352 /nfs/dbraw/zinc/03/53/52/169035352.db2.gz AGRQIONVWFEZQN-UHFFFAOYSA-N 0 0 196.235 0.281 50 0 ACAARN Cn1c(N)nc2ccncc21 95884079 169035525 /nfs/dbraw/zinc/03/55/25/169035525.db2.gz VSOHJJIWCQRVRQ-UHFFFAOYSA-N 0 0 148.169 0.551 50 0 in-vitro ACAARN Cn1cc(Br)nc1N 97758751 169035977 /nfs/dbraw/zinc/03/59/77/169035977.db2.gz XCYLZDSDXABYQL-UHFFFAOYSA-N 0 0 176.017 0.765 50 0 ACAARN Cn1cc(C(N)=S)cn1 2546143 169036068 /nfs/dbraw/zinc/03/60/68/169036068.db2.gz MLGZBUBUZQWWEQ-UHFFFAOYSA-N 0 0 141.199 0.054 50 0 in-vitro ACAARN Cn1cc(-c2nn(C)cc2C=O)cn1 44495970 169036093 /nfs/dbraw/zinc/03/60/93/169036093.db2.gz KSHGWOUWVYASPS-UHFFFAOYSA-N 0 0 190.206 0.633 50 0 ACAARN Cn1cc(Br)nn1 66339983 169036133 /nfs/dbraw/zinc/03/61/33/169036133.db2.gz RQZZFHDFPSNDKV-UHFFFAOYSA-N 0 0 161.990 0.578 50 0 in-vitro ACAARN Cn1cc(Br)ncc1=O 71257222 169036275 /nfs/dbraw/zinc/03/62/75/169036275.db2.gz OUTMOQVYGNSIMU-UHFFFAOYSA-N 0 0 189.012 0.543 50 0 in-vitro ACAARN Cn1cc(Br)cnc1=O 1607269 169036404 /nfs/dbraw/zinc/03/64/04/169036404.db2.gz PTRMFRSWZCJCSP-UHFFFAOYSA-N 0 0 189.012 0.543 50 0 in-vitro ACAARN Cn1cc(C(F)(F)F)c(=O)[nH]c1=O 39368643 169036406 /nfs/dbraw/zinc/03/64/06/169036406.db2.gz ZFUWFGIRLONWAI-UHFFFAOYSA-N 0 0 194.112 0.092 50 0 ACAARN Cn1cc(C(=O)Nc2ccon2)cn1 2760076 169036476 /nfs/dbraw/zinc/03/64/76/169036476.db2.gz ZOMAWCXNLYZZKZ-UHFFFAOYSA-N 0 0 192.178 0.660 50 0 ACAARN Cn1cc(C(=O)NCC2CC2)cn1 40051574 169036526 /nfs/dbraw/zinc/03/65/26/169036526.db2.gz VOQCBPNGROEKGC-UHFFFAOYSA-N 0 0 179.223 0.560 50 0 ACAARN Cn1cc(Br)c(N)n1 2567054 169036574 /nfs/dbraw/zinc/03/65/74/169036574.db2.gz WYPUMGAZSVZUGJ-UHFFFAOYSA-N 0 0 176.017 0.765 50 0 in-vitro ACAARN Cn1cc(C(N)=O)c(C(F)F)n1 83255316 169036734 /nfs/dbraw/zinc/03/67/34/169036734.db2.gz XNXCINUKGNQCEZ-UHFFFAOYSA-N 0 0 175.138 0.457 50 0 in-vitro ACAARN Cn1cc(-c2cnn(C)c2)cn1 16046836 169036746 /nfs/dbraw/zinc/03/67/46/169036746.db2.gz ARFBJVUXDWVWRE-UHFFFAOYSA-N 0 0 162.196 0.821 50 0 ACAARN Cn1cc(-c2n[nH]cc2C=O)cn1 44495816 169036783 /nfs/dbraw/zinc/03/67/83/169036783.db2.gz BBPWUJIDANYCLJ-UHFFFAOYSA-N 0 0 176.179 0.623 50 0 ACAARN Cn1cc(C(=O)c2cnn(C)c2)cn1 83571746 169036819 /nfs/dbraw/zinc/03/68/19/169036819.db2.gz LYIITWGLXIRESF-UHFFFAOYSA-N 0 0 190.206 0.385 50 0 ACAARN Cn1cc(C(=O)N2CCCC2)cn1 32747691 169036823 /nfs/dbraw/zinc/03/68/23/169036823.db2.gz IWIMAOVPKQCJLO-UHFFFAOYSA-N 0 0 179.223 0.656 50 0 ACAARN Cn1cc(Br)c(C=O)n1 163212 169036842 /nfs/dbraw/zinc/03/68/42/169036842.db2.gz KGIYMMPLYIITLL-UHFFFAOYSA-N 0 0 189.012 0.995 50 0 in-vitro ACAARN Cn1cc(-c2nn(C)cc2N)cn1 2538587 169036866 /nfs/dbraw/zinc/03/68/66/169036866.db2.gz FAQUMSXOXGLUNI-UHFFFAOYSA-N 0 0 177.211 0.403 50 0 ACAARN Cn1cc(Br)nc1C=O 75578940 169036874 /nfs/dbraw/zinc/03/68/74/169036874.db2.gz AKEVNYPMPMIJPW-UHFFFAOYSA-N 0 0 189.012 0.995 50 0 ACAARN Cn1cc(-c2nsc(N)n2)cn1 36753343 169036876 /nfs/dbraw/zinc/03/68/76/169036876.db2.gz BWXNRUUEKDBXNF-UHFFFAOYSA-N 0 0 181.224 0.521 50 0 in-vitro ACAARN Cn1cc(Br)c(CO)n1 12370764 169036953 /nfs/dbraw/zinc/03/69/53/169036953.db2.gz JFGLJTFTVBZOCB-UHFFFAOYSA-N 0 0 191.028 0.675 50 0 in-vitro ACAARN Cn1cc(-c2nnc(N)o2)cn1 20216104 169037149 /nfs/dbraw/zinc/03/71/49/169037149.db2.gz COANXUGIIFMLLP-UHFFFAOYSA-N 0 0 165.156 0.052 50 0 in-vitro ACAARN Cn1cc(/C=C/[N+](=O)[O-])cn1 40457345 169037285 /nfs/dbraw/zinc/03/72/85/169037285.db2.gz QVIOAKYACIEATD-NSCUHMNNSA-N 0 0 153.141 0.668 50 0 in-vitro ACAARN Cn1cc(-c2ncc(C=O)cn2)cn1 74278096 169037316 /nfs/dbraw/zinc/03/73/16/169037316.db2.gz 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/nfs/dbraw/zinc/03/86/57/169038657.db2.gz DIRGTJQJSJSFEH-UHFFFAOYSA-N 0 0 161.164 0.781 50 0 ACAARN Cn1cc(C=O)ccc1=O 22199970 169038709 /nfs/dbraw/zinc/03/87/09/169038709.db2.gz HNRUQKXYKJUYGS-UHFFFAOYSA-N 0 0 137.138 0.198 50 0 ACAARN Cn1cc(CNCC(F)F)cn1 41054946 169039018 /nfs/dbraw/zinc/03/90/18/169039018.db2.gz BGCKKGZGMPIEKE-UHFFFAOYSA-N 0 0 175.182 0.775 50 0 ACAARN Cn1cc(C=O)n(C)c1=S 32192531 169039021 /nfs/dbraw/zinc/03/90/21/169039021.db2.gz SGBRFVMVOMQSDL-UHFFFAOYSA-N 0 0 156.210 0.906 50 0 ACAARN Cn1cc(C=O)sc1=O 45206617 169039045 /nfs/dbraw/zinc/03/90/45/169039045.db2.gz FAHDLRVFIGNFFI-UHFFFAOYSA-N 0 0 143.167 0.259 50 0 ACAARN Cn1cc(N)c(C(=O)NCC2CC2)n1 83744730 169039272 /nfs/dbraw/zinc/03/92/72/169039272.db2.gz YSDYZCAPNVMEAI-UHFFFAOYSA-N 0 0 194.238 0.142 50 0 ACAARN Cn1cc(CO)c(C(F)F)n1 238855882 169039333 /nfs/dbraw/zinc/03/93/33/169039333.db2.gz TUZVVVXMMTUHBR-UHFFFAOYSA-N 0 0 162.139 0.850 50 0 in-vitro ACAARN Cn1cc(N)cn1 2552486 169039569 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169053615 /nfs/dbraw/zinc/05/36/15/169053615.db2.gz AGWWTUWTOBEQFE-UHFFFAOYSA-N 0 0 115.161 0.478 50 0 in-vitro ACAARN Cn1ccnc1[C@H](N)C(F)(F)F 19818824 169053683 /nfs/dbraw/zinc/05/36/83/169053683.db2.gz XRAVJQYOGWFJLO-BYPYZUCNSA-N 0 0 179.145 0.982 50 0 ACAARN Cn1ccsc1=N 12504702 169053734 /nfs/dbraw/zinc/05/37/34/169053734.db2.gz YGUHKHFHVUKJQH-UHFFFAOYSA-N 0 0 114.173 0.566 50 0 ACAARN Cn1ccnc1[C@H]1NC(=O)C1(C)C 238850645 169053921 /nfs/dbraw/zinc/05/39/21/169053921.db2.gz CGYLDXQRVBHUFT-ZCFIWIBFSA-N 0 0 179.223 0.617 50 0 ACAARN Cn1cnc(Br)c1CO 44198851 169054083 /nfs/dbraw/zinc/05/40/83/169054083.db2.gz JEUAGCKNJFHLKC-UHFFFAOYSA-N 0 0 191.028 0.675 50 0 in-vitro ACAARN Cn1cnc(=O)c2ccccc21 1609750 169054090 /nfs/dbraw/zinc/05/40/90/169054090.db2.gz QAXCWBIVFCEYGG-UHFFFAOYSA-N 0 0 160.176 0.934 50 0 in-vitro ACAARN Cn1ccnc1[C@@H](N)C(F)(F)F 19818822 169054098 /nfs/dbraw/zinc/05/40/98/169054098.db2.gz XRAVJQYOGWFJLO-SCSAIBSYSA-N 0 0 179.145 0.982 50 0 ACAARN Cn1cnc(Br)n1 6072435 169054406 /nfs/dbraw/zinc/05/44/06/169054406.db2.gz KWGLUDZPAMFWJZ-UHFFFAOYSA-N 0 0 161.990 0.578 50 0 in-vitro ACAARN Cn1ccnc1[C@@H]1NC(=O)C1(C)C 238850644 169054434 /nfs/dbraw/zinc/05/44/34/169054434.db2.gz CGYLDXQRVBHUFT-LURJTMIESA-N 0 0 179.223 0.617 50 0 ACAARN Cn1cnc(Cl)cc1=O 5425238 169054996 /nfs/dbraw/zinc/05/49/96/169054996.db2.gz IRYLYRQCDCQZHE-UHFFFAOYSA-N 0 0 144.561 0.434 50 0 in-vitro ACAARN Cn1cnc(CO)c1C(F)(F)F 110916271 169055395 /nfs/dbraw/zinc/05/53/95/169055395.db2.gz NXYCDGQIWGZRPH-UHFFFAOYSA-N 0 0 180.129 0.931 50 0 ACAARN Cn1cnc(N)c1 72190649 169055834 /nfs/dbraw/zinc/05/58/34/169055834.db2.gz JABBOSBXQIXTPB-UHFFFAOYSA-N 0 0 97.121 0.002 50 0 in-vitro ACAARN Cn1cnc(Cl)c(N)c1=O 39212651 169056039 /nfs/dbraw/zinc/05/60/39/169056039.db2.gz HEPDHSPMBPMLKY-UHFFFAOYSA-N 0 0 159.576 0.016 50 0 ACAARN Cn1cnc(C=O)c1 3880797 169056105 /nfs/dbraw/zinc/05/61/05/169056105.db2.gz CQZXDIHVSPZIGF-UHFFFAOYSA-N 0 0 110.116 0.233 50 0 in-vitro ACAARN Cn1cnc(Cl)c1C=O 34548510 169056113 /nfs/dbraw/zinc/05/61/13/169056113.db2.gz HWAOPALZMNNJPK-UHFFFAOYSA-N 0 0 144.561 0.886 50 0 ACAARN Cn1cnc2cc(CO)cnc21 38534121 169056268 /nfs/dbraw/zinc/05/62/68/169056268.db2.gz STMKCIRFGMBDGB-UHFFFAOYSA-N 0 0 163.180 0.461 50 0 in-vitro ACAARN Cn1cnc2c(N)nc(Cl)nc21 6072445 169056419 /nfs/dbraw/zinc/05/64/19/169056419.db2.gz XBMKMJLOOAHOKH-UHFFFAOYSA-N 0 0 183.602 0.599 50 0 in-vitro ACAARN Cn1cnc2cc(C=O)cnc21 35270612 169056508 /nfs/dbraw/zinc/05/65/08/169056508.db2.gz LHPXLICKZJFQEY-UHFFFAOYSA-N 0 0 161.164 0.781 50 0 in-vitro ACAARN Cn1cnc(Cl)n1 6072436 169056615 /nfs/dbraw/zinc/05/66/15/169056615.db2.gz SPABSISQYPJJLD-UHFFFAOYSA-N 0 0 117.539 0.469 50 0 in-vitro ACAARN Cn1cnc2c(Cl)nc(N)nc21 34500249 169056659 /nfs/dbraw/zinc/05/66/59/169056659.db2.gz DVBOWBHHDZWSOC-UHFFFAOYSA-N 0 0 183.602 0.599 50 0 ACAARN Cn1cnc([C@H](N)c2ccccc2)n1 95533496 169056786 /nfs/dbraw/zinc/05/67/86/169056786.db2.gz WQRQJTAFWZEWJY-SECBINFHSA-N 0 0 188.234 0.863 50 0 ACAARN Cn1cnc([C@@H](N)c2ccccc2)n1 95533497 169056859 /nfs/dbraw/zinc/05/68/59/169056859.db2.gz WQRQJTAFWZEWJY-VIFPVBQESA-N 0 0 188.234 0.863 50 0 ACAARN Cn1cnc2cnccc21 25941558 169057075 /nfs/dbraw/zinc/05/70/75/169057075.db2.gz WJEWGMQMZKWXFE-UHFFFAOYSA-N 0 0 133.154 0.968 50 0 in-vitro ACAARN Cn1cnnc1-c1cncc(N)c1 62947396 169057357 /nfs/dbraw/zinc/05/73/57/169057357.db2.gz CPQXWVCFPSMPIZ-UHFFFAOYSA-N 0 0 175.195 0.459 50 0 in-vitro ACAARN Cn1cnnc1-c1ccc(N)nc1 63216321 169057469 /nfs/dbraw/zinc/05/74/69/169057469.db2.gz XQOLHALWTPXSSO-UHFFFAOYSA-N 0 0 175.195 0.459 50 0 in-vitro ACAARN Cn1cnc2ncccc21 25941594 169057547 /nfs/dbraw/zinc/05/75/47/169057547.db2.gz KRHZROBTVNDYNW-UHFFFAOYSA-N 0 0 133.154 0.968 50 0 ACAARN Cn1cnc2ccc(O)cc2c1=O 85223733 169057631 /nfs/dbraw/zinc/05/76/31/169057631.db2.gz IAARRMOBNGVINM-UHFFFAOYSA-N 0 0 176.175 0.639 50 0 in-vitro ACAARN Cn1cnnc1-c1ccncc1 35326194 169057691 /nfs/dbraw/zinc/05/76/91/169057691.db2.gz BZDDCTCQFWOJMO-UHFFFAOYSA-N 0 0 160.180 0.877 50 0 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0.233 50 0 in-vitro ACAARN Cn1cnc2cc(O)cnc21 35270614 169058418 /nfs/dbraw/zinc/05/84/18/169058418.db2.gz DBOOZEZYJOGVFG-UHFFFAOYSA-N 0 0 149.153 0.674 50 0 in-vitro ACAARN Cn1cnc2ccsc2c1=O 84846924 169058503 /nfs/dbraw/zinc/05/85/03/169058503.db2.gz XISFZWUMMBCVGJ-UHFFFAOYSA-N 0 0 166.205 0.995 50 0 ACAARN Cn1cnc2ccncc21 25941571 169058588 /nfs/dbraw/zinc/05/85/88/169058588.db2.gz GKVVKWNIYISLDO-UHFFFAOYSA-N 0 0 133.154 0.968 50 0 ACAARN Cn1cncc1[C@H]1CNC(=O)C1 85182871 169058628 /nfs/dbraw/zinc/05/86/28/169058628.db2.gz HOOHRWVPXXPRMV-ZCFIWIBFSA-N 0 0 165.196 0.024 50 0 in-vitro ACAARN Cn1nc(Br)cc1N 72187453 169059075 /nfs/dbraw/zinc/05/90/75/169059075.db2.gz VQKWFRBFTUZSDB-UHFFFAOYSA-N 0 0 176.017 0.765 50 0 in-vitro ACAARN Cn1cnnc1C1CC1 47218770 169059116 /nfs/dbraw/zinc/05/91/16/169059116.db2.gz CKCJRMRHECHTNX-UHFFFAOYSA-N 0 0 123.159 0.693 50 0 in-vitro ACAARN Cn1cnnc1SC[C@@H]1CCOC1 307262290 169059251 /nfs/dbraw/zinc/05/92/51/169059251.db2.gz RVBOMLYDKRYTKN-SSDOTTSWSA-N 0 0 199.279 0.944 50 0 ACAARN Cn1cnnc1SC(=O)C1CC1 6828374 169059304 /nfs/dbraw/zinc/05/93/04/169059304.db2.gz MNFPJPHEVULMRP-UHFFFAOYSA-N 0 0 183.236 0.844 50 0 ACAARN Cn1nc(Br)ccc1=O 29865944 169059430 /nfs/dbraw/zinc/05/94/30/169059430.db2.gz KDZJDTWUSLHWQN-UHFFFAOYSA-N 0 0 189.012 0.543 50 0 in-vitro ACAARN Cn1cnnc1Cl 6072450 169059516 /nfs/dbraw/zinc/05/95/16/169059516.db2.gz HSTMKBRGFJVXKK-UHFFFAOYSA-N 0 0 117.539 0.469 50 0 in-vitro ACAARN Cn1cnnc1SC[C@H]1CCOC1 307262291 169059584 /nfs/dbraw/zinc/05/95/84/169059584.db2.gz RVBOMLYDKRYTKN-ZETCQYMHSA-N 0 0 199.279 0.944 50 0 ACAARN Cn1cnnc1C(F)F 95347817 169059669 /nfs/dbraw/zinc/05/96/69/169059669.db2.gz CSUDZKBRXBFRGP-UHFFFAOYSA-N 0 0 133.101 0.753 50 0 in-vitro ACAARN Cn1cnnc1C(F)(F)F 49584896 169060213 /nfs/dbraw/zinc/06/02/13/169060213.db2.gz XEDUWWNYQLJIJX-UHFFFAOYSA-N 0 0 151.091 0.834 50 0 in-vitro ACAARN Cn1nc(-c2ccnc(N)c2)nc1N 98209932 169060259 /nfs/dbraw/zinc/06/02/59/169060259.db2.gz PMQYYSWONRJFSZ-UHFFFAOYSA-N 0 0 190.210 0.042 50 0 in-vitro ACAARN Cn1nc(Br)cc1C=O 82391151 169060301 /nfs/dbraw/zinc/06/03/01/169060301.db2.gz AONGIFTUQBTSPE-UHFFFAOYSA-N 0 0 189.012 0.995 50 0 in-vitro ACAARN Cn1nc(Br)nc1C=O 168476299 169060319 /nfs/dbraw/zinc/06/03/19/169060319.db2.gz DLOWXROOEKFUBH-UHFFFAOYSA-N 0 0 190.000 0.390 50 0 ACAARN Cn1nc(N)c2c1CCCC2 76495287 169060679 /nfs/dbraw/zinc/06/06/79/169060679.db2.gz UZOLRYXTOQMICT-UHFFFAOYSA-N 0 0 151.213 0.881 50 0 ACAARN Cn1nc(C(N)=O)c2ccccc21 95348295 169060767 /nfs/dbraw/zinc/06/07/67/169060767.db2.gz PVROETJHCUDAFG-UHFFFAOYSA-N 0 0 175.191 0.672 50 0 in-vitro ACAARN Cn1nc(C=O)nc1C(F)F 72233222 169060809 /nfs/dbraw/zinc/06/08/09/169060809.db2.gz BLJNLWXJXWXVIU-UHFFFAOYSA-N 0 0 161.111 0.565 50 0 ACAARN Cn1nc(C(C)(C)C)cc1C(N)=O 91695976 169060827 /nfs/dbraw/zinc/06/08/27/169060827.db2.gz BAJCVNVECGERDL-UHFFFAOYSA-N 0 0 181.239 0.817 50 0 ACAARN Cn1nc(N)c(Cl)c(Cl)c1=O 34501040 169060889 /nfs/dbraw/zinc/06/08/89/169060889.db2.gz GULOUPUQAFQFNK-UHFFFAOYSA-N 0 0 194.021 0.669 50 0 in-vitro ACAARN Cn1nc(CC2CC2)cc1N 49730844 169061026 /nfs/dbraw/zinc/06/10/26/169061026.db2.gz CAQBAICKUXXMPB-UHFFFAOYSA-N 0 0 151.213 0.955 50 0 in-vitro ACAARN Cn1nc(CO)cc1C(F)(F)F 67176082 169061101 /nfs/dbraw/zinc/06/11/01/169061101.db2.gz ZEZGCPZXXNCXNF-UHFFFAOYSA-N 0 0 180.129 0.931 50 0 in-vitro ACAARN Cn1nc(Cl)ccc1=O 2391439 169061118 /nfs/dbraw/zinc/06/11/18/169061118.db2.gz IMBNTYIRTCQBRJ-UHFFFAOYSA-N 0 0 144.561 0.434 50 0 ACAARN Cn1nc(N)cc1Br 39434722 169061150 /nfs/dbraw/zinc/06/11/50/169061150.db2.gz UJJBZKBDWUAWKA-UHFFFAOYSA-N 0 0 176.017 0.765 50 0 in-vitro ACAARN Cn1nc(CCO)cc1C(F)(F)F 95093595 169061168 /nfs/dbraw/zinc/06/11/68/169061168.db2.gz WPFFQYSSGJPIFK-UHFFFAOYSA-N 0 0 194.156 0.974 50 0 ACAARN Cn1nc(N)cc1Cl 91692899 169061191 /nfs/dbraw/zinc/06/11/91/169061191.db2.gz SEVSLCCFKWIBBN-UHFFFAOYSA-N 0 0 131.566 0.656 50 0 in-vitro ACAARN Cn1nc(C(N)=O)c2cc(F)ccc21 261507166 169061266 /nfs/dbraw/zinc/06/12/66/169061266.db2.gz GDGNASXSZYDGJM-UHFFFAOYSA-N 0 0 193.181 0.811 50 0 ACAARN Cn1nc(Cl)cc1N 95708229 169061282 /nfs/dbraw/zinc/06/12/82/169061282.db2.gz NGBFVEOMCMLCJX-UHFFFAOYSA-N 0 0 131.566 0.656 50 0 in-vitro ACAARN Cn1nc(C2CC2)cc1CO 12396297 169061294 /nfs/dbraw/zinc/06/12/94/169061294.db2.gz XCOCAEQWLWCICR-UHFFFAOYSA-N 0 0 152.197 0.790 50 0 ACAARN Cn1nc(N)c2c1CCC2 23118922 169061298 /nfs/dbraw/zinc/06/12/98/169061298.db2.gz BEIGXEFEWNKGEV-UHFFFAOYSA-N 0 0 137.186 0.491 50 0 ACAARN Cn1[n-]c(C2(C)CC[NH2+]CC2)cc1=O 100654142 169061327 /nfs/dbraw/zinc/06/13/27/169061327.db2.gz FMGIWYPUTPLEOC-UHFFFAOYSA-N 0 0 195.266 0.767 50 0 ACAARN Cn1nc(CO)cc1C1CC1 41167157 169061339 /nfs/dbraw/zinc/06/13/39/169061339.db2.gz ONKIVBFNESKIMP-UHFFFAOYSA-N 0 0 152.197 0.790 50 0 ACAARN Cn1nc(C(F)F)cc1N 47474160 169061380 /nfs/dbraw/zinc/06/13/80/169061380.db2.gz CHPBALMNOJRUKP-UHFFFAOYSA-N 0 0 147.128 0.940 50 0 ACAARN Cn1nc(N)cc1OC(F)F 95348324 169061429 /nfs/dbraw/zinc/06/14/29/169061429.db2.gz SVUHJVPUSLBKPZ-UHFFFAOYSA-N 0 0 163.127 0.604 50 0 in-vitro ACAARN Cn1nc(C(F)(F)F)cc1C(N)=O 72209488 169061450 /nfs/dbraw/zinc/06/14/50/169061450.db2.gz RGXJDXSOGHNPHB-UHFFFAOYSA-N 0 0 193.128 0.538 50 0 ACAARN Cn1nc(C2CC2)cc1N 160853 169061453 /nfs/dbraw/zinc/06/14/53/169061453.db2.gz YWHWPIRLFHZSFS-UHFFFAOYSA-N 0 0 137.186 0.880 50 0 in-vitro ACAARN Cn1nc(N)cc1C(=O)N1CCCC1 36644411 169061566 /nfs/dbraw/zinc/06/15/66/169061566.db2.gz CDFHFTJJKRTIHE-UHFFFAOYSA-N 0 0 194.238 0.238 50 0 ACAARN Cn1nc(C(C)(C)C)nc1N 54698512 169061600 /nfs/dbraw/zinc/06/16/00/169061600.db2.gz CWHHSGQCKWCIDE-UHFFFAOYSA-N 0 0 154.217 0.695 50 0 ACAARN Cn1nc(C(F)(F)F)cc1CO 72209595 169061630 /nfs/dbraw/zinc/06/16/30/169061630.db2.gz XUGWMMNKIODMEA-UHFFFAOYSA-N 0 0 180.129 0.931 50 0 in-vitro ACAARN Cn1nc(C(F)(F)F)nc1N 39283779 169061797 /nfs/dbraw/zinc/06/17/97/169061797.db2.gz YHZGCMQWEKYCGW-UHFFFAOYSA-N 0 0 166.106 0.416 50 0 in-vitro ACAARN Cn1nc(N)c2ccc(O)cc21 40566620 169061926 /nfs/dbraw/zinc/06/19/26/169061926.db2.gz JNLXFBNAYSZPKV-UHFFFAOYSA-N 0 0 163.180 0.861 50 0 in-vitro ACAARN Cn1nc(C(N)=O)cc1C(F)(F)F 72209489 169062034 /nfs/dbraw/zinc/06/20/34/169062034.db2.gz BXAWGZZOOISDFA-UHFFFAOYSA-N 0 0 193.128 0.538 50 0 ACAARN Cn1nc(N)cc1C1CC1 12398032 169062128 /nfs/dbraw/zinc/06/21/28/169062128.db2.gz FMIAELJMRNMQHT-UHFFFAOYSA-N 0 0 137.186 0.880 50 0 in-vitro ACAARN Cn1nc(C=O)c2cccnc21 84229605 169062140 /nfs/dbraw/zinc/06/21/40/169062140.db2.gz CFIIIUQYTQFNKQ-UHFFFAOYSA-N 0 0 161.164 0.781 50 0 in-vitro ACAARN Cn1nc(N)c2cc(N)ccc21 76191378 169062178 /nfs/dbraw/zinc/06/21/78/169062178.db2.gz OUYGQOUZOZDLIC-UHFFFAOYSA-N 0 0 162.196 0.738 50 0 ACAARN Cn1nc(N)c2cccnc21 168469 169062181 /nfs/dbraw/zinc/06/21/81/169062181.db2.gz SHBCCEDOUTZFFW-UHFFFAOYSA-N 0 0 148.169 0.551 50 0 in-vitro ACAARN Cn1nc(C2CC2)nc1N 20780220 169062186 /nfs/dbraw/zinc/06/21/86/169062186.db2.gz BRUXGIZULJMETF-UHFFFAOYSA-N 0 0 138.174 0.275 50 0 ACAARN Cn1nc(Cl)nc1N 67425121 169062200 /nfs/dbraw/zinc/06/22/00/169062200.db2.gz GOMOFIPIQBCWQY-UHFFFAOYSA-N 0 0 132.554 0.051 50 0 in-vitro ACAARN Cn1nc(N)c2cnccc21 95829550 169062211 /nfs/dbraw/zinc/06/22/11/169062211.db2.gz JQXBVDVRUHERNA-UHFFFAOYSA-N 0 0 148.169 0.551 50 0 ACAARN Cn1nc(C=O)c2c1CCC2 20270527 169062233 /nfs/dbraw/zinc/06/22/33/169062233.db2.gz FHMALMRUMWFZBJ-UHFFFAOYSA-N 0 0 150.181 0.721 50 0 ACAARN Cn1nc(C2CCOCC2)cc1N 61672535 169062280 /nfs/dbraw/zinc/06/22/80/169062280.db2.gz FNHCEZVALREEJW-UHFFFAOYSA-N 0 0 181.239 0.896 50 0 in-vitro ACAARN Cn1[n-]c([C@@H]2CCCC[NH2+]2)cc1=O 100652377 169062530 /nfs/dbraw/zinc/06/25/30/169062530.db2.gz ZLXZYEJHCYPWQG-ZETCQYMHSA-N 0 0 181.239 0.940 50 0 ACAARN Cn1[n-]c([C@H]2CCC[NH2+]C2)cc1=O 100380018 169062633 /nfs/dbraw/zinc/06/26/33/169062633.db2.gz DCIYDDYBEHSTMM-ZETCQYMHSA-N 0 0 181.239 0.593 50 0 ACAARN Cn1[nH]c(=O)c2ccccc2c1=O 8931695 169062658 /nfs/dbraw/zinc/06/26/58/169062658.db2.gz RDVYNYHUUGFVQN-UHFFFAOYSA-N 0 0 176.175 0.639 50 0 in-vitro ACAARN Cn1ncc(C(=O)OC(C)(C)C)c1N 334163884 169062705 /nfs/dbraw/zinc/06/27/05/169062705.db2.gz UKOLQKUQAVJWBA-UHFFFAOYSA-N 0 0 197.238 0.958 50 0 ACAARN Cn1ncc(Br)c1N 1027574 169062814 /nfs/dbraw/zinc/06/28/14/169062814.db2.gz ODFDZOQJRPDQDF-UHFFFAOYSA-N 0 0 176.017 0.765 50 0 in-vitro ACAARN Cn1ncc(C=O)c1Br 96675802 169062844 /nfs/dbraw/zinc/06/28/44/169062844.db2.gz MRZJUGWICIQUIY-UHFFFAOYSA-N 0 0 189.012 0.995 50 0 ACAARN Cn1nc([C@@H]2CCCOC2)cc1N 62236460 169062929 /nfs/dbraw/zinc/06/29/29/169062929.db2.gz DRTFXXVGSTXWQN-SSDOTTSWSA-N 0 0 181.239 0.896 50 0 in-vitro ACAARN Cn1nc2ccccc2n1 1718550 169063014 /nfs/dbraw/zinc/06/30/14/169063014.db2.gz PWORFEDVDWBHSJ-UHFFFAOYSA-N 0 0 133.154 0.968 50 0 ACAARN Cn1nc2cccc(N)c2n1 67425272 169063016 /nfs/dbraw/zinc/06/30/16/169063016.db2.gz QYKVNCAWLOFIDQ-UHFFFAOYSA-N 0 0 148.169 0.551 50 0 in-vitro ACAARN Cn1[n-]c([C@H]2CCCC[NH2+]2)cc1=O 100652378 169063071 /nfs/dbraw/zinc/06/30/71/169063071.db2.gz ZLXZYEJHCYPWQG-SSDOTTSWSA-N 0 0 181.239 0.940 50 0 ACAARN Cn1[n-]c([C@@]2(C)CCC[NH2+]C2)cc1=O 252508162 169063116 /nfs/dbraw/zinc/06/31/16/169063116.db2.gz XEUCUVIVXXDROA-JTQLQIEISA-N 0 0 195.266 0.767 50 0 ACAARN Cn1[n-]c([C@@H]2CC[NH2+]C2)cc1=O 100379426 169063206 /nfs/dbraw/zinc/06/32/06/169063206.db2.gz PRZRPVXTAMJVAR-ZCFIWIBFSA-N 0 0 167.212 0.203 50 0 ACAARN Cn1ncc(C(N)=O)c1Cl 34214585 169063227 /nfs/dbraw/zinc/06/32/27/169063227.db2.gz CCZSYYBYKAUXNW-UHFFFAOYSA-N 0 0 159.576 0.172 50 0 ACAARN Cn1[n-]c([C@H]2CC[NH2+]C2)cc1=O 100379429 169063296 /nfs/dbraw/zinc/06/32/96/169063296.db2.gz PRZRPVXTAMJVAR-LURJTMIESA-N 0 0 167.212 0.203 50 0 ACAARN Cn1nc2ccccc2c1C(N)=O 75847556 169063358 /nfs/dbraw/zinc/06/33/58/169063358.db2.gz NDSQVXOWKHNRQZ-UHFFFAOYSA-N 0 0 175.191 0.672 50 0 ACAARN Cn1nc2c(c1N)CCC2 12504958 169063369 /nfs/dbraw/zinc/06/33/69/169063369.db2.gz GEWGAHBJEYYFKI-UHFFFAOYSA-N 0 0 137.186 0.491 50 0 in-vitro ACAARN Cn1nc([C@H]2CCCOC2)cc1N 62236464 169063405 /nfs/dbraw/zinc/06/34/05/169063405.db2.gz DRTFXXVGSTXWQN-ZETCQYMHSA-N 0 0 181.239 0.896 50 0 in-vitro ACAARN Cn1ncc(Br)c1C=O 161970 169063508 /nfs/dbraw/zinc/06/35/08/169063508.db2.gz GXAHYXQWHWDEDY-UHFFFAOYSA-N 0 0 189.012 0.995 50 0 in-vitro ACAARN Cn1ncc(C=O)c1Cl 34477539 169063514 /nfs/dbraw/zinc/06/35/14/169063514.db2.gz BRTDPKPJDXNQEX-UHFFFAOYSA-N 0 0 144.561 0.886 50 0 in-vitro ACAARN Cn1ncc(Br)n1 84308168 169063550 /nfs/dbraw/zinc/06/35/50/169063550.db2.gz OEFNDZLVSBSRMG-UHFFFAOYSA-N 0 0 161.990 0.578 50 0 in-vitro ACAARN Cn1ncc(=O)c2ccccc21 39213892 169063561 /nfs/dbraw/zinc/06/35/61/169063561.db2.gz FCXKVIORKAJMPI-UHFFFAOYSA-N 0 0 160.176 0.934 50 0 ACAARN Cn1nc2ccc(N)cc2n1 36447887 169063576 /nfs/dbraw/zinc/06/35/76/169063576.db2.gz MBOVZBKVDAMSEZ-UHFFFAOYSA-N 0 0 148.169 0.551 50 0 in-vitro ACAARN Cn1nc2c(c1N)CCCC2 61957870 169063594 /nfs/dbraw/zinc/06/35/94/169063594.db2.gz OOCMJNWYIMBFLU-UHFFFAOYSA-N 0 0 151.213 0.881 50 0 in-vitro ACAARN Cn1ncc(Br)c1CO 66322902 169063614 /nfs/dbraw/zinc/06/36/14/169063614.db2.gz YLTQBUUGYXTAHV-UHFFFAOYSA-N 0 0 191.028 0.675 50 0 in-vitro ACAARN Cn1nc[nH]c1=S 3624038 169063638 /nfs/dbraw/zinc/06/36/38/169063638.db2.gz PSCNKLHSBAUYBP-UHFFFAOYSA-N 0 0 115.161 0.478 50 0 in-vitro ACAARN Cn1nc2c(c1N)CSC2 39136870 169063650 /nfs/dbraw/zinc/06/36/50/169063650.db2.gz KGKMOASZDHGIJC-UHFFFAOYSA-N 0 0 155.226 0.749 50 0 in-vitro ACAARN Cn1nc2ccc(Cl)nn2c1=O 29753767 169063667 /nfs/dbraw/zinc/06/36/67/169063667.db2.gz JUZYQQYVGWIFRD-UHFFFAOYSA-N 0 0 184.586 0.081 50 0 ACAARN Cn1[n-]c([C@@H]2CCC[NH2+]C2)cc1=O 100380016 169063886 /nfs/dbraw/zinc/06/38/86/169063886.db2.gz DCIYDDYBEHSTMM-SSDOTTSWSA-N 0 0 181.239 0.593 50 0 ACAARN Cn1[n-]c([C@]2(C)CCC[NH2+]C2)cc1=O 252508163 169063930 /nfs/dbraw/zinc/06/39/30/169063930.db2.gz XEUCUVIVXXDROA-SNVBAGLBSA-N 0 0 195.266 0.767 50 0 ACAARN Cn1ncc2cc(CO)cnc21 95707577 169064334 /nfs/dbraw/zinc/06/43/34/169064334.db2.gz RASCLUNPZHSAMK-UHFFFAOYSA-N 0 0 163.180 0.461 50 0 in-vitro ACAARN Cn1ncc(N)c1C1CC1 85634391 169064611 /nfs/dbraw/zinc/06/46/11/169064611.db2.gz VFEOYJZWXGBUHJ-UHFFFAOYSA-N 0 0 137.186 0.880 50 0 in-vitro ACAARN Cn1ncc2c(Cl)nc(N)nc21 66322905 169064711 /nfs/dbraw/zinc/06/47/11/169064711.db2.gz LSZNUJWHYLMPRG-UHFFFAOYSA-N 0 0 183.602 0.599 50 0 in-vitro ACAARN Cn1ncc(Cl)c1CO 72209620 169064749 /nfs/dbraw/zinc/06/47/49/169064749.db2.gz ZXJIJQWZGOYQIA-UHFFFAOYSA-N 0 0 146.577 0.566 50 0 in-vitro ACAARN Cn1ncc2c1NCCC2 25937865 169064780 /nfs/dbraw/zinc/06/47/80/169064780.db2.gz BSIJDVMDCGMHGW-UHFFFAOYSA-N 0 0 137.186 0.778 50 0 ACAARN Cn1ncc2c(=O)[nH]c(=S)[nH]c21 8602541 169064805 /nfs/dbraw/zinc/06/48/05/169064805.db2.gz GOABGLOSTBYANY-UHFFFAOYSA-N 0 0 182.208 0.319 50 0 ACAARN Cn1ncc(CO)c1C(F)F 85655587 169064818 /nfs/dbraw/zinc/06/48/18/169064818.db2.gz WGVDXJLOTROEMS-UHFFFAOYSA-N 0 0 162.139 0.850 50 0 in-vitro ACAARN Cn1ncc2c(N)nccc21 89220376 169064909 /nfs/dbraw/zinc/06/49/09/169064909.db2.gz QVTQZKKNOZODAH-UHFFFAOYSA-N 0 0 148.169 0.551 50 0 in-vitro ACAARN Cn1ncc2c(=O)[nH]c(Cl)nc21 16891208 169064970 /nfs/dbraw/zinc/06/49/70/169064970.db2.gz ZEOTVBXCUMNWLS-UHFFFAOYSA-N 0 0 184.586 0.722 50 0 in-vitro ACAARN Cn1ncc(Cl)c1C=O 2565634 169065084 /nfs/dbraw/zinc/06/50/84/169065084.db2.gz JGARVIIOTXNVGP-UHFFFAOYSA-N 0 0 144.561 0.886 50 0 in-vitro ACAARN Cn1ncc2c(N)nc(Cl)nc21 1581344 169065188 /nfs/dbraw/zinc/06/51/88/169065188.db2.gz IXLBKCICUWBZOQ-UHFFFAOYSA-N 0 0 183.602 0.599 50 0 in-vitro ACAARN Cn1ncc2c(NC3CC3)ncnc21 12934420 169065235 /nfs/dbraw/zinc/06/52/35/169065235.db2.gz GHUMXCGHNYMXBY-UHFFFAOYSA-N 0 0 189.222 0.938 50 0 ACAARN Cn1ncc2c1CCCC2=O 6065 169065325 /nfs/dbraw/zinc/06/53/25/169065325.db2.gz PWZFWKUHDMFIAL-UHFFFAOYSA-N 0 0 150.181 0.939 50 0 in-vitro ACAARN Cn1ncc2cc(N)cnc21 82408754 169065579 /nfs/dbraw/zinc/06/55/79/169065579.db2.gz GFMIGDVPBZSXQB-UHFFFAOYSA-N 0 0 148.169 0.551 50 0 in-vitro ACAARN Cn1ncc2c(NO)ncnc21 4038440 169065596 /nfs/dbraw/zinc/06/55/96/169065596.db2.gz SYXCCEBHPKLNCU-UHFFFAOYSA-N 0 0 165.156 0.164 50 0 ACAARN Cn1ncc(Cl)c1N 34154281 169065645 /nfs/dbraw/zinc/06/56/45/169065645.db2.gz KBQPYSOTIJRDQC-UHFFFAOYSA-N 0 0 131.566 0.656 50 0 in-vitro ACAARN Cn1ncc(N)c1C(F)F 85634394 169065739 /nfs/dbraw/zinc/06/57/39/169065739.db2.gz USGKOXAISFRHQT-UHFFFAOYSA-N 0 0 147.128 0.940 50 0 ACAARN Cn1ncc2c1N=C(Cl)NC2 34343107 169065768 /nfs/dbraw/zinc/06/57/68/169065768.db2.gz VNXXECBMUOPFOT-UHFFFAOYSA-N 0 0 170.603 0.750 50 0 ACAARN Cn1ncc2c(=O)cc[nH]c21 32919028 169066051 /nfs/dbraw/zinc/06/60/51/169066051.db2.gz IHDSLGMLCFSPFI-UHFFFAOYSA-N 0 0 149.153 0.262 50 0 ACAARN Cn1ncc2[nH]ccc(=O)c21 89157535 169066093 /nfs/dbraw/zinc/06/60/93/169066093.db2.gz PCKUFYIQAHVKSV-UHFFFAOYSA-N 0 0 149.153 0.262 50 0 in-vitro ACAARN Cn1ncc2c1CCCNC2=O 72398441 169066179 /nfs/dbraw/zinc/06/61/79/169066179.db2.gz LHMKPVNPKPVMJV-UHFFFAOYSA-N 0 0 165.196 0.096 50 0 ACAARN Cn1ncc2c1ncn1cnnc21 2802128 169066296 /nfs/dbraw/zinc/06/62/96/169066296.db2.gz WOWMDVBRQVPTKR-UHFFFAOYSA-N 0 0 174.167 0.011 50 0 ACAARN CN1C(=S)N=NC1c1ccnn1C 2521310 169066538 /nfs/dbraw/zinc/06/65/38/169066538.db2.gz FLKZFVRSDRABSC-UHFFFAOYSA-N 0 0 195.251 0.504 50 0 ACAARN Cn1ncc2nc(Cl)[nH]c(=O)c21 97757493 169066549 /nfs/dbraw/zinc/06/65/49/169066549.db2.gz HEVALVXRWWOOAZ-UHFFFAOYSA-N 0 0 184.586 0.722 50 0 in-vitro ACAARN Cn1nccc1-c1ccc(N)nn1 84026775 169066603 /nfs/dbraw/zinc/06/66/03/169066603.db2.gz FHBPJNFZKRRFIV-UHFFFAOYSA-N 0 0 175.195 0.459 50 0 ACAARN Cn1nccc1-c1nnc(N)o1 36657655 169066708 /nfs/dbraw/zinc/06/67/08/169066708.db2.gz NSDYZEMIJHVYLH-UHFFFAOYSA-N 0 0 165.156 0.052 50 0 in-vitro ACAARN Cn1nccc(Br)c1=O 168079220 169066741 /nfs/dbraw/zinc/06/67/41/169066741.db2.gz JWRULNZEKRNJMR-UHFFFAOYSA-N 0 0 189.012 0.543 50 0 ACAARN Cn1ncc2cncnc21 1718409 169066764 /nfs/dbraw/zinc/06/67/64/169066764.db2.gz MCLXGVNIBMHMNS-UHFFFAOYSA-N 0 0 134.142 0.363 50 0 ACAARN Cn1nccc1-c1cc[nH]n1 12394551 169066807 /nfs/dbraw/zinc/06/68/07/169066807.db2.gz SMCLTXSMCNJKEU-UHFFFAOYSA-N 0 0 148.169 0.810 50 0 ACAARN Cn1ncc2cccnc21 3852697 169066825 /nfs/dbraw/zinc/06/68/25/169066825.db2.gz 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/nfs/dbraw/zinc/06/77/15/169067715.db2.gz XNOKKVKWKXGWRG-UHFFFAOYSA-N 0 0 181.117 0.326 50 0 ACAARN Cn1nccc1[C@H]1COCCN1 82852959 169067842 /nfs/dbraw/zinc/06/78/42/169067842.db2.gz PAFUQVUJVMLGAV-SSDOTTSWSA-N 0 0 167.212 0.081 50 0 ACAARN Cn1ncnc1C(=O)C1CC1 19091730 169067882 /nfs/dbraw/zinc/06/78/82/169067882.db2.gz LRDUGCRNSYHVGW-UHFFFAOYSA-N 0 0 151.169 0.408 50 0 in-vitro ACAARN Cn1nnc(-c2ccc(O)cc2)n1 20120436 169067887 /nfs/dbraw/zinc/06/78/87/169067887.db2.gz DHVYVFDSGOTDPA-UHFFFAOYSA-N 0 0 176.179 0.583 50 0 ACAARN Cn1ncnc1Br 6072287 169067936 /nfs/dbraw/zinc/06/79/36/169067936.db2.gz ZYLIOXAULQKGII-UHFFFAOYSA-N 0 0 161.990 0.578 50 0 in-vitro ACAARN Cn1ncnc1-c1ccnc(Cl)n1 36719724 169067981 /nfs/dbraw/zinc/06/79/81/169067981.db2.gz HDWCFVNYZYORDT-UHFFFAOYSA-N 0 0 195.613 0.926 50 0 ACAARN Cn1[nH]ccc1=O 100003566 169068063 /nfs/dbraw/zinc/06/80/63/169068063.db2.gz CMXOTACIOGGSNH-UHFFFAOYSA-N 0 0 98.105 0.126 50 0 in-vitro ACAARN Cn1ncnc1Cl 6072288 169068071 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1734074 169069115 /nfs/dbraw/zinc/06/91/15/169069115.db2.gz QSESSKWYDOHYAW-UHFFFAOYSA-N 0 0 148.169 0.551 50 0 in-vitro ACAARN Cn1nnc2ccccc2c1=O 1714671 169069130 /nfs/dbraw/zinc/06/91/30/169069130.db2.gz AULPOPGFJIOHMZ-UHFFFAOYSA-N 0 0 161.164 0.329 50 0 ACAARN Cn1nnc2c(N)cccc21 32189614 169069325 /nfs/dbraw/zinc/06/93/25/169069325.db2.gz YQOPKUFXAXHGRJ-UHFFFAOYSA-N 0 0 148.169 0.551 50 0 in-vitro ACAARN Cn1nnc2ccccc21 405132 169069357 /nfs/dbraw/zinc/06/93/57/169069357.db2.gz HXQHRUJXQJEGER-UHFFFAOYSA-N 0 0 133.154 0.968 50 0 ACAARN Cn1nnc2cc(C=O)ccc21 158985 169069434 /nfs/dbraw/zinc/06/94/34/169069434.db2.gz IPVPVOVAJDRRAK-UHFFFAOYSA-N 0 0 161.164 0.781 50 0 in-vitro ACAARN Cn1nnnc1-c1ccc(N)cc1 41638613 169069442 /nfs/dbraw/zinc/06/94/42/169069442.db2.gz SKVMRLXRFMCIFD-UHFFFAOYSA-N 0 0 175.195 0.459 50 0 in-vitro ACAARN Cn1nnn(-c2cccs2)c1=O 40024919 169069539 /nfs/dbraw/zinc/06/95/39/169069539.db2.gz PKNSQPUIXRAAPJ-UHFFFAOYSA-N 0 0 182.208 0.028 50 0 ACAARN Cn1nnc2ccc(C=O)cc21 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/nfs/dbraw/zinc/10/70/34/169107034.db2.gz DRYYOLGDWVJUCL-UHFFFAOYSA-N 0 0 120.115 0.370 50 0 in-vitro ACAARN N#CNc1cccc(-n2cnnn2)c1 3163358 169107067 /nfs/dbraw/zinc/10/70/67/169107067.db2.gz WTHIAUCZKUOLHQ-UHFFFAOYSA-N 0 0 186.178 0.555 50 0 ACAARN N#CNC1=N[C@@H]2CCCC[C@@H]2N1 12363283 169107138 /nfs/dbraw/zinc/10/71/38/169107138.db2.gz KHSKXRQTWRESBU-KNVOCYPGSA-N 0 0 164.212 0.327 50 0 ACAARN N=C(N=O)C1=CCC=CN1 12505254 169132353 /nfs/dbraw/zinc/13/23/53/169132353.db2.gz NJNUYQDYGLUAAG-WAYWQWQTSA-N 0 0 137.142 0.554 50 0 ACAARN NNc1ccnc2ccccc12 2564381 169134562 /nfs/dbraw/zinc/13/45/62/169134562.db2.gz MYGFXCLXHGITIQ-UHFFFAOYSA-N 0 0 159.192 0.942 50 0 in-vitro ACAARN N1SNSNSNS1 245229464 169135448 /nfs/dbraw/zinc/13/54/48/169135448.db2.gz YIQZHKDHKHROLE-UHFFFAOYSA-N 0 0 188.328 0.611 50 0 ACAARN N=C(N)C(F)F 15442839 169135767 /nfs/dbraw/zinc/13/57/67/169135767.db2.gz RBTHHWTYEDYOBS-UHFFFAOYSA-N 0 0 94.064 0.187 50 0 ACAARN NC(N)=CC(=O)N1CCCCC1 1442794 169136261 /nfs/dbraw/zinc/13/62/61/169136261.db2.gz BMCGMTFNMYJGEE-UHFFFAOYSA-N 0 0 169.228 0.325 50 0 ACAARN N=C(N)C(F)(F)F 4290130 169136758 /nfs/dbraw/zinc/13/67/58/169136758.db2.gz NITMACBPVVUGOJ-UHFFFAOYSA-N 0 0 112.054 0.485 50 0 in-vitro ACAARN NC(=[NH2+])NCCCCCC(=O)[O-] 1727046 169137332 /nfs/dbraw/zinc/13/73/32/169137332.db2.gz NSDYIDKTTPXCRH-UHFFFAOYSA-N 0 0 173.216 0.114 50 0 in-vitro ACAARN NC(=[NH2+])NC[C@H]1CC[C@H](C(=O)[O-])CC1 250518468 169137583 /nfs/dbraw/zinc/13/75/83/169137583.db2.gz JBRMEFWJFBHUKG-LJGSYFOKSA-N 0 0 199.254 0.360 50 0 ACAARN NC(=[NH2+])NCc1ccc(C(=O)[O-])cc1 3597283 169138251 /nfs/dbraw/zinc/13/82/51/169138251.db2.gz ZWKIKIJKGFTAAM-UHFFFAOYSA-N 0 0 193.206 0.368 50 0 in-vitro ACAARN NC(=[NH2+])SCCC(=O)[O-] 19818588 169138857 /nfs/dbraw/zinc/13/88/57/169138857.db2.gz ICCLGNPZARKJKF-UHFFFAOYSA-N 0 0 148.187 0.088 50 0 ACAARN NC(=[NH2+])S/C=C\C(=O)[O-] 28235660 169138923 /nfs/dbraw/zinc/13/89/23/169138923.db2.gz QEYNZJBVNYDZKZ-UPHRSURJSA-N 0 0 146.171 0.211 50 0 in-vitro ACAARN NC(=[NH2+])c1cc(C(=O)[O-])ccn1 95883927 169138991 /nfs/dbraw/zinc/13/89/91/169138991.db2.gz LWIGCXBKYOPQID-UHFFFAOYSA-N 0 0 165.152 0.064 50 0 in-vitro ACAARN NC(=[NH2+])SCCCCC(=O)[O-] 20624585 169139528 /nfs/dbraw/zinc/13/95/28/169139528.db2.gz YZEHAVRWLYFFHD-UHFFFAOYSA-N 0 0 176.241 0.868 50 0 ACAARN NC(=[NH2+])c1cc(O)cc(O)c1 34925599 169139648 /nfs/dbraw/zinc/13/96/48/169139648.db2.gz LXCMFWXRKJJBDY-UHFFFAOYSA-N 0 0 152.153 0.382 50 0 in-vitro ACAARN NC(=[NH2+])c1ccc(C(=O)[O-])cc1 4202339 169139798 /nfs/dbraw/zinc/13/97/98/169139798.db2.gz OPMDVIDBSGETBB-UHFFFAOYSA-N 0 0 164.164 0.669 50 0 in-vitro ACAARN NC(=[NH2+])Nc1ccc(C(=O)[O-])cc1 155851 169140239 /nfs/dbraw/zinc/14/02/39/169140239.db2.gz SXTSBZBQQRIYCU-UHFFFAOYSA-N 0 0 179.179 0.690 50 0 biogenic,in-vivo ACAARN [NH2+]=C(NCC(=O)[O-])c1ccccc1 167412 169140876 /nfs/dbraw/zinc/14/08/76/169140876.db2.gz ZDTNJTKQGYFSCI-UHFFFAOYSA-N 0 0 178.191 0.686 50 0 in-vitro ACAARN N=C(N)c1ncc(F)cc1F 38391966 169140915 /nfs/dbraw/zinc/14/09/15/169140915.db2.gz DUKJVWUITYUNPT-UHFFFAOYSA-N 0 0 157.123 0.644 50 0 in-vitro ACAARN NC(=[NH2+])c1ccccc1C(=O)[O-] 1436016 169140975 /nfs/dbraw/zinc/14/09/75/169140975.db2.gz VOOKAZPDXSWCPJ-UHFFFAOYSA-N 0 0 164.164 0.669 50 0 ACAARN N=C(N)c1ccco1 19907 169141063 /nfs/dbraw/zinc/14/10/63/169141063.db2.gz FUVVSNUVSKUJAS-UHFFFAOYSA-N 0 0 110.116 0.564 50 0 ACAARN NC(=[NH2+])c1ccc(CC(=O)[O-])cc1 2599210 169141151 /nfs/dbraw/zinc/14/11/51/169141151.db2.gz SSGFEOFDJDCDCI-UHFFFAOYSA-N 0 0 178.191 0.598 50 0 in-vitro ACAARN N=C(N)c1nccs1 39134688 169141285 /nfs/dbraw/zinc/14/12/85/169141285.db2.gz LKSRVNUPZNSFTE-UHFFFAOYSA-N 0 0 127.172 0.427 50 0 in-vitro ACAARN N=C(N)c1cncs1 39134449 169141589 /nfs/dbraw/zinc/14/15/89/169141589.db2.gz CENALTKWKHZDJV-UHFFFAOYSA-N 0 0 127.172 0.427 50 0 in-vitro ACAARN NC(=[NH2+])c1cccc(C(=O)[O-])c1 4202678 169141642 /nfs/dbraw/zinc/14/16/42/169141642.db2.gz WPNGNBVDEYRVGT-UHFFFAOYSA-N 0 0 164.164 0.669 50 0 ACAARN NC(=[NH2+])c1ccccc1[O-] 1439356 169141921 /nfs/dbraw/zinc/14/19/21/169141921.db2.gz IYELGEUXPAPULN-UHFFFAOYSA-N 0 0 136.154 0.676 50 0 ACAARN N=C(N)c1ncccc1F 34553100 169141957 /nfs/dbraw/zinc/14/19/57/169141957.db2.gz NKXKHBOEMZSALY-UHFFFAOYSA-N 0 0 139.133 0.505 50 0 in-vitro ACAARN Nc1cc(=O)nc2scnn12 103134586 169142327 /nfs/dbraw/zinc/14/23/27/169142327.db2.gz XPPDIEOLTQURJH-UHFFFAOYSA-N 0 0 168.181 0.242 50 0 ACAARN N=C1C(=O)OC[C@H]1c1ccccc1N 4649579 169142371 /nfs/dbraw/zinc/14/23/71/169142371.db2.gz XXFOWDYSGUHTLG-ZETCQYMHSA-N 0 0 190.202 0.929 50 0 ACAARN NC(=O)C(N)=NNc1ccccc1 580938 169142715 /nfs/dbraw/zinc/14/27/15/169142715.db2.gz KJHCSJNSNZJABT-UHFFFAOYSA-N 0 0 178.195 0.066 50 0 ACAARN N=C1C(=O)Nc2c1cccc2C(N)=O 68561912 169142754 /nfs/dbraw/zinc/14/27/54/169142754.db2.gz KMSPLPUIYYYTSB-UHFFFAOYSA-N 0 0 189.174 0.105 50 0 ACAARN N=C(NO)c1cccnc1F 75848106 169142877 /nfs/dbraw/zinc/14/28/77/169142877.db2.gz ADNYHJNVCUXQJU-UHFFFAOYSA-N 0 0 155.132 0.525 50 0 ACAARN NC(=O)c1cocn1 66352180 169142894 /nfs/dbraw/zinc/14/28/94/169142894.db2.gz VAELWSLNTRVXQS-UHFFFAOYSA-N 0 0 112.088 0.558 50 0 in-vitro ACAARN N=C(NO)c1ncccc1F 39088628 169143145 /nfs/dbraw/zinc/14/31/45/169143145.db2.gz METJYNQWGHRJQF-UHFFFAOYSA-N 0 0 155.132 0.525 50 0 ACAARN NC(=O)c1cnccn1 2005 169143158 /nfs/dbraw/zinc/14/31/58/169143158.db2.gz IPEHBUMCGVEMRF-UHFFFAOYSA-N 0 0 123.115 0.360 50 0 fda,metabolite ACAARN N=C1C(=O)OC[C@@H]1c1ccccc1N 4649580 169143366 /nfs/dbraw/zinc/14/33/66/169143366.db2.gz XXFOWDYSGUHTLG-SSDOTTSWSA-N 0 0 190.202 0.929 50 0 ACAARN N=NC(N)NCc1ccc(F)cc1 5010863 169143534 /nfs/dbraw/zinc/14/35/34/169143534.db2.gz JNMXCLUKTDCXES-UHFFFAOYSA-N 0 0 182.202 0.313 50 0 ACAARN N=C(c1ncc[nH]1)c1ncc[nH]1 85210662 169143584 /nfs/dbraw/zinc/14/35/84/169143584.db2.gz VIQUAPUEGBDMKH-UHFFFAOYSA-N 0 0 161.168 0.549 50 0 ACAARN [NH2+]=C(NO)c1ccncc1 436634 169143682 /nfs/dbraw/zinc/14/36/82/169143682.db2.gz ZUUATXHRJFHSGO-UHFFFAOYSA-N 0 0 137.142 0.386 50 0 in-vitro ACAARN NC1=[NH+]C(=S)[N-][C@H](c2ccc[nH]2)N1 34926993 169143952 /nfs/dbraw/zinc/14/39/52/169143952.db2.gz WOLSVKAFQZNQPE-RXMQYKEDSA-N 0 0 195.251 0.015 50 0 ACAARN [NH2+]=C1CCCN1CC(=O)[O-] 36455651 169143954 /nfs/dbraw/zinc/14/39/54/169143954.db2.gz QSMIRUXCDJJKMI-UHFFFAOYSA-N 0 0 142.158 0.144 50 0 in-vitro ACAARN N=S1(=O)CCCC1 95929129 169143961 /nfs/dbraw/zinc/14/39/61/169143961.db2.gz NMBDLXYCYHEBDJ-UHFFFAOYSA-N 0 0 119.189 0.827 50 0 in-vitro ACAARN N=C1c2ccsc2NC(=O)CN1O 4419516 169143963 /nfs/dbraw/zinc/14/39/63/169143963.db2.gz CEZSDDLGILLWNP-UHFFFAOYSA-N 0 0 197.219 0.717 50 0 ACAARN [NH2+]=C1SCCN1CC(=O)[O-] 12954188 169143975 /nfs/dbraw/zinc/14/39/75/169143975.db2.gz QLTLFBGKRUADQF-UHFFFAOYSA-N 0 0 160.198 0.055 50 0 ACAARN N=C1N=NCCCCCN=N1 67351081 169144021 /nfs/dbraw/zinc/14/40/21/169144021.db2.gz UJEKIHYLUFSMRH-KBXRYBNXSA-N 0 0 153.189 0.256 50 0 ACAARN N=CNc1scc2c1C(=O)NC2=O 71405436 169144048 /nfs/dbraw/zinc/14/40/48/169144048.db2.gz WNEUBVSLGZACGP-UHFFFAOYSA-N 0 0 195.203 0.651 50 0 ACAARN N=C1NC(=N)c2ccccc21 388558 169144120 /nfs/dbraw/zinc/14/41/20/169144120.db2.gz RZVCEPSDYHAHLX-UHFFFAOYSA-N 0 0 145.165 0.941 50 0 in-vitro ACAARN Nc1c2ccccc2nc(=S)n1N 101276279 169144206 /nfs/dbraw/zinc/14/42/06/169144206.db2.gz FKFDWNGCNQVMRB-UHFFFAOYSA-N 0 0 192.247 0.892 50 0 ACAARN Nc1c2cnnc-2nc2n1CCCC2 100025387 169144247 /nfs/dbraw/zinc/14/42/47/169144247.db2.gz AHRTUSJRWWMLSV-UHFFFAOYSA-N 0 0 189.222 0.575 50 0 ACAARN NC1=[NH+]C(=S)[N-][C@H](c2ccco2)N1 34926957 169144335 /nfs/dbraw/zinc/14/43/35/169144335.db2.gz RDNQVJORYAHZNC-RXMQYKEDSA-N 0 0 196.235 0.280 50 0 ACAARN Nc1c2c(nc3ncnn13)CCC2 105893472 169144481 /nfs/dbraw/zinc/14/44/81/169144481.db2.gz NSWOUYAYIOGQJC-UHFFFAOYSA-N 0 0 175.195 0.026 50 0 ACAARN N=S1(=O)CCOCC1 66322763 169144615 /nfs/dbraw/zinc/14/46/15/169144615.db2.gz UGKYIHYYWHSBPK-UHFFFAOYSA-N 0 0 135.188 0.063 50 0 ACAARN NC1=[NH+]C(=S)[N-][C@@H](c2ccco2)N1 34926956 169144707 /nfs/dbraw/zinc/14/47/07/169144707.db2.gz RDNQVJORYAHZNC-YFKPBYRVSA-N 0 0 196.235 0.280 50 0 ACAARN Nc1csc(N)n1 12359944 169145104 /nfs/dbraw/zinc/14/51/04/169145104.db2.gz ZDDYEEAGRWEWJX-UHFFFAOYSA-N 0 0 115.161 0.025 50 0 ACAARN NC1=NC(=O)NC12CCCC2 72314407 169145322 /nfs/dbraw/zinc/14/53/22/169145322.db2.gz DIUVPYHADIHUPG-UHFFFAOYSA-N 0 0 153.185 0.589 50 0 in-vitro ACAARN N=C1NC(=N)SCS1 5624795 169145455 /nfs/dbraw/zinc/14/54/55/169145455.db2.gz GZSWSZUZJFCFHF-UHFFFAOYSA-N 0 0 147.228 0.673 50 0 ACAARN NC1=[NH+]C(=S)[N-][C@@H](c2ccc[nH]2)N1 34926992 169145466 /nfs/dbraw/zinc/14/54/66/169145466.db2.gz WOLSVKAFQZNQPE-YFKPBYRVSA-N 0 0 195.251 0.015 50 0 ACAARN N=c1nc2ccccn2s1 82408131 169145505 /nfs/dbraw/zinc/14/55/05/169145505.db2.gz HSQPLVPMUWGAFB-UHFFFAOYSA-N 0 0 151.194 0.875 50 0 in-vitro ACAARN Nc1nc(=S)ss1 4710251 169145513 /nfs/dbraw/zinc/14/55/13/169145513.db2.gz YWZHEXZIISFIDA-UHFFFAOYSA-N 0 0 150.253 0.973 50 0 in-vitro ACAARN NC(=O)/C=C\c1ccc2c(c1)OCO2 14591337 169145726 /nfs/dbraw/zinc/14/57/26/169145726.db2.gz MUUVUPIRNSULQW-RQOWECAXSA-N 0 0 191.186 0.914 50 0 ACAARN NC(=O)C(=O)Nc1ccccc1Cl 3112494 169145782 /nfs/dbraw/zinc/14/57/82/169145782.db2.gz GRCLJSGAHGXXPB-UHFFFAOYSA-N 0 0 198.609 0.764 50 0 ACAARN NC(=O)C(Cl)(Cl)Cl 3846891 169145889 /nfs/dbraw/zinc/14/58/89/169145889.db2.gz UPQQXPKAYZYUKO-UHFFFAOYSA-N 0 0 162.403 0.842 50 0 in-vitro ACAARN NC(=O)C(=O)Nc1ccc(F)cc1 4525690 169145931 /nfs/dbraw/zinc/14/59/31/169145931.db2.gz SYKIPTLPVIMPBS-UHFFFAOYSA-N 0 0 182.154 0.250 50 0 ACAARN NC(=O)/C=C/C(F)(F)F 2556478 169145957 /nfs/dbraw/zinc/14/59/57/169145957.db2.gz UUJWVXVMQOGZID-OWOJBTEDSA-N 0 0 139.076 0.590 50 0 in-vitro ACAARN NC(=O)C(=O)c1c[nH]c2ccccc12 4532554 169145994 /nfs/dbraw/zinc/14/59/94/169145994.db2.gz AWMLDBKLOPNOAR-UHFFFAOYSA-N 0 0 188.186 0.836 50 0 ACAARN NC(=O)/C=C/c1cccnc1 16954992 169146009 /nfs/dbraw/zinc/14/60/09/169146009.db2.gz SAUZERSNFCTTSP-ONEGZZNKSA-N 0 0 148.165 0.580 50 0 in-vitro ACAARN NC(=O)C(F)(F)F 3861120 169146080 /nfs/dbraw/zinc/14/60/80/169146080.db2.gz NRKYWOKHZRQRJR-UHFFFAOYSA-N 0 0 113.038 0.034 50 0 in-vitro ACAARN NC(=O)/C=C/c1ccco1 334831 169146090 /nfs/dbraw/zinc/14/60/90/169146090.db2.gz XSVYCXHKWNFZLL-ONEGZZNKSA-N 0 0 137.138 0.778 50 0 ACAARN NC(=O)C(F)(F)Cl 3880139 169146120 /nfs/dbraw/zinc/14/61/20/169146120.db2.gz PSAKKOKLSDIKEK-UHFFFAOYSA-N 0 0 129.493 0.303 50 0 ACAARN NC(=O)/C=C\c1ccco1 16892204 169146155 /nfs/dbraw/zinc/14/61/55/169146155.db2.gz XSVYCXHKWNFZLL-ARJAWSKDSA-N 0 0 137.138 0.778 50 0 ACAARN NC(=O)C(=O)Nc1ccccc1 3072894 169146212 /nfs/dbraw/zinc/14/62/12/169146212.db2.gz KWKRTNFTBCZAGB-UHFFFAOYSA-N 0 0 164.164 0.110 50 0 ACAARN NC(=O)/C(=C\c1ccco1)C(N)=S 544618 169146213 /nfs/dbraw/zinc/14/62/13/169146213.db2.gz HFTVKVQEKQYCRE-GQCTYLIASA-N 0 0 196.231 0.434 50 0 ACAARN NC(=O)/C=C1\OC(=O)c2ccccc21 12341694 169146216 /nfs/dbraw/zinc/14/62/16/169146216.db2.gz QXUZRWMXFKNCBG-YVMONPNESA-N 0 0 189.170 0.683 50 0 ACAARN NC(=O)C(=O)Nc1ccccc1F 3072950 169146263 /nfs/dbraw/zinc/14/62/63/169146263.db2.gz OERIKRAITKEXRH-UHFFFAOYSA-N 0 0 182.154 0.250 50 0 ACAARN NC(=O)/C=C/C(=O)Nc1ccccc1 241917 169146326 /nfs/dbraw/zinc/14/63/26/169146326.db2.gz ODGJJMUVZXDCFG-VOTSOKGWSA-N 0 0 190.202 0.667 50 0 ACAARN NC(=O)C(=O)Nc1ccc(Cl)cc1 2892173 169146349 /nfs/dbraw/zinc/14/63/49/169146349.db2.gz XWSZTCFIXPIDNL-UHFFFAOYSA-N 0 0 198.609 0.764 50 0 ACAARN NC(=O)C(F)(F)C(F)F 2149987 169146433 /nfs/dbraw/zinc/14/64/33/169146433.db2.gz WJNHHTXAWAPICM-UHFFFAOYSA-N 0 0 145.055 0.372 50 0 ACAARN NC(=O)/C(=C/c1ccco1)C(N)=S 13635699 169146460 /nfs/dbraw/zinc/14/64/60/169146460.db2.gz HFTVKVQEKQYCRE-XQRVVYSFSA-N 0 0 196.231 0.434 50 0 ACAARN NC(=O)C(F)(F)Br 4566219 169146471 /nfs/dbraw/zinc/14/64/71/169146471.db2.gz BIWAMAZWCUQBBR-UHFFFAOYSA-N 0 0 173.944 0.459 50 0 in-vitro ACAARN NC(=O)C1(Br)CC1 91297345 169146476 /nfs/dbraw/zinc/14/64/76/169146476.db2.gz RZWDXSFZQLTCTN-UHFFFAOYSA-N 0 0 164.002 0.399 50 0 in-vitro ACAARN NC(=O)/C=C/c1ccc(O)cc1 20216329 169146494 /nfs/dbraw/zinc/14/64/94/169146494.db2.gz DSMLJOHWFORNLY-ZZXKWVIFSA-N 0 0 163.176 0.891 50 0 biogenic ACAARN NC(=O)/C=C\C(=O)Nc1ccccc1 33246352 169146505 /nfs/dbraw/zinc/14/65/05/169146505.db2.gz ODGJJMUVZXDCFG-SREVYHEPSA-N 0 0 190.202 0.667 50 0 ACAARN NC(=O)C(=S)Nc1ccccc1 4358287 169146616 /nfs/dbraw/zinc/14/66/16/169146616.db2.gz OXZFBJIZFIIAKX-UHFFFAOYSA-N 0 0 180.232 0.911 50 0 ACAARN NC(=O)/C=C\C(F)(F)F 33374098 169146631 /nfs/dbraw/zinc/14/66/31/169146631.db2.gz UUJWVXVMQOGZID-UPHRSURJSA-N 0 0 139.076 0.590 50 0 in-vitro ACAARN NC(=O)C(F)(F)C(F)(F)F 5177760 169146642 /nfs/dbraw/zinc/14/66/42/169146642.db2.gz KQTOYEUYHXUEDB-UHFFFAOYSA-N 0 0 163.045 0.669 50 0 ACAARN NC(=O)/C=C/c1ccc2c(c1)OCO2 2735038 169146654 /nfs/dbraw/zinc/14/66/54/169146654.db2.gz MUUVUPIRNSULQW-DUXPYHPUSA-N 0 0 191.186 0.914 50 0 ACAARN NC(=O)/C=C\c1ccc(O)cc1 85475807 169146685 /nfs/dbraw/zinc/14/66/85/169146685.db2.gz DSMLJOHWFORNLY-UTCJRWHESA-N 0 0 163.176 0.891 50 0 biogenic ACAARN NC(=O)/C=C\c1cccnc1 5052967 169146703 /nfs/dbraw/zinc/14/67/03/169146703.db2.gz SAUZERSNFCTTSP-ARJAWSKDSA-N 0 0 148.165 0.580 50 0 in-vitro ACAARN NC(=O)/C=C1/OC(=O)c2ccccc21 33319455 169146738 /nfs/dbraw/zinc/14/67/38/169146738.db2.gz QXUZRWMXFKNCBG-VMPITWQZSA-N 0 0 189.170 0.683 50 0 ACAARN NC(=O)/C=C/Cl 5282285 169147037 /nfs/dbraw/zinc/14/70/37/169147037.db2.gz GDVYZGMAXSNLGM-OWOJBTEDSA-N 0 0 105.524 0.224 50 0 ACAARN NC(=O)C=C1CCCC1 72272733 169147252 /nfs/dbraw/zinc/14/72/52/169147252.db2.gz WHHZGEHQZABNDM-UHFFFAOYSA-N 0 0 125.171 0.972 50 0 in-vitro ACAARN NC(=O)CC1CCOCC1 86014430 169147297 /nfs/dbraw/zinc/14/72/97/169147297.db2.gz IIPOZVLOXPIXKG-UHFFFAOYSA-N 0 0 143.186 0.288 50 0 in-vitro ACAARN NC(=O)C1CC=CC1 15021095 169147475 /nfs/dbraw/zinc/14/74/75/169147475.db2.gz XVPVECZALBQBJX-UHFFFAOYSA-N 0 0 111.144 0.438 50 0 in-vitro ACAARN NC(=O)C12CC3C[C@H]1[C@H]2C3 4558273 169147495 /nfs/dbraw/zinc/14/74/95/169147495.db2.gz ARRMFGCGCHTSDF-UHIJFOHLSA-N 0 0 137.182 0.518 50 0 ACAARN NC(=O)C1=COCCC1 72242364 169147565 /nfs/dbraw/zinc/14/75/65/169147565.db2.gz GWDODVJRGDJKMA-UHFFFAOYSA-N 0 0 127.143 0.166 50 0 ACAARN NC(=O)C1CCCC1 1747068 169147573 /nfs/dbraw/zinc/14/75/73/169147573.db2.gz XRLDSWLMHUQECH-UHFFFAOYSA-N 0 0 113.160 0.662 50 0 in-vitro ACAARN NC(=O)C12CC3C[C@@H](C1)C(=O)[C@H](C3)C2 12341309 169147578 /nfs/dbraw/zinc/14/75/78/169147578.db2.gz WBKQGUVLWVPHQU-ZGNHZNFISA-N 0 0 193.246 0.867 50 0 ACAARN NC(=O)C1CC(F)(F)C1 38362835 169147580 /nfs/dbraw/zinc/14/75/80/169147580.db2.gz VGWXCRGEZCMEJU-UHFFFAOYSA-N 0 0 135.113 0.517 50 0 ACAARN NC(=O)CC1CC1 34638606 169147760 /nfs/dbraw/zinc/14/77/60/169147760.db2.gz JBSLANHIBKBQGE-UHFFFAOYSA-N 0 0 99.133 0.272 50 0 ACAARN NC(=O)C1CCC2(CC1)OCCO2 40539595 169147785 /nfs/dbraw/zinc/14/77/85/169147785.db2.gz XAUSCVBYCQIOBZ-UHFFFAOYSA-N 0 0 185.223 0.405 50 0 ACAARN NC(=O)C1CCN(C(=O)C2CC2)CC1 22251109 169147831 /nfs/dbraw/zinc/14/78/31/169147831.db2.gz CIVUVCUPZGVLIW-UHFFFAOYSA-N 0 0 196.250 0.120 50 0 in-vitro ACAARN NC(=O)CCC(F)(F)F 1087702 169147865 /nfs/dbraw/zinc/14/78/65/169147865.db2.gz RRIHBAAFBONJDL-UHFFFAOYSA-N 0 0 141.092 0.814 50 0 in-vitro ACAARN NC(=O)CC1(CC(N)=O)CCCCC1 21986575 169147871 /nfs/dbraw/zinc/14/78/71/169147871.db2.gz SXWAXFXBDRFFLU-UHFFFAOYSA-N 0 0 198.266 0.688 50 0 ACAARN NC(=O)CCCCCO 27998029 169147953 /nfs/dbraw/zinc/14/79/53/169147953.db2.gz DEYMOQSHMQAAFX-UHFFFAOYSA-N 0 0 131.175 0.024 50 0 ACAARN NC(=O)C1Cc2ccccc2C1 13510208 169148158 /nfs/dbraw/zinc/14/81/58/169148158.db2.gz LDUHQKWPUVJJPU-UHFFFAOYSA-N 0 0 161.204 0.887 50 0 ACAARN NC(=O)CCCCCCCC(N)=O 1621154 169148241 /nfs/dbraw/zinc/14/82/41/169148241.db2.gz FJXWKBZRTWEWBJ-UHFFFAOYSA-N 0 0 186.255 0.688 50 0 ACAARN NC(=O)C1(c2cccc(N)c2)CC1 147503765 169148243 /nfs/dbraw/zinc/14/82/43/169148243.db2.gz YQCJLPQSTQGHAH-UHFFFAOYSA-N 0 0 176.219 0.786 50 0 ACAARN NC(=O)C1CCC(=O)CC1 39063978 169148252 /nfs/dbraw/zinc/14/82/52/169148252.db2.gz ACLDPFULPGCZMG-UHFFFAOYSA-N 0 0 141.170 0.231 50 0 in-vitro ACAARN NC(=O)C1(O)Cc2ccccc2C1 39318233 169148257 /nfs/dbraw/zinc/14/82/57/169148257.db2.gz MYIZSGVUGGHXPP-UHFFFAOYSA-N 0 0 177.203 0.002 50 0 in-vitro ACAARN NC(=O)C1=Cc2ccccc2OC1 2023861 169148270 /nfs/dbraw/zinc/14/82/70/169148270.db2.gz UVEVMKODWDQIAN-UHFFFAOYSA-N 0 0 175.187 0.948 50 0 ACAARN NC(=O)C1CCC(O)CC1 39064310 169148272 /nfs/dbraw/zinc/14/82/72/169148272.db2.gz UCUHQXIAXJMZRI-UHFFFAOYSA-N 0 0 143.186 0.023 50 0 in-vitro ACAARN NC(=O)C1CCC1 1090536 169148274 /nfs/dbraw/zinc/14/82/74/169148274.db2.gz MFNYBOWJWGPXFM-UHFFFAOYSA-N 0 0 99.133 0.272 50 0 in-vitro ACAARN NC(=O)C1(O)CCCCC1 1594461 169148279 /nfs/dbraw/zinc/14/82/79/169148279.db2.gz VVKGXYAEUDTYLC-UHFFFAOYSA-N 0 0 143.186 0.167 50 0 ACAARN NC(=O)CC(F)(F)F 36379657 169148357 /nfs/dbraw/zinc/14/83/57/169148357.db2.gz MZBSJLAGBUNNLH-UHFFFAOYSA-N 0 0 127.065 0.424 50 0 in-vitro ACAARN NC(=O)CCNc1ccccc1N 5799720 169148631 /nfs/dbraw/zinc/14/86/31/169148631.db2.gz BSKMDCVAWQEZRV-UHFFFAOYSA-N 0 0 179.223 0.556 50 0 in-vitro ACAARN NC(=O)CCc1ccc2c(c1)OCO2 34407696 169148636 /nfs/dbraw/zinc/14/86/36/169148636.db2.gz WCEYZMWVZAQEPJ-UHFFFAOYSA-N 0 0 193.202 0.833 50 0 ACAARN NC(=O)CCNc1ccccc1 7784460 169149044 /nfs/dbraw/zinc/14/90/44/169149044.db2.gz BNXCBLMAWSXTKD-UHFFFAOYSA-N 0 0 164.208 0.974 50 0 in-vitro ACAARN NC(=O)CCc1ccccc1O 1433352 169149076 /nfs/dbraw/zinc/14/90/76/169149076.db2.gz LDJLLJYEHWTXLF-UHFFFAOYSA-N 0 0 165.192 0.810 50 0 ACAARN NC(=O)CCc1cccnc1 5331410 169149096 /nfs/dbraw/zinc/14/90/96/169149096.db2.gz AHZYDHMFNHSEHU-UHFFFAOYSA-N 0 0 150.181 0.500 50 0 ACAARN NC(=O)CCSc1ncccn1 9515825 169149504 /nfs/dbraw/zinc/14/95/04/169149504.db2.gz UYRVNYNSMFLHTI-UHFFFAOYSA-N 0 0 183.236 0.444 50 0 ACAARN NC(=O)CCOc1ccccc1N 32625241 169149519 /nfs/dbraw/zinc/14/95/19/169149519.db2.gz BLPOLKPPEJBOIL-UHFFFAOYSA-N 0 0 180.207 0.523 50 0 in-vitro ACAARN NC(=O)CCc1ccc(O)cc1 2556352 169149580 /nfs/dbraw/zinc/14/95/80/169149580.db2.gz OEHZEBOCZWCVMK-UHFFFAOYSA-N 0 0 165.192 0.810 50 0 in-vitro ACAARN NC(=O)CCOc1ccccc1 32016282 169149729 /nfs/dbraw/zinc/14/97/29/169149729.db2.gz JUJFUNIPPVHBID-UHFFFAOYSA-N 0 0 165.192 0.941 50 0 ACAARN NC(=O)CCc1csc(N)n1 26423713 169149798 /nfs/dbraw/zinc/14/97/98/169149798.db2.gz TXUKUMHELBQYCI-UHFFFAOYSA-N 0 0 171.225 0.143 50 0 in-vitro ACAARN NC(=O)CCn1cnc2ccccc21 203341 169149805 /nfs/dbraw/zinc/14/98/05/169149805.db2.gz UTOCMNYFMMLILL-UHFFFAOYSA-N 0 0 189.218 0.912 50 0 in-vitro ACAARN NC(=O)CCc1cc(Cl)no1 66442609 169149816 /nfs/dbraw/zinc/14/98/16/169149816.db2.gz GWNCFXTWACWKTR-UHFFFAOYSA-N 0 0 174.587 0.746 50 0 ACAARN NC(=O)CCOc1cccc(N)c1 36379852 169149856 /nfs/dbraw/zinc/14/98/56/169149856.db2.gz LMXQTCUHWPVFSA-UHFFFAOYSA-N 0 0 180.207 0.523 50 0 in-vitro ACAARN NC(=O)CCc1ccccc1N 37222732 169149861 /nfs/dbraw/zinc/14/98/61/169149861.db2.gz OPESWHVXZZKOFO-UHFFFAOYSA-N 0 0 164.208 0.687 50 0 ACAARN NC(=O)CCc1ccncc1 5332427 169150130 /nfs/dbraw/zinc/15/01/30/169150130.db2.gz FLDCAFAKYCVBLK-UHFFFAOYSA-N 0 0 150.181 0.500 50 0 ACAARN NC(=O)CNC(=O)NC1CCCCC1 395846 169150455 /nfs/dbraw/zinc/15/04/55/169150455.db2.gz GIKXYCCRULVNDY-UHFFFAOYSA-N 0 0 199.254 0.104 50 0 ACAARN NC(=O)CN1CCc2ccccc21 348424 169150954 /nfs/dbraw/zinc/15/09/54/169150954.db2.gz KKFKIGNHWQLFJE-UHFFFAOYSA-N 0 0 176.219 0.534 50 0 ACAARN NC(=O)CN1CCCCCCC1=O 42267806 169151311 /nfs/dbraw/zinc/15/13/11/169151311.db2.gz ODUYEWNBIKJJDC-UHFFFAOYSA-N 0 0 184.239 0.264 50 0 in-vitro ACAARN NC(=O)CCn1nnc2ccccc21 180627 169151448 /nfs/dbraw/zinc/15/14/48/169151448.db2.gz XQOLSTSARQVYIQ-UHFFFAOYSA-N 0 0 190.206 0.307 50 0 ACAARN NC(=O)CN1CCc2ccccc2C1 36092292 169152010 /nfs/dbraw/zinc/15/20/10/169152010.db2.gz BQRDVNDUCRMCNJ-UHFFFAOYSA-N 0 0 190.246 0.530 50 0 ACAARN NC(=O)COc1cccc(F)c1 12971352 169152486 /nfs/dbraw/zinc/15/24/86/169152486.db2.gz AEODCNSOCKJHJC-UHFFFAOYSA-N 0 0 169.155 0.690 50 0 ACAARN NC(=O)COc1ccccc1F 32942929 169152572 /nfs/dbraw/zinc/15/25/72/169152572.db2.gz WYJGZBWQDAMARI-UHFFFAOYSA-N 0 0 169.155 0.690 50 0 ACAARN NC(=O)CSc1ccc(N)cc1 16957761 169152928 /nfs/dbraw/zinc/15/29/28/169152928.db2.gz GYRKBGAALJLBNX-UHFFFAOYSA-N 0 0 182.248 0.846 50 0 ACAARN NC(=O)COc1ccccc1C=O 2578537 169152957 /nfs/dbraw/zinc/15/29/57/169152957.db2.gz JSODEWAZLVCBBV-UHFFFAOYSA-N 0 0 179.175 0.363 50 0 in-vitro ACAARN NC(=O)COC(=O)Cc1ccsc1 3315214 169152973 /nfs/dbraw/zinc/15/29/73/169152973.db2.gz KRQVXDPJUNZHHG-UHFFFAOYSA-N 0 0 199.231 0.319 50 0 ACAARN NC(=O)COc1cccc(O)c1 34962445 169152991 /nfs/dbraw/zinc/15/29/91/169152991.db2.gz IEOUNZNZDHSLMN-UHFFFAOYSA-N 0 0 167.164 0.256 50 0 in-vitro ACAARN NC(=O)CNc1ccccc1 9322539 169153112 /nfs/dbraw/zinc/15/31/12/169153112.db2.gz GXBRYTMUEZNYJT-UHFFFAOYSA-N 0 0 150.181 0.584 50 0 in-vitro ACAARN NC(=O)COc1ccc(F)cc1F 1732334 169153144 /nfs/dbraw/zinc/15/31/44/169153144.db2.gz ICSWDOWFZFZVFU-UHFFFAOYSA-N 0 0 187.145 0.829 50 0 ACAARN NC(=O)COc1ccccc1 123519 169153177 /nfs/dbraw/zinc/15/31/77/169153177.db2.gz AOPRXJXHLWYPQR-UHFFFAOYSA-N 0 0 151.165 0.551 50 0 in-vitro ACAARN NC(=O)COc1cccc(CO)c1 517072 169153195 /nfs/dbraw/zinc/15/31/95/169153195.db2.gz HGYFQDDMBPQMDM-UHFFFAOYSA-N 0 0 181.191 0.043 50 0 in-vitro ACAARN NC(=O)COC(=O)c1ccccc1 12924987 169153224 /nfs/dbraw/zinc/15/32/24/169153224.db2.gz HBEWADIWKZVJSD-UHFFFAOYSA-N 0 0 179.175 0.329 50 0 ACAARN NC(=O)COc1ccc(F)cc1 388990 169153246 /nfs/dbraw/zinc/15/32/46/169153246.db2.gz PNGGWQMSHKIEAF-UHFFFAOYSA-N 0 0 169.155 0.690 50 0 ACAARN NC(=O)COc1cccc(C=O)c1 9237520 169153271 /nfs/dbraw/zinc/15/32/71/169153271.db2.gz FRBBODVJAIQVJL-UHFFFAOYSA-N 0 0 179.175 0.363 50 0 ACAARN NC(=O)C[C@@H]1CCCCO1 83598434 169153282 /nfs/dbraw/zinc/15/32/82/169153282.db2.gz XULRXAPRWPCLBL-LURJTMIESA-N 0 0 143.186 0.431 50 0 in-vitro ACAARN NC(=O)C[C@@H]1OC(=O)c2ccccc21 526646 169153316 /nfs/dbraw/zinc/15/33/16/169153316.db2.gz CANMJMSLLJKLDN-QMMMGPOBSA-N 0 0 191.186 0.774 50 0 biogenic ACAARN NC(=O)CSc1ccccc1N 875196 169153320 /nfs/dbraw/zinc/15/33/20/169153320.db2.gz GRBIEJPSAPBNSK-UHFFFAOYSA-N 0 0 182.248 0.846 50 0 in-vitro ACAARN NC(=O)CNc1cccc(F)c1 20051091 169153340 /nfs/dbraw/zinc/15/33/40/169153340.db2.gz ORADIRFWOARQKQ-UHFFFAOYSA-N 0 0 168.171 0.723 50 0 ACAARN NC(=O)CSC(F)(F)F 1462586 169153429 /nfs/dbraw/zinc/15/34/29/169153429.db2.gz ILLQQZCNBLZBEC-UHFFFAOYSA-N 0 0 159.132 0.725 50 0 ACAARN NC(=O)COC[C@@H]1CCCCO1 43639378 169153440 /nfs/dbraw/zinc/15/34/40/169153440.db2.gz RCRKDMHDMUBJGP-ZETCQYMHSA-N 0 0 173.212 0.057 50 0 ACAARN NC(=O)COc1ccccc1O 283824 169153488 /nfs/dbraw/zinc/15/34/88/169153488.db2.gz IEHBKSPGKFIWET-UHFFFAOYSA-N 0 0 167.164 0.256 50 0 in-vitro ACAARN NC(=O)COCc1ccccc1 34419687 169153511 /nfs/dbraw/zinc/15/35/11/169153511.db2.gz KPWDCOXYEPSQBD-UHFFFAOYSA-N 0 0 165.192 0.689 50 0 in-vitro ACAARN NC(=O)CSCC(F)(F)F 71773840 169153644 /nfs/dbraw/zinc/15/36/44/169153644.db2.gz NXOAKSVCWLVHSG-UHFFFAOYSA-N 0 0 173.159 0.767 50 0 ACAARN NC(=O)COc1ccc(O)cc1 36896717 169153659 /nfs/dbraw/zinc/15/36/59/169153659.db2.gz ILQRFDNWRGPIBB-UHFFFAOYSA-N 0 0 167.164 0.256 50 0 in-vitro ACAARN NC(=O)COC[C@H]1CCCCO1 43639379 169153672 /nfs/dbraw/zinc/15/36/72/169153672.db2.gz RCRKDMHDMUBJGP-SSDOTTSWSA-N 0 0 173.212 0.057 50 0 ACAARN NC(=O)COC(=O)c1ccc(O)cc1 3313973 169153684 /nfs/dbraw/zinc/15/36/84/169153684.db2.gz JJXWJUBBEPVPEI-UHFFFAOYSA-N 0 0 195.174 0.034 50 0 ACAARN NC(=O)C[C@@H]1NC(=O)c2ccccc21 3995742 169153846 /nfs/dbraw/zinc/15/38/46/169153846.db2.gz AJEGLPHDCIMJPT-QMMMGPOBSA-N 0 0 190.202 0.347 50 0 ACAARN NC(=O)C[C@@H]1CCCCC1=O 98213560 169153886 /nfs/dbraw/zinc/15/38/86/169153886.db2.gz FCXUHNXCRQESCP-LURJTMIESA-N 0 0 155.197 0.621 50 0 ACAARN NC(=O)COc1cccc(N)c1 12505531 169154184 /nfs/dbraw/zinc/15/41/84/169154184.db2.gz JJTBTHVBFKRBRK-UHFFFAOYSA-N 0 0 166.180 0.133 50 0 in-vitro ACAARN NC(=O)COc1ccc(C=O)cc1 54240 169154194 /nfs/dbraw/zinc/15/41/94/169154194.db2.gz FLPJVCMIKUWSDR-UHFFFAOYSA-N 0 0 179.175 0.363 50 0 in-vitro ACAARN NC(=O)Cc1cccc(F)c1 19934846 169154435 /nfs/dbraw/zinc/15/44/35/169154435.db2.gz JZILDWCYKQFLGV-UHFFFAOYSA-N 0 0 153.156 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/nfs/dbraw/zinc/15/70/61/169157061.db2.gz JDVRHVFQVXJPIH-VOTSOKGWSA-N 0 0 190.202 0.895 50 0 ACAARN NC(=O)N1CCc2ccc(N)cc21 19874893 169157065 /nfs/dbraw/zinc/15/70/65/169157065.db2.gz ZDHNJWHMMMTRRE-UHFFFAOYSA-N 0 0 177.207 0.710 50 0 in-vitro ACAARN NC(=O)NC(=O)Cc1ccco1 71774144 169157114 /nfs/dbraw/zinc/15/71/14/169157114.db2.gz CARWPYIBQFQRGS-UHFFFAOYSA-N 0 0 168.152 0.017 50 0 ACAARN NC(=O)NCC(F)(F)F 1697378 169157376 /nfs/dbraw/zinc/15/73/76/169157376.db2.gz KBHCMKXZLFVXRD-UHFFFAOYSA-N 0 0 142.080 0.217 50 0 in-vitro ACAARN NC(=O)NCc1ccccn1 90727 169157393 /nfs/dbraw/zinc/15/73/93/169157393.db2.gz UAQLROVGGYZQRC-UHFFFAOYSA-N 0 0 151.169 0.250 50 0 in-vitro ACAARN NC(=O)NCc1ccc(F)cc1 103941 169157407 /nfs/dbraw/zinc/15/74/07/169157407.db2.gz ISIFPVOJHJASJW-UHFFFAOYSA-N 0 0 168.171 0.994 50 0 in-vitro ACAARN NC(=O)NOCc1ccccc1F 1398290 169157430 /nfs/dbraw/zinc/15/74/30/169157430.db2.gz VMTZSWIBXPUBEI-UHFFFAOYSA-N 0 0 184.170 0.926 50 0 ACAARN NC(=O)NCc1ccco1 162619 169157440 /nfs/dbraw/zinc/15/74/40/169157440.db2.gz AUHRREWMYVOMRT-UHFFFAOYSA-N 0 0 140.142 0.448 50 0 ACAARN NC(=O)NOCCc1ccccc1 11917691 169157443 /nfs/dbraw/zinc/15/74/43/169157443.db2.gz MITRAAGUMLIXPV-UHFFFAOYSA-N 0 0 180.207 0.829 50 0 ACAARN NC(=O)NC1CCCC1 393614 169157448 /nfs/dbraw/zinc/15/74/48/169157448.db2.gz CBEYJGNJOCTQGW-UHFFFAOYSA-N 0 0 128.175 0.597 50 0 in-vitro ACAARN NC(=O)NCc1nccs1 42350397 169157476 /nfs/dbraw/zinc/15/74/76/169157476.db2.gz PGTQIQKHTRVPPX-UHFFFAOYSA-N 0 0 157.198 0.311 50 0 in-vitro ACAARN NC(=O)NCc1ccccc1 157440 169157524 /nfs/dbraw/zinc/15/75/24/169157524.db2.gz RJNJWHFSKNJCTB-UHFFFAOYSA-N 0 0 150.181 0.855 50 0 in-vitro ACAARN NC(=O)NCCc1cccs1 4206346 169157554 /nfs/dbraw/zinc/15/75/54/169157554.db2.gz OPFZOWWTCYPZND-UHFFFAOYSA-N 0 0 170.237 0.959 50 0 in-vitro ACAARN NC(=O)NCc1ccc2c(c1)OCO2 1442510 169157665 /nfs/dbraw/zinc/15/76/65/169157665.db2.gz HDXQGGUSJKXTNQ-UHFFFAOYSA-N 0 0 194.190 0.584 50 0 ACAARN NC(=O)N[C@@H]1CCCc2c[nH]nc21 307705599 169157685 /nfs/dbraw/zinc/15/76/85/169157685.db2.gz YUGFXTGOLBDGPS-ZCFIWIBFSA-N 0 0 180.211 0.455 50 0 ACAARN NC(=O)NC1CCC1 1707190 169157781 /nfs/dbraw/zinc/15/77/81/169157781.db2.gz XVDWZTJGQBNPFX-UHFFFAOYSA-N 0 0 114.148 0.207 50 0 in-vitro ACAARN NC(=O)NCc1ccncc1 22148192 169157983 /nfs/dbraw/zinc/15/79/83/169157983.db2.gz UTZZANSZTMOPAI-UHFFFAOYSA-N 0 0 151.169 0.250 50 0 in-vitro ACAARN NC(=O)NOCc1ccccc1 84002 169158024 /nfs/dbraw/zinc/15/80/24/169158024.db2.gz IXRIVZOKBPYSPK-UHFFFAOYSA-N 0 0 166.180 0.787 50 0 ACAARN NC(=O)NCc1cccnc1 389733 169158067 /nfs/dbraw/zinc/15/80/67/169158067.db2.gz PWHUPFOHNXWYSH-UHFFFAOYSA-N 0 0 151.169 0.250 50 0 ACAARN NC(=O)NCC(=O)NC1CCCCC1 33019328 169158076 /nfs/dbraw/zinc/15/80/76/169158076.db2.gz POMZYBCKFAENOE-UHFFFAOYSA-N 0 0 199.254 0.104 50 0 ACAARN NC(=O)NC1CCCCC1 162621 169158154 /nfs/dbraw/zinc/15/81/54/169158154.db2.gz WUESWDIHTKHGQA-UHFFFAOYSA-N 0 0 142.202 0.987 50 0 in-vitro ACAARN NC(=O)NOCc1ccc(F)cc1 1398289 169158235 /nfs/dbraw/zinc/15/82/35/169158235.db2.gz UZYHVHNTUOAYFO-UHFFFAOYSA-N 0 0 184.170 0.926 50 0 ACAARN NC(=O)NC[C@@H](O)c1ccccc1 3613299 169158268 /nfs/dbraw/zinc/15/82/68/169158268.db2.gz FLUILQHBSBEUEE-MRVPVSSYSA-N 0 0 180.207 0.388 50 0 in-vitro ACAARN NC(=O)NC[C@H](O)c1ccccc1 3613301 169158302 /nfs/dbraw/zinc/15/83/02/169158302.db2.gz FLUILQHBSBEUEE-QMMMGPOBSA-N 0 0 180.207 0.388 50 0 in-vitro ACAARN NC(=O)NCC1CC1 2510260 169158331 /nfs/dbraw/zinc/15/83/31/169158331.db2.gz IRQWLEOSDCDEHQ-UHFFFAOYSA-N 0 0 114.148 0.065 50 0 in-vitro ACAARN NC(=O)NCCOc1ccccc1 2171076 169158388 /nfs/dbraw/zinc/15/83/88/169158388.db2.gz MLKMNEMDFNGPBH-UHFFFAOYSA-N 0 0 180.207 0.734 50 0 ACAARN NC(=O)N[C@@H]1OC(=O)c2ccccc21 1384844 169158469 /nfs/dbraw/zinc/15/84/69/169158469.db2.gz KPXDBVRJIYDAHI-SSDOTTSWSA-N 0 0 192.174 0.524 50 0 ACAARN NC(=O)NCCc1ccccn1 19505298 169158483 /nfs/dbraw/zinc/15/84/83/169158483.db2.gz OIKZQBIXIXWECX-UHFFFAOYSA-N 0 0 165.196 0.292 50 0 in-vitro ACAARN NC(=O)NCCc1ccccc1 88334 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183.182 0.953 50 0 ACAARN [NH3+]C[C@@H](C(=O)[O-])C1CCCC1 44137411 169201245 /nfs/dbraw/zinc/20/12/45/169201245.db2.gz IVWXKVVOMANSBP-SSDOTTSWSA-N 0 0 157.213 0.836 50 0 ACAARN [NH3+]C[C@@H](C(=O)[O-])c1ccccc1 26895673 169201385 /nfs/dbraw/zinc/20/13/85/169201385.db2.gz LRCYAJZPDFSJPQ-MRVPVSSYSA-N 0 0 165.192 0.814 50 0 in-vitro ACAARN [NH3+]C[C@@H](CC(=O)[O-])C(F)(F)F 82855349 169201472 /nfs/dbraw/zinc/20/14/72/169201472.db2.gz UJSHWEULYXPUCV-GSVOUGTGSA-N 0 0 171.118 0.598 50 0 in-vitro ACAARN [NH3+]C[C@@H](CC(=O)[O-])C(F)F 225413221 169201556 /nfs/dbraw/zinc/20/15/56/169201556.db2.gz DKICLHIPRMMYGM-GSVOUGTGSA-N 0 0 153.128 0.301 50 0 in-vitro ACAARN [NH3+]C[C@@H](CCC(=O)[O-])C(F)(F)F 3864729 169201635 /nfs/dbraw/zinc/20/16/35/169201635.db2.gz AERPGFVGUBZEGI-SCSAIBSYSA-N 0 0 185.145 0.988 50 0 ACAARN [NH3+]C[C@@H](C(=O)[O-])C(F)(F)F 8698275 169201676 /nfs/dbraw/zinc/20/16/76/169201676.db2.gz JTVNVXKFDGVLJA-REOHCLBHSA-N 0 0 157.091 0.208 50 0 in-vitro ACAARN [NH3+]C[C@@H](CC(=O)[O-])c1cccnc1 58519472 169201899 /nfs/dbraw/zinc/20/18/99/169201899.db2.gz DOTYFCGIRRDDDU-MRVPVSSYSA-N 0 0 180.207 0.599 50 0 ACAARN [NH3+]C[C@@H](Cc1ccccc1)C(=O)[O-] 1715578 169202740 /nfs/dbraw/zinc/20/27/40/169202740.db2.gz DJYVEBBGKNAHKE-SECBINFHSA-N 0 0 179.219 0.889 50 0 in-vitro ACAARN [NH3+]C[C@@H](Cc1ccncc1)C(=O)[O-] 11633081 169202813 /nfs/dbraw/zinc/20/28/13/169202813.db2.gz ZPZJQJPAGXPTPY-MRVPVSSYSA-N 0 0 180.207 0.284 50 0 ACAARN [NH3+]C[C@@H](Cc1cccs1)C(=O)[O-] 2586099 169203046 /nfs/dbraw/zinc/20/30/46/169203046.db2.gz NSOBWGRNNJBKIA-ZCFIWIBFSA-N 0 0 185.248 0.950 50 0 in-vitro ACAARN [NH3+]C[C@@H](Cc1ccccn1)C(=O)[O-] 11633077 169203543 /nfs/dbraw/zinc/20/35/43/169203543.db2.gz WEBYBDCSISVJNL-SSDOTTSWSA-N 0 0 180.207 0.284 50 0 in-vitro ACAARN [NH3+]C[C@@H](Cc1cccc(O)c1)C(=O)[O-] 20579557 169203727 /nfs/dbraw/zinc/20/37/27/169203727.db2.gz LKVSOMKAMASQOE-MRVPVSSYSA-N 0 0 195.218 0.594 50 0 in-vitro ACAARN [NH3+]C[C@@H](Cc1cccnc1)C(=O)[O-] 11633079 169203963 /nfs/dbraw/zinc/20/39/63/169203963.db2.gz UZBPYZHLMRSEAL-MRVPVSSYSA-N 0 0 180.207 0.284 50 0 in-vitro ACAARN [NH3+]C[C@@H](O)c1ccoc1 78676049 169204530 /nfs/dbraw/zinc/20/45/30/169204530.db2.gz AKMQTTJUDZQMDN-ZCFIWIBFSA-N 0 0 127.143 0.272 50 0 ACAARN [NH3+]C[C@@H](O)c1ccco1 2525311 169204626 /nfs/dbraw/zinc/20/46/26/169204626.db2.gz JWQAFPHYLSGNSK-RXMQYKEDSA-N 0 0 127.143 0.272 50 0 ACAARN [NH3+]C[C@@H](O)c1cccs1 2525312 169204935 /nfs/dbraw/zinc/20/49/35/169204935.db2.gz LOULKRKJFMPTJQ-RXMQYKEDSA-N 0 0 143.211 0.740 50 0 in-vitro ACAARN [NH3+]C[C@@H](O)c1ccccn1 2513176 169205126 /nfs/dbraw/zinc/20/51/26/169205126.db2.gz FLYWNSMGGSBXLK-SSDOTTSWSA-N 0 0 138.170 0.074 50 0 in-vitro ACAARN [NH3+]C[C@@H](O)c1cncs1 39134489 169205269 /nfs/dbraw/zinc/20/52/69/169205269.db2.gz XEHFHMZPLZJUQB-SCSAIBSYSA-N 0 0 144.199 0.135 50 0 ACAARN [NH3+]C[C@@H](O)c1c(F)cccc1F 13858481 169205272 /nfs/dbraw/zinc/20/52/72/169205272.db2.gz RRHQXTUNHJLDMM-SSDOTTSWSA-N 0 0 173.162 0.957 50 0 in-vitro 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/nfs/dbraw/zinc/22/25/67/169222567.db2.gz KKVJAULLCCGPBX-UHFFFAOYSA-N 0 0 152.153 0.239 50 0 in-vitro ACAARN [NH3+]Cc1ccc(S(=O)(=O)[O-])cc1 3190990 169223356 /nfs/dbraw/zinc/22/33/56/169223356.db2.gz WYVXAVWJOAZDID-UHFFFAOYSA-N 0 0 187.220 0.392 50 0 in-vitro ACAARN [NH3+]Cc1ccc(O)c(C(=O)[O-])c1 2570838 169223707 /nfs/dbraw/zinc/22/37/07/169223707.db2.gz IDKMYDUUWYPLCR-UHFFFAOYSA-N 0 0 167.164 0.549 50 0 ACAARN [NH3+]Cc1ccccc1C(=O)[O-] 1715584 169224055 /nfs/dbraw/zinc/22/40/55/169224055.db2.gz CLTMYNWFSDZKKI-UHFFFAOYSA-N 0 0 151.165 0.844 50 0 in-vitro ACAARN [NH3+]Cc1cccc(CC(=O)[O-])c1 29043818 169224135 /nfs/dbraw/zinc/22/41/35/169224135.db2.gz OMILONVYAUZURK-UHFFFAOYSA-N 0 0 165.192 0.772 50 0 in-vitro ACAARN [NH3+]Cc1ccccc1OCC(=O)[O-] 30834317 169224195 /nfs/dbraw/zinc/22/41/95/169224195.db2.gz LRVPYSFDDOPEAR-UHFFFAOYSA-N 0 0 181.191 0.609 50 0 ACAARN [NH3+]Cc1cccc(OCC(=O)[O-])c1 19722802 169224204 /nfs/dbraw/zinc/22/42/04/169224204.db2.gz IGWUVOUCIOITSX-UHFFFAOYSA-N 0 0 181.191 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/nfs/dbraw/zinc/22/97/08/169229708.db2.gz PZOVWMAJFNVDFJ-UHFFFAOYSA-N 0 0 177.005 0.026 50 0 in-vitro ACAARN [NH3+]Cc1nc2cc(C(=O)[O-])ccc2[nH]1 34924677 169229834 /nfs/dbraw/zinc/22/98/34/169229834.db2.gz ZKWGHVWFOZUXHS-UHFFFAOYSA-N 0 0 191.190 0.720 50 0 ACAARN NCc1nc(-c2cccnc2)no1 9927100 169229854 /nfs/dbraw/zinc/22/98/54/169229854.db2.gz YMSAQOZOTRIKJQ-UHFFFAOYSA-N 0 0 176.179 0.590 50 0 in-vitro ACAARN NCc1nc(C(F)(F)F)no1 73641127 169229920 /nfs/dbraw/zinc/22/99/20/169229920.db2.gz VSMJCPURCKGNMY-UHFFFAOYSA-N 0 0 167.090 0.547 50 0 in-vitro ACAARN NCc1nc(-c2ccccn2)no1 19089674 169229945 /nfs/dbraw/zinc/22/99/45/169229945.db2.gz RIQNXCLFKYLPTC-UHFFFAOYSA-N 0 0 176.179 0.590 50 0 in-vitro ACAARN NCc1nc2ccccn2n1 82749124 169230231 /nfs/dbraw/zinc/23/02/31/169230231.db2.gz WDZWUBFUAJAJSK-UHFFFAOYSA-N 0 0 148.169 0.188 50 0 ACAARN NCc1nnc(-c2ccncc2)o1 11585605 169230379 /nfs/dbraw/zinc/23/03/79/169230379.db2.gz ZYRQEBXPMGBZIB-UHFFFAOYSA-N 0 0 176.179 0.590 50 0 ACAARN 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169237315 /nfs/dbraw/zinc/23/73/15/169237315.db2.gz RRMYEVSAFFPAEV-NSHDSACASA-N 0 0 191.278 0.724 50 0 ACAARN NNc1cc(F)nc(F)c1F 21990772 169237352 /nfs/dbraw/zinc/23/73/52/169237352.db2.gz BOYITKCRZYLWEH-UHFFFAOYSA-N 0 0 163.102 0.785 50 0 ACAARN NNc1ccc(C(F)(F)F)nn1 40546638 169237367 /nfs/dbraw/zinc/23/73/67/169237367.db2.gz VWNXPJXONRYKAJ-UHFFFAOYSA-N 0 0 178.117 0.781 50 0 in-vitro ACAARN NNc1ccc(C(N)=O)cc1 35668689 169237386 /nfs/dbraw/zinc/23/73/86/169237386.db2.gz URSUOMZVWOFEST-UHFFFAOYSA-N 0 0 151.169 0.071 50 0 in-vitro ACAARN NNc1c(F)c(F)nc(F)c1F 2579295 169237442 /nfs/dbraw/zinc/23/74/42/169237442.db2.gz ANSZZPJMTBLPCY-UHFFFAOYSA-N 0 0 181.092 0.924 50 0 in-vitro ACAARN NNc1cc(C(F)(F)F)ncn1 90610082 169237450 /nfs/dbraw/zinc/23/74/50/169237450.db2.gz CLJMJFUFISWIII-UHFFFAOYSA-N 0 0 178.117 0.781 50 0 ACAARN NNc1cc(C(=O)[O-])cc[nH+]1 16124569 169237503 /nfs/dbraw/zinc/23/75/03/169237503.db2.gz PWRFHRBNLUGPHN-UHFFFAOYSA-N 0 0 153.141 0.065 50 0 ACAARN NNc1ccc(N2CCOC2=O)cc1 2546198 169237551 /nfs/dbraw/zinc/23/75/51/169237551.db2.gz VQZYNWWMZFMAER-UHFFFAOYSA-N 0 0 193.206 0.929 50 0 ACAARN NNc1cc(Cl)ncn1 8615712 169237583 /nfs/dbraw/zinc/23/75/83/169237583.db2.gz NYXYZCSAJZLFEH-UHFFFAOYSA-N 0 0 144.565 0.416 50 0 in-vitro ACAARN NN[C@H](CO)c1ccccc1 34018099 169237632 /nfs/dbraw/zinc/23/76/32/169237632.db2.gz UXCXPBMQKSZHQX-MRVPVSSYSA-N 0 0 152.197 0.183 50 0 in-vitro ACAARN NNc1ccc(Br)nn1 104559976 169237749 /nfs/dbraw/zinc/23/77/49/169237749.db2.gz JLKIAAKYEACQJX-UHFFFAOYSA-N 0 0 189.016 0.525 50 0 ACAARN NNc1ccc(F)nc1 71250434 169237793 /nfs/dbraw/zinc/23/77/93/169237793.db2.gz HZFHFNYJGVMRFE-UHFFFAOYSA-N 0 0 127.122 0.506 50 0 in-vitro ACAARN NNc1ccc(Cl)nn1 1225177 169237802 /nfs/dbraw/zinc/23/78/02/169237802.db2.gz FXYQRYGWWZKUFV-UHFFFAOYSA-N 0 0 144.565 0.416 50 0 in-vitro ACAARN NNc1cc(C(F)(F)F)[nH]n1 90613209 169237882 /nfs/dbraw/zinc/23/78/82/169237882.db2.gz XBJKUISPGSBQQC-UHFFFAOYSA-N 0 0 166.106 0.714 50 0 in-vitro ACAARN NNc1ccc(C(=O)[O-])c[nH+]1 2510805 169237887 /nfs/dbraw/zinc/23/78/87/169237887.db2.gz HBBSDZXXUIHKJE-UHFFFAOYSA-N 0 0 153.141 0.065 50 0 in-vitro ACAARN NNc1cc(F)nc(F)c1 16159843 169237889 /nfs/dbraw/zinc/23/78/89/169237889.db2.gz YDUYJJIXZAXMIJ-UHFFFAOYSA-N 0 0 145.112 0.645 50 0 in-vitro ACAARN NNc1ccc(CC(N)=O)cc1 59393499 169237897 /nfs/dbraw/zinc/23/78/97/169237897.db2.gz FLRUOSOUBZNRQJ-UHFFFAOYSA-N 0 0 165.196 0.000 50 0 ACAARN NN[C@@H](CO)c1ccccc1 34018100 169237978 /nfs/dbraw/zinc/23/79/78/169237978.db2.gz UXCXPBMQKSZHQX-QMMMGPOBSA-N 0 0 152.197 0.183 50 0 in-vitro ACAARN NNc1ccc(-n2cnnc2)cc1 3676583 169238051 /nfs/dbraw/zinc/23/80/51/169238051.db2.gz LDKIYTFDNJHIGI-UHFFFAOYSA-N 0 0 175.195 0.553 50 0 ACAARN NNc1ccc(Cn2cncn2)cc1 5046713 169238127 /nfs/dbraw/zinc/23/81/27/169238127.db2.gz FUJKUTJPEGEMHG-UHFFFAOYSA-N 0 0 189.222 0.612 50 0 in-vitro ACAARN NNc1ccc2c(N)n[nH]c2c1 89195983 169238179 /nfs/dbraw/zinc/23/81/79/169238179.db2.gz ZTBZRQLQZPDEMS-UHFFFAOYSA-N 0 0 163.184 0.431 50 0 in-vitro ACAARN NN=c1[nH]c2cccnc2s1 33975214 169238311 /nfs/dbraw/zinc/23/83/11/169238311.db2.gz SBTQTLQQHWLTHH-UHFFFAOYSA-N 0 0 166.209 0.977 50 0 in-vitro ACAARN NN=c1nc(-c2cccnc2)cc[nH]1 32223066 169238323 /nfs/dbraw/zinc/23/83/23/169238323.db2.gz IJSPWNCSNGGZRA-UHFFFAOYSA-N 0 0 187.206 0.824 50 0 in-vitro ACAARN NNc1nc(F)ccc1F 95470404 169238331 /nfs/dbraw/zinc/23/83/31/169238331.db2.gz FJGOMFCIIGRACZ-UHFFFAOYSA-N 0 0 145.112 0.645 50 0 ACAARN NN=c1ncc2ccccc2[nH]1 95884120 169238334 /nfs/dbraw/zinc/23/83/34/169238334.db2.gz SGMABXRSPZLOPP-UHFFFAOYSA-N 0 0 160.180 0.915 50 0 ACAARN NNc1cnc(Cl)cn1 34752451 169238358 /nfs/dbraw/zinc/23/83/58/169238358.db2.gz MIAGZVVFJPCALQ-UHFFFAOYSA-N 0 0 144.565 0.416 50 0 in-vitro ACAARN NN=c1[nH]c2ccncc2[nH]1 39384912 169238361 /nfs/dbraw/zinc/23/83/61/169238361.db2.gz NKDSMRAHZKUCJO-UHFFFAOYSA-N 0 0 149.157 0.244 50 0 ACAARN NNc1ccccc1 388099 169238408 /nfs/dbraw/zinc/23/84/08/169238408.db2.gz HKOOXMFOFWEVGF-UHFFFAOYSA-N 0 0 108.144 0.972 50 0 in-vitro ACAARN NNc1cccc(C(=O)[O-])[nH+]1 40447895 169238478 /nfs/dbraw/zinc/23/84/78/169238478.db2.gz LEEFFXZQGNVUDB-UHFFFAOYSA-N 0 0 153.141 0.065 50 0 ACAARN NNc1nc(Cl)ncc1F 75772050 169238480 /nfs/dbraw/zinc/23/84/80/169238480.db2.gz IMVXJKCVBDUKOZ-UHFFFAOYSA-N 0 0 162.555 0.555 50 0 in-vitro ACAARN NNc1ccc2[nH]c(=O)[nH]c2c1 39384 169238506 /nfs/dbraw/zinc/23/85/06/169238506.db2.gz IEPFURGRZZZESU-UHFFFAOYSA-N 0 0 164.168 0.142 50 0 ACAARN NNc1nc(Cl)nc2nc[nH]c12 4411049 169238539 /nfs/dbraw/zinc/23/85/39/169238539.db2.gz QCFNQRYMMJROEN-UHFFFAOYSA-N 0 0 184.590 0.292 50 0 ACAARN NNc1ncc(F)cc1F 16158485 169238561 /nfs/dbraw/zinc/23/85/61/169238561.db2.gz OJLHDGGLUXWPNH-UHFFFAOYSA-N 0 0 145.112 0.645 50 0 in-vitro ACAARN NNc1ccc2c(c1)CCO2 39115907 169238583 /nfs/dbraw/zinc/23/85/83/169238583.db2.gz RCIUNIIVFSEMJS-UHFFFAOYSA-N 0 0 150.181 0.907 50 0 in-vitro ACAARN NNc1ccnc(F)c1 21987578 169238605 /nfs/dbraw/zinc/23/86/05/169238605.db2.gz WPUCAFYQYAGPAV-UHFFFAOYSA-N 0 0 127.122 0.506 50 0 in-vitro ACAARN NNc1cccc(C(N)=O)c1 39064689 169238653 /nfs/dbraw/zinc/23/86/53/169238653.db2.gz VFIRVGATLQLDMV-UHFFFAOYSA-N 0 0 151.169 0.071 50 0 ACAARN NNc1ccc2c(=O)[nH]ccc2c1 88189449 169238695 /nfs/dbraw/zinc/23/86/95/169238695.db2.gz RCMCDESGEKHELQ-UHFFFAOYSA-N 0 0 175.191 0.814 50 0 in-vitro ACAARN NNc1ccncc1 1596462 169238720 /nfs/dbraw/zinc/23/87/20/169238720.db2.gz KRTLKPFLTASKCG-UHFFFAOYSA-N 0 0 109.132 0.367 50 0 in-vitro ACAARN NN=c1[nH]c2ccc(F)cc2[nH]1 14987849 169238723 /nfs/dbraw/zinc/23/87/23/169238723.db2.gz SVTDUSUCZADNFK-UHFFFAOYSA-N 0 0 166.159 0.988 50 0 ACAARN NNc1cccnc1 19737047 169238728 /nfs/dbraw/zinc/23/87/28/169238728.db2.gz RCIGDGBXEMECGY-UHFFFAOYSA-N 0 0 109.132 0.367 50 0 in-vitro ACAARN NNc1ccc2n[nH]cc2c1 72233091 169238778 /nfs/dbraw/zinc/23/87/78/169238778.db2.gz VIEKHDVDVUEOSQ-UHFFFAOYSA-N 0 0 148.169 0.849 50 0 in-vitro ACAARN NNc1cccc(F)n1 1387409 169238791 /nfs/dbraw/zinc/23/87/91/169238791.db2.gz GESCDDOSISTEKA-UHFFFAOYSA-N 0 0 127.122 0.506 50 0 in-vitro ACAARN NNc1nc(=O)c2ccsc2[nH]1 4025132 169238813 /nfs/dbraw/zinc/23/88/13/169238813.db2.gz OFRABEQBPYRUPN-UHFFFAOYSA-N 0 0 182.208 0.270 50 0 ACAARN NNc1ccc2cnnc-2[nH]1 89157583 169238816 /nfs/dbraw/zinc/23/88/16/169238816.db2.gz WWOFHLIDXGDERX-UHFFFAOYSA-N 0 0 149.157 0.244 50 0 in-vitro ACAARN NNc1ccc2nccn2n1 5374504 169238849 /nfs/dbraw/zinc/23/88/49/169238849.db2.gz BSOZJUHUDHIRSI-UHFFFAOYSA-N 0 0 149.157 0.015 50 0 in-vitro ACAARN NNc1ccc2c(c1)OCCO2 3676527 169238851 /nfs/dbraw/zinc/23/88/51/169238851.db2.gz XNBYAELTACACSM-UHFFFAOYSA-N 0 0 166.180 0.743 50 0 in-vitro ACAARN NNc1cnc(Br)cn1 40448190 169238860 /nfs/dbraw/zinc/23/88/60/169238860.db2.gz KFOQSLQZMLPTIX-UHFFFAOYSA-N 0 0 189.016 0.525 50 0 in-vitro ACAARN NNc1cccc2[nH]cnc12 45238304 169238883 /nfs/dbraw/zinc/23/88/83/169238883.db2.gz AMKZOCBFGAROPQ-UHFFFAOYSA-N 0 0 148.169 0.849 50 0 ACAARN NNc1nc(F)c(F)c(N)c1F 2386496 169238890 /nfs/dbraw/zinc/23/88/90/169238890.db2.gz NNAPOUMJOQASRU-UHFFFAOYSA-N 0 0 178.117 0.367 50 0 ACAARN NNc1cncc(C(F)(F)F)n1 95704694 169238919 /nfs/dbraw/zinc/23/89/19/169238919.db2.gz UADBWJMKXBVDJY-UHFFFAOYSA-N 0 0 178.117 0.781 50 0 ACAARN NNc1cnnc2ccccc12 32501004 169238948 /nfs/dbraw/zinc/23/89/48/169238948.db2.gz HALUISOIGGICEW-UHFFFAOYSA-N 0 0 160.180 0.915 50 0 ACAARN NNc1ncc(Cl)cn1 26441083 169238967 /nfs/dbraw/zinc/23/89/67/169238967.db2.gz WUDNSGDMTFEQIF-UHFFFAOYSA-N 0 0 144.565 0.416 50 0 in-vitro ACAARN NN=c1[nH]c2ccccc2[nH]c1=O 8951611 169238973 /nfs/dbraw/zinc/23/89/73/169238973.db2.gz OLKUCGPQWNWDBW-UHFFFAOYSA-N 0 0 176.179 0.209 50 0 in-vitro ACAARN NNc1nc2ccccn2n1 95942491 169238979 /nfs/dbraw/zinc/23/89/79/169238979.db2.gz CCJURWSIVOJJJJ-UHFFFAOYSA-N 0 0 149.157 0.015 50 0 in-vitro ACAARN NNc1ccccc1N 6661295 169238994 /nfs/dbraw/zinc/23/89/94/169238994.db2.gz OZPGBDVJESXYAH-UHFFFAOYSA-N 0 0 123.159 0.554 50 0 in-vitro ACAARN NN=c1[nH]c2ccncc2s1 75547214 169239008 /nfs/dbraw/zinc/23/90/08/169239008.db2.gz CBQJRAUFNPLLEF-UHFFFAOYSA-N 0 0 166.209 0.977 50 0 in-vitro ACAARN NN=c1[nH]c2ccccc2[nH]c1=NN 6118700 169239023 /nfs/dbraw/zinc/23/90/23/169239023.db2.gz DKEMNWRTZHXCJR-UHFFFAOYSA-N 0 0 190.210 0.201 50 0 ACAARN NNc1ccc2c(c1)C(=O)OC2 14988476 169239028 /nfs/dbraw/zinc/23/90/28/169239028.db2.gz SQIMYMREBITBED-UHFFFAOYSA-N 0 0 164.164 0.643 50 0 ACAARN NNc1nc2ccccc2c(=O)[nH]1 6161431 169239035 /nfs/dbraw/zinc/23/90/35/169239035.db2.gz UCFYYWZQWKEOOI-UHFFFAOYSA-N 0 0 176.179 0.209 50 0 ACAARN NNc1ccccc1C(N)=O 37737479 169239036 /nfs/dbraw/zinc/23/90/36/169239036.db2.gz HXPVKEBYGUEXSU-UHFFFAOYSA-N 0 0 151.169 0.071 50 0 ACAARN NNc1ccc2c(c1)OCO2 19088277 169239039 /nfs/dbraw/zinc/23/90/39/169239039.db2.gz KICYFFZBYGXTAF-UHFFFAOYSA-N 0 0 152.153 0.701 50 0 in-vitro ACAARN NNc1ccnc(Cl)n1 21299563 169239048 /nfs/dbraw/zinc/23/90/48/169239048.db2.gz NOTCVZXATRYXPI-UHFFFAOYSA-N 0 0 144.565 0.416 50 0 in-vitro ACAARN NNc1cncc(Cl)n1 20282017 169239075 /nfs/dbraw/zinc/23/90/75/169239075.db2.gz FEDQSVIJHNBUHH-UHFFFAOYSA-N 0 0 144.565 0.416 50 0 in-vitro ACAARN NN=c1ncc(Br)c[nH]1 1495002 169239086 /nfs/dbraw/zinc/23/90/86/169239086.db2.gz JUOYVELUZXXEGE-UHFFFAOYSA-N 0 0 189.016 0.525 50 0 in-vitro ACAARN NNc1cnc2ccccc2n1 165342 169239119 /nfs/dbraw/zinc/23/91/19/169239119.db2.gz GULVDPYLWVXKGC-UHFFFAOYSA-N 0 0 160.180 0.915 50 0 in-vitro ACAARN NNc1ccc2c(c1)COCOC2 33947786 169239142 /nfs/dbraw/zinc/23/91/42/169239142.db2.gz MTNORRSRIJVURC-UHFFFAOYSA-N 0 0 180.207 0.977 50 0 in-vitro ACAARN NN=c1[nH]c2ccccc2[nH]1 1668389 169239153 /nfs/dbraw/zinc/23/91/53/169239153.db2.gz PXUYWNZBZXDJEU-UHFFFAOYSA-N 0 0 148.169 0.849 50 0 in-vitro ACAARN NNc1ccncc1F 39050827 169239167 /nfs/dbraw/zinc/23/91/67/169239167.db2.gz HSAPUUCQNUPPCM-UHFFFAOYSA-N 0 0 127.122 0.506 50 0 ACAARN NN=c1[nH]c2cnccc2s1 89229155 169239213 /nfs/dbraw/zinc/23/92/13/169239213.db2.gz UURRSHHHLAFOIP-UHFFFAOYSA-N 0 0 166.209 0.977 50 0 in-vitro ACAARN NOCCOc1ccccc1 1673093 169239339 /nfs/dbraw/zinc/23/93/39/169239339.db2.gz HWKGEDJHAMSGKI-UHFFFAOYSA-N 0 0 153.181 0.956 50 0 in-vitro ACAARN NN=c1[nH]ccs1 2555415 169239372 /nfs/dbraw/zinc/23/93/72/169239372.db2.gz BTWNEJOURYOHME-UHFFFAOYSA-N 0 0 115.161 0.429 50 0 ACAARN NOCCC(F)(F)F 39326058 169239429 /nfs/dbraw/zinc/23/94/29/169239429.db2.gz LFMZCBLRLRODBV-UHFFFAOYSA-N 0 0 129.081 0.829 50 0 ACAARN NOCc1cccnc1 38889851 169239455 /nfs/dbraw/zinc/23/94/55/169239455.db2.gz TVPSRTVMZGECAT-UHFFFAOYSA-N 0 0 124.143 0.472 50 0 in-vitro ACAARN NOCC(F)(F)F 34448426 169239551 /nfs/dbraw/zinc/23/95/51/169239551.db2.gz LZHLKGAMXQASQE-UHFFFAOYSA-N 0 0 115.054 0.439 50 0 in-vitro ACAARN NOCC1CC1 2540003 169239605 /nfs/dbraw/zinc/23/96/05/169239605.db2.gz YHNRUSMOYCDMJS-UHFFFAOYSA-N 0 0 87.122 0.287 50 0 in-vitro ACAARN NOCCOC(F)(F)F 86335556 169239611 /nfs/dbraw/zinc/23/96/11/169239611.db2.gz RRFDDHIZLJTFQM-UHFFFAOYSA-N 0 0 145.080 0.413 50 0 in-vitro ACAARN NN=c1nc[nH]c2sccc12 160056 169239657 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/nfs/dbraw/zinc/24/18/68/169241868.db2.gz DGIINIBYHCODIH-UHFFFAOYSA-N 0 0 192.627 0.382 50 0 ACAARN [NH3+][C@@H](C(=O)[O-])[C@@H]1CCOC2(CCC2)C1 86904096 169241875 /nfs/dbraw/zinc/24/18/75/169241875.db2.gz GNLBTSUUPGNIPG-HTQZYQBOSA-N 0 0 199.250 0.748 50 0 ACAARN [NH3+][C@@H](C(=O)[O-])c1ccc(O)cc1 157101 169241882 /nfs/dbraw/zinc/24/18/82/169241882.db2.gz LJCWONGJFPCTTL-SSDOTTSWSA-N 0 0 167.164 0.477 50 0 biogenic,in-vivo ACAARN [NH3+][C@@H](C(=O)[O-])c1cccs1 155405 169241890 /nfs/dbraw/zinc/24/18/90/169241890.db2.gz XLMSKXASROPJNG-RXMQYKEDSA-N 0 0 157.194 0.833 50 0 biogenic,in-vivo ACAARN [NH3+][C@@H](C(=O)[O-])C1=CCC=CC1 4262033 169241897 /nfs/dbraw/zinc/24/18/97/169241897.db2.gz JBJJTCGQCRGNOL-SSDOTTSWSA-N 0 0 153.181 0.675 50 0 in-vitro ACAARN [NH3+][C@@H](C(=O)[O-])[C@@H]1CC=CCC1 4204157 169241919 /nfs/dbraw/zinc/24/19/19/169241919.db2.gz PWXCLVASQNMYJV-RNFRBKRXSA-N 0 0 155.197 0.755 50 0 ACAARN [NH3+][C@@H](C(=O)[O-])[C@@H](O)c1cccs1 1702613 169241929 /nfs/dbraw/zinc/24/19/29/169241929.db2.gz GNUCLSFLDHLOBV-RITPCOANSA-N 0 0 187.220 0.193 50 0 in-vitro ACAARN NS(=O)(=O)c1cncc(Cl)c1 68576918 169241939 /nfs/dbraw/zinc/24/19/39/169241939.db2.gz QBLQEUZYMRUJOM-UHFFFAOYSA-N 0 0 192.627 0.382 50 0 in-vitro ACAARN [NH3+][C@@H](C(=O)[O-])c1cc(O)cc(O)c1 2379561 169241968 /nfs/dbraw/zinc/24/19/68/169241968.db2.gz HOOWCUZPEFNHDT-SSDOTTSWSA-N 0 0 183.163 0.182 50 0 in-vitro ACAARN [NH3+][C@@H](C(=O)[O-])c1cccc(F)c1 4204145 169242060 /nfs/dbraw/zinc/24/20/60/169242060.db2.gz LVYBCZIDQKJNFP-SSDOTTSWSA-N 0 0 169.155 0.910 50 0 biogenic,in-vitro ACAARN NS(=O)(=O)c1csnc1Cl 34134798 169242069 /nfs/dbraw/zinc/24/20/69/169242069.db2.gz LDGKNLSWNIOHHZ-UHFFFAOYSA-N 0 0 198.656 0.444 50 0 in-vitro ACAARN [NH3+][C@@H](C(=O)[O-])[C@H]1CCOC2(CCC2)C1 86904099 169242087 /nfs/dbraw/zinc/24/20/87/169242087.db2.gz GNLBTSUUPGNIPG-JGVFFNPUSA-N 0 0 199.250 0.748 50 0 ACAARN NS(=O)(=O)c1ccccc1Cl 295271 169242109 /nfs/dbraw/zinc/24/21/09/169242109.db2.gz JCCBZCMSYUSCFM-UHFFFAOYSA-N 0 0 191.639 0.987 50 0 in-vitro ACAARN NS(=O)(=O)c1ccccc1F 155614 169242143 /nfs/dbraw/zinc/24/21/43/169242143.db2.gz WFLBWYLZCQOPCA-UHFFFAOYSA-N 0 0 175.184 0.473 50 0 in-vitro ACAARN [NH3+][C@@H](C(=O)[O-])c1ccc2c(c1)OCO2 3676821 169242152 /nfs/dbraw/zinc/24/21/52/169242152.db2.gz VFERSVITJKMHLM-MRVPVSSYSA-N 0 0 195.174 0.500 50 0 in-vitro ACAARN [NH3+][C@@H](C(=O)[O-])c1ccc(CO)cc1 1567265 169242203 /nfs/dbraw/zinc/24/22/03/169242203.db2.gz IVQDNDSBHMVGLM-MRVPVSSYSA-N 0 0 181.191 0.263 50 0 ACAARN NS(=O)(=O)c1ccccc1 330150 169242233 /nfs/dbraw/zinc/24/22/33/169242233.db2.gz KHBQMWCZKVMBLN-UHFFFAOYSA-N 0 0 157.194 0.334 50 0 in-vivo ACAARN [NH3+][C@@H](C(=O)[O-])C1CCCCC1 6731677 169242256 /nfs/dbraw/zinc/24/22/56/169242256.db2.gz WAMWSIDTKSNDCU-SSDOTTSWSA-N 0 0 157.213 0.979 50 0 biogenic,in-vitro ACAARN [NH3+][C@@H](C(=O)[O-])c1cccnc1 4204132 169242261 /nfs/dbraw/zinc/24/22/61/169242261.db2.gz WJKDJKGHCRHSLB-ZCFIWIBFSA-N 0 0 152.153 0.166 50 0 biogenic,in-vitro ACAARN [NH3+][C@@H](C(=O)[O-])c1ccsc1 5274027 169242271 /nfs/dbraw/zinc/24/22/71/169242271.db2.gz BVGBBSAQOQTNGF-RXMQYKEDSA-N 0 0 157.194 0.833 50 0 in-vitro ACAARN NS(=O)(=O)c1ncc(Cl)s1 34536933 169242347 /nfs/dbraw/zinc/24/23/47/169242347.db2.gz FELRPEXVWSKFSP-UHFFFAOYSA-N 0 0 198.656 0.444 50 0 in-vitro ACAARN [NH3+][C@@H](C(=O)[O-])C1CCCC1 1724647 169242349 /nfs/dbraw/zinc/24/23/49/169242349.db2.gz XBPKRVHTESHFAA-ZCFIWIBFSA-N 0 0 143.186 0.589 50 0 in-vitro ACAARN [NH3+][C@@H](C(=O)[O-])[C@H]1CC=CCC1 4204158 169242362 /nfs/dbraw/zinc/24/23/62/169242362.db2.gz PWXCLVASQNMYJV-NKWVEPMBSA-N 0 0 155.197 0.755 50 0 ACAARN [NH3+][C@@H](C(=O)[O-])[C@@H](O)c1ccccc1 34163 169242378 /nfs/dbraw/zinc/24/23/78/169242378.db2.gz VHVGNTVUSQUXPS-SFYZADRCSA-N 0 0 181.191 0.132 50 0 biogenic,in-vitro ACAARN [NH3+][C@@H](C(=O)[O-])c1ccccn1 4204133 169242436 /nfs/dbraw/zinc/24/24/36/169242436.db2.gz JTOBAFRWEGCWGI-ZCFIWIBFSA-N 0 0 152.153 0.166 50 0 in-vitro ACAARN [NH3+][C@@H](C(=O)[O-])c1ccccc1 154476 169242479 /nfs/dbraw/zinc/24/24/79/169242479.db2.gz ZGUNAGUHMKGQNY-SSDOTTSWSA-N 0 0 151.165 0.771 50 0 endogenous,in-man ACAARN [NH3+][C@@H](C(=O)[O-])c1ccccc1F 388690 169242512 /nfs/dbraw/zinc/24/25/12/169242512.db2.gz CGNMJIBUVDGMIY-SSDOTTSWSA-N 0 0 169.155 0.910 50 0 biogenic,in-vivo ACAARN [NH3+][C@@H](C(=O)[O-])C1Cc2ccccc2C1 6117201 169242518 /nfs/dbraw/zinc/24/25/18/169242518.db2.gz GUDHMDVRURNAHL-SNVBAGLBSA-N 0 0 191.230 0.813 50 0 in-vivo ACAARN [NH3+][C@@H](C(=O)[O-])[C@H](O)c1ccccc1 34164 169242532 /nfs/dbraw/zinc/24/25/32/169242532.db2.gz VHVGNTVUSQUXPS-HTQZYQBOSA-N 0 0 181.191 0.132 50 0 biogenic,in-vitro ACAARN NS(=O)(=O)c1cccs1 1235183 169242542 /nfs/dbraw/zinc/24/25/42/169242542.db2.gz KTFDYVNEGTXQCV-UHFFFAOYSA-N 0 0 163.223 0.396 50 0 in-vitro ACAARN [NH3+][C@@H](C(=O)[O-])C1CCC1 22013244 169242633 /nfs/dbraw/zinc/24/26/33/169242633.db2.gz FZENWFNLDOYYFB-RXMQYKEDSA-N 0 0 129.159 0.198 50 0 in-vitro ACAARN [NH3+][C@@H](CC(=O)[O-])c1cccnc1 1471037 169242734 /nfs/dbraw/zinc/24/27/34/169242734.db2.gz QOTCEJINJFHMLO-ZETCQYMHSA-N 0 0 166.180 0.556 50 0 biogenic,in-vitro ACAARN [NH3+][C@@H](CC(=O)[O-])c1cccc(O)c1 170344 169242853 /nfs/dbraw/zinc/24/28/53/169242853.db2.gz NYHNEKBZZXSUNO-QMMMGPOBSA-N 0 0 181.191 0.867 50 0 in-vitro ACAARN [NH3+][C@@H](CC1CC1)C(=O)[O-] 405158 169242885 /nfs/dbraw/zinc/24/28/85/169242885.db2.gz XGUXJMWPVJQIHI-YFKPBYRVSA-N 0 0 129.159 0.198 50 0 in-vitro ACAARN [NH3+][C@@H](CC(F)(F)F)C(=O)[O-] 1607502 169242894 /nfs/dbraw/zinc/24/28/94/169242894.db2.gz AQPCXCOPDSEKQT-REOHCLBHSA-N 0 0 157.091 0.351 50 0 in-vitro ACAARN [NH3+][C@@H](CC(=O)[O-])Cc1ccco1 2385911 169242910 /nfs/dbraw/zinc/24/29/10/169242910.db2.gz ZIAIKPBTLUWDMG-ZCFIWIBFSA-N 0 0 169.180 0.624 50 0 ACAARN [NH3+][C@@H](CC(F)F)C(=O)[O-] 37756049 169243077 /nfs/dbraw/zinc/24/30/77/169243077.db2.gz VIUCNIMDPZQXAD-REOHCLBHSA-N 0 0 139.101 0.054 50 0 in-vitro ACAARN [NH3+][C@@H](C(=O)[O-])c1cscn1 34244160 169243090 /nfs/dbraw/zinc/24/30/90/169243090.db2.gz LHNDLTCCZWUZIS-SCSAIBSYSA-N 0 0 158.182 0.228 50 0 ACAARN [NH3+][C@@H](CC1CCOCC1)C(=O)[O-] 52172988 169243126 /nfs/dbraw/zinc/24/31/26/169243126.db2.gz JSHHRIISICNOLM-ZETCQYMHSA-N 0 0 173.212 0.215 50 0 in-vitro ACAARN [NH3+][C@@H](CCC(F)(F)F)C(=O)[O-] 4301124 169243136 /nfs/dbraw/zinc/24/31/36/169243136.db2.gz KTZZIDWVKLDWBF-VKHMYHEASA-N 0 0 171.118 0.741 50 0 in-vitro ACAARN [NH3+][C@@H](CC(=O)[O-])c1ccco1 4240798 169243158 /nfs/dbraw/zinc/24/31/58/169243158.db2.gz YIKVKIOGYSPIMP-YFKPBYRVSA-N 0 0 155.153 0.754 50 0 in-vitro ACAARN [NH3+][C@@H](CC(=O)[O-])C1CC1 2511673 169243270 /nfs/dbraw/zinc/24/32/70/169243270.db2.gz IHWFMMMLMIDKCB-YFKPBYRVSA-N 0 0 129.159 0.198 50 0 in-vitro ACAARN [NH3+][C@@H](CC1CCC1)C(=O)[O-] 44138044 169243278 /nfs/dbraw/zinc/24/32/78/169243278.db2.gz SRGOJUDAJKUDAZ-LURJTMIESA-N 0 0 143.186 0.589 50 0 in-vitro ACAARN [NH3+][C@@H](CC(=O)[O-])C1CCOCC1 26896399 169243342 /nfs/dbraw/zinc/24/33/42/169243342.db2.gz LGOBVYUKERSQGZ-ZETCQYMHSA-N 0 0 173.212 0.215 50 0 ACAARN [NH3+][C@@H](CC(=O)[O-])c1nccs1 13357766 169243344 /nfs/dbraw/zinc/24/33/44/169243344.db2.gz RYXFYJOVBFTPTP-BYPYZUCNSA-N 0 0 172.209 0.618 50 0 in-vitro ACAARN [NH3+][C@@H](CC(=O)[O-])c1ccc(O)cc1 170333 169243402 /nfs/dbraw/zinc/24/34/02/169243402.db2.gz JYPHNHPXFNEZBR-QMMMGPOBSA-N 0 0 181.191 0.867 50 0 endogenous,in-man ACAARN [NH3+][C@@H](CC(=O)c1cccs1)C(=O)[O-] 5997537 169243419 /nfs/dbraw/zinc/24/34/19/169243419.db2.gz XUGCZDJCOYYMLB-YFKPBYRVSA-N 0 0 199.231 0.733 50 0 biogenic,in-vitro ACAARN [NH3+][C@@H](CC(=O)[O-])Cc1ccc(O)cc1 2504864 169243427 /nfs/dbraw/zinc/24/34/27/169243427.db2.gz VUNPIAMEJXBAFP-MRVPVSSYSA-N 0 0 195.218 0.737 50 0 ACAARN [NH3+][C@@H](CC(=O)[O-])c1ccccn1 19427408 169243481 /nfs/dbraw/zinc/24/34/81/169243481.db2.gz WCLGSNNEAOFFCL-LURJTMIESA-N 0 0 166.180 0.556 50 0 in-vitro ACAARN [NH3+][C@@H](CC(=O)[O-])c1ccncc1 19483327 169243585 /nfs/dbraw/zinc/24/35/85/169243585.db2.gz HELGKMIKUOPFTO-ZETCQYMHSA-N 0 0 166.180 0.556 50 0 ACAARN [NH3+][C@@H](CC(=O)[O-])Cc1ccncc1 2385876 169243656 /nfs/dbraw/zinc/24/36/56/169243656.db2.gz HPMMXBBRJNNDBV-MRVPVSSYSA-N 0 0 180.207 0.426 50 0 ACAARN [NH3+][C@@H](CC(=O)c1ccccc1)C(=O)[O-] 19523 169243758 /nfs/dbraw/zinc/24/37/58/169243758.db2.gz QXRCVKLRAOSZCP-QMMMGPOBSA-N 0 0 193.202 0.671 50 0 in-vitro ACAARN [NH3+][C@@H](CC1CCCC1)C(=O)[O-] 2045921 169243762 /nfs/dbraw/zinc/24/37/62/169243762.db2.gz KDYAKYRBGLKMAK-ZETCQYMHSA-N 0 0 157.213 0.979 50 0 in-vitro ACAARN [NH3+][C@@H](CC(=O)[O-])Cc1cccnc1 2385870 169243875 /nfs/dbraw/zinc/24/38/75/169243875.db2.gz OODABKPTGCZGHL-MRVPVSSYSA-N 0 0 180.207 0.426 50 0 ACAARN [NH3+][C@@H](CCc1ccncc1)C(=O)[O-] 37662939 169244164 /nfs/dbraw/zinc/24/41/64/169244164.db2.gz WHCQVPISOOTNON-QMMMGPOBSA-N 0 0 180.207 0.426 50 0 ACAARN [NH3+][C@@H](CCc1ccc(O)cc1)C(=O)[O-] 2572524 169244226 /nfs/dbraw/zinc/24/42/26/169244226.db2.gz LOOZZTFGSTZNRX-VIFPVBQESA-N 0 0 195.218 0.737 50 0 in-vitro ACAARN N[C@@H](CO)C(=O)OCc1ccccc1 35050974 169244349 /nfs/dbraw/zinc/24/43/49/169244349.db2.gz IIDNACBMUWTYIV-VIFPVBQESA-N 0 0 195.218 0.049 50 0 in-vitro ACAARN [NH3+][C@@H](CCc1ccccn1)C(=O)[O-] 12360599 169244357 /nfs/dbraw/zinc/24/43/57/169244357.db2.gz SJRUMPBLRJLYRM-QMMMGPOBSA-N 0 0 180.207 0.426 50 0 ACAARN [NH3+][C@@H](CF)CCC(=O)[O-] 5112944 169244485 /nfs/dbraw/zinc/24/44/85/169244485.db2.gz JXSIMEWQEWYRDJ-SCSAIBSYSA-N 0 0 135.138 0.148 50 0 ACAARN [NH3+][C@@H](CCOc1ccccc1)C(=O)[O-] 3652576 169244643 /nfs/dbraw/zinc/24/46/43/169244643.db2.gz OZTJTXTWPFGIHY-VIFPVBQESA-N 0 0 195.218 0.867 50 0 in-vitro ACAARN N[C@@H](C[NH2+]Cc1ccccc1)C(=O)[O-] 19943144 169244722 /nfs/dbraw/zinc/24/47/22/169244722.db2.gz GBGMJYPWCZYLAW-VIFPVBQESA-N 0 0 194.234 0.188 50 0 ACAARN [NH3+][C@@H](CCc1ccccc1O)C(=O)[O-] 95749114 169244838 /nfs/dbraw/zinc/24/48/38/169244838.db2.gz ORMODNFPWYQQHE-QMMMGPOBSA-N 0 0 195.218 0.737 50 0 ACAARN N[C@@H](CCO)C(F)(F)F 21997889 169244906 /nfs/dbraw/zinc/24/49/06/169244906.db2.gz IUHWBCZMCVRCST-VKHMYHEASA-N 0 0 143.108 0.258 50 0 in-vitro ACAARN [NH3+][C@@H](COCc1ccccc1)C(=O)[O-] 86010 169246160 /nfs/dbraw/zinc/24/61/60/169246160.db2.gz IDGQXGPQOGUGIX-VIFPVBQESA-N 0 0 195.218 0.615 50 0 biogenic,in-vitro ACAARN [NH3+][C@@H](Cc1ccc(F)cc1)C(=O)[O-] 113778 169246985 /nfs/dbraw/zinc/24/69/85/169246985.db2.gz XWHHYOYVRVGJJY-QMMMGPOBSA-N 0 0 183.182 0.780 50 0 biogenic,in-vitro ACAARN [NH3+][C@@H](Cc1ccccc1O)C(=O)[O-] 392004 169246999 /nfs/dbraw/zinc/24/69/99/169246999.db2.gz WRFPVMFCRNYQNR-ZETCQYMHSA-N 0 0 181.191 0.347 50 0 endogenous,in-man ACAARN [NH3+][C@@H](Cc1ccc(CO)cc1)C(=O)[O-] 4059893 169247072 /nfs/dbraw/zinc/24/70/72/169247072.db2.gz OXNUZCWFCJRJSU-VIFPVBQESA-N 0 0 195.218 0.133 50 0 ACAARN [NH3+][C@@H](Cc1ccco1)C(=O)[O-] 2385775 169247245 /nfs/dbraw/zinc/24/72/45/169247245.db2.gz RXZQHZDTHUUJQJ-LURJTMIESA-N 0 0 155.153 0.234 50 0 in-vitro ACAARN [NH3+][C@@H](Cc1ccccc1)NCC(=O)[O-] 19321203 169247325 /nfs/dbraw/zinc/24/73/25/169247325.db2.gz PBNAAOPKJMECGG-SECBINFHSA-N 0 0 194.234 0.188 50 0 ACAARN [NH3+][C@@H](Cc1cccnc1)C(=O)[O-] 4222893 169247332 /nfs/dbraw/zinc/24/73/32/169247332.db2.gz DFZVZEMNPGABKO-ZETCQYMHSA-N 0 0 166.180 0.036 50 0 biogenic,in-vitro ACAARN [NH3+][C@@H](Cc1ccccc1)[C@H](O)C(=O)[O-] 402657 169247394 /nfs/dbraw/zinc/24/73/94/169247394.db2.gz LDSJMFGYNFIFRK-IUCAKERBSA-N 0 0 195.218 0.002 50 0 in-vitro ACAARN [NH3+][C@@H](Cc1cscn1)C(=O)[O-] 2568081 169247448 /nfs/dbraw/zinc/24/74/48/169247448.db2.gz WBZIGVCQRXJYQD-YFKPBYRVSA-N 0 0 172.209 0.098 50 0 in-vitro ACAARN [NH3+][C@@H](Cc1ccccc1F)C(=O)[O-] 113791 169247552 /nfs/dbraw/zinc/24/75/52/169247552.db2.gz NYCRCTMDYITATC-QMMMGPOBSA-N 0 0 183.182 0.780 50 0 biogenic,in-vitro ACAARN [NH3+][C@@H](Cc1ccsc1)C(=O)[O-] 334439 169247555 /nfs/dbraw/zinc/24/75/55/169247555.db2.gz VOIZSAUUYAGTMS-LURJTMIESA-N 0 0 171.221 0.703 50 0 ACAARN [NH3+][C@@H](Cc1cccc(F)c1)C(=O)[O-] 113783 169247598 /nfs/dbraw/zinc/24/75/98/169247598.db2.gz VWHRYODZTDMVSS-QMMMGPOBSA-N 0 0 183.182 0.780 50 0 biogenic,in-vitro ACAARN [NH3+][C@@H](C[C@@H]1CCCCO1)C(=O)[O-] 36231074 169247634 /nfs/dbraw/zinc/24/76/34/169247634.db2.gz XHRQGKXGXSRDQV-BQBZGAKWSA-N 0 0 173.212 0.358 50 0 in-vitro ACAARN [NH3+][C@@H](C[C@H](O)c1ccccc1)C(=O)[O-] 34723213 169247758 /nfs/dbraw/zinc/24/77/58/169247758.db2.gz WQLIGWIJZBHBFM-IUCAKERBSA-N 0 0 195.218 0.522 50 0 in-vitro ACAARN [NH3+][C@@H](Cc1ccoc1)C(=O)[O-] 13352142 169247779 /nfs/dbraw/zinc/24/77/79/169247779.db2.gz ZAFNLUPTKPOREL-LURJTMIESA-N 0 0 155.153 0.234 50 0 ACAARN [NH3+][C@@H](Cc1ccccc1)[C@@H](O)C(=O)[O-] 402659 169247782 /nfs/dbraw/zinc/24/77/82/169247782.db2.gz LDSJMFGYNFIFRK-DTWKUNHWSA-N 0 0 195.218 0.002 50 0 in-vitro ACAARN [NH3+][C@@H](Cc1cccc(O)c1)C(=O)[O-] 392006 169247795 /nfs/dbraw/zinc/24/77/95/169247795.db2.gz JZKXXXDKRQWDET-QMMMGPOBSA-N 0 0 181.191 0.347 50 0 in-man ACAARN [NH3+][C@@H](C[C@@H](O)c1ccccc1)C(=O)[O-] 13545993 169247807 /nfs/dbraw/zinc/24/78/07/169247807.db2.gz WQLIGWIJZBHBFM-DTWKUNHWSA-N 0 0 195.218 0.522 50 0 in-vitro ACAARN [NH3+][C@@H](Cc1ccccn1)C(=O)[O-] 2560974 169247868 /nfs/dbraw/zinc/24/78/68/169247868.db2.gz PDRJLZDUOULRHE-ZETCQYMHSA-N 0 0 166.180 0.036 50 0 in-vitro ACAARN [NH3+][C@@H](Cc1nccs1)C(=O)[O-] 2539413 169247935 /nfs/dbraw/zinc/24/79/35/169247935.db2.gz PXFXXRSFSGRBRT-BYPYZUCNSA-N 0 0 172.209 0.098 50 0 in-vitro ACAARN [NH3+][C@@H](CSc1ccncc1)C(=O)[O-] 20744409 169247939 /nfs/dbraw/zinc/24/79/39/169247939.db2.gz WPLFLSIMHPGXJO-ZETCQYMHSA-N 0 0 198.247 0.586 50 0 ACAARN [NH3+][C@@H](Cc1cncc(F)c1)C(=O)[O-] 44294106 169248022 /nfs/dbraw/zinc/24/80/22/169248022.db2.gz CDSNBGBPJCXKNW-ZETCQYMHSA-N 0 0 184.170 0.175 50 0 ACAARN [NH3+][C@@H](Cc1cncs1)C(=O)[O-] 44284709 169248041 /nfs/dbraw/zinc/24/80/41/169248041.db2.gz XEGDVXZYFYKJJR-YFKPBYRVSA-N 0 0 172.209 0.098 50 0 ACAARN N[C@@H]([C@@H]1CCOC1)C(F)(F)F 82670518 169248076 /nfs/dbraw/zinc/24/80/76/169248076.db2.gz JOWFPQPRIGAJRY-UHNVWZDZSA-N 0 0 169.146 0.913 50 0 ACAARN N[C@@H](NC=O)C(Cl)(Cl)Cl 19899178 169248197 /nfs/dbraw/zinc/24/81/97/169248197.db2.gz OVNMLLDTMRZBRY-REOHCLBHSA-N 0 0 191.445 0.387 50 0 ACAARN [NH3+][C@@H](C[C@H]1CCCCO1)C(=O)[O-] 36231075 169248229 /nfs/dbraw/zinc/24/82/29/169248229.db2.gz XHRQGKXGXSRDQV-RQJHMYQMSA-N 0 0 173.212 0.358 50 0 in-vitro ACAARN [NH3+][C@@H](Cc1cccs1)C(=O)[O-] 4141711 169248250 /nfs/dbraw/zinc/24/82/50/169248250.db2.gz WTOFYLAWDLQMBZ-LURJTMIESA-N 0 0 171.221 0.703 50 0 biogenic,in-vivo ACAARN [NH3+][C@@H](Cc1ccccc1)C(=O)[O-] 105196 169248309 /nfs/dbraw/zinc/24/83/09/169248309.db2.gz COLNVLDHVKWLRT-QMMMGPOBSA-N 0 0 165.192 0.641 50 0 endogenous,fda ACAARN [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-] 266964 169248313 /nfs/dbraw/zinc/24/83/13/169248313.db2.gz OUYCCCASQSFEME-QMMMGPOBSA-N 0 0 181.191 0.347 50 0 endogenous,fda ACAARN [NH3+][C@@H](Cc1ccc(O)c(F)c1)C(=O)[O-] 119457 169248395 /nfs/dbraw/zinc/24/83/95/169248395.db2.gz VIIAUOZUUGXERI-ZETCQYMHSA-N 0 0 199.181 0.486 50 0 in-vivo ACAARN [NH3+][C@@H](Cc1ccncc1)C(=O)[O-] 2385772 169248498 /nfs/dbraw/zinc/24/84/98/169248498.db2.gz FQFVANSXYKWQOT-ZETCQYMHSA-N 0 0 166.180 0.036 50 0 ACAARN [NH3+][C@@H](Cc1ccc(O)cc1F)C(=O)[O-] 2539793 169248605 /nfs/dbraw/zinc/24/86/05/169248605.db2.gz WEJIXBMNLWITCR-QMMMGPOBSA-N 0 0 199.181 0.486 50 0 ACAARN [NH3+][C@@H](c1ccccc1F)[C@H](O)C(=O)[O-] 8700583 169248970 /nfs/dbraw/zinc/24/89/70/169248970.db2.gz UVPUCKXUPWNMOE-YUMQZZPRSA-N 0 0 199.181 0.271 50 0 ACAARN [NH3+][C@@H](c1ccccc1)[C@H](O)C(=O)[O-] 2597520 169249257 /nfs/dbraw/zinc/24/92/57/169249257.db2.gz RZARFIRJROUVLM-YUMQZZPRSA-N 0 0 181.191 0.132 50 0 in-vitro ACAARN N[C@@H](c1ccccc1)c1nc[nH]n1 42040958 169249313 /nfs/dbraw/zinc/24/93/13/169249313.db2.gz JZYNFNZPGIODPL-QMMMGPOBSA-N 0 0 174.207 0.853 50 0 in-vitro ACAARN [NH3+][C@@H](c1ccccc1)[C@@H](O)C(=O)[O-] 2567339 169249520 /nfs/dbraw/zinc/24/95/20/169249520.db2.gz RZARFIRJROUVLM-JGVFFNPUSA-N 0 0 181.191 0.132 50 0 in-vitro ACAARN [NH3+][C@@H](c1ccc(F)cc1)[C@H](O)C(=O)[O-] 8700592 169249639 /nfs/dbraw/zinc/24/96/39/169249639.db2.gz MGNTZYNDHDKPQD-YUMQZZPRSA-N 0 0 199.181 0.271 50 0 ACAARN [NH3+][C@@H](c1cccc(F)c1)[C@H](O)C(=O)[O-] 40710627 169249662 /nfs/dbraw/zinc/24/96/62/169249662.db2.gz XVPSWGNJNOSORO-YUMQZZPRSA-N 0 0 199.181 0.271 50 0 ACAARN N[C@@H]([C@H]1CCOC1)C(F)(F)F 82670522 169249674 /nfs/dbraw/zinc/24/96/74/169249674.db2.gz JOWFPQPRIGAJRY-WHFBIAKZSA-N 0 0 169.146 0.913 50 0 ACAARN [NH3+][C@@H]1CC=CC[C@H]1C(=O)[O-] 2517002 169250236 /nfs/dbraw/zinc/25/02/36/169250236.db2.gz CQINMZNDBYQHKR-PHDIDXHHSA-N 0 0 141.170 0.365 50 0 in-vitro ACAARN [NH3+][C@@H]1C=CCC[C@@H]1C(=O)[O-] 2526822 169250281 /nfs/dbraw/zinc/25/02/81/169250281.db2.gz CIXNUOPCFXQTTK-NTSWFWBYSA-N 0 0 141.170 0.365 50 0 ACAARN N[C@@H]1C(=O)Nc2ccccc21 19089360 169250323 /nfs/dbraw/zinc/25/03/23/169250323.db2.gz KOURBIFKJIEMRK-ZETCQYMHSA-N 0 0 148.165 0.639 50 0 in-vitro ACAARN [NH3+][C@@H]1CC=CC[C@@H]1C(=O)[O-] 2526821 169250455 /nfs/dbraw/zinc/25/04/55/169250455.db2.gz CQINMZNDBYQHKR-NTSWFWBYSA-N 0 0 141.170 0.365 50 0 in-vitro ACAARN [NH3+][C@@H]1C=CC=C(C(=O)[O-])C1 968069 169250492 /nfs/dbraw/zinc/25/04/92/169250492.db2.gz KFNRJXCQEJIBER-ZCFIWIBFSA-N 0 0 139.154 0.285 50 0 in-vivo,metabolite ACAARN N[C@@H]1C(=O)Nc2cc(F)ccc21 100287421 169250909 /nfs/dbraw/zinc/25/09/09/169250909.db2.gz VLZOVMFWVXRIEM-ZETCQYMHSA-N 0 0 166.155 0.778 50 0 in-vitro ACAARN N[C@@H]1CC1(F)F 35598503 169250912 /nfs/dbraw/zinc/25/09/12/169250912.db2.gz ZZZWPZNCTRVYMD-UWTATZPHSA-N 0 0 93.076 0.353 50 0 in-vitro ACAARN [NH3+][C@@H]1C=CCC[C@H]1C(=O)[O-] 33798205 169250969 /nfs/dbraw/zinc/25/09/69/169250969.db2.gz CIXNUOPCFXQTTK-PHDIDXHHSA-N 0 0 141.170 0.365 50 0 ACAARN N[C@@H]1C(=O)Nc2ccc(F)cc21 15635543 169251245 /nfs/dbraw/zinc/25/12/45/169251245.db2.gz CCHUQLXBDSMRIX-ZETCQYMHSA-N 0 0 166.155 0.778 50 0 in-vitro ACAARN [NH3+][C@@H]1CC=C(C(=O)[O-])C1 13516293 169251326 /nfs/dbraw/zinc/25/13/26/169251326.db2.gz CVVDYLXTNDBWJC-RXMQYKEDSA-N 0 0 127.143 0.119 50 0 ACAARN [NH3+][C@@H]1CCCC[C@@H]1CC(=O)[O-] 34287782 169251740 /nfs/dbraw/zinc/25/17/40/169251740.db2.gz JZCXXLRGQVHYQJ-RNFRBKRXSA-N 0 0 157.213 0.979 50 0 ACAARN [NH3+][C@@H]1CCCC[C@@H]1C(=O)[O-] 4202336 169251951 /nfs/dbraw/zinc/25/19/51/169251951.db2.gz USQHEVWOPJDAAX-NTSWFWBYSA-N 0 0 143.186 0.589 50 0 in-vitro ACAARN [NH3+][C@@H]1CCC[C@@H](C(=O)[O-])C1 2169605 169251977 /nfs/dbraw/zinc/25/19/77/169251977.db2.gz CKTUXQBZPWBFDX-PHDIDXHHSA-N 0 0 143.186 0.589 50 0 ACAARN [NH3+][C@@H]1CCCCC[C@H]1C(=O)[O-] 4202487 169252004 /nfs/dbraw/zinc/25/20/04/169252004.db2.gz QKYSUVFRBTZYIQ-RNFRBKRXSA-N 0 0 157.213 0.979 50 0 ACAARN [NH3+][C@@H]1CCCC[C@H]1C(=O)[O-] 4202334 169252116 /nfs/dbraw/zinc/25/21/16/169252116.db2.gz USQHEVWOPJDAAX-PHDIDXHHSA-N 0 0 143.186 0.589 50 0 in-vitro ACAARN [NH3+][C@@H]1CCCCC[C@@H]1C(=O)[O-] 4202486 169252449 /nfs/dbraw/zinc/25/24/49/169252449.db2.gz QKYSUVFRBTZYIQ-NKWVEPMBSA-N 0 0 157.213 0.979 50 0 ACAARN [NH3+][C@@H]1CCC[C@H](S(=O)(=O)[O-])C1 139113928 169252829 /nfs/dbraw/zinc/25/28/29/169252829.db2.gz GQLSXNXLLLRPMO-RITPCOANSA-N 0 0 179.241 0.144 50 0 in-vitro ACAARN [NH3+][C@@H]1CCC[C@H]1C(=O)[O-] 1558054 169253005 /nfs/dbraw/zinc/25/30/05/169253005.db2.gz JWYOAMOZLZXDER-RFZPGFLSSA-N 0 0 129.159 0.198 50 0 in-vitro ACAARN [NH3+][C@@H]1CCC[C@H]1CC(=O)[O-] 4202469 169253477 /nfs/dbraw/zinc/25/34/77/169253477.db2.gz IMDAVSSIQLXONL-NTSWFWBYSA-N 0 0 143.186 0.589 50 0 ACAARN [NH3+][C@@H]1CCC[C@H](C(=O)[O-])C1 2169608 169253488 /nfs/dbraw/zinc/25/34/88/169253488.db2.gz CKTUXQBZPWBFDX-NTSWFWBYSA-N 0 0 143.186 0.589 50 0 in-vitro ACAARN [NH3+][C@@H]1CCC[C@@H](S(=O)(=O)[O-])C1 139113704 169253518 /nfs/dbraw/zinc/25/35/18/169253518.db2.gz GQLSXNXLLLRPMO-PHDIDXHHSA-N 0 0 179.241 0.144 50 0 in-vitro ACAARN [NH3+][C@@H]1CCC[C@@H]1C(=O)[O-] 4161 169253599 /nfs/dbraw/zinc/25/35/99/169253599.db2.gz JWYOAMOZLZXDER-CRCLSJGQSA-N 0 0 129.159 0.198 50 0 in-vitro ACAARN [NH3+][C@@H]1CC[C@@](F)(C(=O)[O-])C1 88613793 169255179 /nfs/dbraw/zinc/25/51/79/169255179.db2.gz HRGGNZAIHYNTCH-XINAWCOVSA-N 0 0 147.149 0.291 50 0 ACAARN [NH3+][C@@H]1CC[C@](F)(C(=O)[O-])C1 88613792 169255209 /nfs/dbraw/zinc/25/52/09/169255209.db2.gz HRGGNZAIHYNTCH-INEUFUBQSA-N 0 0 147.149 0.291 50 0 ACAARN [NH3+][C@@H]1CC[C@@H](C(=O)[O-])C1 4202465 169255242 /nfs/dbraw/zinc/25/52/42/169255242.db2.gz MLLSSTJTARJLHK-RFZPGFLSSA-N 0 0 129.159 0.198 50 0 in-vitro ACAARN N[C@@H]1CCOc2ccccc2C1=O 36455983 169255447 /nfs/dbraw/zinc/25/54/47/169255447.db2.gz DUNJIIVHSHUCAW-MRVPVSSYSA-N 0 0 177.203 0.979 50 0 ACAARN [NH3+][C@@H]1CC[C@H](CC(=O)[O-])C1 72266091 169255596 /nfs/dbraw/zinc/25/55/96/169255596.db2.gz OZYOYXWJIWFPHA-NTSWFWBYSA-N 0 0 143.186 0.589 50 0 ACAARN [NH3+][C@@H]1CC[C@H](C(=O)[O-])C1 4202467 169255884 /nfs/dbraw/zinc/25/58/84/169255884.db2.gz MLLSSTJTARJLHK-CRCLSJGQSA-N 0 0 129.159 0.198 50 0 in-vitro ACAARN [NH3+][C@H]1CC[C@H](C(=O)[O-])CC1 100004961 169256164 /nfs/dbraw/zinc/25/61/64/169256164.db2.gz DRNGLYHKYPNTEA-OLQVQODUSA-N 0 0 143.186 0.589 50 0 in-vitro ACAARN [NH3+][C@@H]1COc2ncccc21 25922365 169256473 /nfs/dbraw/zinc/25/64/73/169256473.db2.gz FVFOKJAXSFMXAT-ZCFIWIBFSA-N 0 0 136.154 0.474 50 0 in-vitro ACAARN [NH3+][C@@H]1CS(=O)(=O)Cc2ccccc21 89222868 169256988 /nfs/dbraw/zinc/25/69/88/169256988.db2.gz NQQQZIIUCBAOSL-SECBINFHSA-N 0 0 197.259 0.615 50 0 in-vitro ACAARN [NH3+][C@@H]1COC[C@H]1OCc1ccccc1 252532922 169257472 /nfs/dbraw/zinc/25/74/72/169257472.db2.gz FLOAQOCISFKVAN-GHMZBOCLSA-N 0 0 193.246 0.929 50 0 ACAARN [NH3+][C@@H]1COc2ccccc2[C@@H]1O 3608785 169257746 /nfs/dbraw/zinc/25/77/46/169257746.db2.gz HCUMBNVFLOJFSA-APPZFPTMSA-N 0 0 165.192 0.440 50 0 in-vitro ACAARN [NH3+][C@@H]1COc2ccccc2[C@H]1O 3608788 169257788 /nfs/dbraw/zinc/25/77/88/169257788.db2.gz HCUMBNVFLOJFSA-VXNVDRBHSA-N 0 0 165.192 0.440 50 0 in-vitro ACAARN [NH3+][C@@H]1C[C@H](C(=O)[O-])[C@H]2C[C@H]21 39083041 169258509 /nfs/dbraw/zinc/25/85/09/169258509.db2.gz YHRBJUYWYRBRMU-BGPJRJDNSA-N 0 0 141.170 0.054 50 0 ACAARN N[C@@H]1N=CN=C2N=NC=C21 20230332 169259053 /nfs/dbraw/zinc/25/90/53/169259053.db2.gz VAOHIJMLMILFFA-SCSAIBSYSA-N 0 0 135.130 0.061 50 0 ACAARN N[C@@H]1NC(=O)c2ccccc21 39598854 169260190 /nfs/dbraw/zinc/26/01/90/169260190.db2.gz XTVJFMACICVAGW-SSDOTTSWSA-N 0 0 148.165 0.387 50 0 ACAARN [NH3+][C@@]1(C(=O)[O-])C[C@@H]1c1ccccc1 6116481 169260452 /nfs/dbraw/zinc/26/04/52/169260452.db2.gz MRUPFDZGTJQLCH-SCZZXKLOSA-N 0 0 177.203 0.956 50 0 ACAARN [NH3+][C@@]1(C(=O)[O-])C[C@@H]2CC[C@H]1C2 8575885 169260523 /nfs/dbraw/zinc/26/05/23/169260523.db2.gz MPUVBVXDFRDIPT-CHKWXVPMSA-N 0 0 155.197 0.589 50 0 in-vitro ACAARN [NH3+][C@@]1(C(=O)[O-])CCCSC1 61572464 169260535 /nfs/dbraw/zinc/26/05/35/169260535.db2.gz CEBWQLZTRFNDJU-LURJTMIESA-N 0 0 161.226 0.296 50 0 biogenic,in-vitro ACAARN [NH3+][C@@]1(C(=O)[O-])C[C@@H]1c1cccc(O)c1 13453814 169260594 /nfs/dbraw/zinc/26/05/94/169260594.db2.gz QJIGJBFNKLGGML-SCZZXKLOSA-N 0 0 193.202 0.662 50 0 ACAARN N[C@@](CO)(c1ccc[nH]1)C(F)(F)F 299805554 169260600 /nfs/dbraw/zinc/26/06/00/169260600.db2.gz UTEAIOYUCXSUAU-LURJTMIESA-N 0 0 194.156 0.723 50 0 ACAARN N[C@@H]1c2ccccc2CS1(=O)=O 256012030 169260616 /nfs/dbraw/zinc/26/06/16/169260616.db2.gz XUQVJUHSNZHUJF-QMMMGPOBSA-N 0 0 183.232 0.572 50 0 ACAARN [NH3+][C@@]1(C(=O)[O-])C[C@H]2CC[C@@H]1C2 402686 169260618 /nfs/dbraw/zinc/26/06/18/169260618.db2.gz MPUVBVXDFRDIPT-BBVRLYRLSA-N 0 0 155.197 0.589 50 0 ACAARN [NH3+][C@@]1(C(=O)[O-])CCOc2ccccc21 3677090 169260667 /nfs/dbraw/zinc/26/06/67/169260667.db2.gz FZXIFTMHVUISOO-JTQLQIEISA-N 0 0 193.202 0.708 50 0 biogenic,in-vitro ACAARN [NH3+][C@@]1(C(=O)[O-])C[C@H]1c1cccc(O)c1 3644478 169260829 /nfs/dbraw/zinc/26/08/29/169260829.db2.gz QJIGJBFNKLGGML-WPRPVWTQSA-N 0 0 193.202 0.662 50 0 ACAARN [NH3+][C@@]1(C(=O)[O-])CCc2ccccc21 1665170 169260856 /nfs/dbraw/zinc/26/08/56/169260856.db2.gz HTTPGMNPPMMMOP-JTQLQIEISA-N 0 0 177.203 0.871 50 0 biogenic,in-vitro ACAARN [NH3+][C@@]1(C(=O)[O-])CC2CC1C2 1731942 169260978 /nfs/dbraw/zinc/26/09/78/169260978.db2.gz TTXIONZBSAQHGU-QIYZCZBYSA-N 0 0 141.170 0.198 50 0 ACAARN [NH3+][C@@]1(C(=O)[O-])C[C@H]1c1ccccc1 39208804 169260991 /nfs/dbraw/zinc/26/09/91/169260991.db2.gz MRUPFDZGTJQLCH-WPRPVWTQSA-N 0 0 177.203 0.956 50 0 ACAARN N[C@@H]1Oc2ccc(CCO)cc2O1 98180664 169260997 /nfs/dbraw/zinc/26/09/97/169260997.db2.gz HCGRAOSBMJKYBS-SECBINFHSA-N 0 0 181.191 0.235 50 0 ACAARN [NH3+][C@@]1(C(=O)[O-])CC2CCC1CC2 12506772 169261009 /nfs/dbraw/zinc/26/10/09/169261009.db2.gz ILNAWZRUSSBUFI-IEIXJENWSA-N 0 0 169.224 0.979 50 0 ACAARN [NH3+][C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-] 2512462 169261083 /nfs/dbraw/zinc/26/10/83/169261083.db2.gz FCYFJGGJCJDCPB-BNHYGAARSA-N 0 0 153.181 0.220 50 0 ACAARN [NH3+][C@@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1C2 12405107 169261103 /nfs/dbraw/zinc/26/11/03/169261103.db2.gz JSYLGUSANAWARQ-VZFHVOOUSA-N 0 0 155.197 0.444 50 0 ACAARN [NH3+][C@@]1(C(=O)[O-])COc2ccccc2C1 82891978 169261275 /nfs/dbraw/zinc/26/12/75/169261275.db2.gz LUPYOBMQIAPLHC-SNVBAGLBSA-N 0 0 193.202 0.404 50 0 in-vitro ACAARN [NH3+][C@@]1(C(=O)[O-])CCc2ccccc2C1 4262273 169261317 /nfs/dbraw/zinc/26/13/17/169261317.db2.gz CDULPPOISZOUTK-NSHDSACASA-N 0 0 191.230 0.957 50 0 in-vivo ACAARN N[C@@]1(C(F)(F)F)CCOC1 60280082 169261334 /nfs/dbraw/zinc/26/13/34/169261334.db2.gz GCSHUWRZDOUZNN-BYPYZUCNSA-N 0 0 155.119 0.667 50 0 in-vitro ACAARN N[C@@]1(C(F)(F)F)CCCNC1=O 38879177 169261534 /nfs/dbraw/zinc/26/15/34/169261534.db2.gz HVRIFCKBSBHELV-YFKPBYRVSA-N 0 0 182.145 0.156 50 0 ACAARN [NH3+][C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)[O-] 401627 169261602 /nfs/dbraw/zinc/26/16/02/169261602.db2.gz JSYLGUSANAWARQ-JRTVQGFMSA-N 0 0 155.197 0.444 50 0 ACAARN [NH3+][C@H](C(=O)[O-])[C@@H](O)c1cccs1 1702611 169261795 /nfs/dbraw/zinc/26/17/95/169261795.db2.gz GNUCLSFLDHLOBV-WDSKDSINSA-N 0 0 187.220 0.193 50 0 in-vitro ACAARN [NH3+][C@H](C(=O)[O-])[C@@H]1CCOC2(CCC2)C1 86904091 169261799 /nfs/dbraw/zinc/26/17/99/169261799.db2.gz GNLBTSUUPGNIPG-SFYZADRCSA-N 0 0 199.250 0.748 50 0 ACAARN [NH3+][C@H](C(=O)[O-])C1CCC1 22013239 169261800 /nfs/dbraw/zinc/26/18/00/169261800.db2.gz FZENWFNLDOYYFB-YFKPBYRVSA-N 0 0 129.159 0.198 50 0 in-vitro ACAARN [NH3+][C@H](C(=O)[O-])c1ccc(O)cc1 6667724 169261846 /nfs/dbraw/zinc/26/18/46/169261846.db2.gz LJCWONGJFPCTTL-ZETCQYMHSA-N 0 0 167.164 0.477 50 0 endogenous,in-man ACAARN [NH3+][C@H](C(=O)[O-])C1CCCC1 2042759 169261856 /nfs/dbraw/zinc/26/18/56/169261856.db2.gz XBPKRVHTESHFAA-LURJTMIESA-N 0 0 143.186 0.589 50 0 in-vitro ACAARN [NH3+][C@H](C(=O)[O-])[C@H]1CC=CCC1 4202386 169261901 /nfs/dbraw/zinc/26/19/01/169261901.db2.gz PWXCLVASQNMYJV-BQBZGAKWSA-N 0 0 155.197 0.755 50 0 ACAARN [NH3+][C@H](C(=O)[O-])c1ccc(CO)cc1 6512344 169261944 /nfs/dbraw/zinc/26/19/44/169261944.db2.gz IVQDNDSBHMVGLM-QMMMGPOBSA-N 0 0 181.191 0.263 50 0 ACAARN [NH3+][C@H](C(=O)[O-])[C@H](O)c1ccccc1 34162 169261948 /nfs/dbraw/zinc/26/19/48/169261948.db2.gz VHVGNTVUSQUXPS-JGVFFNPUSA-N 0 0 181.191 0.132 50 0 endogenous,in-man ACAARN [NH3+][C@H](C(=O)[O-])c1cccc(O)c1 2568216 169261999 /nfs/dbraw/zinc/26/19/99/169261999.db2.gz DQLYTFPAEVJTFM-ZETCQYMHSA-N 0 0 167.164 0.477 50 0 biogenic,in-vitro ACAARN [NH3+][C@H](C(=O)[O-])[C@@H]1CC=CCC1 4202385 169262017 /nfs/dbraw/zinc/26/20/17/169262017.db2.gz PWXCLVASQNMYJV-RQJHMYQMSA-N 0 0 155.197 0.755 50 0 ACAARN [NH3+][C@H](C(=O)[O-])C1CCCCC1 12359312 169262091 /nfs/dbraw/zinc/26/20/91/169262091.db2.gz WAMWSIDTKSNDCU-ZETCQYMHSA-N 0 0 157.213 0.979 50 0 biogenic,in-vivo ACAARN [NH3+][C@H](C(=O)[O-])[C@H](O)Cc1ccccc1 38812054 169262100 /nfs/dbraw/zinc/26/21/00/169262100.db2.gz CMGJFSCKGIKDJV-BDAKNGLRSA-N 0 0 195.218 0.002 50 0 in-vitro ACAARN [NH3+][C@H](C(=O)[O-])[C@@H](O)Cc1ccccc1 76636334 169262205 /nfs/dbraw/zinc/26/22/05/169262205.db2.gz CMGJFSCKGIKDJV-IUCAKERBSA-N 0 0 195.218 0.002 50 0 in-vitro ACAARN [NH3+][C@H](C(=O)[O-])c1ccc2c(c1)OCO2 2570797 169262281 /nfs/dbraw/zinc/26/22/81/169262281.db2.gz VFERSVITJKMHLM-QMMMGPOBSA-N 0 0 195.174 0.500 50 0 in-vitro ACAARN [NH3+][C@@]1(CC(=O)[O-])CCSC1 83269446 169262457 /nfs/dbraw/zinc/26/24/57/169262457.db2.gz QFQRTMYPJYTBKO-ZCFIWIBFSA-N 0 0 161.226 0.296 50 0 in-vitro ACAARN [NH3+][C@H](C(=O)[O-])c1cc(O)cc(O)c1 968043 169262551 /nfs/dbraw/zinc/26/25/51/169262551.db2.gz HOOWCUZPEFNHDT-ZETCQYMHSA-N 0 0 183.163 0.182 50 0 in-vivo ACAARN [NH3+][C@H](C(=O)[O-])[C@H]1C=CCCC1 4411147 169262644 /nfs/dbraw/zinc/26/26/44/169262644.db2.gz PYQPZOZULLHXKK-BQBZGAKWSA-N 0 0 155.197 0.755 50 0 ACAARN [NH3+][C@H](C(=O)[O-])c1ccc(F)cc1 388691 169262685 /nfs/dbraw/zinc/26/26/85/169262685.db2.gz JKFYKCYQEWQPTM-ZETCQYMHSA-N 0 0 169.155 0.910 50 0 in-vitro ACAARN [NH3+][C@H](C(=O)[O-])[C@@H](O)c1ccccc1 34161 169262701 /nfs/dbraw/zinc/26/27/01/169262701.db2.gz VHVGNTVUSQUXPS-YUMQZZPRSA-N 0 0 181.191 0.132 50 0 endogenous,in-man ACAARN [NH3+][C@H](C(=O)[O-])[C@@H]1C=CCCC1 4411148 169262725 /nfs/dbraw/zinc/26/27/25/169262725.db2.gz PYQPZOZULLHXKK-RQJHMYQMSA-N 0 0 155.197 0.755 50 0 ACAARN [NH3+][C@H](C(=O)[O-])C1Cc2ccccc2C1 6117199 169262825 /nfs/dbraw/zinc/26/28/25/169262825.db2.gz GUDHMDVRURNAHL-JTQLQIEISA-N 0 0 191.230 0.813 50 0 in-vivo ACAARN [NH3+][C@H](C(=O)[O-])c1cccc(F)c1 4202372 169262923 /nfs/dbraw/zinc/26/29/23/169262923.db2.gz LVYBCZIDQKJNFP-ZETCQYMHSA-N 0 0 169.155 0.910 50 0 biogenic,in-vitro ACAARN [NH3+][C@H](C(=O)[O-])[C@H]1CCOC2(CCC2)C1 86904093 169262951 /nfs/dbraw/zinc/26/29/51/169262951.db2.gz GNLBTSUUPGNIPG-YUMQZZPRSA-N 0 0 199.250 0.748 50 0 ACAARN [NH3+][C@H](C(=O)[O-])[C@H](O)c1cccs1 1702612 169263036 /nfs/dbraw/zinc/26/30/36/169263036.db2.gz GNUCLSFLDHLOBV-NTSWFWBYSA-N 0 0 187.220 0.193 50 0 in-vitro ACAARN [NH3+][C@H](C(=O)[O-])c1cscn1 34244159 169263197 /nfs/dbraw/zinc/26/31/97/169263197.db2.gz LHNDLTCCZWUZIS-BYPYZUCNSA-N 0 0 158.182 0.228 50 0 ACAARN [NH3+][C@H](CC1CCC1)C(=O)[O-] 43898874 169263330 /nfs/dbraw/zinc/26/33/30/169263330.db2.gz SRGOJUDAJKUDAZ-ZCFIWIBFSA-N 0 0 143.186 0.589 50 0 ACAARN [NH3+][C@H](CC(=O)[O-])c1ccccn1 19427410 169263398 /nfs/dbraw/zinc/26/33/98/169263398.db2.gz WCLGSNNEAOFFCL-ZCFIWIBFSA-N 0 0 166.180 0.556 50 0 in-vitro ACAARN [NH3+][C@H](CC(=O)[O-])c1cccnc1 1471036 169263401 /nfs/dbraw/zinc/26/34/01/169263401.db2.gz QOTCEJINJFHMLO-SSDOTTSWSA-N 0 0 166.180 0.556 50 0 biogenic,in-vitro ACAARN [NH3+][C@H](CC(=O)[O-])C1CCCC1 2586194 169263403 /nfs/dbraw/zinc/26/34/03/169263403.db2.gz SPOIBOUMGDWHCR-SSDOTTSWSA-N 0 0 157.213 0.979 50 0 ACAARN [NH3+][C@H](CC(=O)[O-])Cc1ccc(O)cc1 2386832 169263443 /nfs/dbraw/zinc/26/34/43/169263443.db2.gz VUNPIAMEJXBAFP-QMMMGPOBSA-N 0 0 195.218 0.737 50 0 in-vitro ACAARN [NH3+][C@H](C(=O)[O-])c1ccsc1 5274028 169263482 /nfs/dbraw/zinc/26/34/82/169263482.db2.gz BVGBBSAQOQTNGF-YFKPBYRVSA-N 0 0 157.194 0.833 50 0 in-vitro ACAARN [NH3+][C@H](CC(=O)[O-])c1ccco1 4240807 169263512 /nfs/dbraw/zinc/26/35/12/169263512.db2.gz YIKVKIOGYSPIMP-RXMQYKEDSA-N 0 0 155.153 0.754 50 0 in-vitro ACAARN [NH3+][C@H](CC1CCC(O)CC1)C(=O)[O-] 103015671 169263642 /nfs/dbraw/zinc/26/36/42/169263642.db2.gz HUGAWXCWXHSPBW-KAVNDROISA-N 0 0 187.239 0.340 50 0 ACAARN [NH3+][C@H](CC1CC1)C(=O)[O-] 8076534 169263791 /nfs/dbraw/zinc/26/37/91/169263791.db2.gz XGUXJMWPVJQIHI-RXMQYKEDSA-N 0 0 129.159 0.198 50 0 in-vitro ACAARN [NH3+][C@H](CC(=O)[O-])c1ccc(O)cc1 170331 169263807 /nfs/dbraw/zinc/26/38/07/169263807.db2.gz JYPHNHPXFNEZBR-MRVPVSSYSA-N 0 0 181.191 0.867 50 0 endogenous,in-man ACAARN [NH3+][C@H](C(=O)[O-])c1ccccc1F 388689 169263818 /nfs/dbraw/zinc/26/38/18/169263818.db2.gz CGNMJIBUVDGMIY-ZETCQYMHSA-N 0 0 169.155 0.910 50 0 biogenic,in-vivo ACAARN [NH3+][C@H](C(=O)[O-])c1cccnc1 4202359 169263860 /nfs/dbraw/zinc/26/38/60/169263860.db2.gz WJKDJKGHCRHSLB-LURJTMIESA-N 0 0 152.153 0.166 50 0 biogenic,in-vitro ACAARN [NH3+][C@H](C(=O)[O-])c1ccccn1 4202360 169263937 /nfs/dbraw/zinc/26/39/37/169263937.db2.gz JTOBAFRWEGCWGI-LURJTMIESA-N 0 0 152.153 0.166 50 0 in-vitro ACAARN [NH3+][C@H](CC(=O)c1cccs1)C(=O)[O-] 5997539 169264022 /nfs/dbraw/zinc/26/40/22/169264022.db2.gz XUGCZDJCOYYMLB-RXMQYKEDSA-N 0 0 199.231 0.733 50 0 biogenic,in-vitro ACAARN [NH3+][C@H](C(=O)[O-])c1ccccc1 154475 169264037 /nfs/dbraw/zinc/26/40/37/169264037.db2.gz ZGUNAGUHMKGQNY-ZETCQYMHSA-N 0 0 151.165 0.771 50 0 endogenous,in-man ACAARN [NH3+][C@H](CC(=O)[O-])c1ccncc1 19483329 169264098 /nfs/dbraw/zinc/26/40/98/169264098.db2.gz HELGKMIKUOPFTO-SSDOTTSWSA-N 0 0 166.180 0.556 50 0 ACAARN [NH3+][C@H](CC(=O)[O-])c1nccs1 13357763 169264108 /nfs/dbraw/zinc/26/41/08/169264108.db2.gz RYXFYJOVBFTPTP-SCSAIBSYSA-N 0 0 172.209 0.618 50 0 in-vitro ACAARN [NH3+][C@H](CC(=O)[O-])Cc1ccco1 2575675 169264151 /nfs/dbraw/zinc/26/41/51/169264151.db2.gz ZIAIKPBTLUWDMG-LURJTMIESA-N 0 0 169.180 0.624 50 0 ACAARN [NH3+][C@H](CC(=O)[O-])c1cccc(O)c1 170343 169264178 /nfs/dbraw/zinc/26/41/78/169264178.db2.gz NYHNEKBZZXSUNO-MRVPVSSYSA-N 0 0 181.191 0.867 50 0 in-vitro ACAARN [NH3+][C@H](CC(=O)[O-])Cc1cccnc1 2575641 169264255 /nfs/dbraw/zinc/26/42/55/169264255.db2.gz OODABKPTGCZGHL-QMMMGPOBSA-N 0 0 180.207 0.426 50 0 ACAARN [NH3+][C@H](CC(=O)[O-])Cc1ccncc1 2575644 169264259 /nfs/dbraw/zinc/26/42/59/169264259.db2.gz HPMMXBBRJNNDBV-QMMMGPOBSA-N 0 0 180.207 0.426 50 0 ACAARN [NH3+][C@H](CC(F)F)C(=O)[O-] 37756050 169264260 /nfs/dbraw/zinc/26/42/60/169264260.db2.gz VIUCNIMDPZQXAD-UWTATZPHSA-N 0 0 139.101 0.054 50 0 in-vitro ACAARN [NH3+][C@H](CC(=O)[O-])C1CCOCC1 26896401 169264282 /nfs/dbraw/zinc/26/42/82/169264282.db2.gz LGOBVYUKERSQGZ-SSDOTTSWSA-N 0 0 173.212 0.215 50 0 ACAARN [NH3+][C@H](C(=O)[O-])c1cccs1 155404 169264315 /nfs/dbraw/zinc/26/43/15/169264315.db2.gz XLMSKXASROPJNG-YFKPBYRVSA-N 0 0 157.194 0.833 50 0 biogenic,in-vivo ACAARN [NH3+][C@H](CC1CCCC1)C(=O)[O-] 1602562 169264371 /nfs/dbraw/zinc/26/43/71/169264371.db2.gz KDYAKYRBGLKMAK-SSDOTTSWSA-N 0 0 157.213 0.979 50 0 in-vitro ACAARN [NH3+][C@H](CC(=O)[O-])C1CC1 2386292 169264374 /nfs/dbraw/zinc/26/43/74/169264374.db2.gz IHWFMMMLMIDKCB-RXMQYKEDSA-N 0 0 129.159 0.198 50 0 in-vitro ACAARN [NH3+][C@H](CC(=O)c1ccccc1)C(=O)[O-] 399834 169264386 /nfs/dbraw/zinc/26/43/86/169264386.db2.gz QXRCVKLRAOSZCP-MRVPVSSYSA-N 0 0 193.202 0.671 50 0 in-vitro ACAARN [NH3+][C@H](CC(F)(F)F)C(=O)[O-] 4240579 169264393 /nfs/dbraw/zinc/26/43/93/169264393.db2.gz AQPCXCOPDSEKQT-UWTATZPHSA-N 0 0 157.091 0.351 50 0 in-vitro ACAARN N[C@H](C[NH2+]Cc1ccccc1)C(=O)[O-] 21989258 169264568 /nfs/dbraw/zinc/26/45/68/169264568.db2.gz GBGMJYPWCZYLAW-SECBINFHSA-N 0 0 194.234 0.188 50 0 ACAARN [NH3+][C@H](CCc1ccccc1O)C(=O)[O-] 79635906 169264640 /nfs/dbraw/zinc/26/46/40/169264640.db2.gz ORMODNFPWYQQHE-MRVPVSSYSA-N 0 0 195.218 0.737 50 0 ACAARN N[C@H](CO)C(=O)OCc1ccccc1 35050972 169264659 /nfs/dbraw/zinc/26/46/59/169264659.db2.gz IIDNACBMUWTYIV-SECBINFHSA-N 0 0 195.218 0.049 50 0 in-vitro ACAARN [NH3+][C@H](CCc1ccncc1)C(=O)[O-] 37662940 169264893 /nfs/dbraw/zinc/26/48/93/169264893.db2.gz WHCQVPISOOTNON-MRVPVSSYSA-N 0 0 180.207 0.426 50 0 ACAARN [NH3+][C@H](CCc1ccccn1)C(=O)[O-] 12360600 169264989 /nfs/dbraw/zinc/26/49/89/169264989.db2.gz SJRUMPBLRJLYRM-MRVPVSSYSA-N 0 0 180.207 0.426 50 0 ACAARN [NH3+][C@H](CCC(F)(F)F)C(=O)[O-] 4301125 169265221 /nfs/dbraw/zinc/26/52/21/169265221.db2.gz KTZZIDWVKLDWBF-GSVOUGTGSA-N 0 0 171.118 0.741 50 0 in-vitro ACAARN [NH3+][C@H](CF)CCC(=O)[O-] 3581453 169265327 /nfs/dbraw/zinc/26/53/27/169265327.db2.gz JXSIMEWQEWYRDJ-BYPYZUCNSA-N 0 0 135.138 0.148 50 0 in-vitro ACAARN [NH3+][C@H](CC1CCOCC1)C(=O)[O-] 52172990 169265385 /nfs/dbraw/zinc/26/53/85/169265385.db2.gz JSHHRIISICNOLM-SSDOTTSWSA-N 0 0 173.212 0.215 50 0 in-vitro ACAARN N[C@H](CCO)C(F)(F)F 21997893 169265590 /nfs/dbraw/zinc/26/55/90/169265590.db2.gz IUHWBCZMCVRCST-GSVOUGTGSA-N 0 0 143.108 0.258 50 0 in-vitro ACAARN [NH3+][C@H](CCOc1ccccc1)C(=O)[O-] 19946723 169265844 /nfs/dbraw/zinc/26/58/44/169265844.db2.gz OZTJTXTWPFGIHY-SECBINFHSA-N 0 0 195.218 0.867 50 0 in-vitro ACAARN [NH3+][C@H](CCc1ccc(O)cc1)C(=O)[O-] 2572525 169265861 /nfs/dbraw/zinc/26/58/61/169265861.db2.gz LOOZZTFGSTZNRX-SECBINFHSA-N 0 0 195.218 0.737 50 0 in-vitro ACAARN [NH3+][C@H](Cc1cccs1)C(=O)[O-] 4141712 169267564 /nfs/dbraw/zinc/26/75/64/169267564.db2.gz WTOFYLAWDLQMBZ-ZCFIWIBFSA-N 0 0 171.221 0.703 50 0 biogenic,in-vitro ACAARN [NH3+][C@H](Cc1ccco1)C(=O)[O-] 2385769 169267600 /nfs/dbraw/zinc/26/76/00/169267600.db2.gz RXZQHZDTHUUJQJ-ZCFIWIBFSA-N 0 0 155.153 0.234 50 0 in-vitro ACAARN [NH3+][C@H](Cc1ccc(F)cc1)C(=O)[O-] 113781 169267626 /nfs/dbraw/zinc/26/76/26/169267626.db2.gz XWHHYOYVRVGJJY-MRVPVSSYSA-N 0 0 183.182 0.780 50 0 biogenic,in-vitro ACAARN [NH3+][C@H](C[C@@H]1CCCCO1)C(=O)[O-] 36231076 169267628 /nfs/dbraw/zinc/26/76/28/169267628.db2.gz XHRQGKXGXSRDQV-NKWVEPMBSA-N 0 0 173.212 0.358 50 0 in-vitro ACAARN [NH3+][C@H](Cc1ccccc1O)C(=O)[O-] 392005 169267734 /nfs/dbraw/zinc/26/77/34/169267734.db2.gz WRFPVMFCRNYQNR-SSDOTTSWSA-N 0 0 181.191 0.347 50 0 endogenous,in-man ACAARN [NH3+][C@H](Cc1ccccc1F)C(=O)[O-] 113796 169267771 /nfs/dbraw/zinc/26/77/71/169267771.db2.gz NYCRCTMDYITATC-MRVPVSSYSA-N 0 0 183.182 0.780 50 0 biogenic,in-vitro ACAARN [NH3+][C@H](COCc1ccccc1)C(=O)[O-] 396506 169267837 /nfs/dbraw/zinc/26/78/37/169267837.db2.gz IDGQXGPQOGUGIX-SECBINFHSA-N 0 0 195.218 0.615 50 0 biogenic,in-vitro ACAARN [NH3+][C@H](C[C@@H](O)c1ccccc1)C(=O)[O-] 84455124 169267854 /nfs/dbraw/zinc/26/78/54/169267854.db2.gz WQLIGWIJZBHBFM-RKDXNWHRSA-N 0 0 195.218 0.522 50 0 in-vitro ACAARN [NH3+][C@H](Cc1ccc(CO)cc1)C(=O)[O-] 4059894 169267857 /nfs/dbraw/zinc/26/78/57/169267857.db2.gz OXNUZCWFCJRJSU-SECBINFHSA-N 0 0 195.218 0.133 50 0 ACAARN [NH3+][C@H](Cc1ccccc1)NCC(=O)[O-] 19318798 169267984 /nfs/dbraw/zinc/26/79/84/169267984.db2.gz PBNAAOPKJMECGG-VIFPVBQESA-N 0 0 194.234 0.188 50 0 ACAARN [NH3+][C@H](Cc1ccoc1)C(=O)[O-] 13352146 169268048 /nfs/dbraw/zinc/26/80/48/169268048.db2.gz ZAFNLUPTKPOREL-ZCFIWIBFSA-N 0 0 155.153 0.234 50 0 ACAARN [NH3+][C@H](Cc1ccccc1)[C@H](O)C(=O)[O-] 6096602 169268203 /nfs/dbraw/zinc/26/82/03/169268203.db2.gz LDSJMFGYNFIFRK-BDAKNGLRSA-N 0 0 195.218 0.002 50 0 in-vitro ACAARN [NH3+][C@H](Cc1cccc(F)c1)C(=O)[O-] 113787 169268267 /nfs/dbraw/zinc/26/82/67/169268267.db2.gz VWHRYODZTDMVSS-MRVPVSSYSA-N 0 0 183.182 0.780 50 0 biogenic,in-vitro ACAARN [NH3+][C@H](Cc1nccs1)C(=O)[O-] 4899412 169268358 /nfs/dbraw/zinc/26/83/58/169268358.db2.gz PXFXXRSFSGRBRT-SCSAIBSYSA-N 0 0 172.209 0.098 50 0 in-vitro ACAARN [NH3+][C@H](Cc1cccnc1)C(=O)[O-] 4222894 169268489 /nfs/dbraw/zinc/26/84/89/169268489.db2.gz DFZVZEMNPGABKO-SSDOTTSWSA-N 0 0 166.180 0.036 50 0 biogenic,in-vitro ACAARN [NH3+][C@H](C[C@H]1CCCCO1)C(=O)[O-] 36231077 169268492 /nfs/dbraw/zinc/26/84/92/169268492.db2.gz XHRQGKXGXSRDQV-RNFRBKRXSA-N 0 0 173.212 0.358 50 0 in-vitro ACAARN [NH3+][C@H](Cc1cscn1)C(=O)[O-] 2568080 169268560 /nfs/dbraw/zinc/26/85/60/169268560.db2.gz WBZIGVCQRXJYQD-RXMQYKEDSA-N 0 0 172.209 0.098 50 0 in-vitro ACAARN [NH3+][C@H](Cc1cncs1)C(=O)[O-] 44284711 169268586 /nfs/dbraw/zinc/26/85/86/169268586.db2.gz XEGDVXZYFYKJJR-RXMQYKEDSA-N 0 0 172.209 0.098 50 0 ACAARN [NH3+][C@H](Cc1ccccn1)C(=O)[O-] 2560770 169268609 /nfs/dbraw/zinc/26/86/09/169268609.db2.gz PDRJLZDUOULRHE-SSDOTTSWSA-N 0 0 166.180 0.036 50 0 in-vitro ACAARN [NH3+][C@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-] 3650177 169268651 /nfs/dbraw/zinc/26/86/51/169268651.db2.gz FVNKWWBXNSNIAR-SCSAIBSYSA-N 0 0 187.224 0.027 50 0 ACAARN [NH3+][C@H](Cc1ccccc1)[C@@H](O)C(=O)[O-] 6096603 169268670 /nfs/dbraw/zinc/26/86/70/169268670.db2.gz LDSJMFGYNFIFRK-RKDXNWHRSA-N 0 0 195.218 0.002 50 0 ACAARN [NH3+][C@H](Cc1ccc(O)c(F)c1)C(=O)[O-] 119461 169268672 /nfs/dbraw/zinc/26/86/72/169268672.db2.gz VIIAUOZUUGXERI-SSDOTTSWSA-N 0 0 199.181 0.486 50 0 in-vitro ACAARN [NH3+][C@H](Cc1ccc(O)cc1F)C(=O)[O-] 1610861 169268693 /nfs/dbraw/zinc/26/86/93/169268693.db2.gz WEJIXBMNLWITCR-MRVPVSSYSA-N 0 0 199.181 0.486 50 0 ACAARN [NH3+][C@H](CSc1ccncc1)C(=O)[O-] 20744410 169268722 /nfs/dbraw/zinc/26/87/22/169268722.db2.gz WPLFLSIMHPGXJO-SSDOTTSWSA-N 0 0 198.247 0.586 50 0 ACAARN [NH3+][C@H](Cc1ccccc1)C(=O)[O-] 1927 169268724 /nfs/dbraw/zinc/26/87/24/169268724.db2.gz COLNVLDHVKWLRT-MRVPVSSYSA-N 0 0 165.192 0.641 50 0 endogenous,world ACAARN [NH3+][C@H](C[C@H](O)c1ccccc1)C(=O)[O-] 84455125 169268774 /nfs/dbraw/zinc/26/87/74/169268774.db2.gz WQLIGWIJZBHBFM-BDAKNGLRSA-N 0 0 195.218 0.522 50 0 in-vitro ACAARN [NH3+][C@H](Cc1cccc(O)c1)C(=O)[O-] 392007 169268803 /nfs/dbraw/zinc/26/88/03/169268803.db2.gz JZKXXXDKRQWDET-MRVPVSSYSA-N 0 0 181.191 0.347 50 0 in-vitro ACAARN [NH3+][C@H](Cc1ccsc1)C(=O)[O-] 334441 169268813 /nfs/dbraw/zinc/26/88/13/169268813.db2.gz VOIZSAUUYAGTMS-ZCFIWIBFSA-N 0 0 171.221 0.703 50 0 ACAARN [NH3+][C@H](Cc1cncc(F)c1)C(=O)[O-] 44294110 169268871 /nfs/dbraw/zinc/26/88/71/169268871.db2.gz CDSNBGBPJCXKNW-SSDOTTSWSA-N 0 0 184.170 0.175 50 0 ACAARN [NH3+][C@H](Cc1ccncc1)C(=O)[O-] 2385766 169268874 /nfs/dbraw/zinc/26/88/74/169268874.db2.gz FQFVANSXYKWQOT-SSDOTTSWSA-N 0 0 166.180 0.036 50 0 ACAARN [NH3+][C@H](c1ccccc1)[C@@H](O)C(=O)[O-] 3852303 169269292 /nfs/dbraw/zinc/26/92/92/169269292.db2.gz RZARFIRJROUVLM-HTQZYQBOSA-N 0 0 181.191 0.132 50 0 in-vitro ACAARN N[C@H](NC=O)C(Cl)(Cl)Cl 19899180 169269511 /nfs/dbraw/zinc/26/95/11/169269511.db2.gz OVNMLLDTMRZBRY-UWTATZPHSA-N 0 0 191.445 0.387 50 0 ACAARN N[C@H]([C@H]1CCOC1)C(F)(F)F 82670529 169269628 /nfs/dbraw/zinc/26/96/28/169269628.db2.gz JOWFPQPRIGAJRY-CRCLSJGQSA-N 0 0 169.146 0.913 50 0 ACAARN [NH3+][C@H](c1ccc(F)cc1)[C@@H](O)C(=O)[O-] 8700595 169269690 /nfs/dbraw/zinc/26/96/90/169269690.db2.gz MGNTZYNDHDKPQD-HTQZYQBOSA-N 0 0 199.181 0.271 50 0 ACAARN N[C@H](c1ccccc1)c1nc[nH]n1 42040961 169269805 /nfs/dbraw/zinc/26/98/05/169269805.db2.gz JZYNFNZPGIODPL-MRVPVSSYSA-N 0 0 174.207 0.853 50 0 in-vitro ACAARN [NH3+][C@H](c1ccccc1)[C@H](O)C(=O)[O-] 2567340 169270118 /nfs/dbraw/zinc/27/01/18/169270118.db2.gz RZARFIRJROUVLM-SFYZADRCSA-N 0 0 181.191 0.132 50 0 in-vitro ACAARN [NH3+][C@H](c1cccc(F)c1)[C@@H](O)C(=O)[O-] 8700589 169270161 /nfs/dbraw/zinc/27/01/61/169270161.db2.gz XVPSWGNJNOSORO-HTQZYQBOSA-N 0 0 199.181 0.271 50 0 ACAARN N[C@H]([C@@H]1CCOC1)C(F)(F)F 82670525 169270292 /nfs/dbraw/zinc/27/02/92/169270292.db2.gz JOWFPQPRIGAJRY-RFZPGFLSSA-N 0 0 169.146 0.913 50 0 ACAARN [NH3+][C@H](c1ccccc1F)[C@@H](O)C(=O)[O-] 8700586 169270354 /nfs/dbraw/zinc/27/03/54/169270354.db2.gz UVPUCKXUPWNMOE-HTQZYQBOSA-N 0 0 199.181 0.271 50 0 ACAARN [NH3+][C@H]1C=CC=C(C(=O)[O-])C1 968068 169270523 /nfs/dbraw/zinc/27/05/23/169270523.db2.gz KFNRJXCQEJIBER-LURJTMIESA-N 0 0 139.154 0.285 50 0 in-vivo,metabolite ACAARN N[C@H]1C(=O)Nc2cc(F)ccc21 15635548 169270528 /nfs/dbraw/zinc/27/05/28/169270528.db2.gz VLZOVMFWVXRIEM-SSDOTTSWSA-N 0 0 166.155 0.778 50 0 in-vitro ACAARN N[C@H]1C(=O)Nc2ccc(F)cc21 100287417 169270692 /nfs/dbraw/zinc/27/06/92/169270692.db2.gz CCHUQLXBDSMRIX-SSDOTTSWSA-N 0 0 166.155 0.778 50 0 in-vitro ACAARN [NH3+][C@H]1CC=CC[C@H]1C(=O)[O-] 2516846 169270729 /nfs/dbraw/zinc/27/07/29/169270729.db2.gz CQINMZNDBYQHKR-RITPCOANSA-N 0 0 141.170 0.365 50 0 in-vitro ACAARN [NH3+][C@H]1C=CC[C@H](C(=O)[O-])C1 13491557 169271054 /nfs/dbraw/zinc/27/10/54/169271054.db2.gz QOUDZMWPQSGONB-WDSKDSINSA-N 0 0 141.170 0.365 50 0 ACAARN [NH3+][C@H]1CC=CC[C@@H]1C(=O)[O-] 12953420 169271062 /nfs/dbraw/zinc/27/10/62/169271062.db2.gz CQINMZNDBYQHKR-WDSKDSINSA-N 0 0 141.170 0.365 50 0 in-vitro ACAARN N[C@H]1CC1(F)F 35598502 169271136 /nfs/dbraw/zinc/27/11/36/169271136.db2.gz ZZZWPZNCTRVYMD-REOHCLBHSA-N 0 0 93.076 0.353 50 0 in-vitro ACAARN [NH3+][C@H]1CC=C(C(=O)[O-])C1 13802231 169271155 /nfs/dbraw/zinc/27/11/55/169271155.db2.gz CVVDYLXTNDBWJC-YFKPBYRVSA-N 0 0 127.143 0.119 50 0 ACAARN [NH3+][C@H]1C=CCC[C@@H]1C(=O)[O-] 13491558 169271292 /nfs/dbraw/zinc/27/12/92/169271292.db2.gz CIXNUOPCFXQTTK-WDSKDSINSA-N 0 0 141.170 0.365 50 0 ACAARN N[C@H]1C(=O)Nc2ccccc21 100002743 169271338 /nfs/dbraw/zinc/27/13/38/169271338.db2.gz KOURBIFKJIEMRK-SSDOTTSWSA-N 0 0 148.165 0.639 50 0 in-vitro ACAARN [NH3+][C@H]1C=CCC[C@H]1C(=O)[O-] 2526823 169271349 /nfs/dbraw/zinc/27/13/49/169271349.db2.gz CIXNUOPCFXQTTK-RITPCOANSA-N 0 0 141.170 0.365 50 0 in-vitro ACAARN [NH3+][C@H]1CCCC[C@H]1C(=O)[O-] 4202333 169272027 /nfs/dbraw/zinc/27/20/27/169272027.db2.gz USQHEVWOPJDAAX-RITPCOANSA-N 0 0 143.186 0.589 50 0 in-vitro ACAARN [NH3+][C@H]1CCCC[C@@H]1C(=O)[O-] 4202335 169272413 /nfs/dbraw/zinc/27/24/13/169272413.db2.gz USQHEVWOPJDAAX-WDSKDSINSA-N 0 0 143.186 0.589 50 0 in-vitro ACAARN [NH3+][C@H]1CCCCC[C@H]1C(=O)[O-] 4202489 169272490 /nfs/dbraw/zinc/27/24/90/169272490.db2.gz QKYSUVFRBTZYIQ-RQJHMYQMSA-N 0 0 157.213 0.979 50 0 ACAARN [NH3+][C@H]1CCCCC[C@@H]1C(=O)[O-] 4202488 169272664 /nfs/dbraw/zinc/27/26/64/169272664.db2.gz QKYSUVFRBTZYIQ-BQBZGAKWSA-N 0 0 157.213 0.979 50 0 ACAARN [NH3+][C@H]1CCC[C@H](S(=O)(=O)[O-])C1 139113818 169272988 /nfs/dbraw/zinc/27/29/88/169272988.db2.gz GQLSXNXLLLRPMO-WDSKDSINSA-N 0 0 179.241 0.144 50 0 in-vitro ACAARN [NH3+][C@H]1CCC[C@@H]1C(=O)[O-] 1558055 169273111 /nfs/dbraw/zinc/27/31/11/169273111.db2.gz JWYOAMOZLZXDER-WHFBIAKZSA-N 0 0 129.159 0.198 50 0 in-vitro ACAARN [NH3+][C@H]1CCC[C@H]1C(=O)[O-] 1558053 169273430 /nfs/dbraw/zinc/27/34/30/169273430.db2.gz JWYOAMOZLZXDER-UHNVWZDZSA-N 0 0 129.159 0.198 50 0 in-vitro ACAARN [NH3+][C@H]1CCC[C@@H](C(=O)[O-])C1 3882829 169273802 /nfs/dbraw/zinc/27/38/02/169273802.db2.gz CKTUXQBZPWBFDX-RITPCOANSA-N 0 0 143.186 0.589 50 0 in-vitro ACAARN [NH3+][C@H]1CCC[C@H](C(=O)[O-])C1 2169606 169273906 /nfs/dbraw/zinc/27/39/06/169273906.db2.gz CKTUXQBZPWBFDX-WDSKDSINSA-N 0 0 143.186 0.589 50 0 ACAARN [NH3+][C@H]1CCC[C@@H](S(=O)(=O)[O-])C1 139113596 169273995 /nfs/dbraw/zinc/27/39/95/169273995.db2.gz GQLSXNXLLLRPMO-NTSWFWBYSA-N 0 0 179.241 0.144 50 0 in-vitro ACAARN [NH3+][C@H]1CC[C@@H](C(=O)[O-])CC1 100004965 169275633 /nfs/dbraw/zinc/27/56/33/169275633.db2.gz DRNGLYHKYPNTEA-IZLXSQMJSA-N 0 0 143.186 0.589 50 0 in-vitro ACAARN [NH3+][C@H]1CC[C@H](C(=O)[O-])C1 4202466 169275672 /nfs/dbraw/zinc/27/56/72/169275672.db2.gz MLLSSTJTARJLHK-WHFBIAKZSA-N 0 0 129.159 0.198 50 0 in-vitro ACAARN N[C@H]1CCOc2ccccc2C1=O 36455984 169275777 /nfs/dbraw/zinc/27/57/77/169275777.db2.gz DUNJIIVHSHUCAW-QMMMGPOBSA-N 0 0 177.203 0.979 50 0 ACAARN [NH3+][C@H]1CC[C@@](F)(C(=O)[O-])C1 88613795 169275915 /nfs/dbraw/zinc/27/59/15/169275915.db2.gz HRGGNZAIHYNTCH-NJGYIYPDSA-N 0 0 147.149 0.291 50 0 ACAARN [NH3+][C@H]1CC[C@@H](C(=O)[O-])C1 4202464 169276017 /nfs/dbraw/zinc/27/60/17/169276017.db2.gz MLLSSTJTARJLHK-UHNVWZDZSA-N 0 0 129.159 0.198 50 0 in-vitro ACAARN [NH3+][C@H]1CC[C@](F)(C(=O)[O-])C1 88613794 169276391 /nfs/dbraw/zinc/27/63/91/169276391.db2.gz HRGGNZAIHYNTCH-UJURSFKZSA-N 0 0 147.149 0.291 50 0 ACAARN N[C@H]1COCCC1(F)F 95932418 169276872 /nfs/dbraw/zinc/27/68/72/169276872.db2.gz LSGKYSUJOFSICL-BYPYZUCNSA-N 0 0 137.129 0.369 50 0 ACAARN N[C@H]1COc2ccccc2C1=O 95397339 169277004 /nfs/dbraw/zinc/27/70/04/169277004.db2.gz GQGXWCHTYSBDRU-ZETCQYMHSA-N 0 0 163.176 0.589 50 0 in-vitro ACAARN N[C@H]1CS(=O)(=O)c2ccccc21 35688030 169277412 /nfs/dbraw/zinc/27/74/12/169277412.db2.gz HKQBTGLZBNDHLG-ZETCQYMHSA-N 0 0 183.232 0.474 50 0 in-vitro ACAARN [NH3+][C@H]1C[C@@H](CC(=O)[O-])C1 102145624 169277988 /nfs/dbraw/zinc/27/79/88/169277988.db2.gz JZOKIDHQIVAHON-URHBZAFASA-N 0 0 129.159 0.198 50 0 ACAARN [NH3+][C@H]1C[C@H](CC(=O)[O-])C1 102237451 169278016 /nfs/dbraw/zinc/27/80/16/169278016.db2.gz JZOKIDHQIVAHON-SYDPRGILSA-N 0 0 129.159 0.198 50 0 ACAARN N[C@H]1NC(=O)c2ccccc21 39598856 169279110 /nfs/dbraw/zinc/27/91/10/169279110.db2.gz XTVJFMACICVAGW-ZETCQYMHSA-N 0 0 148.165 0.387 50 0 ACAARN [NH3+][C@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1C2 2512463 169279161 /nfs/dbraw/zinc/27/91/61/169279161.db2.gz JSYLGUSANAWARQ-BNHYGAARSA-N 0 0 155.197 0.444 50 0 ACAARN [NH3+][C@H]1[C@@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2 12405108 169279195 /nfs/dbraw/zinc/27/91/95/169279195.db2.gz FCYFJGGJCJDCPB-JRTVQGFMSA-N 0 0 153.181 0.220 50 0 ACAARN N[C@H]1N=CN=C2N=NC=C21 20230335 169279571 /nfs/dbraw/zinc/27/95/71/169279571.db2.gz VAOHIJMLMILFFA-BYPYZUCNSA-N 0 0 135.130 0.061 50 0 ACAARN N[C@H]1Oc2ccc(CCO)cc2O1 98180665 169280156 /nfs/dbraw/zinc/28/01/56/169280156.db2.gz HCGRAOSBMJKYBS-VIFPVBQESA-N 0 0 181.191 0.235 50 0 ACAARN [NH3+][C@]1(C(=O)[O-])CCCSC1 61572463 169280370 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11920602 169296595 /nfs/dbraw/zinc/29/65/95/169296595.db2.gz STKNXTNVBKLVRQ-UHFFFAOYSA-N 0 0 186.236 0.057 50 0 ACAARN Nc1cccc(N(CCO)CCO)c1 34278802 169296597 /nfs/dbraw/zinc/29/65/97/169296597.db2.gz MQMMMSDSVNOFJM-UHFFFAOYSA-N 0 0 196.250 0.060 50 0 ACAARN Nc1cccc(OCCO)c1 2030293 169296635 /nfs/dbraw/zinc/29/66/35/169296635.db2.gz PRMZVGDZZPRZIF-UHFFFAOYSA-N 0 0 153.181 0.640 50 0 in-vitro ACAARN Nc1cccc(CO)n1 38338299 169296637 /nfs/dbraw/zinc/29/66/37/169296637.db2.gz YGMPMXTWKROXPP-UHFFFAOYSA-N 0 0 124.143 0.156 50 0 in-vitro ACAARN Nc1cccc(N)c1N 87438 169296641 /nfs/dbraw/zinc/29/66/41/169296641.db2.gz RUOKPLVTMFHRJE-UHFFFAOYSA-N 0 0 123.159 0.433 50 0 in-vitro ACAARN Nc1cccc(O)c1 157527 169296727 /nfs/dbraw/zinc/29/67/27/169296727.db2.gz CWLKGDAVCFYWJK-UHFFFAOYSA-N 0 0 109.128 0.974 50 0 biogenic,in-vitro ACAARN Nc1cccc(C[C@@H]([NH3+])C(=O)[O-])c1 1584115 169296731 /nfs/dbraw/zinc/29/67/31/169296731.db2.gz DDLYNVBJVVOUGB-MRVPVSSYSA-N 0 0 180.207 0.223 50 0 ACAARN Nc1cccc(CO)c1N 1435961 169296787 /nfs/dbraw/zinc/29/67/87/169296787.db2.gz FYUDUZRLZITSTF-UHFFFAOYSA-N 0 0 138.170 0.343 50 0 ACAARN Nc1cccc(N2CCNC2=O)c1 19093509 169296847 /nfs/dbraw/zinc/29/68/47/169296847.db2.gz BPKSYMQSNOQBGA-UHFFFAOYSA-N 0 0 177.207 0.798 50 0 in-vitro ACAARN Nc1cccc(C[C@H]([NH3+])C(=O)[O-])c1 2046238 169296868 /nfs/dbraw/zinc/29/68/68/169296868.db2.gz DDLYNVBJVVOUGB-QMMMGPOBSA-N 0 0 180.207 0.223 50 0 ACAARN Nc1cccc(N2C(=O)CNC2=O)c1 19413991 169296884 /nfs/dbraw/zinc/29/68/84/169296884.db2.gz XIUYXOWPYURVSI-UHFFFAOYSA-N 0 0 191.190 0.325 50 0 in-vitro ACAARN Nc1cccc(F)c1N 16158506 169296955 /nfs/dbraw/zinc/29/69/55/169296955.db2.gz OJSCBKGRGMBEEW-UHFFFAOYSA-N 0 0 126.134 0.990 50 0 in-vitro ACAARN Nc1cccc(F)c1S(N)(=O)=O 38343246 169296968 /nfs/dbraw/zinc/29/69/68/169296968.db2.gz XZFGOCSYBRXBPU-UHFFFAOYSA-N 0 0 190.199 0.055 50 0 in-vitro ACAARN Nc1cccc(N)c1O 32150081 169296970 /nfs/dbraw/zinc/29/69/70/169296970.db2.gz XBQYRNRIHZDZPK-UHFFFAOYSA-N 0 0 124.143 0.557 50 0 in-vitro 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0 174.207 0.909 50 0 in-vitro ACAARN Nc1cccc(C=O)n1 39050598 169297179 /nfs/dbraw/zinc/29/71/79/169297179.db2.gz PXYOOBSFOBZSBX-UHFFFAOYSA-N 0 0 122.127 0.476 50 0 in-vitro ACAARN Nc1cccc(O)c1N 389621 169297213 /nfs/dbraw/zinc/29/72/13/169297213.db2.gz PCAXITAPTVOLGL-UHFFFAOYSA-N 0 0 124.143 0.557 50 0 in-vitro ACAARN Nc1cccc2c1CC(=O)NC2 255187088 169297291 /nfs/dbraw/zinc/29/72/91/169297291.db2.gz BFNJERVAPKLADP-UHFFFAOYSA-N 0 0 162.192 0.441 50 0 ACAARN Nc1cccc2c(=O)[nH][nH]c(=O)c12 12405253 169297322 /nfs/dbraw/zinc/29/73/22/169297322.db2.gz HWYHZTIRURJOHG-UHFFFAOYSA-N 0 0 177.163 0.211 50 0 world ACAARN Nc1cccc2c1CNC2=O 13588323 169297330 /nfs/dbraw/zinc/29/73/30/169297330.db2.gz GZRGLZWHIFBBLS-UHFFFAOYSA-N 0 0 148.165 0.512 50 0 in-vitro ACAARN Nc1cccc2nccn12 337657 169297338 /nfs/dbraw/zinc/29/73/38/169297338.db2.gz XSNBOUDHWWROII-UHFFFAOYSA-N 0 0 133.154 0.917 50 0 in-vitro ACAARN Nc1cccc2c1CC(=O)N2 38540180 169297382 /nfs/dbraw/zinc/29/73/82/169297382.db2.gz 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Nc1cccc2c1C(=O)C[C@@H]2O 40566664 169297914 /nfs/dbraw/zinc/29/79/14/169297914.db2.gz BKELERWEBOXGSB-ZETCQYMHSA-N 0 0 163.176 0.889 50 0 ACAARN Nc1cccc2nonc12 158119 169297931 /nfs/dbraw/zinc/29/79/31/169297931.db2.gz IPCMVRZVNJHUHR-UHFFFAOYSA-N 0 0 135.126 0.805 50 0 in-vitro ACAARN Nc1cccc2[nH]c(=O)oc12 11632527 169297949 /nfs/dbraw/zinc/29/79/49/169297949.db2.gz CLCPWTXGFUIRJE-UHFFFAOYSA-N 0 0 150.137 0.703 50 0 in-vitro ACAARN Nc1cccc2[nH]c(=O)[nH]c12 34434730 169297957 /nfs/dbraw/zinc/29/79/57/169297957.db2.gz BCUSTVNWMJXDSE-UHFFFAOYSA-N 0 0 149.153 0.438 50 0 in-vitro ACAARN Nc1cccc2c1NC(=O)C2 33946416 169297960 /nfs/dbraw/zinc/29/79/60/169297960.db2.gz RKPBTSNUXKVZPG-UHFFFAOYSA-N 0 0 148.165 0.763 50 0 ACAARN Nc1cccc2c1NC(=O)C2=O 66338871 169297970 /nfs/dbraw/zinc/29/79/70/169297970.db2.gz ONBJXCOZDZRPQB-UHFFFAOYSA-N 0 0 162.148 0.404 50 0 ACAARN Nc1cccc2c1CNC(=O)C2 255187435 169297972 /nfs/dbraw/zinc/29/79/72/169297972.db2.gz DNENDCDWAAGALP-UHFFFAOYSA-N 0 0 162.192 0.441 50 0 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0.256 50 0 in-vitro ACAARN O=C([O-])C[NH2+]Cc1ccccc1 155965 169340952 /nfs/dbraw/zinc/34/09/52/169340952.db2.gz KGSVNOLLROCJQM-UHFFFAOYSA-N 0 0 165.192 0.861 50 0 in-vitro,metabolite ACAARN O=C([O-])C[NH2+]C1Cc2ccccc2C1 34061144 169340954 /nfs/dbraw/zinc/34/09/54/169340954.db2.gz RIJNIVWHYSNSLQ-UHFFFAOYSA-N 0 0 191.230 0.828 50 0 in-vitro ACAARN O=C([O-])C[NH2+]C1CCCC1 1759505 169341026 /nfs/dbraw/zinc/34/10/26/169341026.db2.gz LRHRHAWNXCGABU-UHFFFAOYSA-N 0 0 143.186 0.603 50 0 in-vitro ACAARN O=C([O-])C[NH2+]CC1CC1 5975845 169341029 /nfs/dbraw/zinc/34/10/29/169341029.db2.gz JOWMUWBEMDOCKB-UHFFFAOYSA-N 0 0 129.159 0.071 50 0 in-vitro ACAARN O=C([O-])C[NH2+]Cc1ccccn1 21953256 169341260 /nfs/dbraw/zinc/34/12/60/169341260.db2.gz MDMCWJVDDJDEGI-UHFFFAOYSA-N 0 0 166.180 0.256 50 0 ACAARN O=C([O-])C[NH2+]Cc1ccncc1 21952578 169341263 /nfs/dbraw/zinc/34/12/63/169341263.db2.gz VGXJOVFCVXOPPA-UHFFFAOYSA-N 0 0 166.180 0.256 50 0 ACAARN O=C([O-])C[NH2+]CCc1ccccc1 1682061 169341293 /nfs/dbraw/zinc/34/12/93/169341293.db2.gz UHNMIDKSDRGICN-UHFFFAOYSA-N 0 0 179.219 0.903 50 0 in-vitro ACAARN O=C([O-])C[NH2+]Cc1ccc(F)cc1 4670113 169341313 /nfs/dbraw/zinc/34/13/13/169341313.db2.gz NWZUJCANYJTQFS-UHFFFAOYSA-N 0 0 183.182 1.000 50 0 in-vitro ACAARN O=C([O-])C[NH2+]Cc1ccco1 20216488 169341356 /nfs/dbraw/zinc/34/13/56/169341356.db2.gz NDTZKVFBYRLVQG-UHFFFAOYSA-N 0 0 155.153 0.454 50 0 ACAARN O=C([O-])C[NH2+]CCc1cccs1 20368924 169341376 /nfs/dbraw/zinc/34/13/76/169341376.db2.gz IVBZZWVZCBAMLG-UHFFFAOYSA-N 0 0 185.248 0.965 50 0 in-vitro ACAARN O=C([O-])C[NH2+]C1CCC1 5133436 169341453 /nfs/dbraw/zinc/34/14/53/169341453.db2.gz KQLGGQARRCMYGD-UHFFFAOYSA-N 0 0 129.159 0.213 50 0 ACAARN O=C([O-])CNC1=[NH+]Cc2ccccc21 517402 169341499 /nfs/dbraw/zinc/34/14/99/169341499.db2.gz YGANNNDFBTZKKN-UHFFFAOYSA-N 0 0 190.202 0.621 50 0 biogenic ACAARN O=C([O-])CSCC[NH+]1CCCC1 19091192 169342043 /nfs/dbraw/zinc/34/20/43/169342043.db2.gz UQDJUXAXQOVVLW-UHFFFAOYSA-N 0 0 189.280 0.900 50 0 in-vitro ACAARN O=C([O-])CSC1=[NH+]CCCN1 19735276 169342180 /nfs/dbraw/zinc/34/21/80/169342180.db2.gz OPCOYRFPEJPYGN-UHFFFAOYSA-N 0 0 174.225 0.154 50 0 ACAARN O=C([O-])C[C@@H]1CCC[NH2+]C1 1420789 169342573 /nfs/dbraw/zinc/34/25/73/169342573.db2.gz WKXRHAACRPUBIC-LURJTMIESA-N 0 0 143.186 0.461 50 0 in-vitro ACAARN O=C([O-])C[C@@H]1CCCC[NH2+]1 406088 169342590 /nfs/dbraw/zinc/34/25/90/169342590.db2.gz PRNLNZMJMCUWNV-LURJTMIESA-N 0 0 143.186 0.603 50 0 in-vitro ACAARN O=C([O-])C[C@@H]1CCC[NH2+]CC1 82406009 169342593 /nfs/dbraw/zinc/34/25/93/169342593.db2.gz MGZFMPKGTJRPAQ-SSDOTTSWSA-N 0 0 157.213 0.851 50 0 ACAARN O=C([O-])C[C@@H]1CC[NH2+]C1 4202508 169342809 /nfs/dbraw/zinc/34/28/09/169342809.db2.gz OUENRUZPZZFMCA-YFKPBYRVSA-N 0 0 129.159 0.071 50 0 in-vivo ACAARN O=C([O-])C[C@@H]1CCC[NH2+]1 2504856 169342833 /nfs/dbraw/zinc/34/28/33/169342833.db2.gz ADSALMJPJUKESW-YFKPBYRVSA-N 0 0 129.159 0.213 50 0 endogenous,in-man ACAARN O=C([O-])C[C@H]1CCCC[NH2+]1 2585516 169343007 /nfs/dbraw/zinc/34/30/07/169343007.db2.gz PRNLNZMJMCUWNV-ZCFIWIBFSA-N 0 0 143.186 0.603 50 0 in-vitro ACAARN O=C([O-])C[C@H]1CCC[NH2+]1 2387350 169343112 /nfs/dbraw/zinc/34/31/12/169343112.db2.gz ADSALMJPJUKESW-RXMQYKEDSA-N 0 0 129.159 0.213 50 0 endogenous,in-man ACAARN O=C([O-])C[C@H]1CCC[NH2+]C1 1420790 169343120 /nfs/dbraw/zinc/34/31/20/169343120.db2.gz WKXRHAACRPUBIC-ZCFIWIBFSA-N 0 0 143.186 0.461 50 0 in-vitro ACAARN O=C([O-])C[C@H]1CCC[NH2+]CC1 82406008 169343368 /nfs/dbraw/zinc/34/33/68/169343368.db2.gz MGZFMPKGTJRPAQ-ZETCQYMHSA-N 0 0 157.213 0.851 50 0 ACAARN O=C([O-])C[C@H]1CC[NH2+]C1 4202509 169343384 /nfs/dbraw/zinc/34/33/84/169343384.db2.gz OUENRUZPZZFMCA-RXMQYKEDSA-N 0 0 129.159 0.071 50 0 in-vivo ACAARN O=C([O-])[C@@H](C1CC1)[NH+]1CCCC1 41047652 169345012 /nfs/dbraw/zinc/34/50/12/169345012.db2.gz DLLUACCLXAJZNZ-MRVPVSSYSA-N 0 0 169.224 0.945 50 0 biogenic,in-vitro ACAARN O=C([O-])[C@@H](CO)[NH2+]Cc1ccccc1 399361 169345259 /nfs/dbraw/zinc/34/52/59/169345259.db2.gz CTSBUHPWELFRGB-SECBINFHSA-N 0 0 195.218 0.222 50 0 ACAARN O=C([O-])[C@@H]1C2CC[NH+]1CC2 23933818 169345776 /nfs/dbraw/zinc/34/57/76/169345776.db2.gz BSOXXQCXLBTRBM-LURJTMIESA-N 0 0 141.170 0.165 50 0 ACAARN O=C([O-])[C@@H]([NH2+]CCO)c1ccccc1 31773432 169345864 /nfs/dbraw/zinc/34/58/64/169345864.db2.gz FWICIDMPLGQWOZ-VIFPVBQESA-N 0 0 195.218 0.394 50 0 ACAARN O=C([O-])[C@@H]([NH2+]C1CC1)c1cccnc1 37183702 169345914 /nfs/dbraw/zinc/34/59/14/169345914.db2.gz QIPKYYBPZDLQMD-VIFPVBQESA-N 0 0 192.218 0.959 50 0 ACAARN O=C([O-])[C@@H]1CCC[N@@H+]1C1CC1 84426920 169346560 /nfs/dbraw/zinc/34/65/60/169346560.db2.gz MSOMFHPQDYWNEZ-ZETCQYMHSA-N 0 0 155.197 0.698 50 0 ACAARN O=C([O-])[C@@H]1CCCC[NH2+]1 157015 169346633 /nfs/dbraw/zinc/34/66/33/169346633.db2.gz HXEACLLIILLPRG-YFKPBYRVSA-N 0 0 129.159 0.213 50 0 endogenous,in-man ACAARN O=C([O-])[C@@H]1CCC[N@@H+]1C1CCOCC1 40447973 169346789 /nfs/dbraw/zinc/34/67/89/169346789.db2.gz VPEJNVLGEJBYLH-VIFPVBQESA-N 0 0 199.250 0.714 50 0 ACAARN O=C([O-])[C@@H]1CCC[NH2+]CC1 38804049 169346864 /nfs/dbraw/zinc/34/68/64/169346864.db2.gz BCVGGQNBSCMMPV-ZCFIWIBFSA-N 0 0 143.186 0.461 50 0 in-vitro ACAARN O=C([O-])[C@@H]1CC(F)(F)CC[NH2+]1 39058458 169346890 /nfs/dbraw/zinc/34/68/90/169346890.db2.gz GEKRVNGNCNQGJM-BYPYZUCNSA-N 0 0 165.139 0.458 50 0 ACAARN O=C([O-])[C@@H]1CCCc2nc[nH]c21 39133247 169346891 /nfs/dbraw/zinc/34/68/91/169346891.db2.gz QHDJNTMMLRRWHA-RXMQYKEDSA-N 0 0 166.180 0.914 50 0 in-vitro ACAARN O=C([O-])[C@@H]1CCC=C[NH2+]1 12650414 169346986 /nfs/dbraw/zinc/34/69/86/169346986.db2.gz BCVBBQMUAAFVJC-YFKPBYRVSA-N 0 0 127.143 0.337 50 0 ACAARN O=C([O-])[C@@H]1CCC2(CC2)[NH2+]1 84304481 169347024 /nfs/dbraw/zinc/34/70/24/169347024.db2.gz LQUHGXCDHRASRF-YFKPBYRVSA-N 0 0 141.170 0.356 50 0 ACAARN O=C([O-])[C@@H]1CC2CC[NH+]1CC2 26895446 169347134 /nfs/dbraw/zinc/34/71/34/169347134.db2.gz LIUAALCHBQSCCX-ZETCQYMHSA-N 0 0 155.197 0.555 50 0 in-vitro ACAARN O=C([O-])[C@@H]1CCCCCC[NH2+]1 4900390 169347147 /nfs/dbraw/zinc/34/71/47/169347147.db2.gz KIHBEEQFBGBGGQ-ZETCQYMHSA-N 0 0 157.213 0.993 50 0 in-vitro ACAARN O=C([O-])[C@@H]1CC2(CC2)C[NH2+]1 144063410 169347149 /nfs/dbraw/zinc/34/71/49/169347149.db2.gz HWOAMAASOUOLEG-YFKPBYRVSA-N 0 0 141.170 0.213 50 0 ACAARN O=C([O-])[C@@H]1CC12CC[NH2+]CC2 49804611 169347205 /nfs/dbraw/zinc/34/72/05/169347205.db2.gz IGWUPWROVTYRES-LURJTMIESA-N 0 0 155.197 0.461 50 0 in-vitro ACAARN O=C([O-])[C@@H]1CCCCC[NH2+]1 4028352 169347267 /nfs/dbraw/zinc/34/72/67/169347267.db2.gz OPFURXRZISKMJV-LURJTMIESA-N 0 0 143.186 0.603 50 0 biogenic,in-vitro ACAARN O=C([O-])[C@@H]1CCC[NH2+]C1 2141051 169347281 /nfs/dbraw/zinc/34/72/81/169347281.db2.gz XJLSEXAGTJCILF-RXMQYKEDSA-N 0 0 129.159 0.071 50 0 in-vivo ACAARN O=C([O-])[C@@H]1CCC[N@@H+]1CC1CC1 16082878 169347296 /nfs/dbraw/zinc/34/72/96/169347296.db2.gz JZKXCORAHHXBTE-QMMMGPOBSA-N 0 0 169.224 0.945 50 0 ACAARN O=C([O-])[C@@H]1CCCC[NH2+]C1 26896506 169347317 /nfs/dbraw/zinc/34/73/17/169347317.db2.gz DXCWXFLBYQNTOP-ZCFIWIBFSA-N 0 0 143.186 0.461 50 0 ACAARN O=C([O-])[C@@H]1CC[C@@H]2CCC[NH2+][C@H]2[C@H]1O 238853605 169347550 /nfs/dbraw/zinc/34/75/50/169347550.db2.gz KKHCSSWTIOHCBS-KDXUFGMBSA-N 0 0 199.250 0.210 50 0 ACAARN O=C([O-])[C@@H]1CC[C@@H]2CCC[C@@H]2[NH2+]1 39058721 169347573 /nfs/dbraw/zinc/34/75/73/169347573.db2.gz VMJPPYUFINHOCR-FXQIFTODSA-N 0 0 169.224 0.992 50 0 ACAARN O=C([O-])[C@@H]1CC[C@H]2CC[NH2+][C@H]2C1 107122050 169347575 /nfs/dbraw/zinc/34/75/75/169347575.db2.gz SAMCFWIKVXNHLF-RNJXMRFFSA-N 0 0 169.224 0.849 50 0 in-vitro ACAARN O=C([O-])[C@@H]1CC[N@@H+]2CCC[C@@H]2C1 82401441 169347590 /nfs/dbraw/zinc/34/75/90/169347590.db2.gz LJQAFSIKGCGMLS-HTQZYQBOSA-N 0 0 169.224 0.945 50 0 ACAARN O=C([O-])[C@@H]1CC[C@@H]2CC[NH2+][C@H]2C1 238855481 169347730 /nfs/dbraw/zinc/34/77/30/169347730.db2.gz SAMCFWIKVXNHLF-PRJMDXOYSA-N 0 0 169.224 0.849 50 0 in-vitro ACAARN O=C([O-])[C@@H]1CC[NH2+]C[C@H]1C(F)(F)F 82909818 169347830 /nfs/dbraw/zinc/34/78/30/169347830.db2.gz VJGRMYDXYFSTGD-RFZPGFLSSA-N 0 0 197.156 0.859 50 0 ACAARN O=C([O-])[C@@H]1CC[NH2+][C@H]1C1CC1 75421794 169347865 /nfs/dbraw/zinc/34/78/65/169347865.db2.gz RAWMWGSXINGQNJ-RQJHMYQMSA-N 0 0 155.197 0.459 50 0 ACAARN O=C([O-])[C@@H]1CC[C@@H]2CCC[NH2+][C@@H]2[C@@H]1O 238853607 169347906 /nfs/dbraw/zinc/34/79/06/169347906.db2.gz KKHCSSWTIOHCBS-UYXSQOIJSA-N 0 0 199.250 0.210 50 0 ACAARN O=C([O-])[C@@H]1CC[NH2+]C[C@@H]1F 76577303 169347969 /nfs/dbraw/zinc/34/79/69/169347969.db2.gz DUBNMTMXCUHCPU-UHNVWZDZSA-N 0 0 147.149 0.019 50 0 ACAARN O=C([O-])[C@@H]1CCSC[NH2+]1 1846252 169347976 /nfs/dbraw/zinc/34/79/76/169347976.db2.gz JZKHUBWXBZINMO-BYPYZUCNSA-N 0 0 147.199 0.124 50 0 in-man ACAARN O=C([O-])[C@@H]1CC[NH2+]C[C@H]1F 76577306 169347994 /nfs/dbraw/zinc/34/79/94/169347994.db2.gz DUBNMTMXCUHCPU-RFZPGFLSSA-N 0 0 147.149 0.019 50 0 ACAARN O=C([O-])[C@@H]1CC[N@@H+]2CCC[C@H]2C1 82401442 169348024 /nfs/dbraw/zinc/34/80/24/169348024.db2.gz LJQAFSIKGCGMLS-SFYZADRCSA-N 0 0 169.224 0.945 50 0 ACAARN O=C([O-])[C@@H]1CC[C@@H]2CCC[NH2+][C@@H]2[C@H]1O 238853606 169348047 /nfs/dbraw/zinc/34/80/47/169348047.db2.gz KKHCSSWTIOHCBS-KZVJFYERSA-N 0 0 199.250 0.210 50 0 ACAARN O=C([O-])[C@@H]1CC[C@@H](C2CC2)[NH2+]1 82406732 169348077 /nfs/dbraw/zinc/34/80/77/169348077.db2.gz WEMQMSRIIQQSGW-BQBZGAKWSA-N 0 0 155.197 0.602 50 0 ACAARN O=C([O-])[C@@H]1CCN(c2cc[nH+]cc2)C1 20357878 169348117 /nfs/dbraw/zinc/34/81/17/169348117.db2.gz UVWRUARFQZMWHP-MRVPVSSYSA-N 0 0 192.218 0.993 50 0 ACAARN O=C([O-])[C@@H]1CC[NH2+]C[C@@H]1C(F)(F)F 82909817 169348140 /nfs/dbraw/zinc/34/81/40/169348140.db2.gz VJGRMYDXYFSTGD-UHNVWZDZSA-N 0 0 197.156 0.859 50 0 ACAARN O=C([O-])[C@@H]1CC[C@H](c2cccnc2)[NH2+]1 22065415 169348146 /nfs/dbraw/zinc/34/81/46/169348146.db2.gz XNFSAICMYCRAOX-BDAKNGLRSA-N 0 0 192.218 0.959 50 0 in-vitro ACAARN O=C([O-])[C@@H]1CC[C@@H]2CC[NH2+][C@@H]2C1 225493473 169348149 /nfs/dbraw/zinc/34/81/49/169348149.db2.gz SAMCFWIKVXNHLF-BWZBUEFSSA-N 0 0 169.224 0.849 50 0 in-vitro ACAARN 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ACAARN O=C1Nc2ccccc2C[C@H]1O 80808596 169390643 /nfs/dbraw/zinc/39/06/43/169390643.db2.gz PQWZRNGGWFFQDI-MRVPVSSYSA-N 0 0 163.176 0.542 50 0 in-vitro ACAARN O=C1Nc2ccccc2C12OCCO2 1720415 169390649 /nfs/dbraw/zinc/39/06/49/169390649.db2.gz PRMHWSVVQZVDGR-UHFFFAOYSA-N 0 0 191.186 0.838 50 0 ACAARN O=C1Nc2ccccc2O[C@H]1O 6576154 169390656 /nfs/dbraw/zinc/39/06/56/169390656.db2.gz VMQBFYRBJKDACN-MRVPVSSYSA-N 0 0 165.148 0.336 50 0 endogenous,in-man ACAARN O=C1Nc2ccccc2CC[C@@H]1O 90661673 169390682 /nfs/dbraw/zinc/39/06/82/169390682.db2.gz RSSWVPLBWNPQEQ-VIFPVBQESA-N 0 0 177.203 0.932 50 0 in-vitro ACAARN O=C1Nc2ncccc2C12CC(O)C2 306145312 169390692 /nfs/dbraw/zinc/39/06/92/169390692.db2.gz BDSSIYWMZSGMCY-UHFFFAOYSA-N 0 0 190.202 0.426 50 0 ACAARN O=C1Nc2ccccc2O[C@@H]1O 5385354 169390745 /nfs/dbraw/zinc/39/07/45/169390745.db2.gz VMQBFYRBJKDACN-QMMMGPOBSA-N 0 0 165.148 0.336 50 0 endogenous,in-man ACAARN O=C1Nc2ccccc2[C@H]1O 96085711 169390829 /nfs/dbraw/zinc/39/08/29/169390829.db2.gz SGZFJWQQBHYNNF-SSDOTTSWSA-N 0 0 149.149 0.672 50 0 in-vitro ACAARN O=C1Nc2ccc(O)cc2O[C@H]1O 13481668 169390846 /nfs/dbraw/zinc/39/08/46/169390846.db2.gz HDRDOKTYPONKPM-MRVPVSSYSA-N 0 0 181.147 0.042 50 0 endogenous,in-man ACAARN O=C1Nc2ccccc2O[C@H]1CCO 4050962 169390892 /nfs/dbraw/zinc/39/08/92/169390892.db2.gz SELSMKTXYUHOMK-VIFPVBQESA-N 0 0 193.202 0.769 50 0 ACAARN O=C1Nc2ccccc2C[C@@H]1O 80808594 169390918 /nfs/dbraw/zinc/39/09/18/169390918.db2.gz PQWZRNGGWFFQDI-QMMMGPOBSA-N 0 0 163.176 0.542 50 0 in-vitro ACAARN O=C1OCCc2cnc3ccnn3c21 47843887 169391064 /nfs/dbraw/zinc/39/10/64/169391064.db2.gz PJWYZOOXLDNGDN-UHFFFAOYSA-N 0 0 189.174 0.442 50 0 in-vitro ACAARN O=C1OC[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]12 136830368 169391071 /nfs/dbraw/zinc/39/10/71/169391071.db2.gz KIAQKKYOUVIGII-UCROKIRRSA-N 0 0 152.149 0.113 50 0 ACAARN O=C1OCCS1 1628023 169391121 /nfs/dbraw/zinc/39/11/21/169391121.db2.gz DAJDXKBYZZGECL-UHFFFAOYSA-N 0 0 104.130 0.870 50 0 in-vitro ACAARN O=C1OC[C@H](COCC(F)F)O1 169797582 169391131 /nfs/dbraw/zinc/39/11/31/169391131.db2.gz PAPOZDUWFDWQDM-BYPYZUCNSA-N 0 0 182.122 0.804 50 0 ACAARN O=C1OC[C@H]2[C@@H]3C=C[C@@H](O3)[C@H]12 136936324 169391150 /nfs/dbraw/zinc/39/11/50/169391150.db2.gz KIAQKKYOUVIGII-VWDOSNQTSA-N 0 0 152.149 0.113 50 0 ACAARN O=C1OC[C@@]2(c3ccccn3)C[C@@H]12 7498643 169391189 /nfs/dbraw/zinc/39/11/89/169391189.db2.gz PKMRSAWOGMFTNH-XVKPBYJWSA-N 0 0 175.187 0.896 50 0 ACAARN O=C1OC[C@@H]2[C@@H]3C=C[C@@H](O3)[C@H]12 205438854 169391275 /nfs/dbraw/zinc/39/12/75/169391275.db2.gz KIAQKKYOUVIGII-XZBKPIIZSA-N 0 0 152.149 0.113 50 0 ACAARN O=C1OC[C@H](F)O1 8698355 169391313 /nfs/dbraw/zinc/39/13/13/169391313.db2.gz SBLRHMKNNHXPHG-UWTATZPHSA-N 0 0 106.052 0.449 50 0 in-vitro ACAARN O=C1OC[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]12 36455755 169391467 /nfs/dbraw/zinc/39/14/67/169391467.db2.gz KIAQKKYOUVIGII-YTLHQDLWSA-N 0 0 152.149 0.113 50 0 ACAARN O=C1OC[C@H]2C=CC[C@@H]12 2548483 169391489 /nfs/dbraw/zinc/39/14/89/169391489.db2.gz XYRFGFRTVXZAIU-PHDIDXHHSA-N 0 0 124.139 0.736 50 0 ACAARN O=C1OC[C@@H](F)O1 14628559 169391533 /nfs/dbraw/zinc/39/15/33/169391533.db2.gz SBLRHMKNNHXPHG-REOHCLBHSA-N 0 0 106.052 0.449 50 0 in-vitro ACAARN O=C1OCCO1 1718594 169391534 /nfs/dbraw/zinc/39/15/34/169391534.db2.gz KMTRUDSVKNLOMY-UHFFFAOYSA-N 0 0 88.062 0.153 50 0 in-vitro ACAARN O=C1OCCc2cc[nH]c21 83254787 169391595 /nfs/dbraw/zinc/39/15/95/169391595.db2.gz GGCHOXAZSLTWIP-UHFFFAOYSA-N 0 0 137.138 0.728 50 0 in-vitro ACAARN O=C1OC[C@H](CF)O1 104853165 169391712 /nfs/dbraw/zinc/39/17/12/169391712.db2.gz RNNVXAXTORCUFA-VKHMYHEASA-N 0 0 120.079 0.491 50 0 ACAARN O=C1OC[C@H](COCCCF)O1 169797586 169391717 /nfs/dbraw/zinc/39/17/17/169391717.db2.gz MYZHBDIJQJDDMR-LURJTMIESA-N 0 0 178.159 0.898 50 0 ACAARN O=C1OC[C@@H](COCC(F)F)O1 169797580 169391847 /nfs/dbraw/zinc/39/18/47/169391847.db2.gz PAPOZDUWFDWQDM-SCSAIBSYSA-N 0 0 182.122 0.804 50 0 ACAARN O=C1OC[C@@H](CF)O1 104853168 169391897 /nfs/dbraw/zinc/39/18/97/169391897.db2.gz RNNVXAXTORCUFA-GSVOUGTGSA-N 0 0 120.079 0.491 50 0 ACAARN O=C1OC[C@@H](COCCCF)O1 169797584 169391927 /nfs/dbraw/zinc/39/19/27/169391927.db2.gz MYZHBDIJQJDDMR-ZCFIWIBFSA-N 0 0 178.159 0.898 50 0 ACAARN O=C1OC[C@@H]2CCCCN12 25879554 169391949 /nfs/dbraw/zinc/39/19/49/169391949.db2.gz OFJXJWVJNKEUCV-LURJTMIESA-N 0 0 141.170 0.991 50 0 in-vitro ACAARN O=C1OC[C@H]2CCCCN12 25879557 169391977 /nfs/dbraw/zinc/39/19/77/169391977.db2.gz OFJXJWVJNKEUCV-ZCFIWIBFSA-N 0 0 141.170 0.991 50 0 in-vitro ACAARN O=C1OCc2ccncc21 2557975 169392185 /nfs/dbraw/zinc/39/21/85/169392185.db2.gz QAUIZSWZXQFEJL-UHFFFAOYSA-N 0 0 135.122 0.752 50 0 ACAARN O=C1OC[C@]2(c3ccccn3)C[C@H]12 7498640 169392189 /nfs/dbraw/zinc/39/21/89/169392189.db2.gz PKMRSAWOGMFTNH-GMSGAONNSA-N 0 0 175.187 0.896 50 0 ACAARN O=C1OCc2cccnc21 25923854 169392219 /nfs/dbraw/zinc/39/22/19/169392219.db2.gz VIHJMAPRLIOYER-UHFFFAOYSA-N 0 0 135.122 0.752 50 0 ACAARN O=c1occ2[nH]cccc1-2 335085 169392227 /nfs/dbraw/zinc/39/22/27/169392227.db2.gz YSJHADWSLVFGGT-UHFFFAOYSA-N 0 0 135.122 0.752 50 0 in-vitro ACAARN O=C1OCc2cc(O)cc(O)c21 13328559 169392381 /nfs/dbraw/zinc/39/23/81/169392381.db2.gz MASWIRTUXFZGAF-UHFFFAOYSA-N 0 0 166.132 0.768 50 0 biogenic ACAARN O=C1Oc2ccccc2C1=O 1712109 169392591 /nfs/dbraw/zinc/39/25/91/169392591.db2.gz UUISWLJHAJBRAA-UHFFFAOYSA-N 0 0 148.117 0.788 50 0 in-vitro ACAARN O=C1[C@@H]2C[C@@H]2C2(OCCO2)[C@H]2C[C@@H]12 247703762 169392629 /nfs/dbraw/zinc/39/26/29/169392629.db2.gz BXEPXNJZQDKLGV-NGJRWZKOSA-N 0 0 180.203 0.584 50 0 ACAARN O=C1[C@@H]2CCCN2C(=S)N1C1CC1 33435912 169393016 /nfs/dbraw/zinc/39/30/16/169393016.db2.gz QWZSONKQKCOHIY-ZETCQYMHSA-N 0 0 196.275 0.740 50 0 ACAARN O=C1c2ccccc2C(=O)N1CO 76113 169393278 /nfs/dbraw/zinc/39/32/78/169393278.db2.gz MNSGOOCAMMSKGI-UHFFFAOYSA-N 0 0 177.159 0.232 50 0 in-vitro ACAARN O=C1c2ccccc2C(=O)N1CCO 119454 169393315 /nfs/dbraw/zinc/39/33/15/169393315.db2.gz MWFLUYFYHANMCM-UHFFFAOYSA-N 0 0 191.186 0.275 50 0 ACAARN O=C1[C@H]2C[C@H]2C(=O)[C@@H]2C[C@H]12 45071031 169393342 /nfs/dbraw/zinc/39/33/42/169393342.db2.gz UUQZQLOXWOXPCR-FBXFSONDSA-N 0 0 136.150 0.410 50 0 ACAARN O=C1[C@H]2C[C@H]2C(=O)[C@H]2C[C@@H]12 45071033 169393503 /nfs/dbraw/zinc/39/35/03/169393503.db2.gz UUQZQLOXWOXPCR-GUCUJZIJSA-N 0 0 136.150 0.410 50 0 ACAARN O=C1c2ccc(F)cc2C(=O)N1CO 290330 169393631 /nfs/dbraw/zinc/39/36/31/169393631.db2.gz GOSRVSFYRUUQBK-UHFFFAOYSA-N 0 0 195.149 0.372 50 0 ACAARN O=C1c2ccccc2C2=NCCN12 25629393 169393768 /nfs/dbraw/zinc/39/37/68/169393768.db2.gz KBYGABSMKUYDEM-UHFFFAOYSA-N 0 0 172.187 0.903 50 0 ACAARN O=C1[C@H]2CCCN2C(=S)N1C1CC1 101377238 169393918 /nfs/dbraw/zinc/39/39/18/169393918.db2.gz QWZSONKQKCOHIY-SSDOTTSWSA-N 0 0 196.275 0.740 50 0 ACAARN O=C1[C@H]2C[C@H]2C2(OCCO2)[C@H]2C[C@@H]12 247703763 169393926 /nfs/dbraw/zinc/39/39/26/169393926.db2.gz BXEPXNJZQDKLGV-SOSBWXJGSA-N 0 0 180.203 0.584 50 0 ACAARN O=C1c2ccccc2[C@@H](O)N1CCO 34087746 169394043 /nfs/dbraw/zinc/39/40/43/169394043.db2.gz CYMORAFDRLTUIL-SECBINFHSA-N 0 0 193.202 0.126 50 0 ACAARN O=C1c2ccoc2CN2C(=O)CC[C@H]12 4110069 169394069 /nfs/dbraw/zinc/39/40/69/169394069.db2.gz BNLFKOFKPWDDLQ-SSDOTTSWSA-N 0 0 191.186 0.967 50 0 ACAARN O=C1c2ccccc2[C@H](O)N1CCO 34087745 169394120 /nfs/dbraw/zinc/39/41/20/169394120.db2.gz CYMORAFDRLTUIL-VIFPVBQESA-N 0 0 193.202 0.126 50 0 ACAARN O=C1c2ccccc2[C@@H]2CNCCN12 36270498 169394220 /nfs/dbraw/zinc/39/42/20/169394220.db2.gz MHUTWQRLKOUUFX-JTQLQIEISA-N 0 0 188.230 0.787 50 0 in-vitro ACAARN O=C1c2cccnc2-c2[nH]c(=O)ccc21 1075284 169394227 /nfs/dbraw/zinc/39/42/27/169394227.db2.gz BXGXRSUUGXTFSS-UHFFFAOYSA-N 0 0 198.181 0.981 50 0 ACAARN O=C1c2ccccc2OC[C@@H]1O 44603746 169394249 /nfs/dbraw/zinc/39/42/49/169394249.db2.gz HWDVENVZFGMCRE-ZETCQYMHSA-N 0 0 164.160 0.623 50 0 ACAARN O=C1c2ccoc2CN2C(=O)CC[C@@H]12 4110068 169394273 /nfs/dbraw/zinc/39/42/73/169394273.db2.gz BNLFKOFKPWDDLQ-ZETCQYMHSA-N 0 0 191.186 0.967 50 0 ACAARN O=C1c2ccccc2OCN1CCO 6296 169394281 /nfs/dbraw/zinc/39/42/81/169394281.db2.gz OCGPULOAWIAZQS-UHFFFAOYSA-N 0 0 193.202 0.471 50 0 ACAARN O=C1c2ccccc2OC[C@H]1O 34016829 169394297 /nfs/dbraw/zinc/39/42/97/169394297.db2.gz HWDVENVZFGMCRE-SSDOTTSWSA-N 0 0 164.160 0.623 50 0 ACAARN O=C1c2ccccc2[C@H]2CNCCN12 36270500 169394311 /nfs/dbraw/zinc/39/43/11/169394311.db2.gz MHUTWQRLKOUUFX-SNVBAGLBSA-N 0 0 188.230 0.787 50 0 in-vitro ACAARN O=CC(=O)c1ccc(O)cc1 1728403 169394536 /nfs/dbraw/zinc/39/45/36/169394536.db2.gz MTMONFVFAYLRSG-UHFFFAOYSA-N 0 0 150.133 0.774 50 0 in-vitro ACAARN O=CC(=O)C(F)(F)F 2598062 169394706 /nfs/dbraw/zinc/39/47/06/169394706.db2.gz CNQOORHYEKAWRC-UHFFFAOYSA-N 0 0 126.033 0.317 50 0 in-vitro ACAARN O=CC(=O)c1ccc(C(=O)C=O)cc1 2529155 169394797 /nfs/dbraw/zinc/39/47/97/169394797.db2.gz DTCYNRIBBFRFNN-UHFFFAOYSA-N 0 0 190.154 0.450 50 0 ACAARN O=CC(=O)c1ccc2c(c1)OCO2 2524865 169394883 /nfs/dbraw/zinc/39/48/83/169394883.db2.gz OUCBKIWZWGSDJL-UHFFFAOYSA-N 0 0 178.143 0.797 50 0 ACAARN O=CC(=O)c1ccco1 6093488 169394974 /nfs/dbraw/zinc/39/49/74/169394974.db2.gz LPLMJMMVZNCODI-UHFFFAOYSA-N 0 0 124.095 0.661 50 0 ACAARN O=CC(=O)c1ccc(C=O)cc1C=O 87492635 169395115 /nfs/dbraw/zinc/39/51/15/169395115.db2.gz YFDZGZWWTPSTAV-UHFFFAOYSA-N 0 0 190.154 0.693 50 0 ACAARN O=CC(=O)c1cccc(O)c1 39338681 169395150 /nfs/dbraw/zinc/39/51/50/169395150.db2.gz BFHONQWJUMCAKI-UHFFFAOYSA-N 0 0 150.133 0.774 50 0 ACAARN O=CC1=NO[C@H]2CCC[C@@H]12 24287137 169395650 /nfs/dbraw/zinc/39/56/50/169395650.db2.gz POIRGZWXTGKTOW-FSPLSTOPSA-N 0 0 139.154 0.740 50 0 ACAARN O=CC1=NO[C@H]2CCC[C@H]12 24287126 169395768 /nfs/dbraw/zinc/39/57/68/169395768.db2.gz POIRGZWXTGKTOW-VDTYLAMSSA-N 0 0 139.154 0.740 50 0 ACAARN O=CC1=NO[C@@H]2CCC[C@@H]12 24287133 169395803 /nfs/dbraw/zinc/39/58/03/169395803.db2.gz POIRGZWXTGKTOW-CAHLUQPWSA-N 0 0 139.154 0.740 50 0 ACAARN O=CC1=NO[C@@H]2CCC[C@H]12 24287120 169395962 /nfs/dbraw/zinc/39/59/62/169395962.db2.gz POIRGZWXTGKTOW-IYSWYEEDSA-N 0 0 139.154 0.740 50 0 ACAARN O=CNC1CCCC1 1702555 169398195 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/nfs/dbraw/zinc/42/02/41/169420241.db2.gz ZFRUGZMCGCYBRC-UHFFFAOYSA-N 0 0 146.149 0.923 50 0 in-vitro ACAARN O=c1ccc2c([nH]1)CCC[C@@H]2O 11919776 169420280 /nfs/dbraw/zinc/42/02/80/169420280.db2.gz ZVFNZWIIQXHQTJ-QMMMGPOBSA-N 0 0 165.192 0.745 50 0 ACAARN O=c1ccnc2ccccn12 1610073 169420736 /nfs/dbraw/zinc/42/07/36/169420736.db2.gz NYJWYCAHJRGKMI-UHFFFAOYSA-N 0 0 146.149 0.695 50 0 in-vitro ACAARN O=c1ccn2nc(Cl)ccc2n1 32302705 169421197 /nfs/dbraw/zinc/42/11/97/169421197.db2.gz AMXYHYWWWQIEMQ-UHFFFAOYSA-N 0 0 181.582 0.743 50 0 in-vitro ACAARN O=c1cnn(Cc2ccccc2)cn1 1011204 169421374 /nfs/dbraw/zinc/42/13/74/169421374.db2.gz RTCLNOKEZHYAMQ-UHFFFAOYSA-N 0 0 187.202 0.687 50 0 ACAARN O=c1cnc2ccccc2[nH]1 8614494 169421495 /nfs/dbraw/zinc/42/14/95/169421495.db2.gz FFRYUAVNPBUEIC-UHFFFAOYSA-N 0 0 146.149 0.923 50 0 in-vitro ACAARN OC(O)c1noc(-c2ccccc2)n1 39247931 169421737 /nfs/dbraw/zinc/42/17/37/169421737.db2.gz PWVUAKNWLYSEPY-UHFFFAOYSA-N 0 0 192.174 0.720 50 0 in-vitro ACAARN OC1CC1 85432759 169422057 /nfs/dbraw/zinc/42/20/57/169422057.db2.gz YOXHCYXIAVIFCZ-UHFFFAOYSA-N 0 0 58.080 0.141 50 0 ACAARN OC1(c2cccnc2)COC1 84328224 169422285 /nfs/dbraw/zinc/42/22/85/169422285.db2.gz LJGSGLSJYSOXNK-UHFFFAOYSA-N 0 0 151.165 0.299 50 0 in-vitro ACAARN OC1CC(F)C1 95643045 169422292 /nfs/dbraw/zinc/42/22/92/169422292.db2.gz GSESEWCACAKURA-UHFFFAOYSA-N 0 0 90.097 0.479 50 0 in-vitro ACAARN OC1(c2nccs2)COC1 72194274 169422520 /nfs/dbraw/zinc/42/25/20/169422520.db2.gz XHKXULROAWMQOJ-UHFFFAOYSA-N 0 0 157.194 0.361 50 0 in-vitro ACAARN OC1CC2(COC2)C1 91364344 169422666 /nfs/dbraw/zinc/42/26/66/169422666.db2.gz WDXLQCGOCCFQBJ-UHFFFAOYSA-N 0 0 114.144 0.158 50 0 in-vitro ACAARN OCC(CO)c1ccccc1F 49804965 169423106 /nfs/dbraw/zinc/42/31/06/169423106.db2.gz ZCCPNRBRVYOKOA-UHFFFAOYSA-N 0 0 170.183 0.894 50 0 ACAARN OCC(CO)COCc1ccccc1 38416582 169423168 /nfs/dbraw/zinc/42/31/68/169423168.db2.gz UMRWMXZIGBWCQD-UHFFFAOYSA-N 0 0 196.246 0.804 50 0 in-vitro ACAARN OC1CSC1 1674462 169423349 /nfs/dbraw/zinc/42/33/49/169423349.db2.gz YCGJWFCBFZPGJK-UHFFFAOYSA-N 0 0 90.147 0.094 50 0 in-vitro ACAARN OCC(CO)c1cccc(F)c1 78870088 169423401 /nfs/dbraw/zinc/42/34/01/169423401.db2.gz GLVQOLNQHNHNFO-UHFFFAOYSA-N 0 0 170.183 0.894 50 0 ACAARN OCC(CO)c1cccnc1 83811171 169423447 /nfs/dbraw/zinc/42/34/47/169423447.db2.gz BSPDLDVGOSRWQZ-UHFFFAOYSA-N 0 0 153.181 0.150 50 0 ACAARN OCC1CC2(COC2)C1 95630857 169423973 /nfs/dbraw/zinc/42/39/73/169423973.db2.gz ZTYBBAUKSKWADO-UHFFFAOYSA-N 0 0 128.171 0.405 50 0 in-vitro ACAARN OCC1(O)CCCC1 39616485 169424015 /nfs/dbraw/zinc/42/40/15/169424015.db2.gz HBIQSLRAIUMVEV-UHFFFAOYSA-N 0 0 116.160 0.284 50 0 in-vitro ACAARN OCC1(O)CCC(F)(F)CC1 113180840 169424017 /nfs/dbraw/zinc/42/40/17/169424017.db2.gz UWQNBBJRNAMXKK-UHFFFAOYSA-N 0 0 166.167 0.919 50 0 in-vitro ACAARN OCC1CCC(CO)CC1 388163 169424096 /nfs/dbraw/zinc/42/40/96/169424096.db2.gz YIMQCDZDWXUDCA-UHFFFAOYSA-N 0 0 144.214 0.777 50 0 ACAARN OCC1(O)CCCCC1 1696943 169424176 /nfs/dbraw/zinc/42/41/76/169424176.db2.gz BGZGQDDKQNYZID-UHFFFAOYSA-N 0 0 130.187 0.674 50 0 in-vitro ACAARN OCCCCCCC[C@@H](O)CO 44076054 169424609 /nfs/dbraw/zinc/42/46/09/169424609.db2.gz CUUVVDHSUIKLPH-SECBINFHSA-N 0 0 176.256 0.673 50 0 in-vitro ACAARN OCCC1=C(CO)[C@@H](CO)CC1 13385051 169424648 /nfs/dbraw/zinc/42/46/48/169424648.db2.gz SNRXLUZYBRTVHL-MRVPVSSYSA-N 0 0 172.224 0.060 50 0 biogenic ACAARN OCCC1(O)CCCC1 34226258 169424765 /nfs/dbraw/zinc/42/47/65/169424765.db2.gz QGMKCAZXZBYWCH-UHFFFAOYSA-N 0 0 130.187 0.674 50 0 in-vitro ACAARN OCCCF 1846652 169424791 /nfs/dbraw/zinc/42/47/91/169424791.db2.gz NLRJUIXKEMCEOH-UHFFFAOYSA-N 0 0 78.086 0.338 50 0 ACAARN OCCC1(O)CCC1 79064223 169424855 /nfs/dbraw/zinc/42/48/55/169424855.db2.gz NDCSWRUDYCYSHC-UHFFFAOYSA-N 0 0 116.160 0.284 50 0 ACAARN OCCCCCCC[C@H](O)CO 2386047 169425073 /nfs/dbraw/zinc/42/50/73/169425073.db2.gz CUUVVDHSUIKLPH-VIFPVBQESA-N 0 0 176.256 0.673 50 0 in-vitro ACAARN OCCCCOCCCCO 5178704 169425203 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/nfs/dbraw/zinc/42/71/46/169427146.db2.gz ORCXGLCMROHGOM-UHFFFAOYSA-N 0 0 125.171 0.871 50 0 in-vitro ACAARN OCCCn1cccn1 9280638 169427198 /nfs/dbraw/zinc/42/71/98/169427198.db2.gz PMKIEDXXIYUBKC-UHFFFAOYSA-N 0 0 126.159 0.266 50 0 in-vitro ACAARN OCCNCC(F)(F)F 20070382 169427874 /nfs/dbraw/zinc/42/78/74/169427874.db2.gz RYMMYJLSBIHSDT-UHFFFAOYSA-N 0 0 143.108 0.131 50 0 in-vitro ACAARN OCCNc1ccc(Cl)nn1 4050479 169428115 /nfs/dbraw/zinc/42/81/15/169428115.db2.gz OCSNMMYFHUBJGA-UHFFFAOYSA-N 0 0 173.603 0.534 50 0 in-vitro ACAARN OCCNc1ccc2c(c1)OCO2 5162077 169428733 /nfs/dbraw/zinc/42/87/33/169428733.db2.gz BQHMISUMCDYQTR-UHFFFAOYSA-N 0 0 181.191 0.820 50 0 in-vitro ACAARN OCCOCC1CC1 44231746 169428762 /nfs/dbraw/zinc/42/87/62/169428762.db2.gz CRYSXEGANJJZKJ-UHFFFAOYSA-N 0 0 116.160 0.405 50 0 ACAARN OCCOCCO[C@@H]1CCCCO1 2576437 169428831 /nfs/dbraw/zinc/42/88/31/169428831.db2.gz CPCUDERUJBARLD-SECBINFHSA-N 0 0 190.239 0.539 50 0 in-vitro ACAARN OCCOCCOCC(F)F 91251945 169428832 /nfs/dbraw/zinc/42/88/32/169428832.db2.gz JKJNRFNWOLZMQC-UHFFFAOYSA-N 0 0 170.155 0.277 50 0 in-vitro ACAARN OCCOc1ncccc1O 34617756 169428871 /nfs/dbraw/zinc/42/88/71/169428871.db2.gz MVFZTRNUKZYPJH-UHFFFAOYSA-N 0 0 155.153 0.158 50 0 in-vitro ACAARN OCCOc1ccccc1O 2024478 169428939 /nfs/dbraw/zinc/42/89/39/169428939.db2.gz AMCOCUDBDKVWRZ-UHFFFAOYSA-N 0 0 154.165 0.763 50 0 in-vitro ACAARN OCCOC1CCOCC1 44237459 169429069 /nfs/dbraw/zinc/42/90/69/169429069.db2.gz LZECSOMGRCGVFL-UHFFFAOYSA-N 0 0 146.186 0.174 50 0 in-vitro ACAARN OCCOc1ccccn1 38890464 169429168 /nfs/dbraw/zinc/42/91/68/169429168.db2.gz RKBOVIXFWKGJLG-UHFFFAOYSA-N 0 0 139.154 0.453 50 0 ACAARN OCCOc1cncc(Cl)n1 19870784 169429185 /nfs/dbraw/zinc/42/91/85/169429185.db2.gz AZWABEJKPSAWMH-UHFFFAOYSA-N 0 0 174.587 0.501 50 0 ACAARN OCCO[C@@H]1CCCCO1 2556289 169429188 /nfs/dbraw/zinc/42/91/88/169429188.db2.gz XDBZJXRPEKFIFR-SSDOTTSWSA-N 0 0 146.186 0.522 50 0 in-vitro ACAARN O=c1[nH]cccc1OCCO 216706815 169429212 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62701792 169440285 /nfs/dbraw/zinc/44/02/85/169440285.db2.gz UAUKCOHAEJTUND-UHFFFAOYSA-N 0 0 178.113 0.988 50 0 in-vitro ACAARN OCc1ncc(Br)o1 97757599 169440324 /nfs/dbraw/zinc/44/03/24/169440324.db2.gz NRCNATHPEVHILM-UHFFFAOYSA-N 0 0 177.985 0.929 50 0 ACAARN OCc1nc(Br)c[nH]1 95830270 169440428 /nfs/dbraw/zinc/44/04/28/169440428.db2.gz ABAMLDFAOYYEGL-UHFFFAOYSA-N 0 0 177.001 0.665 50 0 in-vitro ACAARN OCc1nccn2cccc12 95743285 169440477 /nfs/dbraw/zinc/44/04/77/169440477.db2.gz SQMUSQJRSXDTCG-UHFFFAOYSA-N 0 0 148.165 0.827 50 0 ACAARN OCc1noc(C2CCC2)n1 19090808 169440561 /nfs/dbraw/zinc/44/05/61/169440561.db2.gz XGAMUGSDYPGXST-UHFFFAOYSA-N 0 0 154.169 0.829 50 0 in-vitro ACAARN OCn1cc(Cl)cn1 2538866 169440573 /nfs/dbraw/zinc/44/05/73/169440573.db2.gz YWHDFXJHPXZJTE-UHFFFAOYSA-N 0 0 132.550 0.486 50 0 ACAARN OCc1nc(-c2ccco2)no1 36761499 169440579 /nfs/dbraw/zinc/44/05/79/169440579.db2.gz HFRJJVIUNJBIHI-UHFFFAOYSA-N 0 0 166.136 0.822 50 0 in-vitro ACAARN OCc1nnsc1N1CCCC1 1416808 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GFEFMHWOSWUJSO-UHFFFAOYSA-N 0 0 157.560 0.229 50 0 in-vitro ACAARN O=Cc1ccccc1CO 6095330 171019466 /nfs/dbraw/zinc/01/94/66/171019466.db2.gz XVHIUKSUZLPFCP-UHFFFAOYSA-N 0 0 136.150 0.991 50 0 ACAARN COC(=O)[C@@H]1CCN1C1CC1 6379685 171019530 /nfs/dbraw/zinc/01/95/30/171019530.db2.gz QJDRDCJZKAQCAN-ZETCQYMHSA-N 0 0 155.197 0.396 50 0 in-vitro ACAARN COC(=O)[C@H]1CCN1C1CC1 6379782 171019568 /nfs/dbraw/zinc/01/95/68/171019568.db2.gz QJDRDCJZKAQCAN-SSDOTTSWSA-N 0 0 155.197 0.396 50 0 in-vitro ACAARN CC(=O)OCC(=O)Nc1cc(C)on1 6203256 171019583 /nfs/dbraw/zinc/01/95/83/171019583.db2.gz HTWNRLBLJJOELB-UHFFFAOYSA-N 0 0 198.178 0.485 50 0 ACAARN NC(=O)c1cccc(CO)c1 6092328 171019601 /nfs/dbraw/zinc/01/96/01/171019601.db2.gz ZUBCCQNBZLMGQS-UHFFFAOYSA-N 0 0 151.165 0.278 50 0 in-vitro ACAARN O=C1NC(=O)[C@@]2(c3ccccc3)C[C@@H]12 6116557 171019637 /nfs/dbraw/zinc/01/96/37/171019637.db2.gz GBKKVNBNBVUCIV-GZMMTYOYSA-N 0 0 187.198 0.601 50 0 ACAARN NC(=S)NC(=O)c1ccccc1 6095736 171019677 /nfs/dbraw/zinc/01/96/77/171019677.db2.gz DQMWMUMCNOJLSI-UHFFFAOYSA-N 0 0 180.232 0.660 50 0 in-vitro ACAARN O=c1c(Cl)c(Cl)c1=O 6090864 171019776 /nfs/dbraw/zinc/01/97/76/171019776.db2.gz SXOQOOQUBDERIZ-UHFFFAOYSA-N 0 0 150.948 0.589 50 0 in-vitro ACAARN O=c1c2ccccc2nc2n1CCN2 6549259 171020396 /nfs/dbraw/zinc/02/03/96/171020396.db2.gz HSHIBZRPJZBQRU-UHFFFAOYSA-N 0 0 187.202 0.822 50 0 biogenic ACAARN O=c1[nH]nc2n1CCCCC2 6504607 171020529 /nfs/dbraw/zinc/02/05/29/171020529.db2.gz LBVMECGJURCSOI-UHFFFAOYSA-N 0 0 153.185 0.298 50 0 in-vitro ACAARN CC/C=C/CO 6661425 171020543 /nfs/dbraw/zinc/02/05/43/171020543.db2.gz BTSIZIIPFNVMHF-ONEGZZNKSA-N 0 0 86.134 0.945 50 0 in-vitro ACAARN NC(=S)NC(=O)c1cccs1 6513104 171020558 /nfs/dbraw/zinc/02/05/58/171020558.db2.gz JVYGXRPHTDEIQO-UHFFFAOYSA-N 0 0 186.261 0.722 50 0 in-vitro ACAARN NC(=S)c1ncc(N)s1 6499753 171020583 /nfs/dbraw/zinc/02/05/83/171020583.db2.gz XGWWACYQWGKGSS-UHFFFAOYSA-N 0 0 159.239 0.360 50 0 ACAARN O=c1[n-][n+](-c2ccc(Cl)cc2)no1 6536245 171020700 /nfs/dbraw/zinc/02/07/00/171020700.db2.gz RIMVLMUGLKXWGR-UHFFFAOYSA-O 0 0 198.589 0.293 50 0 ACAARN CCOC(=O)Cc1c[nH][nH]c1=O 6658021 171020808 /nfs/dbraw/zinc/02/08/08/171020808.db2.gz BRORSPQRZOXSPF-UHFFFAOYSA-N 0 0 170.168 0.221 50 0 ACAARN CC(=O)Nc1ccc(=O)[nH]c1 6620422 171020812 /nfs/dbraw/zinc/02/08/12/171020812.db2.gz LYVBXPADZXSYBK-UHFFFAOYSA-N 0 0 152.153 0.333 50 0 ACAARN CN(C)c1nc2cncnc2[nH]1 8581310 171020944 /nfs/dbraw/zinc/02/09/44/171020944.db2.gz WNLBOWJFJNZYPN-UHFFFAOYSA-N 0 0 163.184 0.419 50 0 ACAARN O=c1[nH]nnc2c(Cl)cccc12 117286844 171020954 /nfs/dbraw/zinc/02/09/54/171020954.db2.gz RRLGSAHSYQVYED-UHFFFAOYSA-N 0 0 181.582 0.972 50 0 ACAARN N#Cn1ccnc1 8101017 171020993 /nfs/dbraw/zinc/02/09/93/171020993.db2.gz SLPWXZZHNSOZPX-UHFFFAOYSA-N 0 0 93.089 0.212 50 0 in-vitro ACAARN COC(=O)C1=C(O)[C@H](C)CC1 8534408 171021103 /nfs/dbraw/zinc/02/11/03/171021103.db2.gz XLXHNYUBTZYEQX-RITPCOANSA-N 0 0 156.181 0.775 50 0 in-vitro ACAARN O=c1[nH]nnc2ccccc12 8613136 171021119 /nfs/dbraw/zinc/02/11/19/171021119.db2.gz DMSSTTLDFWKBSX-UHFFFAOYSA-N 0 0 147.137 0.318 50 0 ACAARN O=c1ccc(N2CCCC2)n[nH]1 6753421 171021136 /nfs/dbraw/zinc/02/11/36/171021136.db2.gz NMAPAQUMLIKABV-UHFFFAOYSA-N 0 0 165.196 0.782 50 0 ACAARN COc1ccccc1S(N)(=O)=O 8496450 171021157 /nfs/dbraw/zinc/02/11/57/171021157.db2.gz MKQNYQGIPARLKO-UHFFFAOYSA-N 0 0 187.220 0.343 50 0 in-vitro ACAARN COC(=O)C1=C(O)[C@H](C)CC1 8534409 171021247 /nfs/dbraw/zinc/02/12/47/171021247.db2.gz XLXHNYUBTZYEQX-PHDIDXHHSA-N 0 0 156.181 0.775 50 0 in-vitro ACAARN COC(=O)C1=C(O)[C@@H](C)CC1 8535464 171021294 /nfs/dbraw/zinc/02/12/94/171021294.db2.gz XLXHNYUBTZYEQX-WDSKDSINSA-N 0 0 156.181 0.775 50 0 in-vitro ACAARN O=C1NC(=O)N2CCCC[C@@H]12 7814923 171021323 /nfs/dbraw/zinc/02/13/23/171021323.db2.gz QBCSJOKGNDNJKE-YFKPBYRVSA-N 0 0 154.169 0.091 50 0 in-vitro ACAARN CC(=O)Nc1cccc(NC(C)=O)n1 6857068 171021336 /nfs/dbraw/zinc/02/13/36/171021336.db2.gz DVKNWDFYHWHRML-UHFFFAOYSA-N 0 0 193.206 0.998 50 0 ACAARN O=C1NC(=O)N2CCCC[C@H]12 7814924 171021393 /nfs/dbraw/zinc/02/13/93/171021393.db2.gz QBCSJOKGNDNJKE-RXMQYKEDSA-N 0 0 154.169 0.091 50 0 in-vitro ACAARN O=c1[nH]ncn2cccc12 8584258 171021414 /nfs/dbraw/zinc/02/14/14/171021414.db2.gz SVMRIWUVQVPFTQ-UHFFFAOYSA-N 0 0 135.126 0.023 50 0 in-vitro ACAARN COC(=O)C1=C(O)[C@@H](C)CC1 8535465 171021449 /nfs/dbraw/zinc/02/14/49/171021449.db2.gz XLXHNYUBTZYEQX-NTSWFWBYSA-N 0 0 156.181 0.775 50 0 in-vitro ACAARN NS(=O)(=O)C1CCCC1 6760933 171021524 /nfs/dbraw/zinc/02/15/24/171021524.db2.gz OPASRWWZEIMSOZ-UHFFFAOYSA-N 0 0 149.215 0.218 50 0 in-vitro ACAARN Cc1ccccc1[C@H]([NH3+])[C@H](O)C(=O)[O-] 8700616 171021758 /nfs/dbraw/zinc/02/17/58/171021758.db2.gz VFZRMUSJGAGTPL-IUCAKERBSA-N 0 0 195.218 0.440 50 0 ACAARN O=c1oc2ccccc2nc1NO 8730042 171022095 /nfs/dbraw/zinc/02/20/95/171022095.db2.gz KMOBWALLLLBKRU-UHFFFAOYSA-N 0 0 178.147 0.989 50 0 ACAARN O=C(/C=C/c1cccs1)NCCO 8983688 171022180 /nfs/dbraw/zinc/02/21/80/171022180.db2.gz XULNJFIYEYRFJW-ONEGZZNKSA-N 0 0 197.259 0.870 50 0 in-vitro ACAARN Cc1ccccc1[C@@H]([NH3+])[C@@H](O)C(=O)[O-] 8700619 171022311 /nfs/dbraw/zinc/02/23/11/171022311.db2.gz VFZRMUSJGAGTPL-RKDXNWHRSA-N 0 0 195.218 0.440 50 0 in-vitro ACAARN CC(=O)Nc1cccc(=O)[nH]1 8672854 171022338 /nfs/dbraw/zinc/02/23/38/171022338.db2.gz QDAICAFPHZCCRP-UHFFFAOYSA-N 0 0 152.153 0.333 50 0 ACAARN CC(=O)Nc1cc[nH]n1 8733367 171022365 /nfs/dbraw/zinc/02/23/65/171022365.db2.gz CSSKIQUMIWCMJR-UHFFFAOYSA-N 0 0 125.131 0.368 50 0 ACAARN O=c1[nH]c2ccccc2n2cnnc12 8857596 171022367 /nfs/dbraw/zinc/02/23/67/171022367.db2.gz NPVOJIUIIYMCKF-UHFFFAOYSA-N 0 0 186.174 0.983 50 0 ACAARN O=c1ccc(Cl)n[nH]1 8616208 171022388 /nfs/dbraw/zinc/02/23/88/171022388.db2.gz YICPBKWYZXFJNB-UHFFFAOYSA-N 0 0 130.534 0.836 50 0 in-vitro ACAARN CN1CCCCC1=O 8622459 171022423 /nfs/dbraw/zinc/02/24/23/171022423.db2.gz GGYVTHJIUNGKFZ-UHFFFAOYSA-N 0 0 113.160 0.629 50 0 ACAARN O=S1(=O)CCNc2ccccc21 9596230 171022760 /nfs/dbraw/zinc/02/27/60/171022760.db2.gz WYUFHUYMJXPXAO-UHFFFAOYSA-N 0 0 183.232 0.886 50 0 ACAARN COc1ccccc1N[C@H](C)C(N)=O 10037773 171022927 /nfs/dbraw/zinc/02/29/27/171022927.db2.gz LUDBXVMCPRMBSI-SSDOTTSWSA-N 0 0 194.234 0.981 50 0 ACAARN O=c1[nH][nH]c(=S)n1C1CC1 9509515 171023045 /nfs/dbraw/zinc/02/30/45/171023045.db2.gz VOYLTNHAWCUHPY-UHFFFAOYSA-N 0 0 157.198 0.569 50 0 ACAARN COc1ccccc1N[C@@H](C)C(N)=O 10037772 171023217 /nfs/dbraw/zinc/02/32/17/171023217.db2.gz LUDBXVMCPRMBSI-ZETCQYMHSA-N 0 0 194.234 0.981 50 0 ACAARN Cc1ccccc1NC(=O)CO 11638717 171023465 /nfs/dbraw/zinc/02/34/65/171023465.db2.gz UWDOGTFLNLEATP-UHFFFAOYSA-N 0 0 165.192 0.926 50 0 in-vitro ACAARN CCCN(CCC)C(=O)CO 11638928 171023473 /nfs/dbraw/zinc/02/34/73/171023473.db2.gz PJKXDBJODKLHHQ-UHFFFAOYSA-N 0 0 159.229 0.627 50 0 in-vitro ACAARN O=c1[nH]cnc2nccnc12 11612695 171024005 /nfs/dbraw/zinc/02/40/05/171024005.db2.gz UWWUXWWWOUNMKW-UHFFFAOYSA-N 0 0 148.125 0.125 50 0 in-vitro ACAARN COc1ccc2c(=O)[nH]cnc2c1 11691806 171024229 /nfs/dbraw/zinc/02/42/29/171024229.db2.gz PPGWFCHOWMFNRI-UHFFFAOYSA-N 0 0 176.175 0.932 50 0 in-vitro ACAARN O=c1[nH]nc(C2CC2)c2conc12 12336420 171024449 /nfs/dbraw/zinc/02/44/49/171024449.db2.gz MIAHTBIMJZUYTO-UHFFFAOYSA-N 0 0 177.163 0.789 50 0 in-vitro ACAARN NC(=O)c1[nH]nc2ccccc12 12235279 171024468 /nfs/dbraw/zinc/02/44/68/171024468.db2.gz DITBWPUMEUDVLU-UHFFFAOYSA-N 0 0 161.164 0.662 50 0 in-vitro ACAARN O=c1nncc(-c2ccccc2)[nH]1 12341281 171024494 /nfs/dbraw/zinc/02/44/94/171024494.db2.gz CURGSMAEMFWRQL-UHFFFAOYSA-N 0 0 173.175 0.832 50 0 ACAARN O=c1[nH][nH]c(=O)c2ccccc12 12358759 171024641 /nfs/dbraw/zinc/02/46/41/171024641.db2.gz KGLPWQKSKUVKMJ-UHFFFAOYSA-N 0 0 162.148 0.216 50 0 in-vitro ACAARN O=c1nncc2cc[nH]cc1-2 11919540 171024831 /nfs/dbraw/zinc/02/48/31/171024831.db2.gz KKQTYJJTLHAINM-UHFFFAOYSA-N 0 0 147.137 0.730 50 0 ACAARN CN1C(=O)CNC(=O)c2ccccc21 11919322 171024867 /nfs/dbraw/zinc/02/48/67/171024867.db2.gz MUESRUHFMTYDIT-UHFFFAOYSA-N 0 0 190.202 0.393 50 0 in-vitro ACAARN O=C1NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]12 12341575 171024954 /nfs/dbraw/zinc/02/49/54/171024954.db2.gz GPIUUMROPXDNRH-XZBKPIIZSA-N 0 0 163.176 0.081 50 0 in-man ACAARN NC(=O)c1nc(-c2ccncc2)no1 12390235 171025354 /nfs/dbraw/zinc/02/53/54/171025354.db2.gz MQBDDTUXYLDOFG-UHFFFAOYSA-N 0 0 190.162 0.231 50 0 ACAARN COC(/C=C/C(OC)OC)OC 12406186 171025558 /nfs/dbraw/zinc/02/55/58/171025558.db2.gz ZFGVCDSFRAMNMT-AATRIKPKSA-N 0 0 176.212 0.780 50 0 in-vitro ACAARN CNc1ccc(CO)cc1N 12370902 171025584 /nfs/dbraw/zinc/02/55/84/171025584.db2.gz ZWGAKEBIGFXTSP-UHFFFAOYSA-N 0 0 152.197 0.803 50 0 ACAARN O=c1[nH]cnc2cc[nH]c12 12504135 171025620 /nfs/dbraw/zinc/02/56/20/171025620.db2.gz UWMXUDUWVFWJPX-UHFFFAOYSA-N 0 0 135.126 0.251 50 0 in-vivo ACAARN O=C1NC(=O)[C@H]2CC=CC[C@H]12 12362995 171025640 /nfs/dbraw/zinc/02/56/40/171025640.db2.gz CIFFBTOJCKSRJY-WDSKDSINSA-N 0 0 151.165 0.225 50 0 endogenous,in-man ACAARN Cc1ccc2nc(N)[nH]c2n1 12462684 171025652 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171058510 /nfs/dbraw/zinc/05/85/10/171058510.db2.gz LZHRCYYXBHXISW-UHFFFAOYSA-N 0 0 178.253 0.664 50 0 in-vitro ACAARN O=S1(=O)CC[C@@H](n2cccn2)C1 35728262 171058660 /nfs/dbraw/zinc/05/86/60/171058660.db2.gz PFIFVPYNENWRNN-SSDOTTSWSA-N 0 0 186.236 0.243 50 0 in-vitro ACAARN CCNc1ccc(C(N)=O)cc1N 35330660 171058760 /nfs/dbraw/zinc/05/87/60/171058760.db2.gz LWWJJTQLCSNCQU-UHFFFAOYSA-N 0 0 179.223 0.800 50 0 ACAARN [O-][n+]1onc2cc3c(cc21)OCCO3 35324295 171058886 /nfs/dbraw/zinc/05/88/86/171058886.db2.gz YQKUBMGFQVVUDJ-UHFFFAOYSA-N 0 0 194.146 0.232 50 0 ACAARN NC(=O)c1ccc(NC2CC2)c(N)c1 35330639 171059024 /nfs/dbraw/zinc/05/90/24/171059024.db2.gz JMDXTDXLNHRLGF-UHFFFAOYSA-N 0 0 191.234 0.942 50 0 ACAARN O=c1oc2ccccc2n1CCCO 35649967 171059194 /nfs/dbraw/zinc/05/91/94/171059194.db2.gz PNPDJORVEQMXOW-UHFFFAOYSA-N 0 0 193.202 0.977 50 0 in-vitro ACAARN CC(C)OC(=O)N1CCC(O)CC1 35287499 171059304 /nfs/dbraw/zinc/05/93/04/171059304.db2.gz UKVIBHRSFKWRPA-UHFFFAOYSA-N 0 0 187.239 0.988 50 0 in-vitro ACAARN CNc1ccc(C(N)=O)cc1N 35330652 171059409 /nfs/dbraw/zinc/05/94/09/171059409.db2.gz MWUPFYDPRKUXOP-UHFFFAOYSA-N 0 0 165.196 0.409 50 0 ACAARN NC(=O)c1ccc(F)cn1 35923513 171059669 /nfs/dbraw/zinc/05/96/69/171059669.db2.gz CWKOQDDWKWTOCF-UHFFFAOYSA-N 0 0 140.117 0.320 50 0 in-vitro ACAARN NC(=O)c1cn2cc(N)ccc2n1 36226515 171059741 /nfs/dbraw/zinc/05/97/41/171059741.db2.gz HPURPULIMVFPPU-UHFFFAOYSA-N 0 0 176.179 0.015 50 0 ACAARN Nc1ccc(N)nc1 35799630 171059756 /nfs/dbraw/zinc/05/97/56/171059756.db2.gz MIROPXUFDXCYLG-UHFFFAOYSA-N 0 0 109.132 0.246 50 0 in-vitro ACAARN O=S1(=O)NCc2cc(F)ccc21 35939651 171059767 /nfs/dbraw/zinc/05/97/67/171059767.db2.gz UGYJNSPJVSELQO-UHFFFAOYSA-N 0 0 187.195 0.618 50 0 in-vitro ACAARN O=c1[nH]c(=O)c2cscc2[nH]1 35784172 171059792 /nfs/dbraw/zinc/05/97/92/171059792.db2.gz RZBNSEBSVPLRMA-UHFFFAOYSA-N 0 0 168.177 0.278 50 0 in-vitro ACAARN [NH3+]CC(=O)Nc1cccc(C(=O)[O-])c1 36047779 171059832 /nfs/dbraw/zinc/05/98/32/171059832.db2.gz PLKGBNFZKJHHPF-UHFFFAOYSA-N 0 0 194.190 0.282 50 0 ACAARN [NH3+]CC1(CC(=O)[O-])CC1 35904519 171060172 /nfs/dbraw/zinc/06/01/72/171060172.db2.gz IDKBFOVECMUFKX-UHFFFAOYSA-N 0 0 129.159 0.200 50 0 ACAARN NC(=O)c1ccc(F)cc1N 36075372 171060215 /nfs/dbraw/zinc/06/02/15/171060215.db2.gz OAQNMGCVLKKYJF-UHFFFAOYSA-N 0 0 154.144 0.507 50 0 ACAARN C=CC(=O)N(C)CC 36334828 171060382 /nfs/dbraw/zinc/06/03/82/171060382.db2.gz ZOTWHNWBICCBPC-UHFFFAOYSA-N 0 0 113.160 0.651 50 0 in-vitro ACAARN C[C@H]1CC[C@@H](C)[N@@H+]1CC(=O)[O-] 36379721 171060566 /nfs/dbraw/zinc/06/05/66/171060566.db2.gz OASXJQXXBOTLPU-KNVOCYPGSA-N 0 0 157.213 0.944 50 0 in-vitro ACAARN O=C([O-])[C@]12C[C@H]1CCC[NH2+]2 36436759 171060760 /nfs/dbraw/zinc/06/07/60/171060760.db2.gz CTEJCUWWERYECB-VDTYLAMSSA-N 0 0 141.170 0.213 50 0 ACAARN NC(=O)c1cc2cccc(N)c2[nH]1 36379463 171060961 /nfs/dbraw/zinc/06/09/61/171060961.db2.gz OZLMAEFEAGGQBJ-UHFFFAOYSA-N 0 0 175.191 0.849 50 0 ACAARN CC(=O)OC1CC(=O)C1 36436738 171061016 /nfs/dbraw/zinc/06/10/16/171061016.db2.gz FWHLIVHQAGFBOA-UHFFFAOYSA-N 0 0 128.127 0.281 50 0 in-vitro ACAARN CC(=O)Nc1cc(N)ccc1O 36532779 171061448 /nfs/dbraw/zinc/06/14/48/171061448.db2.gz MHEVFARIRDCFEO-UHFFFAOYSA-N 0 0 166.180 0.933 50 0 ACAARN NC(=S)c1cccnn1 36533232 171061477 /nfs/dbraw/zinc/06/14/77/171061477.db2.gz UNTFFYYIGIRBML-UHFFFAOYSA-N 0 0 139.183 0.111 50 0 in-vitro ACAARN CN1C(=O)C(=O)c2cccc(F)c21 36473448 171061484 /nfs/dbraw/zinc/06/14/84/171061484.db2.gz XWTUHLYJQKEZSI-UHFFFAOYSA-N 0 0 179.150 0.985 50 0 in-vitro ACAARN OC[C@H]1COC2(CCCC2)O1 36757599 171061505 /nfs/dbraw/zinc/06/15/05/171061505.db2.gz MPXZOTDEWCLXNR-ZETCQYMHSA-N 0 0 158.197 0.664 50 0 ACAARN NC(=S)C(F)F 36533269 171061507 /nfs/dbraw/zinc/06/15/07/171061507.db2.gz KTMOUVPMUKSMJP-UHFFFAOYSA-N 0 0 111.116 0.538 50 0 in-vitro ACAARN OC[C@@H]1COC2(CCCC2)O1 36757600 171061678 /nfs/dbraw/zinc/06/16/78/171061678.db2.gz MPXZOTDEWCLXNR-SSDOTTSWSA-N 0 0 158.197 0.664 50 0 ACAARN CCCCOC(=O)CN 37022908 171062202 /nfs/dbraw/zinc/06/22/02/171062202.db2.gz ONDMKQWGMAVUNZ-UHFFFAOYSA-N 0 0 131.175 0.288 50 0 in-vitro ACAARN NC(=O)c1ccc2n[nH]nc2c1 36962996 171062207 /nfs/dbraw/zinc/06/22/07/171062207.db2.gz YVNXBDIBOMELMY-UHFFFAOYSA-N 0 0 162.152 0.057 50 0 ACAARN CNc1ccc(N)c(OC)n1 37066738 171062825 /nfs/dbraw/zinc/06/28/25/171062825.db2.gz IIVMVUMPCFMVFJ-UHFFFAOYSA-N 0 0 153.185 0.714 50 0 ACAARN O=S1(=O)CC[C@@H](O)c2ccccc21 37180288 171062860 /nfs/dbraw/zinc/06/28/60/171062860.db2.gz HDWSBBCZEGJIPK-MRVPVSSYSA-N 0 0 198.243 0.897 50 0 in-vitro ACAARN NC(=S)NCC1CCC1 37180731 171062869 /nfs/dbraw/zinc/06/28/69/171062869.db2.gz PPCXHDOVGOVRBQ-UHFFFAOYSA-N 0 0 144.243 0.620 50 0 in-vitro ACAARN CCCN[C@@H](C)C(=O)OC 37074138 171063030 /nfs/dbraw/zinc/06/30/30/171063030.db2.gz YTBVSQHUANDORD-LURJTMIESA-N 0 0 145.202 0.548 50 0 ACAARN CCC[NH2+][C@@H](C(=O)[O-])c1cnn(C)c1 37182047 171063333 /nfs/dbraw/zinc/06/33/33/171063333.db2.gz NBISGEKHLYMXPF-MRVPVSSYSA-N 0 0 197.238 0.545 50 0 biogenic ACAARN NC(=O)c1ccc(-n2cccn2)cc1 37388206 171063687 /nfs/dbraw/zinc/06/36/87/171063687.db2.gz PGVWJHYYJKVAKH-UHFFFAOYSA-N 0 0 187.202 0.971 50 0 ACAARN CNc1ccc(C(=O)OC)nn1 37462068 171063748 /nfs/dbraw/zinc/06/37/48/171063748.db2.gz XSRDAYFPDQXUBX-UHFFFAOYSA-N 0 0 167.168 0.305 50 0 in-vitro ACAARN NC(=O)c1ccc2c(c1)CCO2 37390053 171063839 /nfs/dbraw/zinc/06/38/39/171063839.db2.gz VTEQYJQTGAESHZ-UHFFFAOYSA-N 0 0 163.176 0.720 50 0 ACAARN NC(=O)c1cn2ccccc2n1 37388917 171063931 /nfs/dbraw/zinc/06/39/31/171063931.db2.gz BEHYAANJUKYBTH-UHFFFAOYSA-N 0 0 161.164 0.433 50 0 ACAARN NC(=O)c1ccc2c[nH]nc2c1 37389419 171063943 /nfs/dbraw/zinc/06/39/43/171063943.db2.gz FBGOHJNZYJSJKC-UHFFFAOYSA-N 0 0 161.164 0.662 50 0 in-vitro ACAARN NC(=O)c1ccn(-c2ccccc2)n1 37404471 171064013 /nfs/dbraw/zinc/06/40/13/171064013.db2.gz NNHQFKJWBLHANC-UHFFFAOYSA-N 0 0 187.202 0.971 50 0 in-vitro ACAARN NC(=O)c1cncn1-c1ccccc1 37388114 171064034 /nfs/dbraw/zinc/06/40/34/171064034.db2.gz SHGCIEOTAUJRPI-UHFFFAOYSA-N 0 0 187.202 0.971 50 0 in-vitro ACAARN Cn1cc([C@H](C(=O)[O-])[NH+](C)C)cn1 37357506 171064092 /nfs/dbraw/zinc/06/40/92/171064092.db2.gz NKPPQXINFWDOLG-SSDOTTSWSA-N 0 0 183.211 0.107 50 0 biogenic ACAARN C[NH+](C)[C@@H](C(=O)[O-])c1cccnc1 37358450 171064288 /nfs/dbraw/zinc/06/42/88/171064288.db2.gz XIHXVZRSQDQUSZ-MRVPVSSYSA-N 0 0 180.207 0.769 50 0 in-vitro ACAARN NC(=O)c1ccc(-n2ccnc2)nc1 37390061 171064323 /nfs/dbraw/zinc/06/43/23/171064323.db2.gz WXKWUBZTWRYMTO-UHFFFAOYSA-N 0 0 188.190 0.366 50 0 ACAARN NC(=O)c1ccc2n[nH]cc2c1 37404481 171064369 /nfs/dbraw/zinc/06/43/69/171064369.db2.gz HEEKRIQAHZLSAV-UHFFFAOYSA-N 0 0 161.164 0.662 50 0 in-vitro ACAARN O=C([O-])C1([NH+]2CCCC2)CCOCC1 37359472 171064418 /nfs/dbraw/zinc/06/44/18/171064418.db2.gz UONVUXSKWDEQAD-UHFFFAOYSA-N 0 0 199.250 0.716 50 0 biogenic ACAARN CCCN[C@@H](C)C(=O)OCC 37459325 171064436 /nfs/dbraw/zinc/06/44/36/171064436.db2.gz CYMZOMZDCGFPGW-ZETCQYMHSA-N 0 0 159.229 0.938 50 0 ACAARN CCOC(=O)Cc1cc[nH]n1 37597653 171064938 /nfs/dbraw/zinc/06/49/38/171064938.db2.gz MZLKPCAZQWMXFD-UHFFFAOYSA-N 0 0 154.169 0.515 50 0 in-vitro ACAARN CC(=O)OCCN1CCCC1=O 71773217 171065525 /nfs/dbraw/zinc/06/55/25/171065525.db2.gz FWZALIHLFUDLNV-UHFFFAOYSA-N 0 0 171.196 0.172 50 0 ACAARN CC(=O)OCCN(C(C)=O)C(C)C 71773861 171065808 /nfs/dbraw/zinc/06/58/08/171065808.db2.gz AJSUZRAFMDXSBG-UHFFFAOYSA-N 0 0 187.239 0.806 50 0 ACAARN O=C([O-])C1([NH+]2CCNCC2)CCCC1 37963322 171067133 /nfs/dbraw/zinc/06/71/33/171067133.db2.gz GQZDCAGCXOATAZ-UHFFFAOYSA-N 0 0 198.266 0.289 50 0 in-vitro ACAARN CN1CCc2c(N)cccc2C1=O 75566596 171067446 /nfs/dbraw/zinc/06/74/46/171067446.db2.gz KZGROFOZYOFEFZ-UHFFFAOYSA-N 0 0 176.219 0.897 50 0 in-vitro ACAARN O=Cc1cccc2c1OCC(=O)N2 76601785 171067624 /nfs/dbraw/zinc/06/76/24/171067624.db2.gz MYWCPPXIQWAZKO-UHFFFAOYSA-N 0 0 177.159 0.830 50 0 ACAARN NC(=O)c1cnn(C2CCCC2)c1N 38276462 171068622 /nfs/dbraw/zinc/06/86/22/171068622.db2.gz FDWHOJIUCDZERN-UHFFFAOYSA-N 0 0 194.238 0.679 50 0 ACAARN COC(=O)[C@@H]1CC[C@@H]1CO 38233943 171068749 /nfs/dbraw/zinc/06/87/49/171068749.db2.gz HVAGTCIDQYNDNN-PHDIDXHHSA-N 0 0 144.170 0.178 50 0 ACAARN CC1(C)O[C@H]2C(=O)C[C@H](CO)[C@H]2O1 38220715 171068841 /nfs/dbraw/zinc/06/88/41/171068841.db2.gz ZLZGVUUQABCZTH-NJUXHZRNSA-N 0 0 186.207 0.088 50 0 ACAARN O=c1[nH]ncc2cccn12 38265243 171068922 /nfs/dbraw/zinc/06/89/22/171068922.db2.gz OQRPWJFDQXSBRH-UHFFFAOYSA-N 0 0 135.126 0.435 50 0 ACAARN COC(=O)[C@@H]1CCOC1 38342401 171068997 /nfs/dbraw/zinc/06/89/97/171068997.db2.gz HUTNCRJHLZDGPO-RXMQYKEDSA-N 0 0 130.143 0.196 50 0 in-vitro ACAARN CC(C)(O)CCCCO 38292361 171069085 /nfs/dbraw/zinc/06/90/85/171069085.db2.gz LNFDWQCEHXSMLT-UHFFFAOYSA-N 0 0 132.203 0.920 50 0 ACAARN NC(=S)c1cccnc1NCCO 38343232 171069184 /nfs/dbraw/zinc/06/91/84/171069184.db2.gz PORNPZQCUSETBA-UHFFFAOYSA-N 0 0 197.263 0.120 50 0 ACAARN COC(=O)[C@@H]1CCc2nnc(C)n21 38416205 171069261 /nfs/dbraw/zinc/06/92/61/171069261.db2.gz BTSLIEXNBPMOGD-LURJTMIESA-N 0 0 181.195 0.247 50 0 ACAARN COC(=O)[C@H]1CCc2nnc(C)n21 38416206 171069354 /nfs/dbraw/zinc/06/93/54/171069354.db2.gz BTSLIEXNBPMOGD-ZCFIWIBFSA-N 0 0 181.195 0.247 50 0 ACAARN O=c1nccc(NF)[nH]1 38482040 171069377 /nfs/dbraw/zinc/06/93/77/171069377.db2.gz OFWYDAWNZVVNRO-UHFFFAOYSA-N 0 0 129.094 0.066 50 0 ACAARN COC(=O)[C@H]1CCOC1 38342403 171069450 /nfs/dbraw/zinc/06/94/50/171069450.db2.gz HUTNCRJHLZDGPO-YFKPBYRVSA-N 0 0 130.143 0.196 50 0 in-vitro ACAARN CC1(C)OCCC1=O 38612227 171069861 /nfs/dbraw/zinc/06/98/61/171069861.db2.gz SBFGOECBUWGUNY-UHFFFAOYSA-N 0 0 114.144 0.754 50 0 in-vitro ACAARN O=c1[nH]ncn1-c1ccc(F)cc1 38537134 171069873 /nfs/dbraw/zinc/06/98/73/171069873.db2.gz JHPNUFYUIFSEPU-UHFFFAOYSA-N 0 0 179.154 0.700 50 0 in-vitro ACAARN O=c1[nH]ccc2c1nnc1ccnn12 38701004 171069979 /nfs/dbraw/zinc/06/99/79/171069979.db2.gz UOWWPKVYCGFAAP-UHFFFAOYSA-N 0 0 187.162 0.378 50 0 ACAARN c1cnc2c(c1)OCO2 38540840 171070088 /nfs/dbraw/zinc/07/00/88/171070088.db2.gz YIIOTOBXQVQGSV-UHFFFAOYSA-N 0 0 123.111 0.810 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0.181 50 0 endogenous,fda ACAARN Cc1c(O)c(=O)ccn1C 6226 342923686 /nfs/dbraw/zinc/92/36/86/342923686.db2.gz TZXKOCQBRNJULO-UHFFFAOYSA-N 0 0 139.154 0.399 50 0 biogenic,fda ACAARN Cc1ccccc1OC[C@H](O)CO 450 342923688 /nfs/dbraw/zinc/92/36/88/342923688.db2.gz JWDYCNIAQWPBHD-SECBINFHSA-N 0 0 182.219 0.727 50 0 world ACAARN C[C@H]1CC(=O)N2CCSC2=N1 560 342923693 /nfs/dbraw/zinc/92/36/93/342923693.db2.gz SFRKFKTUSAUZMI-YFKPBYRVSA-N 0 0 170.237 0.710 50 0 in-man ACAARN C[C@]([NH3+])(Cc1ccc(O)cc1)C(=O)[O-] 693 342923722 /nfs/dbraw/zinc/92/37/22/342923722.db2.gz NHTGHBARYWONDQ-JTQLQIEISA-N 0 0 195.218 0.737 50 0 aggregator,biogenic,fda ACAARN Cc1nc(N2CCCC2)[nH]c(=O)c1C 6285 342923726 /nfs/dbraw/zinc/92/37/26/342923726.db2.gz IBMJARIYMYUYHR-UHFFFAOYSA-N 0 0 193.250 0.987 50 0 ACAARN Cc1ncc(CO)c(C)c1O 1264 342923735 /nfs/dbraw/zinc/92/37/35/342923735.db2.gz KKOWAYISKWGDBG-UHFFFAOYSA-N 0 0 153.181 0.896 50 0 in-vitro,metabolite ACAARN O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1 552 342923756 /nfs/dbraw/zinc/92/37/56/342923756.db2.gz GPIUUMROPXDNRH-RNGGSSJXSA-N 0 0 163.176 0.081 50 0 in-man ACAARN COc1ccccc1OC[C@H](O)CO 353 342923758 /nfs/dbraw/zinc/92/37/58/342923758.db2.gz HSRJKNPTNIJEKV-MRVPVSSYSA-N 0 0 198.218 0.427 50 0 biogenic,fda ACAARN C[n+]1cccc(C(=O)[O-])c1 1082 342923804 /nfs/dbraw/zinc/92/38/04/342923804.db2.gz WWNNZCOKKKDOPX-UHFFFAOYSA-O 0 0 138.146 0.209 50 0 endogenous,in-man ACAARN Cc1nc(-c2noc(C)n2)no1 27765 342924047 /nfs/dbraw/zinc/92/40/47/342924047.db2.gz RSAHCYWEJAORGE-UHFFFAOYSA-N 0 0 166.140 0.736 50 0 ACAARN CN1CCN(c2nccs2)CC1 22036 342924054 /nfs/dbraw/zinc/92/40/54/342924054.db2.gz OSPDKPFPBGJRTD-UHFFFAOYSA-N 0 0 183.280 0.895 50 0 in-vitro ACAARN CN(C)S(=O)(=O)N1CCCCC1 30853 342924112 /nfs/dbraw/zinc/92/41/12/342924112.db2.gz XOHDNORJKBTRTR-UHFFFAOYSA-N 0 0 192.284 0.279 50 0 ACAARN C[C@H]1CN(S(C)(=O)=O)C[C@H](C)O1 29690 342924142 /nfs/dbraw/zinc/92/41/42/342924142.db2.gz YLQFPGWOKBQQJS-BQBZGAKWSA-N 0 0 193.268 0.055 50 0 ACAARN NC(=O)c1ccccc1F 39562 342924461 /nfs/dbraw/zinc/92/44/61/342924461.db2.gz KGGHWIKBOIQEAJ-UHFFFAOYSA-N 0 0 139.129 0.925 50 0 in-vitro ACAARN C[C@H]1[NH2+][C@@H](C(=O)[O-])CS1 39477 342924506 /nfs/dbraw/zinc/92/45/06/342924506.db2.gz FHTPNEYXMGZOSH-IUYQGCFVSA-N 0 0 147.199 0.122 50 0 in-vitro ACAARN Cc1n[nH]c(C)c1N 39481 342924542 /nfs/dbraw/zinc/92/45/42/342924542.db2.gz LNVWRBNPXCUYJI-UHFFFAOYSA-N 0 0 111.148 0.609 50 0 in-vitro ACAARN Cc1nc(N)sc1C(=O)N(C)C 35866 342924591 /nfs/dbraw/zinc/92/45/91/342924591.db2.gz DVJPMCANMMJVQH-UHFFFAOYSA-N 0 0 185.252 0.736 50 0 in-vitro ACAARN O=C1NC(=O)C2(CCCCCC2)N1 39914 342924638 /nfs/dbraw/zinc/92/46/38/342924638.db2.gz DEXMKKYRTKSOCW-UHFFFAOYSA-N 0 0 182.223 0.919 50 0 in-vitro ACAARN CC1(C)[NH2+][C@@H](C(=O)[O-])CS1 39540 342924659 /nfs/dbraw/zinc/92/46/59/342924659.db2.gz OCQICQZUUHJWGZ-SCSAIBSYSA-N 0 0 161.226 0.512 50 0 in-vitro ACAARN Cc1cc(C)n2ncnc2n1 39579 342924665 /nfs/dbraw/zinc/92/46/65/342924665.db2.gz WXVQCFALDUVKSC-UHFFFAOYSA-N 0 0 148.169 0.741 50 0 in-vitro ACAARN Cc1cc2cc(C)nn2c(N)n1 38197 342924671 /nfs/dbraw/zinc/92/46/71/342924671.db2.gz ZVTDMBPKEIREKB-UHFFFAOYSA-N 0 0 162.196 0.928 50 0 ACAARN Cc1cc(=O)cc(C)n1NC(N)=S 54990 342924922 /nfs/dbraw/zinc/92/49/22/342924922.db2.gz UGGRHBLEBYFEBU-UHFFFAOYSA-N 0 0 197.263 0.252 50 0 ACAARN Cc1cc(C)c2nncn2n1 49829 342924984 /nfs/dbraw/zinc/92/49/84/342924984.db2.gz ONNPSHRCILKBMB-UHFFFAOYSA-N 0 0 148.169 0.741 50 0 in-vitro ACAARN Cc1cc(C)n(-c2ccc(=O)[nH]n2)n1 54843 342925005 /nfs/dbraw/zinc/92/50/05/342925005.db2.gz BZPBXAFQGVLSFI-UHFFFAOYSA-N 0 0 190.206 0.985 50 0 ACAARN Cc1cccnc1N[N+](=O)[O-] 53412 342925036 /nfs/dbraw/zinc/92/50/36/342925036.db2.gz KZVCMWYVURNVOQ-UHFFFAOYSA-N 0 0 153.141 0.994 50 0 ACAARN Cc1ccc(-n2cnnn2)cc1N 53815 342925051 /nfs/dbraw/zinc/92/50/51/342925051.db2.gz NEYJGZGFZZOFEQ-UHFFFAOYSA-N 0 0 175.195 0.553 50 0 in-vitro ACAARN NC(=O)c1cc2ccccc2oc1=O 50477 342925053 /nfs/dbraw/zinc/92/50/53/342925053.db2.gz XMQOBGDXGQSRID-UHFFFAOYSA-N 0 0 189.170 0.892 50 0 biogenic ACAARN Cc1cn(CC(C)C)c(=O)[nH]c1=O 52447 342925059 /nfs/dbraw/zinc/92/50/59/342925059.db2.gz MCUUAPWMJRNOJB-UHFFFAOYSA-N 0 0 182.223 0.501 50 0 ACAARN COc1ccc(NNC(N)=S)cc1 69511 342925451 /nfs/dbraw/zinc/92/54/51/342925451.db2.gz IVPLWVYHXOWMRG-UHFFFAOYSA-N 0 0 197.263 0.855 50 0 ACAARN C[C@@]1(CO)CCO1 57713 342925510 /nfs/dbraw/zinc/92/55/10/342925510.db2.gz SHSBMPDSSWZEPU-YFKPBYRVSA-N 0 0 102.133 0.158 50 0 in-vitro ACAARN C[C@]1(CO)CCO1 57714 342925587 /nfs/dbraw/zinc/92/55/87/342925587.db2.gz SHSBMPDSSWZEPU-RXMQYKEDSA-N 0 0 102.133 0.158 50 0 in-vitro ACAARN O=S1(=O)CCN2C=CC=CC2=N1 81241 342925847 /nfs/dbraw/zinc/92/58/47/342925847.db2.gz RNQRRNJIHBFDBR-UHFFFAOYSA-N 0 0 184.220 0.114 50 0 ACAARN CC(C)N1C(=O)CNC1=S 77041 342925848 /nfs/dbraw/zinc/92/58/48/342925848.db2.gz PBPVWMVMZXZYIE-UHFFFAOYSA-N 0 0 158.226 0.112 50 0 ACAARN O=C1NC(=O)C2(CCCCC2)N1 78235 342925849 /nfs/dbraw/zinc/92/58/49/342925849.db2.gz NERNEXMEYQFFHU-UHFFFAOYSA-N 0 0 168.196 0.529 50 0 in-vitro ACAARN NC(=S)NCc1ccncc1 71287 342925861 /nfs/dbraw/zinc/92/58/61/342925861.db2.gz UEVXNMMNVVJTRI-UHFFFAOYSA-N 0 0 167.237 0.415 50 0 ACAARN Cc1ccc2nc(O)cc(=O)n2c1 81467 342925865 /nfs/dbraw/zinc/92/58/65/342925865.db2.gz CCUYODITTCTRAL-UHFFFAOYSA-N 0 0 176.175 0.709 50 0 ACAARN O=c1cc(-c2ccccc2)[nH]c(=O)[nH]1 83106 342925904 /nfs/dbraw/zinc/92/59/04/342925904.db2.gz NCSMAVULYUCSMB-UHFFFAOYSA-N 0 0 188.186 0.730 50 0 in-vitro ACAARN CNC1=NS(=O)(=O)c2ccccc21 78699 342925916 /nfs/dbraw/zinc/92/59/16/342925916.db2.gz YETRYHHSQIVPAU-UHFFFAOYSA-N 0 0 196.231 0.355 50 0 ACAARN CNC(=S)N1CCCCC1 75486 342925933 /nfs/dbraw/zinc/92/59/33/342925933.db2.gz UEEUTJLOMODYLL-UHFFFAOYSA-N 0 0 158.270 0.977 50 0 ACAARN Cc1csc(N)c1C(N)=O 80372 342926004 /nfs/dbraw/zinc/92/60/04/342926004.db2.gz AXLIJQRGPVJGSO-UHFFFAOYSA-N 0 0 156.210 0.738 50 0 in-vitro ACAARN COc1ccccc1NN 78213 342926011 /nfs/dbraw/zinc/92/60/11/342926011.db2.gz FGODPVCKFLEVFG-UHFFFAOYSA-N 0 0 138.170 0.981 50 0 in-vitro ACAARN Cc1cc(C)n(N)c(=O)c1 86953 342926536 /nfs/dbraw/zinc/92/65/36/342926536.db2.gz YNOHPNCZMTZNPB-UHFFFAOYSA-N 0 0 138.170 0.179 50 0 in-vitro ACAARN Cc1ccc(-n2cnnn2)nc1 85577 342926314 /nfs/dbraw/zinc/92/63/14/342926314.db2.gz FSVPKORNRYFFTE-UHFFFAOYSA-N 0 0 161.168 0.366 50 0 ACAARN Cc1cnnc2c1-c1nonc1CC2 86487 342926340 /nfs/dbraw/zinc/92/63/40/342926340.db2.gz HZAFBLUOMVLSBI-UHFFFAOYSA-N 0 0 188.190 0.934 50 0 ACAARN CC[C@@H]1[NH2+][C@H](C(=O)[O-])CS1 86739 342926359 /nfs/dbraw/zinc/92/63/59/342926359.db2.gz RSZVGLFPGDKTDK-CRCLSJGQSA-N 0 0 161.226 0.512 50 0 ACAARN O=C1NC(=O)[C@H](Cc2ccccc2)N1 87027 342926390 /nfs/dbraw/zinc/92/63/90/342926390.db2.gz DBOMTIHROGSFTI-QMMMGPOBSA-N 0 0 190.202 0.437 50 0 in-vitro ACAARN C[C@]([NH3+])(Cc1cccc(O)c1)C(=O)[O-] 85989 342926423 /nfs/dbraw/zinc/92/64/23/342926423.db2.gz CAHPJJJZLQXPKS-JTQLQIEISA-N 0 0 195.218 0.737 50 0 biogenic,in-vitro ACAARN O=[N+]([O-])Nc1ccccn1 85310 342926490 /nfs/dbraw/zinc/92/64/90/342926490.db2.gz VLZLEPNAKIFDQJ-UHFFFAOYSA-N 0 0 139.114 0.685 50 0 ACAARN Cc1cc(N2C(=O)C=CC2=O)no1 91370 342926499 /nfs/dbraw/zinc/92/64/99/342926499.db2.gz OGTXKXDQFNORIF-UHFFFAOYSA-N 0 0 178.147 0.412 50 0 ACAARN O=C1NC(=O)[C@@H](Cc2ccccc2)N1 87031 342926521 /nfs/dbraw/zinc/92/65/21/342926521.db2.gz DBOMTIHROGSFTI-MRVPVSSYSA-N 0 0 190.202 0.437 50 0 in-vitro ACAARN COc1ccc(NN)cc1 88604 342926539 /nfs/dbraw/zinc/92/65/39/342926539.db2.gz PVRSIFAEUCUJPK-UHFFFAOYSA-N 0 0 138.170 0.981 50 0 in-vitro ACAARN Cc1cc2c(nn1)CCc1nonc1-2 86489 342926558 /nfs/dbraw/zinc/92/65/58/342926558.db2.gz XCTGVAZZQSNJFW-UHFFFAOYSA-N 0 0 188.190 0.934 50 0 ACAARN CC[C@H]1[NH2+][C@H](C(=O)[O-])CS1 86738 342926578 /nfs/dbraw/zinc/92/65/78/342926578.db2.gz RSZVGLFPGDKTDK-WHFBIAKZSA-N 0 0 161.226 0.512 50 0 ACAARN CC(C)Oc1ccc2nnnn2n1 99695 342926752 /nfs/dbraw/zinc/92/67/52/342926752.db2.gz ABRXMQWNRFRDID-UHFFFAOYSA-N 0 0 179.183 0.307 50 0 ACAARN C[C@@]1(c2ccco2)NC(=O)NC1=O 100049 342926788 /nfs/dbraw/zinc/92/67/88/342926788.db2.gz CLYDEKUAEQOFIL-QMMMGPOBSA-N 0 0 180.163 0.334 50 0 in-vitro ACAARN CN(C)N1C(=O)c2ccccc2C1=O 99064 342926798 /nfs/dbraw/zinc/92/67/98/342926798.db2.gz FNGQYGJPNGNBPX-UHFFFAOYSA-N 0 0 190.202 0.759 50 0 ACAARN C[C@]1(c2ccco2)NC(=O)NC1=O 100046 342926864 /nfs/dbraw/zinc/92/68/64/342926864.db2.gz CLYDEKUAEQOFIL-MRVPVSSYSA-N 0 0 180.163 0.334 50 0 in-vitro ACAARN Cc1nnc(=O)[nH]c1NCC(C)C 114329 342926886 /nfs/dbraw/zinc/92/68/86/342926886.db2.gz XOYSZOMQSBACIP-UHFFFAOYSA-N 0 0 182.227 0.541 50 0 ACAARN C[C@H]1CC(O)(C(=O)[O-])C[C@H](C)[NH+]1C 105172 342926959 /nfs/dbraw/zinc/92/69/59/342926959.db2.gz KIIIHZXVQXRPEX-BQBZGAKWSA-N 0 0 187.239 0.305 50 0 ACAARN COc1ccccc1CCNC(N)=O 103938 342926978 /nfs/dbraw/zinc/92/69/78/342926978.db2.gz DFPQFTAOLRRSFE-UHFFFAOYSA-N 0 0 194.234 0.906 50 0 ACAARN C[C@]1(c2ccccc2)NC(=O)NC1=O 119707 342927173 /nfs/dbraw/zinc/92/71/73/342927173.db2.gz JNGWGQUYLVSFND-SNVBAGLBSA-N 0 0 190.202 0.741 50 0 in-vitro ACAARN Cc1ncc(CO)c(C=O)c1O 120249 342927226 /nfs/dbraw/zinc/92/72/26/342927226.db2.gz RADKZDMFGJYCBB-UHFFFAOYSA-N 0 0 167.164 0.400 50 0 endogenous,world ACAARN Cc1n[nH]c(=O)c2noc(C)c12 122480 342927235 /nfs/dbraw/zinc/92/72/35/342927235.db2.gz DINKYECDKUZHJM-UHFFFAOYSA-N 0 0 165.152 0.528 50 0 in-vitro ACAARN C[C@@]1(c2ccccc2)NC(=O)NC1=O 119710 342927242 /nfs/dbraw/zinc/92/72/42/342927242.db2.gz JNGWGQUYLVSFND-JTQLQIEISA-N 0 0 190.202 0.741 50 0 ACAARN Cc1ccc(C(N)=O)c(N)c1 153352 342928533 /nfs/dbraw/zinc/92/85/33/342928533.db2.gz RUHKZVAPXHIWJH-UHFFFAOYSA-N 0 0 150.181 0.676 50 0 in-vitro ACAARN Cc1nc2c(=O)[nH]nc(C)c2s1 123831 342927285 /nfs/dbraw/zinc/92/72/85/342927285.db2.gz GTXGWRSFORCVNW-UHFFFAOYSA-N 0 0 181.220 0.996 50 0 ACAARN CCc1nnc(CC)n1N 122161 342927290 /nfs/dbraw/zinc/92/72/90/342927290.db2.gz PLSFAHFBTFAYIR-UHFFFAOYSA-N 0 0 140.190 0.117 50 0 in-vitro ACAARN CNC(=S)NCc1ccco1 116450 342927395 /nfs/dbraw/zinc/92/73/95/342927395.db2.gz BQCZYDJTDCKDBL-UHFFFAOYSA-N 0 0 170.237 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342938909 /nfs/dbraw/zinc/93/89/09/342938909.db2.gz IFWDWIZVKITCEB-UHFFFAOYSA-N 0 0 166.180 0.091 50 0 ACAARN Cc1c(C)[n+]([O-])c(C)n1O 405057 342938914 /nfs/dbraw/zinc/93/89/14/342938914.db2.gz NEZFAHNOVRRNHD-UHFFFAOYSA-N 0 0 142.158 0.284 50 0 ACAARN [O-][n+]1ccc(Cl)cc1 407058 342938929 /nfs/dbraw/zinc/93/89/29/342938929.db2.gz DPJVRASYWYOFSJ-UHFFFAOYSA-N 0 0 129.546 0.973 50 0 in-vitro ACAARN CNC(=O)c1ccccc1O 406312 342939000 /nfs/dbraw/zinc/93/90/00/342939000.db2.gz BCKXMQIYWWTZDP-UHFFFAOYSA-N 0 0 151.165 0.752 50 0 in-vitro ACAARN CN1CCN(C)C1=S 405819 342939009 /nfs/dbraw/zinc/93/90/09/342939009.db2.gz FYHIXFCITOCVKH-UHFFFAOYSA-N 0 0 130.216 0.149 50 0 ACAARN N#Cn1nnc2ccccc21 406327 342939016 /nfs/dbraw/zinc/93/90/16/342939016.db2.gz JPUHPGALPBINPO-UHFFFAOYSA-N 0 0 144.137 0.760 50 0 in-vitro ACAARN CC1(C)[C@]2(C(N)=O)CC[C@@]1(C)C(=O)O2 407358 342939240 /nfs/dbraw/zinc/93/92/40/342939240.db2.gz GBVNYFRWPFCGSF-VHSXEESVSA-N 0 0 197.234 0.594 50 0 in-vitro ACAARN CNC(=O)C[C@@H](O)c1ccccc1 409397 342939277 /nfs/dbraw/zinc/93/92/77/342939277.db2.gz LIUQUIPHRFFOIE-SECBINFHSA-N 0 0 179.219 0.856 50 0 ACAARN Cc1ccc(C)c(S(N)(=O)=O)c1 409845 342939283 /nfs/dbraw/zinc/93/92/83/342939283.db2.gz STZQAGJQPZCAED-UHFFFAOYSA-N 0 0 185.248 0.951 50 0 in-vitro ACAARN CNC(=O)c1ccccc1C(=O)NC 409946 342939293 /nfs/dbraw/zinc/93/92/93/342939293.db2.gz OAJRKNFPHGSOSX-UHFFFAOYSA-N 0 0 192.218 0.406 50 0 ACAARN CCCC1N=NC(=S)N1N 409141 342939327 /nfs/dbraw/zinc/93/93/27/342939327.db2.gz ROAXVRKEIASZAE-UHFFFAOYSA-N 0 0 158.230 0.233 50 0 in-vitro ACAARN CC1(C)OC(=O)CCCC(=O)O1 407937 342939350 /nfs/dbraw/zinc/93/93/50/342939350.db2.gz NVXZKRGSHBAFSJ-UHFFFAOYSA-N 0 0 172.180 0.993 50 0 ACAARN CNC(=O)C[C@H](O)c1ccccc1 409396 342939354 /nfs/dbraw/zinc/93/93/54/342939354.db2.gz LIUQUIPHRFFOIE-VIFPVBQESA-N 0 0 179.219 0.856 50 0 ACAARN COc1ccccc1C(N)=O 410136 342939598 /nfs/dbraw/zinc/93/95/98/342939598.db2.gz MNWSGMTUGXNYHJ-UHFFFAOYSA-N 0 0 151.165 0.794 50 0 ACAARN CC[C@H](C)[C@@H]1NC(=O)NC1=O 449363 342939600 /nfs/dbraw/zinc/93/96/00/342939600.db2.gz ZUYPRBNQYTZYIK-WHFBIAKZSA-N 0 0 156.185 0.241 50 0 ACAARN Cc1ccnc(SCC(N)=O)n1 419487 342939681 /nfs/dbraw/zinc/93/96/81/342939681.db2.gz DUOJRBRFWMBOOS-UHFFFAOYSA-N 0 0 183.236 0.362 50 0 ACAARN Cc1cc(=O)[nH]c(=S)n1CCO 481094 342939743 /nfs/dbraw/zinc/93/97/43/342939743.db2.gz HIGSNHWWZYCOCW-UHFFFAOYSA-N 0 0 186.236 0.207 50 0 ACAARN CC[C@H](C)[C@H]1NC(=O)NC1=O 449365 342939753 /nfs/dbraw/zinc/93/97/53/342939753.db2.gz ZUYPRBNQYTZYIK-CRCLSJGQSA-N 0 0 156.185 0.241 50 0 ACAARN COc1ncnc(OC)c1C(C)=O 436652 342939757 /nfs/dbraw/zinc/93/97/57/342939757.db2.gz LAPSNRHJNYFYPH-UHFFFAOYSA-N 0 0 182.179 0.696 50 0 ACAARN C[C@H](NO)C(C)(C)NO 492812 342939931 /nfs/dbraw/zinc/93/99/31/342939931.db2.gz PFTRYAJJOLIQIG-BYPYZUCNSA-N 0 0 134.179 0.111 50 0 ACAARN Cc1nc2c(n1O)CCc1nonc1-2 500050 342940004 /nfs/dbraw/zinc/94/00/04/342940004.db2.gz SVNCARWKLAEMKR-UHFFFAOYSA-N 0 0 192.178 0.577 50 0 ACAARN NC(=S)CN1CCCCCC1=O 495358 342940024 /nfs/dbraw/zinc/94/00/24/342940024.db2.gz NUEJXSIQSRIJQA-UHFFFAOYSA-N 0 0 186.280 0.675 50 0 ACAARN CC1=NNC(=O)C12CCOCC2 493974 342940061 /nfs/dbraw/zinc/94/00/61/342940061.db2.gz PTSXXPQDFCQHIA-UHFFFAOYSA-N 0 0 168.196 0.289 50 0 ACAARN CC1(C)NC(C2=NOC(C)(C)N2)=NO1 492358 342940090 /nfs/dbraw/zinc/94/00/90/342940090.db2.gz ZDUVDUPKJDVWKA-UHFFFAOYSA-N 0 0 198.226 0.325 50 0 ACAARN Cc1nnc(-c2nonc2N)nc1C 493702 342940119 /nfs/dbraw/zinc/94/01/19/342940119.db2.gz CWAWKTPYHYCJBI-UHFFFAOYSA-N 0 0 192.182 0.121 50 0 ACAARN CNC(=O)n1c(=O)oc2ccccc21 507239 342940273 /nfs/dbraw/zinc/94/02/73/342940273.db2.gz YREJUPNOBLMIJN-UHFFFAOYSA-N 0 0 192.174 0.782 50 0 ACAARN [O-][n+]1ccc2c(ccn2O)c1 518255 342940291 /nfs/dbraw/zinc/94/02/91/342940291.db2.gz WEQVLELOLICAHG-UHFFFAOYSA-N 0 0 150.137 0.512 50 0 biogenic ACAARN CC1(C)C[C@](O)(CCO)CCO1 517145 342940340 /nfs/dbraw/zinc/94/03/40/342940340.db2.gz WSBVMXGHIGCVKT-VIFPVBQESA-N 0 0 174.240 0.689 50 0 biogenic ACAARN C[C@H](CC[NH3+])C(=O)[O-] 518267 342940349 /nfs/dbraw/zinc/94/03/49/342940349.db2.gz AEBRINKRALSWNY-SCSAIBSYSA-N 0 0 117.148 0.056 50 0 biogenic,in-vivo ACAARN O=C(OC[C@@H](O)CO)c1ccccc1 518265 342940368 /nfs/dbraw/zinc/94/03/68/342940368.db2.gz SFCPXHKCMRZQAC-VIFPVBQESA-N 0 0 196.202 0.197 50 0 biogenic ACAARN Cc1c(=O)n(O)c2ccccc2[n+]1[O-] 506881 342940398 /nfs/dbraw/zinc/94/03/98/342940398.db2.gz SRRXNHVIQLCYMO-UHFFFAOYSA-N 0 0 192.174 0.181 50 0 ACAARN CC(C)[C@H]1NC(=O)[C@@H]2CCCN2C1=O 517327 342940480 /nfs/dbraw/zinc/94/04/80/342940480.db2.gz XLUAWXQORJEMBD-JGVFFNPUSA-N 0 0 196.250 0.132 50 0 biogenic,in-vitro ACAARN Cc1nn(C)cc1CO 551301 342940686 /nfs/dbraw/zinc/94/06/86/342940686.db2.gz LGRRIEHAGOJLFA-UHFFFAOYSA-N 0 0 126.159 0.221 50 0 in-vitro ACAARN CCn1nnc(NC(=O)C(C)C)n1 557583 342940708 /nfs/dbraw/zinc/94/07/08/342940708.db2.gz SKBLNEJVQXJXJH-UHFFFAOYSA-N 0 0 183.215 0.288 50 0 ACAARN CCn1nnc(NC(=O)C(C)(C)C)n1 557665 342940740 /nfs/dbraw/zinc/94/07/40/342940740.db2.gz 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KXDXFMWPSKBMES-UHFFFAOYSA-N 0 0 186.284 0.545 50 0 ACAARN CCn1nnc(-c2ccc(N)cc2)n1 873679 342941459 /nfs/dbraw/zinc/94/14/59/342941459.db2.gz XHJVWDBSIBURKF-UHFFFAOYSA-N 0 0 189.222 0.942 50 0 in-vitro ACAARN CCc1nn(C)c(N)c1C 867642 342941464 /nfs/dbraw/zinc/94/14/64/342941464.db2.gz IIMVUQKZPSYYBD-UHFFFAOYSA-N 0 0 139.202 0.873 50 0 in-vitro ACAARN Cc1nc(N)sc1C(N)=O 873997 342941474 /nfs/dbraw/zinc/94/14/74/342941474.db2.gz GTAXMXNQWKHRMA-UHFFFAOYSA-N 0 0 157.198 0.133 50 0 ACAARN CC1=CC(=O)OC1 835242 342941515 /nfs/dbraw/zinc/94/15/15/342941515.db2.gz ZZEYQBNQZKUWKY-UHFFFAOYSA-N 0 0 98.101 0.490 50 0 in-vitro ACAARN Cc1ncc2c(c1O)C(=O)OC2 895443 342941592 /nfs/dbraw/zinc/94/15/92/342941592.db2.gz HHPDVQLBYQFYFA-UHFFFAOYSA-N 0 0 165.148 0.766 50 0 endogenous,in-man ACAARN C[C@@]1(O)C(=O)Nc2ccccc21 895906 342941612 /nfs/dbraw/zinc/94/16/12/342941612.db2.gz XCHBYBKNFIOSBB-VIFPVBQESA-N 0 0 163.176 0.846 50 0 endogenous,in-man ACAARN CCc1oc(C(=O)[O-])cc1C[NH3+] 814652 342941693 /nfs/dbraw/zinc/94/16/93/342941693.db2.gz DOYXNBDGAXGGAK-UHFFFAOYSA-N 0 0 169.180 0.999 50 0 ACAARN C[C@H](C(=O)[O-])[NH+]1CCCC1 811646 342941738 /nfs/dbraw/zinc/94/17/38/342941738.db2.gz HAEBOIOLDSOIGG-ZCFIWIBFSA-N 0 0 143.186 0.555 50 0 in-vitro ACAARN CC(C)[C@H]([NH3+])C(=O)[O-] 895099 342941762 /nfs/dbraw/zinc/94/17/62/342941762.db2.gz KZSNJWFQEVHDMF-BYPYZUCNSA-N 0 0 117.148 0.054 50 0 endogenous,fda ACAARN CC[C@](C)([NH3+])C(=O)[O-] 901761 342941893 /nfs/dbraw/zinc/94/18/93/342941893.db2.gz GCHPUFAZSONQIV-YFKPBYRVSA-N 0 0 117.148 0.198 50 0 in-vitro ACAARN C[N@@H+]1CCC=C(C(=O)[O-])C1 898976 342941954 /nfs/dbraw/zinc/94/19/54/342941954.db2.gz DNJFTXKSFAMXQF-UHFFFAOYSA-N 0 0 141.170 0.333 50 0 endogenous,in-man ACAARN CC(C)Nc1nc(N)nc(Cl)n1 896284 342941998 /nfs/dbraw/zinc/94/19/98/342941998.db2.gz DFWFIQKMSFGDCQ-UHFFFAOYSA-N 0 0 187.634 0.928 50 0 endogenous,in-man ACAARN CCC(=O)[C@@H](O)CC 901572 342942021 /nfs/dbraw/zinc/94/20/21/342942021.db2.gz SKCYVGUCBRYGTE-YFKPBYRVSA-N 0 0 116.160 0.736 50 0 in-vitro,metabolite ACAARN CC(C)O 901159 342942024 /nfs/dbraw/zinc/94/20/24/342942024.db2.gz KFZMGEQAYNKOFK-UHFFFAOYSA-N 0 0 60.096 0.387 50 0 endogenous,fda ACAARN CCC(=O)[C@H](O)CC 901574 342942038 /nfs/dbraw/zinc/94/20/38/342942038.db2.gz SKCYVGUCBRYGTE-RXMQYKEDSA-N 0 0 116.160 0.736 50 0 in-vitro,metabolite ACAARN CC[C@@](C)([NH3+])C(=O)[O-] 901763 342942057 /nfs/dbraw/zinc/94/20/57/342942057.db2.gz GCHPUFAZSONQIV-RXMQYKEDSA-N 0 0 117.148 0.198 50 0 in-vivo ACAARN CCC(=O)n1ccnc1 901601 342942120 /nfs/dbraw/zinc/94/21/20/342942120.db2.gz GDBUORNHWAZSNU-UHFFFAOYSA-N 0 0 124.143 0.933 50 0 in-vitro ACAARN [O-][n+]1ccccc1 967324 342942274 /nfs/dbraw/zinc/94/22/74/342942274.db2.gz ILVXOBCQQYKLDS-UHFFFAOYSA-N 0 0 95.101 0.320 50 0 in-vitro ACAARN Cc1ccn([N+](=O)[O-])n1 967455 342942314 /nfs/dbraw/zinc/94/23/14/342942314.db2.gz RMLZIVIPHUHRKX-UHFFFAOYSA-N 0 0 127.103 0.231 50 0 ACAARN Cc1ccn(C)n1 967363 342942423 /nfs/dbraw/zinc/94/24/23/342942423.db2.gz NODLZCJDRXTSJO-UHFFFAOYSA-N 0 0 96.133 0.729 50 0 in-vitro ACAARN Cc1c[nH]c(=O)[nH]1 967419 342942442 /nfs/dbraw/zinc/94/24/42/342942442.db2.gz MCSCIFLXNFLCDV-UHFFFAOYSA-N 0 0 98.105 0.011 50 0 in-vitro ACAARN Cc1nnc([N-]S(C)(=O)=O)s1 1006301 342942663 /nfs/dbraw/zinc/94/26/63/342942663.db2.gz SUFUAKJTXOWVSS-UHFFFAOYSA-N 0 0 193.253 0.218 50 0 ACAARN CC[C@H](CO)NC(=O)c1ccco1 1017070 342942666 /nfs/dbraw/zinc/94/26/66/342942666.db2.gz ZXOGLYJDOSXQBE-SSDOTTSWSA-N 0 0 183.207 0.780 50 0 in-vitro ACAARN O=C(Nn1cnnc1)c1cccnc1 973644 342942696 /nfs/dbraw/zinc/94/26/96/342942696.db2.gz SDDUHMQXLWCDRA-UHFFFAOYSA-N 0 0 189.178 0.057 50 0 ACAARN CC[C@@H](CO)NC(=O)c1ccco1 1017069 342942714 /nfs/dbraw/zinc/94/27/14/342942714.db2.gz ZXOGLYJDOSXQBE-ZETCQYMHSA-N 0 0 183.207 0.780 50 0 in-vitro ACAARN Cc1nnc(SCC(N)=O)s1 1013247 342942724 /nfs/dbraw/zinc/94/27/24/342942724.db2.gz FMGRTVWUDQXNPV-UHFFFAOYSA-N 0 0 189.265 0.424 50 0 ACAARN Cc1nc2snnc2c(=O)n1C 1020581 342942743 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342943318 /nfs/dbraw/zinc/94/33/18/342943318.db2.gz ZYILUGIWXXXVRM-UHFFFAOYSA-N 0 0 152.602 0.538 50 0 in-vitro ACAARN CC(=O)CSc1nnc(N)s1 1061689 342943326 /nfs/dbraw/zinc/94/33/26/342943326.db2.gz YUQFQYQBVYLASC-UHFFFAOYSA-N 0 0 189.265 0.801 50 0 ACAARN C[C@H]1C[C@@H](C)CS1(=O)=O 1081270 342943522 /nfs/dbraw/zinc/94/35/22/342943522.db2.gz WKFQMDFSDQFAIC-RITPCOANSA-N 0 0 148.227 0.830 50 0 ACAARN Cc1[nH]nc(NN)c1Cl 1233068 342943550 /nfs/dbraw/zinc/94/35/50/342943550.db2.gz RRQWBOFWEKSPCE-UHFFFAOYSA-N 0 0 146.581 0.657 50 0 ACAARN C[C@H]1C[C@H](C)S(=O)(=O)C1 1081269 342943681 /nfs/dbraw/zinc/94/36/81/342943681.db2.gz WKFQMDFSDQFAIC-WDSKDSINSA-N 0 0 148.227 0.830 50 0 ACAARN CC[C@H](C)O[C@@H]1CCS(=O)(=O)C1 1232789 342943688 /nfs/dbraw/zinc/94/36/88/342943688.db2.gz FMKJXIHFIUPHHN-JGVFFNPUSA-N 0 0 192.280 0.989 50 0 ACAARN C[C@H]1C[NH+](C)C[C@H](C)C1=O 1296024 342943935 /nfs/dbraw/zinc/94/39/35/342943935.db2.gz QSEAGQPIZOIBLN-BQBZGAKWSA-N 0 0 141.214 0.773 50 0 ACAARN 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189.222 0.707 50 0 ACAARN Cc1c(Br)nnn1C 1417922 342944891 /nfs/dbraw/zinc/94/48/91/342944891.db2.gz TYLRPDYYHMFCFT-UHFFFAOYSA-N 0 0 176.017 0.886 50 0 in-vitro ACAARN CNC(=O)c1[nH]c(=S)[nH]c1N 1409738 342944917 /nfs/dbraw/zinc/94/49/17/342944917.db2.gz DPXWQBURSOSZCO-UHFFFAOYSA-N 0 0 172.213 0.014 50 0 ACAARN CN(C)C(=O)Nc1cnns1 1416866 342944920 /nfs/dbraw/zinc/94/49/20/342944920.db2.gz VRDXBOVPPFPUQZ-UHFFFAOYSA-N 0 0 172.213 0.632 50 0 ACAARN CN(NC(N)=S)c1ccccc1 1398712 342944924 /nfs/dbraw/zinc/94/49/24/342944924.db2.gz KFRXCYIHFXWBBF-UHFFFAOYSA-N 0 0 181.264 0.871 50 0 ACAARN Cc1cc(=O)c(O)co1 1395450 342944933 /nfs/dbraw/zinc/94/49/33/342944933.db2.gz IQXWFHDFTAZGNB-UHFFFAOYSA-N 0 0 126.111 0.654 50 0 biogenic,in-vitro ACAARN C[C@H](c1ccnc(N)n1)n1cncn1 1400708 342944939 /nfs/dbraw/zinc/94/49/39/342944939.db2.gz OIQWDFYWJYGUFI-ZCFIWIBFSA-N 0 0 190.210 0.260 50 0 ACAARN Cc1nc2nnnn2c2c1CCC2 1395221 342944978 /nfs/dbraw/zinc/94/49/78/342944978.db2.gz UZBFIMIFXCJRAW-UHFFFAOYSA-N 0 0 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in-vitro ACAARN CNC(=S)N1CCSCC1 1426234 342945350 /nfs/dbraw/zinc/94/53/50/342945350.db2.gz DUHZNOCQSXDGFW-UHFFFAOYSA-N 0 0 176.310 0.540 50 0 ACAARN Cc1ccc(C(=O)NCO)cc1 1462735 342945695 /nfs/dbraw/zinc/94/56/95/342945695.db2.gz YPWZBEMOZPLXFM-UHFFFAOYSA-N 0 0 165.192 0.675 50 0 ACAARN COC(=O)CCc1cnc(N)s1 1458747 342945696 /nfs/dbraw/zinc/94/56/96/342945696.db2.gz WNQIAVUGWQSTCB-UHFFFAOYSA-N 0 0 186.236 0.831 50 0 ACAARN C[C@H]1COC(=O)O1 1481909 342945720 /nfs/dbraw/zinc/94/57/20/342945720.db2.gz RUOJZAUFBMNUDX-VKHMYHEASA-N 0 0 102.089 0.542 50 0 in-man ACAARN CCCCO 1530354 342946557 /nfs/dbraw/zinc/94/65/57/342946557.db2.gz LRHPLDYGYMQRHN-UHFFFAOYSA-N 0 0 74.123 0.779 50 0 endogenous,in-man ACAARN CC[C@@]1(C)CC(=O)NC1=O 1530805 342946577 /nfs/dbraw/zinc/94/65/77/342946577.db2.gz HAPOVYFOVVWLRS-ZETCQYMHSA-N 0 0 141.170 0.449 50 0 fda ACAARN C[N@@H+]1CC[C@@H](C(=O)[O-])C1 1563502 342947355 /nfs/dbraw/zinc/94/73/55/342947355.db2.gz LJGFIWDOHOWUOY-RXMQYKEDSA-N 0 0 129.159 0.023 50 0 in-vitro ACAARN Cc1cncc(C(N)=O)c1 1562226 342947393 /nfs/dbraw/zinc/94/73/93/342947393.db2.gz BCCUXBGEPLKSEX-UHFFFAOYSA-N 0 0 136.154 0.489 50 0 in-vitro ACAARN Cc1cc(C)c[n+]([O-])c1 1561164 342947411 /nfs/dbraw/zinc/94/74/11/342947411.db2.gz SSTLCMOZTCLOLQ-UHFFFAOYSA-N 0 0 123.155 0.937 50 0 in-vitro ACAARN Cc1ncncc1N 1562392 342947427 /nfs/dbraw/zinc/94/74/27/342947427.db2.gz DQNDDUOCVSWTOW-UHFFFAOYSA-N 0 0 109.132 0.367 50 0 in-vitro ACAARN C/C=C/C(=O)OC 1561844 342947436 /nfs/dbraw/zinc/94/74/36/342947436.db2.gz MCVVUJPXSBQTRZ-ONEGZZNKSA-N 0 0 100.117 0.736 50 0 ACAARN CNC(=O)c1ccncc1 1561776 342947483 /nfs/dbraw/zinc/94/74/83/342947483.db2.gz PLWAKFARFCNHJO-UHFFFAOYSA-N 0 0 136.154 0.441 50 0 in-vitro ACAARN CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C1=O 1564489 342947745 /nfs/dbraw/zinc/94/77/45/342947745.db2.gz XLUAWXQORJEMBD-YUMQZZPRSA-N 0 0 196.250 0.132 50 0 biogenic,in-vitro ACAARN O=C1NC(=O)C2=C1CCC2 1566054 342947763 /nfs/dbraw/zinc/94/77/63/342947763.db2.gz CEYNDUVDMBNIDN-UHFFFAOYSA-N 0 0 137.138 0.123 50 0 ACAARN CNC(=O)C(C)C 1566593 342947773 /nfs/dbraw/zinc/94/77/73/342947773.db2.gz IXHFNEAFAWRVCF-UHFFFAOYSA-N 0 0 101.149 0.388 50 0 ACAARN CC(C)[C@H]1NC(=O)[C@H]2CCCN2C1=O 1564491 342947776 /nfs/dbraw/zinc/94/77/76/342947776.db2.gz XLUAWXQORJEMBD-HTQZYQBOSA-N 0 0 196.250 0.132 50 0 biogenic,in-vitro ACAARN CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C1=O 1564490 342947883 /nfs/dbraw/zinc/94/78/83/342947883.db2.gz XLUAWXQORJEMBD-SFYZADRCSA-N 0 0 196.250 0.132 50 0 biogenic,in-vitro ACAARN OC[C@@H]1C[C@@H]2CCCCN2O1 1567958 342947906 /nfs/dbraw/zinc/94/79/06/342947906.db2.gz XFOFPODBJSDQGB-YUMQZZPRSA-N 0 0 157.213 0.537 50 0 ACAARN CNC(=S)N(C)C 1564460 342947929 /nfs/dbraw/zinc/94/79/29/342947929.db2.gz JAEZSIYNWDWMMN-UHFFFAOYSA-N 0 0 118.205 0.052 50 0 ACAARN CCCCC[C@H]([NH3+])C(=O)[O-] 1570970 342948103 /nfs/dbraw/zinc/94/81/03/342948103.db2.gz RDFMDVXONNIGBC-LURJTMIESA-N 0 0 145.202 0.979 50 0 in-vitro ACAARN C[NH2+]C1(C(=O)[O-])CCCCC1 1571333 342948184 /nfs/dbraw/zinc/94/81/84/342948184.db2.gz HVYIHHARGXZADR-UHFFFAOYSA-N 0 0 157.213 0.993 50 0 biogenic,in-vitro ACAARN CC(C)O[N+](=O)[O-] 1569571 342948207 /nfs/dbraw/zinc/94/82/07/342948207.db2.gz GAPFWGOSHOCNBM-UHFFFAOYSA-N 0 0 105.093 0.603 50 0 in-vitro ACAARN CN(C)c1ncnc2c1cnn2C 1576841 342948414 /nfs/dbraw/zinc/94/84/14/342948414.db2.gz QWNBAYXVUGENHL-UHFFFAOYSA-N 0 0 177.211 0.429 50 0 ACAARN C[C@H]([C@H]([NH3+])C(=O)[O-])C(F)(F)F 1580830 342948768 /nfs/dbraw/zinc/94/87/68/342948768.db2.gz BAOLXXJPOPIBKA-GBXIJSLDSA-N 0 0 171.118 0.597 50 0 ACAARN CC1(C)C(=O)COC1=O 1577644 342948849 /nfs/dbraw/zinc/94/88/49/342948849.db2.gz IIGNDGQXVATIQU-UHFFFAOYSA-N 0 0 128.127 0.139 50 0 ACAARN CN1C(=O)NC2(CCCCC2)C1=O 1581454 342948873 /nfs/dbraw/zinc/94/88/73/342948873.db2.gz VSFUHUUDMVNIRO-UHFFFAOYSA-N 0 0 182.223 0.871 50 0 ACAARN C[C@H](C[C@H]([NH3+])C(=O)[O-])C(F)(F)F 1580834 342948889 /nfs/dbraw/zinc/94/88/89/342948889.db2.gz XFGVJLGVINCWDP-DMTCNVIQSA-N 0 0 185.145 0.987 50 0 in-vitro ACAARN C[C@H](C[C@@H]([NH3+])C(=O)[O-])C(F)(F)F 1580836 342948941 /nfs/dbraw/zinc/94/89/41/342948941.db2.gz XFGVJLGVINCWDP-QWWZWVQMSA-N 0 0 185.145 0.987 50 0 in-vitro ACAARN CN(C)C(=O)C1CCC1 1583309 342949333 /nfs/dbraw/zinc/94/93/33/342949333.db2.gz KYJXFJJPTBJREV-UHFFFAOYSA-N 0 0 127.187 0.875 50 0 in-vitro ACAARN CN1C(=O)[C@@H]2CSCN2C1=S 1588643 342949581 /nfs/dbraw/zinc/94/95/81/342949581.db2.gz NHXOSEFPMNWWGP-BYPYZUCNSA-N 0 0 188.277 0.118 50 0 ACAARN CCCC(N)=O 1586734 342949678 /nfs/dbraw/zinc/94/96/78/342949678.db2.gz DNSISZSEWVHGLH-UHFFFAOYSA-N 0 0 87.122 0.272 50 0 endogenous,in-man ACAARN CC(C)OCCO 1591818 342949822 /nfs/dbraw/zinc/94/98/22/342949822.db2.gz HCGFUIQPSOCUHI-UHFFFAOYSA-N 0 0 104.149 0.404 50 0 ACAARN Cc1ccc(C(=O)C(O)O)cc1 1595135 342949848 /nfs/dbraw/zinc/94/98/48/342949848.db2.gz XYZCEPPNDUWKPE-UHFFFAOYSA-N 0 0 166.176 0.488 50 0 ACAARN Cc1ccsc1S(N)(=O)=O 1588725 342949874 /nfs/dbraw/zinc/94/98/74/342949874.db2.gz CCCDPFVJVPDYRU-UHFFFAOYSA-N 0 0 177.250 0.704 50 0 in-vitro ACAARN CC[C@@H](O)[C@H](C)CO 1591813 342949886 /nfs/dbraw/zinc/94/98/86/342949886.db2.gz SPXWGAHNKXLXAP-PHDIDXHHSA-N 0 0 118.176 0.386 50 0 in-vitro ACAARN CC[C@H](O)[C@@H](C)CO 1591810 342949918 /nfs/dbraw/zinc/94/99/18/342949918.db2.gz SPXWGAHNKXLXAP-WDSKDSINSA-N 0 0 118.176 0.386 50 0 in-vitro ACAARN CC[C@H](O)[C@H](C)CO 1591812 342950025 /nfs/dbraw/zinc/95/00/25/342950025.db2.gz SPXWGAHNKXLXAP-RITPCOANSA-N 0 0 118.176 0.386 50 0 in-vitro ACAARN Cc1ccc(F)cc1S(N)(=O)=O 1588722 342950049 /nfs/dbraw/zinc/95/00/49/342950049.db2.gz FOUNRCAARPHIQC-UHFFFAOYSA-N 0 0 189.211 0.782 50 0 in-vitro ACAARN CN(C)C=S 1594591 342950061 /nfs/dbraw/zinc/95/00/61/342950061.db2.gz SKECXRFZFFAANN-UHFFFAOYSA-N 0 0 89.163 0.505 50 0 in-vitro ACAARN Cc1csc(=NN)[nH]1 1588808 342950080 /nfs/dbraw/zinc/95/00/80/342950080.db2.gz HEMUPBRNDLMSNI-UHFFFAOYSA-N 0 0 129.188 0.737 50 0 in-vitro ACAARN CC[C@@H](O)[C@@H](C)CO 1591811 342950097 /nfs/dbraw/zinc/95/00/97/342950097.db2.gz SPXWGAHNKXLXAP-NTSWFWBYSA-N 0 0 118.176 0.386 50 0 in-vitro ACAARN CC1=CCC(=O)O1 1596395 342950225 /nfs/dbraw/zinc/95/02/25/342950225.db2.gz QOTQFLOTGBBMEX-UHFFFAOYSA-N 0 0 98.101 0.837 50 0 biogenic,in-vitro ACAARN COC(=O)c1c(O)cccc1C=O 1596257 342950229 /nfs/dbraw/zinc/95/02/29/342950229.db2.gz WDYYLHVXCSRDRG-UHFFFAOYSA-N 0 0 180.159 0.991 50 0 ACAARN NC(=O)c1ccnc(F)c1 1595323 342950302 /nfs/dbraw/zinc/95/03/02/342950302.db2.gz MDEUOQQYVMPZDQ-UHFFFAOYSA-N 0 0 140.117 0.320 50 0 in-vitro ACAARN CC[C@@](C)(O)C(C)=O 1596792 342950304 /nfs/dbraw/zinc/95/03/04/342950304.db2.gz KHCUSEDRQWYNDS-ZCFIWIBFSA-N 0 0 116.160 0.736 50 0 ACAARN NC(=O)c1cncc(F)c1 1596084 342950448 /nfs/dbraw/zinc/95/04/48/342950448.db2.gz GCDSJMZGWCQCRU-UHFFFAOYSA-N 0 0 140.117 0.320 50 0 in-vitro ACAARN Cc1nc2cncnc2[nH]1 1595897 342950479 /nfs/dbraw/zinc/95/04/79/342950479.db2.gz UZQYFLWZKIMYKS-UHFFFAOYSA-N 0 0 134.142 0.661 50 0 ACAARN CCC(=O)NC(C)C 1599026 342950715 /nfs/dbraw/zinc/95/07/15/342950715.db2.gz KYKDOARTYFGHPC-UHFFFAOYSA-N 0 0 115.176 0.921 50 0 ACAARN CCCCOCCOCCO 1600070 342950805 /nfs/dbraw/zinc/95/08/05/342950805.db2.gz OAYXUHPQHDHDDZ-UHFFFAOYSA-N 0 0 162.229 0.812 50 0 ACAARN CC(C)[C@@](C)([NH3+])C(=O)[O-] 1602524 342951135 /nfs/dbraw/zinc/95/11/35/342951135.db2.gz GPYTYOMSQHBYTK-ZCFIWIBFSA-N 0 0 131.175 0.444 50 0 in-vitro ACAARN CCC([NH3+])(CC)C(=O)[O-] 1602523 342951183 /nfs/dbraw/zinc/95/11/83/342951183.db2.gz KWOMLHIFHFWBSB-UHFFFAOYSA-N 0 0 131.175 0.589 50 0 biogenic,in-vitro ACAARN NC(=O)c1ccc(F)nc1 1600208 342951256 /nfs/dbraw/zinc/95/12/56/342951256.db2.gz PGBXHSHENWASTH-UHFFFAOYSA-N 0 0 140.117 0.320 50 0 in-vitro ACAARN Cc1nc2c(=O)[nH]nc-2[nH]c1C 1605062 342951533 /nfs/dbraw/zinc/95/15/33/342951533.db2.gz YYDKODLMBYYMRY-UHFFFAOYSA-N 0 0 164.168 0.675 50 0 in-vitro ACAARN C[C@H]1CCNC(=O)N1 1605222 342951576 /nfs/dbraw/zinc/95/15/76/342951576.db2.gz GOFSQILFNXDGTD-BYPYZUCNSA-N 0 0 114.148 0.078 50 0 in-vitro ACAARN COC(=O)[C@@H]1CC[C@H]1C(=O)OC 1606845 342951601 /nfs/dbraw/zinc/95/16/01/342951601.db2.gz WEPHXFVXUXMCLE-PHDIDXHHSA-N 0 0 172.180 0.359 50 0 ACAARN Cc1ccnnc1 1603717 342951622 /nfs/dbraw/zinc/95/16/22/342951622.db2.gz AIKUBOPKWKZULG-UHFFFAOYSA-N 0 0 94.117 0.785 50 0 in-vitro ACAARN C[C@H]1C[NH2+][C@@H](C(=O)[O-])C1 1605764 342951629 /nfs/dbraw/zinc/95/16/29/342951629.db2.gz KKJQZEWNZXRJFG-RFZPGFLSSA-N 0 0 129.159 0.069 50 0 endogenous,in-man ACAARN COC(=O)[C@H]1CC[C@@H]1C(=O)OC 1606846 342951635 /nfs/dbraw/zinc/95/16/35/342951635.db2.gz WEPHXFVXUXMCLE-WDSKDSINSA-N 0 0 172.180 0.359 50 0 ACAARN Cc1cc(N)on1 1604212 342951639 /nfs/dbraw/zinc/95/16/39/342951639.db2.gz FNXYWHTZDAVRTB-UHFFFAOYSA-N 0 0 98.105 0.565 50 0 in-vitro ACAARN CC1=CC2=NC(=O)CN2C=C1 1603486 342951662 /nfs/dbraw/zinc/95/16/62/342951662.db2.gz RNZWWPLVUJIAHA-UHFFFAOYSA-N 0 0 148.165 0.701 50 0 ACAARN CC1=CC(C)=NS(=O)(=O)N1 1604586 342951678 /nfs/dbraw/zinc/95/16/78/342951678.db2.gz GPTGKRKEDDOMNG-UHFFFAOYSA-N 0 0 160.198 0.199 50 0 in-vitro ACAARN CN(C)Cc1csc(N)n1 1605296 342951699 /nfs/dbraw/zinc/95/16/99/342951699.db2.gz HYQAPLLDHDEUSD-UHFFFAOYSA-N 0 0 157.242 0.787 50 0 ACAARN Cc1ccc(C(N)=O)cc1O 1608473 342951844 /nfs/dbraw/zinc/95/18/44/342951844.db2.gz VMZTVTOXQLYTSO-UHFFFAOYSA-N 0 0 151.165 0.800 50 0 in-vitro ACAARN COc1ccc(O)c(C(N)=O)c1 1611434 342951879 /nfs/dbraw/zinc/95/18/79/342951879.db2.gz VLSVEVCSHFHKEM-UHFFFAOYSA-N 0 0 167.164 0.500 50 0 in-vitro ACAARN CNC(=O)c1cccc(O)c1 1608123 342951911 /nfs/dbraw/zinc/95/19/11/342951911.db2.gz JJDMDNNJDGIVCG-UHFFFAOYSA-N 0 0 151.165 0.752 50 0 ACAARN NC(=S)c1cccc(C(N)=S)c1 1609929 342952000 /nfs/dbraw/zinc/95/20/00/342952000.db2.gz DJOXZAYSEDLTGM-UHFFFAOYSA-N 0 0 196.300 0.955 50 0 ACAARN CNC(=O)c1cccc(C(=O)NC)c1 1609954 342952007 /nfs/dbraw/zinc/95/20/07/342952007.db2.gz YGQILMMZHDXGHE-UHFFFAOYSA-N 0 0 192.218 0.406 50 0 ACAARN CCNc1nc(N)nc(Cl)c1N 1608685 342952107 /nfs/dbraw/zinc/95/21/07/342952107.db2.gz GJSBTOJJIMFVED-UHFFFAOYSA-N 0 0 187.634 0.726 50 0 ACAARN C[NH2+]CCCC(=O)[O-] 1615390 342952172 /nfs/dbraw/zinc/95/21/72/342952172.db2.gz AOKCDAVWJLOAHG-UHFFFAOYSA-N 0 0 117.148 0.071 50 0 in-vitro ACAARN O=Cc1ccc(C=O)o1 1613506 342952178 /nfs/dbraw/zinc/95/21/78/342952178.db2.gz PXJJKVNIMAZHCB-UHFFFAOYSA-N 0 0 124.095 0.905 50 0 in-vitro ACAARN NC(=O)c1cc(Cl)nnc1Cl 1615683 342952298 /nfs/dbraw/zinc/95/22/98/342952298.db2.gz NXVUUPORAZUSGG-UHFFFAOYSA-N 0 0 192.005 0.882 50 0 in-vitro ACAARN C=CC(=O)N(C)OC 1623566 342952650 /nfs/dbraw/zinc/95/26/50/342952650.db2.gz IAAVEAHABZTBNK-UHFFFAOYSA-N 0 0 115.132 0.192 50 0 in-vitro ACAARN CC1=N[C@](C)(CO)CO1 1620681 342952671 /nfs/dbraw/zinc/95/26/71/342952671.db2.gz YWLSGHOSSUXBJK-ZCFIWIBFSA-N 0 0 129.159 0.186 50 0 ACAARN CC1(C)NC(=O)C(C)(C)O1 1622104 342952714 /nfs/dbraw/zinc/95/27/14/342952714.db2.gz UTADHIFAFYGZKD-UHFFFAOYSA-N 0 0 143.186 0.648 50 0 ACAARN CNC(=O)c1cc(OC)ccc1O 1621037 342952773 /nfs/dbraw/zinc/95/27/73/342952773.db2.gz AUPRUQZDGHODJI-UHFFFAOYSA-N 0 0 181.191 0.760 50 0 ACAARN CC1(C)C(=O)NC(=O)C1(C)C 1621026 342952799 /nfs/dbraw/zinc/95/27/99/342952799.db2.gz XGJPUQFWFRCCFO-UHFFFAOYSA-N 0 0 155.197 0.695 50 0 ACAARN Cc1cccnn1 1627093 342952943 /nfs/dbraw/zinc/95/29/43/342952943.db2.gz MXDRPNGTQDRKQM-UHFFFAOYSA-N 0 0 94.117 0.785 50 0 in-vitro ACAARN CC1(CO)COC(C)(C)OC1 1632232 342952954 /nfs/dbraw/zinc/95/29/54/342952954.db2.gz MBENEXSAQJBPKP-UHFFFAOYSA-N 0 0 160.213 0.768 50 0 in-vitro ACAARN CCCCOC[C@H](O)CO 1627230 342953020 /nfs/dbraw/zinc/95/30/20/342953020.db2.gz JCYHHICXJAGYEL-SSDOTTSWSA-N 0 0 148.202 0.156 50 0 ACAARN Cc1nc(N)c2[nH]cnc2n1 1628368 342953087 /nfs/dbraw/zinc/95/30/87/342953087.db2.gz SMADWRYCYBUIKH-UHFFFAOYSA-N 0 0 149.157 0.244 50 0 ACAARN Cc1ccc2[nH]c(=O)oc(=O)c2c1 1635483 342953332 /nfs/dbraw/zinc/95/33/32/342953332.db2.gz IIXZSGIPOINDJO-UHFFFAOYSA-N 0 0 177.159 0.790 50 0 in-vitro ACAARN COc1ccc2[nH]c(=O)oc(=O)c2c1 1635484 342953422 /nfs/dbraw/zinc/95/34/22/342953422.db2.gz JFAFNQOODJCVGT-UHFFFAOYSA-N 0 0 193.158 0.490 50 0 ACAARN CCCCS(N)(=O)=O 1634127 342953468 /nfs/dbraw/zinc/95/34/68/342953468.db2.gz OVIZSQRQYWEGON-UHFFFAOYSA-N 0 0 137.204 0.075 50 0 ACAARN CCCCNC(N)=O 1641022 342953701 /nfs/dbraw/zinc/95/37/01/342953701.db2.gz CNWSQCLBDWYLAN-UHFFFAOYSA-N 0 0 116.164 0.455 50 0 ACAARN OCCCSCCO 1641148 342953787 /nfs/dbraw/zinc/95/37/87/342953787.db2.gz YJGRQEWXDDCCCV-UHFFFAOYSA-N 0 0 136.216 0.094 50 0 in-vitro ACAARN CCCCNC(C)=O 1641287 342953825 /nfs/dbraw/zinc/95/38/25/342953825.db2.gz GYLDXXLJMRTVSS-UHFFFAOYSA-N 0 0 115.176 0.923 50 0 endogenous,in-man ACAARN CCCNC(C)=O 1640806 342953878 /nfs/dbraw/zinc/95/38/78/342953878.db2.gz IHPHPGLJYCDONF-UHFFFAOYSA-N 0 0 101.149 0.533 50 0 in-vitro ACAARN CCCC(=O)N1CC1 1639587 342953899 /nfs/dbraw/zinc/95/38/99/342953899.db2.gz UFWIDNCIQKQRIJ-UHFFFAOYSA-N 0 0 113.160 0.629 50 0 ACAARN Cc1cnc(N)nc1C 1641283 342953904 /nfs/dbraw/zinc/95/39/04/342953904.db2.gz IELZPOFKHRZRGS-UHFFFAOYSA-N 0 0 123.159 0.676 50 0 in-vitro ACAARN CC(=O)OCCOC(C)=O 1648272 342954072 /nfs/dbraw/zinc/95/40/72/342954072.db2.gz JTXMVXSTHSMVQF-UHFFFAOYSA-N 0 0 146.142 0.113 50 0 investigational ACAARN Cc1ncc(N)cn1 1644845 342954115 /nfs/dbraw/zinc/95/41/15/342954115.db2.gz VGPRNGGSKJHOFE-UHFFFAOYSA-N 0 0 109.132 0.367 50 0 in-vitro ACAARN CCC(=O)N1CCOCC1 1653237 342954312 /nfs/dbraw/zinc/95/43/12/342954312.db2.gz DLEWDCPFCNLJEY-UHFFFAOYSA-N 0 0 143.186 0.255 50 0 ACAARN Cc1cccc(C[C@@H]([NH3+])C(=O)[O-])c1 1653229 342954349 /nfs/dbraw/zinc/95/43/49/342954349.db2.gz JZRBSTONIYRNRI-SECBINFHSA-N 0 0 179.219 0.949 50 0 in-vitro ACAARN CCc1n[nH]c(=S)n1N 1655511 342954506 /nfs/dbraw/zinc/95/45/06/342954506.db2.gz NHJQUZUFQOQBNE-UHFFFAOYSA-N 0 0 144.203 0.217 50 0 in-vitro ACAARN Cc1cccc(C[C@H]([NH3+])C(=O)[O-])c1 1652106 342954513 /nfs/dbraw/zinc/95/45/13/342954513.db2.gz JZRBSTONIYRNRI-VIFPVBQESA-N 0 0 179.219 0.949 50 0 in-vivo ACAARN Cc1ccncc1CO 1656171 342954831 /nfs/dbraw/zinc/95/48/31/342954831.db2.gz YZWSTKQAGIQVJK-UHFFFAOYSA-N 0 0 123.155 0.882 50 0 in-vitro ACAARN C[C@H]1CCC[C@]1([NH3+])C(=O)[O-] 1665145 342955151 /nfs/dbraw/zinc/95/51/51/342955151.db2.gz HGFKBSQTLAGTNI-CAHLUQPWSA-N 0 0 143.186 0.589 50 0 ACAARN C=C(Cl)C(=O)OC 1664994 342955154 /nfs/dbraw/zinc/95/51/54/342955154.db2.gz AWJZTPWDQYFQPQ-UHFFFAOYSA-N 0 0 120.535 0.912 50 0 biogenic,in-vitro ACAARN CC(C)(O)C1(C)OCCO1 1663854 342955160 /nfs/dbraw/zinc/95/51/60/342955160.db2.gz RHJVOXVZDICNKG-UHFFFAOYSA-N 0 0 146.186 0.520 50 0 ACAARN CCCC(=O)N1CCOCC1 1666723 342955604 /nfs/dbraw/zinc/95/56/04/342955604.db2.gz BTYJJZJDSMHJGD-UHFFFAOYSA-N 0 0 157.213 0.645 50 0 ACAARN COc1ccccc1C[C@@H]([NH3+])C(=O)[O-] 1667740 342955657 /nfs/dbraw/zinc/95/56/57/342955657.db2.gz SEUPQWHWULSGJC-MRVPVSSYSA-N 0 0 195.218 0.650 50 0 in-vitro ACAARN O=C1NC(=O)[C@H](c2ccc(F)cc2)N1 1667939 342955921 /nfs/dbraw/zinc/95/59/21/342955921.db2.gz JVJWBNDTVJFUDT-ZETCQYMHSA-N 0 0 194.165 0.706 50 0 in-vitro ACAARN CN(C)C(=O)c1cccc(N)c1 1669210 342955926 /nfs/dbraw/zinc/95/59/26/342955926.db2.gz LZPLRAXAVPPVSX-UHFFFAOYSA-N 0 0 164.208 0.971 50 0 in-vitro ACAARN C[C@H]1CCCC[C@@]1([NH3+])C(=O)[O-] 1671081 342956358 /nfs/dbraw/zinc/95/63/58/342956358.db2.gz CGJBDGZSTFAYRN-XPUUQOCRSA-N 0 0 157.213 0.979 50 0 biogenic,in-vitro ACAARN CN1C(=O)c2ccccc2S1(=O)=O 1671133 342956373 /nfs/dbraw/zinc/95/63/73/342956373.db2.gz DDIIAJRLFATEEE-UHFFFAOYSA-N 0 0 197.215 0.461 50 0 ACAARN C[C@]([NH3+])(C(=O)[O-])C1CC1 1671079 342956443 /nfs/dbraw/zinc/95/64/43/342956443.db2.gz VRFYYCFVOBCXDL-ZCFIWIBFSA-N 0 0 129.159 0.198 50 0 biogenic,in-vitro ACAARN CC1CC(=O)NC(=O)C1 1671602 342956519 /nfs/dbraw/zinc/95/65/19/342956519.db2.gz OTQNZVVDFWNHDO-UHFFFAOYSA-N 0 0 127.143 0.059 50 0 in-vitro ACAARN CCCCN1C(=O)C=CC1=O 1677322 342957141 /nfs/dbraw/zinc/95/71/41/342957141.db2.gz JNPCNDJVEUEFBO-UHFFFAOYSA-N 0 0 153.181 0.712 50 0 ACAARN CC(C)NO 1677558 342957224 /nfs/dbraw/zinc/95/72/24/342957224.db2.gz ODHYIQOBTIWVRZ-UHFFFAOYSA-N 0 0 75.111 0.374 50 0 in-vitro ACAARN C[NH+](C)CCC(=O)[O-] 1677413 342957248 /nfs/dbraw/zinc/95/72/48/342957248.db2.gz JMOXSQYGVIXBBZ-UHFFFAOYSA-N 0 0 117.148 0.023 50 0 in-vitro ACAARN CC1=NCCO1 1675902 342957322 /nfs/dbraw/zinc/95/73/22/342957322.db2.gz GUXJXWKCUUWCLX-UHFFFAOYSA-N 0 0 85.106 0.435 50 0 in-vitro ACAARN Cc1nc(N)c2cnn(C)c2n1 1680620 342957634 /nfs/dbraw/zinc/95/76/34/342957634.db2.gz UPZKDMZTYWNVST-UHFFFAOYSA-N 0 0 163.184 0.254 50 0 ACAARN Cc1c[n+]([O-])c2ccccc2[n+]1[O-] 1679307 342957686 /nfs/dbraw/zinc/95/76/86/342957686.db2.gz PZUHHXFIMAEXGO-UHFFFAOYSA-N 0 0 176.175 0.415 50 0 in-vitro ACAARN CN1C(=O)NC(=O)[C@@H]1c1ccccc1 1683799 342957897 /nfs/dbraw/zinc/95/78/97/342957897.db2.gz BQOZLHCBLCBXOD-QMMMGPOBSA-N 0 0 190.202 0.909 50 0 ACAARN Cc1ccc2nnnn2c1 1683867 342957922 /nfs/dbraw/zinc/95/79/22/342957922.db2.gz KYOYCWNJWLSKLY-UHFFFAOYSA-N 0 0 134.142 0.433 50 0 ACAARN Cc1ccno1 1683906 342958050 /nfs/dbraw/zinc/95/80/50/342958050.db2.gz AGQOIYCTCOEHGR-UHFFFAOYSA-N 0 0 83.090 0.983 50 0 in-vitro ACAARN Cc1ccon1 1683907 342958082 /nfs/dbraw/zinc/95/80/82/342958082.db2.gz CUMCMYMKECWGHO-UHFFFAOYSA-N 0 0 83.090 0.983 50 0 in-vitro ACAARN Cc1cccc2nnnn12 1684500 342958241 /nfs/dbraw/zinc/95/82/41/342958241.db2.gz JMDYHEARXLHEBX-UHFFFAOYSA-N 0 0 134.142 0.433 50 0 ACAARN CCC(=O)NC 1684990 342958376 /nfs/dbraw/zinc/95/83/76/342958376.db2.gz QJQAMHYHNCADNR-UHFFFAOYSA-N 0 0 87.122 0.142 50 0 ACAARN Cc1c(N)cc(N)cc1N 1686879 342958401 /nfs/dbraw/zinc/95/84/01/342958401.db2.gz YYDRNPOEMZZTPM-UHFFFAOYSA-N 0 0 137.186 0.742 50 0 in-vitro ACAARN CC1(C)CC(=O)NC(=O)C1 1688944 342958616 /nfs/dbraw/zinc/95/86/16/342958616.db2.gz YUJCWMGBRDBPDL-UHFFFAOYSA-N 0 0 141.170 0.449 50 0 in-vitro ACAARN CC(C)NC(=O)C(=O)NC(C)C 1688927 342958623 /nfs/dbraw/zinc/95/86/23/342958623.db2.gz RZTXNSJRJVCZEM-UHFFFAOYSA-N 0 0 172.228 0.036 50 0 ACAARN Cc1ccc(N)c(S(N)(=O)=O)c1 1688182 342958647 /nfs/dbraw/zinc/95/86/47/342958647.db2.gz GKTVIFGJASUBGA-UHFFFAOYSA-N 0 0 186.236 0.225 50 0 ACAARN CCC[NH2+]CC(=O)[O-] 1687615 342958786 /nfs/dbraw/zinc/95/87/86/342958786.db2.gz BHUGZIJOVAVBOQ-UHFFFAOYSA-N 0 0 117.148 0.071 50 0 in-vitro ACAARN CC(C)[NH2+]CC(=O)[O-] 1687617 342958791 /nfs/dbraw/zinc/95/87/91/342958791.db2.gz HEPOIJKOXBKKNJ-UHFFFAOYSA-N 0 0 117.148 0.069 50 0 in-vitro ACAARN CCCCNC=O 1687324 342958877 /nfs/dbraw/zinc/95/88/77/342958877.db2.gz QQGNLKJAIVSNCO-UHFFFAOYSA-N 0 0 101.149 0.533 50 0 in-vitro ACAARN CCCCOCCO 1690437 342959000 /nfs/dbraw/zinc/95/90/00/342959000.db2.gz POAOYUHQDCAZBD-UHFFFAOYSA-N 0 0 118.176 0.795 50 0 endogenous,in-man ACAARN Cc1cc(N)cc(C)[n+]1[O-] 1691449 342959016 /nfs/dbraw/zinc/95/90/16/342959016.db2.gz XUQWRJMJUREQLU-UHFFFAOYSA-N 0 0 138.170 0.519 50 0 ACAARN CC(C)OC(N)=O 1690286 342959097 /nfs/dbraw/zinc/95/90/97/342959097.db2.gz OVPLZYJGTGDFNB-UHFFFAOYSA-N 0 0 103.121 0.490 50 0 ACAARN CN1CCC(=O)CC1 1693920 342959463 /nfs/dbraw/zinc/95/94/63/342959463.db2.gz HUUPVABNAQUEJW-UHFFFAOYSA-N 0 0 113.160 0.281 50 0 in-vitro ACAARN C[C@]1(C2CCCC2)NC(=O)NC1=O 1695226 342959639 /nfs/dbraw/zinc/95/96/39/342959639.db2.gz YACTYIAGTKDMPW-SECBINFHSA-N 0 0 182.223 0.775 50 0 in-vitro ACAARN C[C@H](O)C(=O)N1CCCCC1 1694435 342959646 /nfs/dbraw/zinc/95/96/46/342959646.db2.gz FQHZYZUCTQHOSA-ZETCQYMHSA-N 0 0 157.213 0.380 50 0 ACAARN CC1(C)OC(=O)CC(=O)O1 1697324 342959992 /nfs/dbraw/zinc/95/99/92/342959992.db2.gz GXHFUVWIGNLZSC-UHFFFAOYSA-N 0 0 144.126 0.213 50 0 in-vitro ACAARN CCCNC(N)=O 1699063 342960049 /nfs/dbraw/zinc/96/00/49/342960049.db2.gz ZQZJKHIIQFPZCS-UHFFFAOYSA-N 0 0 102.137 0.065 50 0 ACAARN C[NH+](C)CCC(=O)CCC(=O)[O-] 1697205 342960080 /nfs/dbraw/zinc/96/00/80/342960080.db2.gz VLVLXIOXEMIZTI-UHFFFAOYSA-N 0 0 173.212 0.372 50 0 ACAARN Cc1ccc2n[nH]c(=O)n2c1 1699024 342960090 /nfs/dbraw/zinc/96/00/90/342960090.db2.gz HWTBGHJRXGNCEF-UHFFFAOYSA-N 0 0 149.153 0.331 50 0 in-vitro ACAARN CN(C)c1cc(Cl)nc(N)n1 1698532 342960116 /nfs/dbraw/zinc/96/01/16/342960116.db2.gz FSSOQNSFFZSKAX-UHFFFAOYSA-N 0 0 172.619 0.778 50 0 in-vitro ACAARN Cc1cc(=O)[nH]c2[nH]c(=O)ccc12 1700634 342960236 /nfs/dbraw/zinc/96/02/36/342960236.db2.gz DYXXFJOZBXIFML-UHFFFAOYSA-N 0 0 176.175 0.525 50 0 ACAARN Cc1nc(C(=O)[O-])c[nH]1 1701248 342960335 /nfs/dbraw/zinc/96/03/35/342960335.db2.gz DTUIYOVMTFYCBZ-UHFFFAOYSA-N 0 0 126.115 0.416 50 0 in-vitro ACAARN Cc1ncc(N)nc1C 1700080 342960410 /nfs/dbraw/zinc/96/04/10/342960410.db2.gz JTPCVJQUFYRJES-UHFFFAOYSA-N 0 0 123.159 0.676 50 0 in-vitro ACAARN CC(C)NC=O 1700387 342960413 /nfs/dbraw/zinc/96/04/13/342960413.db2.gz KVTGAKFJRLBHLU-UHFFFAOYSA-N 0 0 87.122 0.141 50 0 in-vitro ACAARN C[C@]([NH3+])(C(=O)[O-])C1CCCC1 1708346 342960824 /nfs/dbraw/zinc/96/08/24/342960824.db2.gz VGCQXKMLMVNSPM-MRVPVSSYSA-N 0 0 157.213 0.979 50 0 ACAARN CC(C)[C@@H](C)[C@H]([NH3+])C(=O)[O-] 1707291 342960976 /nfs/dbraw/zinc/96/09/76/342960976.db2.gz VFEDCKXLINRKLV-RITPCOANSA-N 0 0 145.202 0.690 50 0 in-vitro ACAARN CC(C)N1CCC(=O)NC1=O 1708259 342960980 /nfs/dbraw/zinc/96/09/80/342960980.db2.gz UUTAKONPWRIWRH-UHFFFAOYSA-N 0 0 156.185 0.337 50 0 in-vitro ACAARN CC1(C)CC(=O)NC1=O 1706867 342960996 /nfs/dbraw/zinc/96/09/96/342960996.db2.gz JVQHRYVXOWBSNS-UHFFFAOYSA-N 0 0 127.143 0.059 50 0 in-vitro ACAARN C[C@H](O)C1CC1 1708355 342961016 /nfs/dbraw/zinc/96/10/16/342961016.db2.gz DKKVKJZXOBFLRY-BYPYZUCNSA-N 0 0 86.134 0.777 50 0 in-vitro ACAARN CC(C)[C@H](C)[C@@H]([NH3+])C(=O)[O-] 1707294 342961052 /nfs/dbraw/zinc/96/10/52/342961052.db2.gz VFEDCKXLINRKLV-NTSWFWBYSA-N 0 0 145.202 0.690 50 0 in-vitro ACAARN CC(C)[C@@H](C)[C@@H]([NH3+])C(=O)[O-] 1707293 342961059 /nfs/dbraw/zinc/96/10/59/342961059.db2.gz VFEDCKXLINRKLV-PHDIDXHHSA-N 0 0 145.202 0.690 50 0 in-vitro ACAARN CC1(C)NC(=O)[C@@H]2C[C@@]21C 1711568 342961218 /nfs/dbraw/zinc/96/12/18/342961218.db2.gz WYNYHWDCLXGEKC-XNCJUZBTSA-N 0 0 139.198 0.921 50 0 ACAARN CC1(C)NC(=O)[C@H]2C[C@]21C 1711567 342961368 /nfs/dbraw/zinc/96/13/68/342961368.db2.gz WYNYHWDCLXGEKC-SVGQVSJJSA-N 0 0 139.198 0.921 50 0 ACAARN Cc1nc(Cl)nc(N)c1N 1711126 342961374 /nfs/dbraw/zinc/96/13/74/342961374.db2.gz KSGKEVCHVYUUDN-UHFFFAOYSA-N 0 0 158.592 0.603 50 0 in-vitro ACAARN CC[C@H]([NH3+])CCC(=O)[O-] 1712883 342961401 /nfs/dbraw/zinc/96/14/01/342961401.db2.gz ROFNJLCLYMMXCT-YFKPBYRVSA-N 0 0 131.175 0.589 50 0 in-vivo ACAARN CC1(C)CCS1(=O)=O 1711574 342961442 /nfs/dbraw/zinc/96/14/42/342961442.db2.gz OKSSCBJEVRRKCH-UHFFFAOYSA-N 0 0 134.200 0.584 50 0 ACAARN CCCCn1nnnc1N 1712713 342961444 /nfs/dbraw/zinc/96/14/44/342961444.db2.gz DAFSTKDZKAGKGV-UHFFFAOYSA-N 0 0 141.178 0.055 50 0 in-vitro ACAARN Cc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O 1713866 342961446 /nfs/dbraw/zinc/96/14/46/342961446.db2.gz MQHLULPKDLJASZ-QMMMGPOBSA-N 0 0 195.218 0.655 50 0 in-vitro ACAARN CNC(=O)Oc1cccc(N)c1 1716721 342961708 /nfs/dbraw/zinc/96/17/08/342961708.db2.gz HYJYKSOOVKZGKW-UHFFFAOYSA-N 0 0 166.180 0.987 50 0 in-vitro ACAARN C[C@H](O)C(=O)NCc1ccccc1 1718610 342961864 /nfs/dbraw/zinc/96/18/64/342961864.db2.gz SYZQHWOGYNEXNG-QMMMGPOBSA-N 0 0 179.219 0.684 50 0 ACAARN CC1(C)C[C@](C)(O)NC1=O 1721081 342961965 /nfs/dbraw/zinc/96/19/65/342961965.db2.gz UINUXFJCLDZRHO-ZETCQYMHSA-N 0 0 143.186 0.241 50 0 ACAARN CC1(C)C[C@@H](O)[C@H](O)C1 1717824 342962062 /nfs/dbraw/zinc/96/20/62/342962062.db2.gz KGUCQDAECKHULR-PHDIDXHHSA-N 0 0 130.187 0.528 50 0 ACAARN C[C@@]1(O)CS[C@](C)(O)CS1 1720584 342962140 /nfs/dbraw/zinc/96/21/40/342962140.db2.gz NHKIYYMFGJBOTK-WDSKDSINSA-N 0 0 180.294 0.883 50 0 endogenous,in-man ACAARN C[C@H]1C[C@@H]1C(N)=O 1730121 342962664 /nfs/dbraw/zinc/96/26/64/342962664.db2.gz FGJUPRFXIMWVNF-IMJSIDKUSA-N 0 0 99.133 0.128 50 0 ACAARN Cc1ncc2c(c1N)C(=O)NC2 1729540 342962728 /nfs/dbraw/zinc/96/27/28/342962728.db2.gz ZRTWKTFEWYRXAB-UHFFFAOYSA-N 0 0 163.180 0.216 50 0 ACAARN CC[C@@H]1CCC[C@H](C(=O)[O-])[NH2+]1 1728293 342962790 /nfs/dbraw/zinc/96/27/90/342962790.db2.gz IWJYOFZIEHAKSL-RNFRBKRXSA-N 0 0 157.213 0.992 50 0 ACAARN Cc1nn(C)c2c1NC(=O)CS2 1728076 342962826 /nfs/dbraw/zinc/96/28/26/342962826.db2.gz TVNQKWOUDNXVBS-UHFFFAOYSA-N 0 0 183.236 0.773 50 0 in-vitro ACAARN CC[C@H]1CCC[C@H](C(=O)[O-])[NH2+]1 1728292 342962844 /nfs/dbraw/zinc/96/28/44/342962844.db2.gz IWJYOFZIEHAKSL-NKWVEPMBSA-N 0 0 157.213 0.992 50 0 ACAARN CC1(C)C=CS1(=O)=O 1725419 342962859 /nfs/dbraw/zinc/96/28/59/342962859.db2.gz QHVXKDLRVSYBIX-UHFFFAOYSA-N 0 0 132.184 0.707 50 0 ACAARN C[NH+](C)CC(C)(C)C(=O)[O-] 1726979 342962875 /nfs/dbraw/zinc/96/28/75/342962875.db2.gz SWFRUSQUOVBPRQ-UHFFFAOYSA-N 0 0 145.202 0.659 50 0 ACAARN C[C@H]1CC[C@H](C(=O)[O-])[NH2+]1 1733834 342963075 /nfs/dbraw/zinc/96/30/75/342963075.db2.gz YNSYWEFVEIFJPZ-CRCLSJGQSA-N 0 0 129.159 0.212 50 0 ACAARN Cc1nccnc1N 1731583 342963113 /nfs/dbraw/zinc/96/31/13/342963113.db2.gz VQPHZDDLWFHRHR-UHFFFAOYSA-N 0 0 109.132 0.367 50 0 ACAARN CC(C)c1c[nH]c(=O)[nH]c1=O 1734381 342963140 /nfs/dbraw/zinc/96/31/40/342963140.db2.gz NWNKIJNFNJCAHN-UHFFFAOYSA-N 0 0 154.169 0.187 50 0 ACAARN CCc1cc(N)nc(C)n1 1736158 342963499 /nfs/dbraw/zinc/96/34/99/342963499.db2.gz ZFZGZMGKKUHSTG-UHFFFAOYSA-N 0 0 137.186 0.930 50 0 in-vitro ACAARN CC1(C)[C@@H]([NH3+])C[C@@H]1CC(=O)[O-] 1747452 342963569 /nfs/dbraw/zinc/96/35/69/342963569.db2.gz RMKJBBVOFCLYBL-RITPCOANSA-N 0 0 157.213 0.835 50 0 ACAARN CC(C)OCCCO 1755959 342963699 /nfs/dbraw/zinc/96/36/99/342963699.db2.gz GBSGXZBOFKJGMG-UHFFFAOYSA-N 0 0 118.176 0.794 50 0 in-vitro ACAARN CNC(=O)COc1ccccc1 1750047 342963777 /nfs/dbraw/zinc/96/37/77/342963777.db2.gz HBEOLDIEIBRCNI-UHFFFAOYSA-N 0 0 165.192 0.811 50 0 ACAARN C[C@@]1(O)CCC[C@H]1O 1758765 342964120 /nfs/dbraw/zinc/96/41/20/342964120.db2.gz CVZBNRSGTBIHPO-PHDIDXHHSA-N 0 0 116.160 0.282 50 0 ACAARN C[C@@]12CCC(=O)[C@@H]1O2 1762798 342964166 /nfs/dbraw/zinc/96/41/66/342964166.db2.gz NDTORNYEOXLIFZ-NTSWFWBYSA-N 0 0 112.128 0.507 50 0 ACAARN C[NH+]1CCC(CC(=O)[O-])CC1 1763414 342964234 /nfs/dbraw/zinc/96/42/34/342964234.db2.gz KPQGGKCBIODRRY-UHFFFAOYSA-N 0 0 157.213 0.803 50 0 in-vitro ACAARN Cc1cccc(C)[n+]1[O-] 1769026 342964488 /nfs/dbraw/zinc/96/44/88/342964488.db2.gz LIDGFHXPUOJZMK-UHFFFAOYSA-N 0 0 123.155 0.937 50 0 ACAARN CC(C)[NH2+]CCCC(=O)[O-] 1766396 342964526 /nfs/dbraw/zinc/96/45/26/342964526.db2.gz SMCBROTVHCSQQT-UHFFFAOYSA-N 0 0 145.202 0.849 50 0 in-vitro ACAARN Cc1nc2ncnc(N)c2[nH]1 1845421 342964804 /nfs/dbraw/zinc/96/48/04/342964804.db2.gz ORUIZIXJCCIGAI-UHFFFAOYSA-N 0 0 149.157 0.244 50 0 ACAARN CCc1nc(N)nc(OC)n1 1845790 342964873 /nfs/dbraw/zinc/96/48/73/342964873.db2.gz NZQFOCIYDGJNSF-UHFFFAOYSA-N 0 0 154.173 0.025 50 0 ACAARN CCC1=C(O)CCC1=O 1845656 342964876 /nfs/dbraw/zinc/96/48/76/342964876.db2.gz YDFBIBUYOUFJMR-UHFFFAOYSA-N 0 0 126.155 0.945 50 0 in-vitro ACAARN Cc1cocn1 1845812 342964933 /nfs/dbraw/zinc/96/49/33/342964933.db2.gz PUMREIFKTMLCAF-UHFFFAOYSA-N 0 0 83.090 0.983 50 0 ACAARN CC[C@H](C)O 1850884 342965082 /nfs/dbraw/zinc/96/50/82/342965082.db2.gz BTANRVKWQNVYAZ-BYPYZUCNSA-N 0 0 74.123 0.777 50 0 endogenous,in-man ACAARN Cc1cc(C)nc(NCCCO)n1 1917465 342965494 /nfs/dbraw/zinc/96/54/94/342965494.db2.gz GMIIYAYIGJUBRE-UHFFFAOYSA-N 0 0 181.239 0.888 50 0 ACAARN CCCCOC=O 1867147 342965604 /nfs/dbraw/zinc/96/56/04/342965604.db2.gz NMJJFJNHVMGPGM-UHFFFAOYSA-N 0 0 102.133 0.960 50 0 endogenous,in-man ACAARN Cc1cc(C)nc(NCCO)n1 1917464 342965610 /nfs/dbraw/zinc/96/56/10/342965610.db2.gz ILBZSWSRACAXTH-UHFFFAOYSA-N 0 0 167.212 0.498 50 0 ACAARN Cc1ccc(S(N)(=O)=O)cc1C 1865425 342965669 /nfs/dbraw/zinc/96/56/69/342965669.db2.gz HSPZFYZBTVVAOC-UHFFFAOYSA-N 0 0 185.248 0.951 50 0 in-vitro ACAARN CC1(C)SC(=S)N(N)[C@H]1NO 2025562 342967128 /nfs/dbraw/zinc/96/71/28/342967128.db2.gz OSWVJAFJRNETBW-GSVOUGTGSA-N 0 0 193.297 0.277 50 0 ACAARN Cc1ccncn1 2026722 342967124 /nfs/dbraw/zinc/96/71/24/342967124.db2.gz LVILGAOSPDLNRM-UHFFFAOYSA-N 0 0 94.117 0.785 50 0 in-vitro ACAARN CC(C)OC=O 2031649 342967445 /nfs/dbraw/zinc/96/74/45/342967445.db2.gz RMOUBSOVHSONPZ-UHFFFAOYSA-N 0 0 88.106 0.568 50 0 endogenous,in-man ACAARN CC[C@H](C)[NH2+]CC(=O)[O-] 2032938 342967470 /nfs/dbraw/zinc/96/74/70/342967470.db2.gz IVCQRTJVLJXKKJ-YFKPBYRVSA-N 0 0 131.175 0.459 50 0 in-vitro ACAARN 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0.920 50 0 ACAARN CCCC[C@@H]([NH3+])C(=O)[O-] 2034415 342967919 /nfs/dbraw/zinc/96/79/19/342967919.db2.gz LRQKBLKVPFOOQJ-RXMQYKEDSA-N 0 0 131.175 0.589 50 0 in-vivo ACAARN CCc1nc(N)nc(=S)[nH]1 2034670 342967937 /nfs/dbraw/zinc/96/79/37/342967937.db2.gz LDRYAKALGSPNLY-UHFFFAOYSA-N 0 0 156.214 0.679 50 0 in-vitro ACAARN CNC(C)=S 2037305 342968301 /nfs/dbraw/zinc/96/83/01/342968301.db2.gz BNLLHLUAOXAUNQ-UHFFFAOYSA-N 0 0 89.163 0.553 50 0 ACAARN CCc1nc(N)nc(CC)n1 2037151 342968389 /nfs/dbraw/zinc/96/83/89/342968389.db2.gz XABRIRPSIQOOTI-UHFFFAOYSA-N 0 0 152.201 0.579 50 0 ACAARN CCCCOC(=O)[C@H](C)O 2040992 342968644 /nfs/dbraw/zinc/96/86/44/342968644.db2.gz MRABAEUHTLLEML-LURJTMIESA-N 0 0 146.186 0.711 50 0 endogenous,in-man ACAARN CN1C(=O)NC(=O)[C@H]1c1ccccc1 2043045 342968996 /nfs/dbraw/zinc/96/89/96/342968996.db2.gz BQOZLHCBLCBXOD-MRVPVSSYSA-N 0 0 190.202 0.909 50 0 ACAARN CC1=N[C@@](C)(CO)CO1 2041681 342969120 /nfs/dbraw/zinc/96/91/20/342969120.db2.gz YWLSGHOSSUXBJK-LURJTMIESA-N 0 0 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Cc1cccc(C(=O)NCCO)c1 3329529 342982306 /nfs/dbraw/zinc/98/23/06/342982306.db2.gz DSXVTSRXHLBTKX-UHFFFAOYSA-N 0 0 179.219 0.717 50 0 ACAARN CCCn1c(=O)cc(O)[nH]c1=S 3308246 342982342 /nfs/dbraw/zinc/98/23/42/342982342.db2.gz SBDVLHCTDDAYJA-UHFFFAOYSA-N 0 0 186.236 0.030 50 0 ACAARN CNC(=S)NC(=O)c1ccco1 3299186 342982352 /nfs/dbraw/zinc/98/23/52/342982352.db2.gz FSHKFBWOJGOGHB-UHFFFAOYSA-N 0 0 184.220 0.514 50 0 ACAARN C[C@H]([NH3+])CCC(=O)[O-] 3581353 342982375 /nfs/dbraw/zinc/98/23/75/342982375.db2.gz ABSTXSZPGHDTAF-BYPYZUCNSA-N 0 0 117.148 0.198 50 0 in-vivo ACAARN CC[C@H](C)[C@H]([NH3+])C(=O)[O-] 3581355 342982433 /nfs/dbraw/zinc/98/24/33/342982433.db2.gz AGPKZVBTJJNPAG-WHFBIAKZSA-N 0 0 131.175 0.444 50 0 endogenous,fda ACAARN CNC(=O)COC(=O)c1cccs1 3319620 342982436 /nfs/dbraw/zinc/98/24/36/342982436.db2.gz YUYWGDGWQHKQQY-UHFFFAOYSA-N 0 0 199.231 0.651 50 0 ACAARN CCc1cc[nH]n1 3593983 342982440 /nfs/dbraw/zinc/98/24/40/342982440.db2.gz CBNLNXLAIMQSTR-UHFFFAOYSA-N 0 0 96.133 0.972 50 0 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168.200 0.484 50 0 ACAARN C[C@H]1CC[C@]([NH3+])(C(=O)[O-])C1 3650794 342983458 /nfs/dbraw/zinc/98/34/58/342983458.db2.gz APKKGYQCZMFHHP-CAHLUQPWSA-N 0 0 143.186 0.589 50 0 ACAARN CCn1c(N)c2ccccc2nc1=O 3851038 342984967 /nfs/dbraw/zinc/98/49/67/342984967.db2.gz RZSVKQJFNRSOPD-UHFFFAOYSA-N 0 0 189.218 0.829 50 0 ACAARN Cc1cc(CO)n[nH]1 3851840 342985161 /nfs/dbraw/zinc/98/51/61/342985161.db2.gz SYDSMFCVIJNHEN-UHFFFAOYSA-N 0 0 112.132 0.210 50 0 in-vitro ACAARN CC1C(=O)OC(C)(C)OC1=O 3861493 342985305 /nfs/dbraw/zinc/98/53/05/342985305.db2.gz KJMCAXYHYPDRAV-UHFFFAOYSA-N 0 0 158.153 0.459 50 0 ACAARN C[C@H]1CCC(=O)O1 3860819 342985346 /nfs/dbraw/zinc/98/53/46/342985346.db2.gz GAEKPEKOJKCEMS-BYPYZUCNSA-N 0 0 100.117 0.712 50 0 endogenous,in-man ACAARN Cc1cc(C)c2c(=O)[nH]n(C)c2n1 3852474 342985362 /nfs/dbraw/zinc/98/53/62/342985362.db2.gz XQCLUVVQJMLNAW-UHFFFAOYSA-N 0 0 177.207 0.878 50 0 in-vitro ACAARN C[C@H]1C[C@@H](C)S(=O)(=O)C1 3860427 342985417 /nfs/dbraw/zinc/98/54/17/342985417.db2.gz WKFQMDFSDQFAIC-NTSWFWBYSA-N 0 0 148.227 0.830 50 0 ACAARN Cc1c[nH][nH]c1=O 3861216 342985418 /nfs/dbraw/zinc/98/54/18/342985418.db2.gz TYWCCQQJFXUKRN-UHFFFAOYSA-N 0 0 98.105 0.424 50 0 ACAARN CC(C)[C@H](O)C[C@H](C)O 3881858 342985689 /nfs/dbraw/zinc/98/56/89/342985689.db2.gz YRDZJWZHGKDMBL-NKWVEPMBSA-N 0 0 132.203 0.774 50 0 ACAARN Cc1cc2c(c(=O)o1)[C@H](O)CO2 3883224 342985712 /nfs/dbraw/zinc/98/57/12/342985712.db2.gz KLEPYAZHRXGNBY-RXMQYKEDSA-N 0 0 168.148 0.374 50 0 in-vitro ACAARN CC1(C)C[C@@](O)(CCO)CCO1 3881337 342985755 /nfs/dbraw/zinc/98/57/55/342985755.db2.gz WSBVMXGHIGCVKT-SECBINFHSA-N 0 0 174.240 0.689 50 0 biogenic ACAARN Cc1cc(C=O)no1 3880794 342985787 /nfs/dbraw/zinc/98/57/87/342985787.db2.gz OCOCVXUEFWNRJU-UHFFFAOYSA-N 0 0 111.100 0.796 50 0 in-vitro ACAARN CC(C)[C@@H](O)C[C@H](C)O 3881859 342985829 /nfs/dbraw/zinc/98/58/29/342985829.db2.gz YRDZJWZHGKDMBL-BQBZGAKWSA-N 0 0 132.203 0.774 50 0 ACAARN CC(C)[C@H](O)C[C@@H](C)O 3881856 342985848 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342986157 /nfs/dbraw/zinc/98/61/57/342986157.db2.gz KTPBKMYOIFHJMI-UHFFFAOYSA-N 0 0 186.236 0.225 50 0 in-vitro ACAARN Cc1cc(C)c(C(N)=O)c(=O)[nH]1 3888501 342986170 /nfs/dbraw/zinc/98/61/70/342986170.db2.gz FVNMEZMALQNFNF-UHFFFAOYSA-N 0 0 166.180 0.091 50 0 ACAARN C[C@H]1Oc2ccc(N)cc2NC1=O 3888909 342986181 /nfs/dbraw/zinc/98/61/81/342986181.db2.gz SUYYYBBFOLGROC-RXMQYKEDSA-N 0 0 178.191 0.988 50 0 in-vitro ACAARN CNC(=O)c1cccc(C)n1 3972203 342986502 /nfs/dbraw/zinc/98/65/02/342986502.db2.gz XMLONLVQMOGMJS-UHFFFAOYSA-N 0 0 150.181 0.750 50 0 ACAARN C[C@]12CCC(=O)C[C@@]1(O)CCC2=O 4026321 342986503 /nfs/dbraw/zinc/98/65/03/342986503.db2.gz PUHCDQVSBDIJTM-ZJUUUORDSA-N 0 0 182.219 0.840 50 0 biogenic,in-vitro ACAARN Cc1nc(=O)[nH]c2c1CCCC2 4024081 342986676 /nfs/dbraw/zinc/98/66/76/342986676.db2.gz SBWKGXYIVNLNHY-UHFFFAOYSA-N 0 0 164.208 0.957 50 0 in-vitro ACAARN CC[C@@H]1SCCNC1=O 3959986 342986679 /nfs/dbraw/zinc/98/66/79/342986679.db2.gz SEVPHUUDEVATHV-YFKPBYRVSA-N 0 0 145.227 0.628 50 0 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/nfs/dbraw/zinc/98/74/69/342987469.db2.gz RCHYKGVWNCSGEM-UHFFFAOYSA-N 0 0 178.195 0.701 50 0 ACAARN CCC(=O)NC1=NCCS1 4134608 342987484 /nfs/dbraw/zinc/98/74/84/342987484.db2.gz ZRVQMYBTULSIGN-UHFFFAOYSA-N 0 0 158.226 0.615 50 0 ACAARN CCCC(=O)N[C@H]1CCOC1=O 4102230 342987499 /nfs/dbraw/zinc/98/74/99/342987499.db2.gz VFFNZZXXTGXBOG-LURJTMIESA-N 0 0 171.196 0.218 50 0 in-vitro ACAARN Cc1cc(N)n2ncnc2n1 4129688 342987562 /nfs/dbraw/zinc/98/75/62/342987562.db2.gz WCHZTJMYPRSTPF-UHFFFAOYSA-N 0 0 149.157 0.015 50 0 in-vitro ACAARN C[C@]1(C(=O)[O-])CCCC[NH2+]1 4202498 342987858 /nfs/dbraw/zinc/98/78/58/342987858.db2.gz GLNOAERYNWZGJY-SSDOTTSWSA-N 0 0 143.186 0.603 50 0 in-vitro ACAARN CC1(C)C[NH2+]C[C@H]1C(=O)[O-] 4203534 342987885 /nfs/dbraw/zinc/98/78/85/342987885.db2.gz FWOHOVIXBANHEB-YFKPBYRVSA-N 0 0 143.186 0.317 50 0 in-vitro ACAARN C[C@]1(C(=O)[O-])CC[NH2+]C1 4203708 342987922 /nfs/dbraw/zinc/98/79/22/342987922.db2.gz JXNPHMVNQPDXQI-LURJTMIESA-N 0 0 129.159 0.071 50 0 in-vitro ACAARN Cc1cc(NCCO)ncn1 4193110 342987959 /nfs/dbraw/zinc/98/79/59/342987959.db2.gz BDABIZXIJHEIHF-UHFFFAOYSA-N 0 0 153.185 0.189 50 0 ACAARN C[C@H]1C[NH2+]CC[C@H]1C(=O)[O-] 4202443 342988025 /nfs/dbraw/zinc/98/80/25/342988025.db2.gz WLGOHASCUQHBRC-NTSWFWBYSA-N 0 0 143.186 0.317 50 0 ACAARN C[C@]1(O)CCOC(=O)C1 4202722 342988057 /nfs/dbraw/zinc/98/80/57/342988057.db2.gz JYVXNLLUYHCIIH-LURJTMIESA-N 0 0 130.143 0.074 50 0 endogenous,in-man ACAARN CC1(C)C[NH2+]C[C@@H]1C(=O)[O-] 4203533 342988078 /nfs/dbraw/zinc/98/80/78/342988078.db2.gz FWOHOVIXBANHEB-RXMQYKEDSA-N 0 0 143.186 0.317 50 0 in-vitro ACAARN CC1=N[C@@H](N)C(=O)Nc2ccccc21 4203224 342988093 /nfs/dbraw/zinc/98/80/93/342988093.db2.gz PITUAPRXFLAHJW-SECBINFHSA-N 0 0 189.218 0.733 50 0 ACAARN Cc1ccc(S(N)(=O)=O)cc1N 4202297 342988197 /nfs/dbraw/zinc/98/81/97/342988197.db2.gz HCZDHXMDYWZPPN-UHFFFAOYSA-N 0 0 186.236 0.225 50 0 in-vitro ACAARN C[C@H]1C[NH2+]CC[C@@H]1C(=O)[O-] 4202441 342988206 /nfs/dbraw/zinc/98/82/06/342988206.db2.gz WLGOHASCUQHBRC-WDSKDSINSA-N 0 0 143.186 0.317 50 0 ACAARN CCCCOC[C@H]1CNC(=O)O1 4201938 342988221 /nfs/dbraw/zinc/98/82/21/342988221.db2.gz SNNCDVNBQAHUPM-SSDOTTSWSA-N 0 0 173.212 0.912 50 0 ACAARN C[C@@]1(O)CCOC(=O)C1 4202723 342988254 /nfs/dbraw/zinc/98/82/54/342988254.db2.gz JYVXNLLUYHCIIH-ZCFIWIBFSA-N 0 0 130.143 0.074 50 0 endogenous,in-vitro ACAARN CC1=N[C@H](N)C(=O)Nc2ccccc21 4203223 342988265 /nfs/dbraw/zinc/98/82/65/342988265.db2.gz PITUAPRXFLAHJW-VIFPVBQESA-N 0 0 189.218 0.733 50 0 ACAARN Cc1nn(C)c(C)c1[C@@H]([NH3+])C(=O)[O-] 4207340 342988444 /nfs/dbraw/zinc/98/84/44/342988444.db2.gz STHZFZDWFBBWOW-SSDOTTSWSA-N 0 0 183.211 0.121 50 0 in-vitro ACAARN CCn1cn[nH]c1=S 4218214 342988469 /nfs/dbraw/zinc/98/84/69/342988469.db2.gz VYCYFQLHLFRVKW-UHFFFAOYSA-N 0 0 129.188 0.961 50 0 in-vitro ACAARN CC[C@H](C)NC(=S)N(C)N 4218367 342988476 /nfs/dbraw/zinc/98/84/76/342988476.db2.gz HZYGHGBVWWXVPK-YFKPBYRVSA-N 0 0 161.274 0.465 50 0 ACAARN Cc1nnc(=S)[nH]c1C 4205282 342988485 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/nfs/dbraw/zinc/99/86/03/342998603.db2.gz IHNOAELAGIWULK-UHFFFAOYSA-N 0 0 144.130 0.899 50 0 in-vitro ACAARN CCC(=O)C=C(O)C(=O)OC 5052153 342998700 /nfs/dbraw/zinc/99/87/00/342998700.db2.gz MABBKNIOXJLSTP-UHFFFAOYSA-N 0 0 158.153 0.098 50 0 ACAARN CC1(C)SC[NH2+][C@@H]1C(=O)[O-] 5105765 342998747 /nfs/dbraw/zinc/99/87/47/342998747.db2.gz PMQQFSDIECYOQV-SCSAIBSYSA-N 0 0 161.226 0.512 50 0 in-vitro ACAARN CC[C@H]1CCC[C@@H](C(=O)[O-])[NH2+]1 5086402 342998839 /nfs/dbraw/zinc/99/88/39/342998839.db2.gz IWJYOFZIEHAKSL-BQBZGAKWSA-N 0 0 157.213 0.992 50 0 ACAARN CC1(C)C[NH2+][C@H](C(=O)[O-])C1 5086399 342998860 /nfs/dbraw/zinc/99/88/60/342998860.db2.gz BDNWSJQJILLEBS-YFKPBYRVSA-N 0 0 143.186 0.459 50 0 in-vitro ACAARN C[S@](=O)c1ccccn1 5159475 342998983 /nfs/dbraw/zinc/99/89/83/342998983.db2.gz UWYSBYGJIUSXBJ-SECBINFHSA-N 0 0 141.195 0.819 50 0 ACAARN CN1CSC[C@H]1C(=O)[O-] 5180965 342999561 /nfs/dbraw/zinc/99/95/61/342999561.db2.gz HAWVIMZLOKHWMU-BYPYZUCNSA-N 0 0 147.199 0.076 50 0 in-vitro 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CCCC(=O)CC(=O)OC 5227173 343000181 /nfs/dbraw/zinc/00/01/81/343000181.db2.gz SJPCQNABHNCLPB-UHFFFAOYSA-N 0 0 144.170 0.919 50 0 in-vitro ACAARN C[C@H]1SC(=N)NC1=O 5527921 343004764 /nfs/dbraw/zinc/00/47/64/343004764.db2.gz KFQICKLJAUSMRR-UWTATZPHSA-N 0 0 130.172 0.173 50 0 ACAARN C[C@H]1C[C@@H](C)[C@@H](O)C[C@H]1O 5275407 343000269 /nfs/dbraw/zinc/00/02/69/343000269.db2.gz WGXSWJYIAWIGBQ-SOSBWXJGSA-N 0 0 144.214 0.774 50 0 ACAARN O=C1CN2CCC[C@H]1C2 5282958 343000273 /nfs/dbraw/zinc/00/02/73/343000273.db2.gz WFYPDOYHAZFTIR-LURJTMIESA-N 0 0 125.171 0.281 50 0 in-vitro ACAARN Cc1cc(=O)o[nH]1 5296681 343000557 /nfs/dbraw/zinc/00/05/57/343000557.db2.gz CPWLODRXTMANAL-UHFFFAOYSA-N 0 0 99.089 0.689 50 0 ACAARN CCC1C(=O)OC(C)(C)OC1=O 5307900 343000625 /nfs/dbraw/zinc/00/06/25/343000625.db2.gz WQKUXPKKSOULRP-UHFFFAOYSA-N 0 0 172.180 0.849 50 0 in-vitro ACAARN CN(C)c1ccc(N)cn1 5698869 343006689 /nfs/dbraw/zinc/00/66/89/343006689.db2.gz OBOSXEWFRARQPU-UHFFFAOYSA-N 0 0 137.186 0.730 50 0 in-vitro ACAARN Cc1[nH]n(C)c2nncc1-2 5322418 343000997 /nfs/dbraw/zinc/00/09/97/343000997.db2.gz UDMCXTHYBBIVGB-UHFFFAOYSA-N 0 0 136.158 0.605 50 0 ACAARN CCCCN[N+](=O)[O-] 5309281 343001240 /nfs/dbraw/zinc/00/12/40/343001240.db2.gz FCLOSAGZCUDMFV-UHFFFAOYSA-N 0 0 118.136 0.568 50 0 ACAARN CN(C=O)Cn1nnc2ccccc21 5342957 343001596 /nfs/dbraw/zinc/00/15/96/343001596.db2.gz IOKZFCRJZNIUNN-UHFFFAOYSA-N 0 0 190.206 0.477 50 0 ACAARN CCc1cc(N)no1 5341526 343001747 /nfs/dbraw/zinc/00/17/47/343001747.db2.gz INRPZCXQEPGTQB-UHFFFAOYSA-N 0 0 112.132 0.819 50 0 in-vitro ACAARN C[NH+](C)C(C)(C)C(=O)[O-] 5350624 343001824 /nfs/dbraw/zinc/00/18/24/343001824.db2.gz NTWMEKOIKAVWGG-UHFFFAOYSA-N 0 0 131.175 0.411 50 0 biogenic,in-vitro ACAARN C[C@H]1CS(=O)(=O)C[C@H](C)C1=O 5376854 343001852 /nfs/dbraw/zinc/00/18/52/343001852.db2.gz HQCHZSRNWXDSRO-WDSKDSINSA-N 0 0 176.237 0.256 50 0 ACAARN CC1=NN(C)C(=O)[C@@H]1C 5375619 343001862 /nfs/dbraw/zinc/00/18/62/343001862.db2.gz CACWZFVIOGIBFP-SCSAIBSYSA-N 0 0 126.159 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ACAARN CCCCC[C@@H](O)CO 5513435 343004272 /nfs/dbraw/zinc/00/42/72/343004272.db2.gz GCXZDAKFJKCPGK-SSDOTTSWSA-N 0 0 132.203 0.920 50 0 in-vitro ACAARN C[S@@](=O)Cn1nnc2ccccc21 5530342 343004486 /nfs/dbraw/zinc/00/44/86/343004486.db2.gz BOJSKXVITVZWSU-ZDUSSCGKSA-N 0 0 195.247 0.767 50 0 ACAARN CC1=N[C@@H](C)CO1 5534184 343004526 /nfs/dbraw/zinc/00/45/26/343004526.db2.gz BEQDKWKSUMQVMX-BYPYZUCNSA-N 0 0 99.133 0.824 50 0 ACAARN C[S@](=O)Cn1nnc2ccccc21 5530361 343004619 /nfs/dbraw/zinc/00/46/19/343004619.db2.gz BOJSKXVITVZWSU-CYBMUJFWSA-N 0 0 195.247 0.767 50 0 ACAARN CC1=N[C@H](C)CO1 5530285 343004681 /nfs/dbraw/zinc/00/46/81/343004681.db2.gz BEQDKWKSUMQVMX-SCSAIBSYSA-N 0 0 99.133 0.824 50 0 ACAARN Cc1ncc(C(N)=S)c(N)n1 5579929 343004861 /nfs/dbraw/zinc/00/48/61/343004861.db2.gz HYRSYLSTXKOYMA-UHFFFAOYSA-N 0 0 168.225 0.001 50 0 in-vitro ACAARN CNC(=S)NC1=NCCS1 5936895 343010068 /nfs/dbraw/zinc/01/00/68/343010068.db2.gz KXMSXFKIIPTTJK-UHFFFAOYSA-N 0 0 175.282 0.183 50 0 ACAARN CC[C@H]1COC(=O)N1 5954461 343010313 /nfs/dbraw/zinc/01/03/13/343010313.db2.gz CRHQYASHOICRND-BYPYZUCNSA-N 0 0 115.132 0.505 50 0 in-vitro ACAARN CCOC(=O)C(=O)Nc1cccnc1 5568579 343005030 /nfs/dbraw/zinc/00/50/30/343005030.db2.gz DSMSFNNXCMCOLU-UHFFFAOYSA-N 0 0 194.190 0.583 50 0 ACAARN Cc1nn2c(N)csc2nc1=O 5555625 343005111 /nfs/dbraw/zinc/00/51/11/343005111.db2.gz BCSQOCJZQYFKBZ-UHFFFAOYSA-N 0 0 182.208 0.042 50 0 in-vitro ACAARN CC[C@@H](CO)OC 5651140 343005908 /nfs/dbraw/zinc/00/59/08/343005908.db2.gz IPUDBCXGMBSQGH-YFKPBYRVSA-N 0 0 104.149 0.404 50 0 in-vitro ACAARN CC[C@H](CO)OC 5651468 343005939 /nfs/dbraw/zinc/00/59/39/343005939.db2.gz IPUDBCXGMBSQGH-RXMQYKEDSA-N 0 0 104.149 0.404 50 0 in-vitro ACAARN CC[C@H](C)NC(=O)N1CCOCC1 5665709 343006163 /nfs/dbraw/zinc/00/61/63/343006163.db2.gz YVIZIOYVHFAUHU-QMMMGPOBSA-N 0 0 186.255 0.827 50 0 ACAARN CC[C@H](C)C(=O)NC 5665031 343006261 /nfs/dbraw/zinc/00/62/61/343006261.db2.gz ISFCRWPZUSUIJP-YFKPBYRVSA-N 0 0 115.176 0.779 50 0 ACAARN CN(C)C(=O)N1CCOCC1 5668115 343006323 /nfs/dbraw/zinc/00/63/23/343006323.db2.gz KFCXHZRPFJLAND-UHFFFAOYSA-N 0 0 158.201 0.000 50 0 in-vitro ACAARN CC[C@H](C)C(=O)N1CCOCC1 5664933 343006353 /nfs/dbraw/zinc/00/63/53/343006353.db2.gz OVDVQCOFLRQRTQ-QMMMGPOBSA-N 0 0 171.240 0.891 50 0 ACAARN Cc1ccc([S@@](=O)NN)cc1 5683818 343006598 /nfs/dbraw/zinc/00/65/98/343006598.db2.gz NPTSIHTZOOHGKB-NSHDSACASA-N 0 0 170.237 0.481 50 0 ACAARN CCCC[C@@H]1NC(=O)NC1=O 5713545 343006626 /nfs/dbraw/zinc/00/66/26/343006626.db2.gz JZBMVRBRZUZZCT-YFKPBYRVSA-N 0 0 156.185 0.385 50 0 in-vitro ACAARN C[C@H]1OCC[C@H]1O 5736030 343007068 /nfs/dbraw/zinc/00/70/68/343007068.db2.gz ZFVWBUVYNPLIIS-RFZPGFLSSA-N 0 0 102.133 0.156 50 0 endogenous,in-man ACAARN C[C@H]([NH3+])CCCC(=O)[O-] 5734951 343007083 /nfs/dbraw/zinc/00/70/83/343007083.db2.gz IPCUHQYGWOKSLR-YFKPBYRVSA-N 0 0 131.175 0.589 50 0 in-vitro ACAARN C[C@H]1OCC[C@@H]1O 5736100 343007129 /nfs/dbraw/zinc/00/71/29/343007129.db2.gz ZFVWBUVYNPLIIS-UHNVWZDZSA-N 0 0 102.133 0.156 50 0 endogenous,in-man ACAARN CC(C)c1nc(O)cc(=O)[nH]1 5727546 343007291 /nfs/dbraw/zinc/00/72/91/343007291.db2.gz DOZKGELCYBIBBZ-UHFFFAOYSA-N 0 0 154.169 0.599 50 0 in-vitro ACAARN C[C@H]1COC[C@@H]1O 5752087 343007540 /nfs/dbraw/zinc/00/75/40/343007540.db2.gz FYIORKUEZVVKEL-WHFBIAKZSA-N 0 0 102.133 0.014 50 0 in-vitro ACAARN CC(C)[C@H]1OCCN1CCO 5761226 343007731 /nfs/dbraw/zinc/00/77/31/343007731.db2.gz DZARITHRMKPIQB-MRVPVSSYSA-N 0 0 159.229 0.293 50 0 in-vitro ACAARN C[C@H]1CCCC(=O)N1 5751872 343007699 /nfs/dbraw/zinc/00/76/99/343007699.db2.gz XPMMAKUHNMSONL-YFKPBYRVSA-N 0 0 113.160 0.675 50 0 ACAARN C[C@@]12CCCC(=O)[C@@H]1O2 5750873 343007703 /nfs/dbraw/zinc/00/77/03/343007703.db2.gz QDIYYQQYVPMKJZ-NKWVEPMBSA-N 0 0 126.155 0.897 50 0 ACAARN Cc1nc(N)nc2nc[nH]c12 5765032 343007823 /nfs/dbraw/zinc/00/78/23/343007823.db2.gz AFWWNHLDHNSVSD-UHFFFAOYSA-N 0 0 149.157 0.244 50 0 ACAARN CC1(O)CCC1 5762197 343007850 /nfs/dbraw/zinc/00/78/50/343007850.db2.gz 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in-vitro ACAARN CC[C@H](C)C[C@@H]([NH3+])C(=O)[O-] 13355133 343034158 /nfs/dbraw/zinc/03/41/58/343034158.db2.gz MBZXSJWDBIIBLL-NTSWFWBYSA-N 0 0 145.202 0.835 50 0 in-vitro ACAARN C[C@H](C1CC1)[C@@H]([NH3+])C(=O)[O-] 13347825 343034207 /nfs/dbraw/zinc/03/42/07/343034207.db2.gz NAKLBXVLJBZSIP-INEUFUBQSA-N 0 0 143.186 0.444 50 0 in-vitro ACAARN C[C@H](C1CC1)[C@H]([NH3+])C(=O)[O-] 13347817 343034219 /nfs/dbraw/zinc/03/42/19/343034219.db2.gz NAKLBXVLJBZSIP-XINAWCOVSA-N 0 0 143.186 0.444 50 0 in-vitro ACAARN CC1([C@H]([NH3+])C(=O)[O-])CC1 13354836 343034221 /nfs/dbraw/zinc/03/42/21/343034221.db2.gz BCTQUNGXIVZUSB-SCSAIBSYSA-N 0 0 129.159 0.198 50 0 in-vitro ACAARN CC1CC([NH3+])(C(=O)[O-])C1 13354833 343034231 /nfs/dbraw/zinc/03/42/31/343034231.db2.gz KYEVJUNRHIMXRP-UHFFFAOYSA-N 0 0 129.159 0.198 50 0 ACAARN CC[C@H]([NH2+]C)C(=O)[O-] 13346975 343034266 /nfs/dbraw/zinc/03/42/66/343034266.db2.gz CQJAWZCYNRBZDL-BYPYZUCNSA-N 0 0 117.148 0.069 50 0 biogenic,in-vitro ACAARN CCC[NH2+]CCC(=O)[O-] 13357321 343034271 /nfs/dbraw/zinc/03/42/71/343034271.db2.gz IRIOFUVLMGOLFE-UHFFFAOYSA-N 0 0 131.175 0.461 50 0 ACAARN CC[C@@H]([NH2+]C)C(=O)[O-] 13346979 343034277 /nfs/dbraw/zinc/03/42/77/343034277.db2.gz CQJAWZCYNRBZDL-SCSAIBSYSA-N 0 0 117.148 0.069 50 0 biogenic,in-vitro ACAARN CC[C@H](NC)C(=O)OC 13346983 343034292 /nfs/dbraw/zinc/03/42/92/343034292.db2.gz INBBIXRVEUBDRU-YFKPBYRVSA-N 0 0 131.175 0.157 50 0 in-vitro ACAARN CCc1nc(N)[nH]c(=O)c1C 13407817 343034664 /nfs/dbraw/zinc/03/46/64/343034664.db2.gz OWHWLTIBGSRUMZ-UHFFFAOYSA-N 0 0 153.185 0.223 50 0 in-vitro ACAARN Cc1ccc(OS(N)(=O)=O)cc1 13440957 343034691 /nfs/dbraw/zinc/03/46/91/343034691.db2.gz JGUNVLAWEAPEAA-UHFFFAOYSA-N 0 0 187.220 0.577 50 0 ACAARN CCc1n[nH]c(=O)n1CC 17811212 343047484 /nfs/dbraw/zinc/04/74/84/343047484.db2.gz UEUMMYRZUZKMRI-UHFFFAOYSA-N 0 0 141.174 0.154 50 0 in-vitro ACAARN CC[C@H](C[NH3+])C(=O)[O-] 13507030 343035118 /nfs/dbraw/zinc/03/51/18/343035118.db2.gz HBICVCPHTYGKKD-SCSAIBSYSA-N 0 0 117.148 0.056 50 0 in-vitro ACAARN CC[C@@H](C[NH3+])C(=O)[O-] 13507029 343035153 /nfs/dbraw/zinc/03/51/53/343035153.db2.gz HBICVCPHTYGKKD-BYPYZUCNSA-N 0 0 117.148 0.056 50 0 in-vitro ACAARN CCc1cc(CO)on1 13483628 343035238 /nfs/dbraw/zinc/03/52/38/343035238.db2.gz PUWYXPHAQNCKLQ-UHFFFAOYSA-N 0 0 127.143 0.729 50 0 in-vitro ACAARN CCc1cc(=O)[nH]c(=S)[nH]1 13468358 343035391 /nfs/dbraw/zinc/03/53/91/343035391.db2.gz GEDSLQYKIOAKQA-UHFFFAOYSA-N 0 0 156.210 0.995 50 0 in-vitro ACAARN CNC(=O)c1cc(C)n(C)n1 13466585 343035395 /nfs/dbraw/zinc/03/53/95/343035395.db2.gz VOHYIZCWGLXIRK-UHFFFAOYSA-N 0 0 153.185 0.088 50 0 in-vitro ACAARN CN(C)c1ncnc2nc[nH]c12 13516321 343035569 /nfs/dbraw/zinc/03/55/69/343035569.db2.gz BVIAOQMSVZHOJM-UHFFFAOYSA-N 0 0 163.184 0.419 50 0 endogenous,in-man ACAARN Nc1ncnc2cccnc12 13517868 343035677 /nfs/dbraw/zinc/03/56/77/343035677.db2.gz DGXAOSOMFMODCF-UHFFFAOYSA-N 0 0 146.153 0.607 50 0 ACAARN CCCCCCOC[C@@H](O)CO 13513834 343035678 /nfs/dbraw/zinc/03/56/78/343035678.db2.gz MQVMITUCTLYRNV-VIFPVBQESA-N 0 0 176.256 0.937 50 0 ACAARN CCCCCCS(N)(=O)=O 13537067 343035798 /nfs/dbraw/zinc/03/57/98/343035798.db2.gz RMSHYQAVCSUECE-UHFFFAOYSA-N 0 0 165.258 0.855 50 0 ACAARN Cc1cccc([C@H]2NC(=O)NC2=O)c1 13547236 343036069 /nfs/dbraw/zinc/03/60/69/343036069.db2.gz QQFXJIUQTZJJHI-MRVPVSSYSA-N 0 0 190.202 0.876 50 0 ACAARN Cc1cc(C)nc(NC(N)=S)n1 13544398 343036201 /nfs/dbraw/zinc/03/62/01/343036201.db2.gz HRVSCCSCURRUPW-UHFFFAOYSA-N 0 0 182.252 0.749 50 0 in-vitro ACAARN Cc1cccc([C@@H]2NC(=O)NC2=O)c1 13547234 343036307 /nfs/dbraw/zinc/03/63/07/343036307.db2.gz QQFXJIUQTZJJHI-QMMMGPOBSA-N 0 0 190.202 0.876 50 0 ACAARN Cc1ccc([C@H]2NC(=O)NC2=O)cc1 13550810 343036353 /nfs/dbraw/zinc/03/63/53/343036353.db2.gz CSJOIZOYRMNZDL-MRVPVSSYSA-N 0 0 190.202 0.876 50 0 ACAARN CCC1(CC)C(=O)NC(=O)NC1=O 13545632 343036407 /nfs/dbraw/zinc/03/64/07/343036407.db2.gz FTOAOBMCPZCFFF-UHFFFAOYSA-N 0 0 184.195 0.159 50 0 world ACAARN Cc1ncc(C=O)c(C=O)c1O 13542373 343036452 /nfs/dbraw/zinc/03/64/52/343036452.db2.gz XTJPEQUVPCOTEZ-UHFFFAOYSA-N 0 0 165.148 0.721 50 0 ACAARN Cc1cc(C)c2c(=O)[nH]cnc2n1 13597645 343036639 /nfs/dbraw/zinc/03/66/39/343036639.db2.gz HWGAGILTAOQBPD-UHFFFAOYSA-N 0 0 175.191 0.935 50 0 in-vitro ACAARN CC(C)n1c(=O)[nH][nH]c1=S 13658479 343036652 /nfs/dbraw/zinc/03/66/52/343036652.db2.gz PHDLLTVRFGQCDQ-UHFFFAOYSA-N 0 0 159.214 0.815 50 0 in-vitro ACAARN CCCCN1C(=O)CNC1=O 13679327 343036662 /nfs/dbraw/zinc/03/66/62/343036662.db2.gz POOCDTKATJYNHL-UHFFFAOYSA-N 0 0 156.185 0.338 50 0 ACAARN Cc1[nH+][n-]c2nnc(N)c-2c1C 13674785 343036863 /nfs/dbraw/zinc/03/68/63/343036863.db2.gz RVIXOTSPJLNAEI-UHFFFAOYSA-N 0 0 163.184 0.552 50 0 in-vitro ACAARN Cc1c(OC(F)F)nc(N)[nH]c1=O 13757209 343037309 /nfs/dbraw/zinc/03/73/09/343037309.db2.gz QVYGFAQDCPGQPS-UHFFFAOYSA-N 0 0 191.137 0.262 50 0 ACAARN CC[C@@H]1CCCNC1=O 13760770 343037398 /nfs/dbraw/zinc/03/73/98/343037398.db2.gz OALIFKZSZCONPI-ZCFIWIBFSA-N 0 0 127.187 0.923 50 0 ACAARN CC[P@@](=O)([O-])CCC[NH3+] 13742894 343037389 /nfs/dbraw/zinc/03/73/89/343037389.db2.gz RWCIPYZWXPUGRM-UHFFFAOYSA-N 0 0 151.146 0.626 50 0 in-vivo ACAARN Cc1ccc(S(=O)(=O)NO)cc1 13813791 343037438 /nfs/dbraw/zinc/03/74/38/343037438.db2.gz XMJJPCJUQLGGND-UHFFFAOYSA-N 0 0 187.220 0.663 50 0 in-vitro ACAARN CC[C@H]1CCCNC1=O 13760771 343037492 /nfs/dbraw/zinc/03/74/92/343037492.db2.gz OALIFKZSZCONPI-LURJTMIESA-N 0 0 127.187 0.923 50 0 ACAARN CC[C@]1(C)CCNC1=O 13755862 343037497 /nfs/dbraw/zinc/03/74/97/343037497.db2.gz ZJIPQXKCGKZAKM-SSDOTTSWSA-N 0 0 127.187 0.923 50 0 ACAARN CC[C@@H]1CCNC1=O 13755858 343037539 /nfs/dbraw/zinc/03/75/39/343037539.db2.gz ZRBMHTFPJMSUDJ-RXMQYKEDSA-N 0 0 113.160 0.533 50 0 in-vitro ACAARN CC[C@@]1(C)CCNC1=O 13755861 343037554 /nfs/dbraw/zinc/03/75/54/343037554.db2.gz ZJIPQXKCGKZAKM-ZETCQYMHSA-N 0 0 127.187 0.923 50 0 ACAARN C[C@H](C[NH3+])CC(=O)[O-] 13818301 343037702 /nfs/dbraw/zinc/03/77/02/343037702.db2.gz CZGLBWZXGIAIBU-BYPYZUCNSA-N 0 0 117.148 0.056 50 0 in-vitro ACAARN CC[C@H](O)O[C@@H](O)CC 13827790 343037711 /nfs/dbraw/zinc/03/77/11/343037711.db2.gz QYSXYAURTRCDJU-PHDIDXHHSA-N 0 0 134.175 0.460 50 0 ACAARN C[C@H](O)CO[C@@H](C)CO[C@@H](C)CO 13828061 343037767 /nfs/dbraw/zinc/03/77/67/343037767.db2.gz LCZVSXRMYJUNFX-CIUDSAMLSA-N 0 0 192.255 0.170 50 0 ACAARN CNC(=S)NC1CC1 13818316 343037789 /nfs/dbraw/zinc/03/77/89/343037789.db2.gz GEDKEHNTDWYCGQ-UHFFFAOYSA-N 0 0 130.216 0.243 50 0 in-vitro ACAARN CC[C@H](C)NC(=S)NC 13820897 343037874 /nfs/dbraw/zinc/03/78/74/343037874.db2.gz MMUYYVXGUFUFQK-YFKPBYRVSA-N 0 0 146.259 0.879 50 0 ACAARN CC[C@@H](C)NC(=S)NC 13820895 343037913 /nfs/dbraw/zinc/03/79/13/343037913.db2.gz MMUYYVXGUFUFQK-RXMQYKEDSA-N 0 0 146.259 0.879 50 0 ACAARN CC[C@@H](O)O[C@H](O)CC 13827793 343037921 /nfs/dbraw/zinc/03/79/21/343037921.db2.gz QYSXYAURTRCDJU-WDSKDSINSA-N 0 0 134.175 0.460 50 0 ACAARN Cc1nc(Cl)cc(NCCO)n1 14007741 343038115 /nfs/dbraw/zinc/03/81/15/343038115.db2.gz ZGGCITTWLSUFPP-UHFFFAOYSA-N 0 0 187.630 0.843 50 0 in-vitro ACAARN CNCC(F)(F)F 13997583 343038170 /nfs/dbraw/zinc/03/81/70/343038170.db2.gz XZYJNHZNHGUSNY-UHFFFAOYSA-N 0 0 113.082 0.768 50 0 in-vitro ACAARN CC[C@H](C)[C@@H](O)C(=O)OC 14491047 343038618 /nfs/dbraw/zinc/03/86/18/343038618.db2.gz OQXGUAUSWWFHOM-NTSWFWBYSA-N 0 0 146.186 0.566 50 0 ACAARN CCCCS(=O)(=O)NC 13948963 343038224 /nfs/dbraw/zinc/03/82/24/343038224.db2.gz CJUPBDDCEQLSBF-UHFFFAOYSA-N 0 0 151.231 0.336 50 0 in-vitro ACAARN Cc1nc(Cl)cc(=O)[nH]1 14007747 343038289 /nfs/dbraw/zinc/03/82/89/343038289.db2.gz QNANRGHPXMUJQC-UHFFFAOYSA-N 0 0 144.561 0.732 50 0 ACAARN CC1(C)CNC(=O)C1 14007343 343038315 /nfs/dbraw/zinc/03/83/15/343038315.db2.gz HGVPKAGCVCGRDQ-UHFFFAOYSA-N 0 0 113.160 0.533 50 0 in-vitro ACAARN CC[C@H](C(=O)[O-])[NH+]1CCCC1 14001793 343038378 /nfs/dbraw/zinc/03/83/78/343038378.db2.gz PVRBTQOCAOTJCZ-SSDOTTSWSA-N 0 0 157.213 0.945 50 0 in-vitro ACAARN Cc1c[nH]c(=O)c(C)n1 14448309 343038650 /nfs/dbraw/zinc/03/86/50/343038650.db2.gz AJYKJVCIKQEVCF-UHFFFAOYSA-N 0 0 124.143 0.387 50 0 ACAARN CC(C)c1ncc[nH]c1=O 14485712 343038610 /nfs/dbraw/zinc/03/86/10/343038610.db2.gz DZWQRZCJQHBJRI-UHFFFAOYSA-N 0 0 138.170 0.893 50 0 in-vitro ACAARN CCC(=O)COC 14444678 343038675 /nfs/dbraw/zinc/03/86/75/343038675.db2.gz AKXHGJCMQJQWMU-UHFFFAOYSA-N 0 0 102.133 0.612 50 0 ACAARN Cc1cnc(C)c(=O)[nH]1 14448314 343038739 /nfs/dbraw/zinc/03/87/39/343038739.db2.gz IUNWZLUSFPXBIJ-UHFFFAOYSA-N 0 0 124.143 0.387 50 0 ACAARN CN(C)C(=O)[C@@H](O)c1ccccc1 14502850 343039010 /nfs/dbraw/zinc/03/90/10/343039010.db2.gz RAPXOLIRIJRICD-VIFPVBQESA-N 0 0 179.219 0.808 50 0 ACAARN CNC(=O)[C@H](O)c1ccccc1 14502847 343039020 /nfs/dbraw/zinc/03/90/20/343039020.db2.gz MXAUJGXTIIVWRS-MRVPVSSYSA-N 0 0 165.192 0.466 50 0 ACAARN Cc1ncc[nH]c1=O 14491607 343039076 /nfs/dbraw/zinc/03/90/76/343039076.db2.gz LDQRWMQHTORUIY-UHFFFAOYSA-N 0 0 110.116 0.078 50 0 in-vitro ACAARN CC[C@H](O)[C@@H](C)C(=O)OC 14491092 343039098 /nfs/dbraw/zinc/03/90/98/343039098.db2.gz DPSANHWICFQPHY-RITPCOANSA-N 0 0 146.186 0.566 50 0 in-vitro ACAARN Cc1cc(=O)cc[nH]1 14491610 343039165 /nfs/dbraw/zinc/03/91/65/343039165.db2.gz KZDSIZCJICMHJW-UHFFFAOYSA-N 0 0 109.128 0.683 50 0 ACAARN CN(C)C(=O)[C@H](O)c1ccccc1 14502852 343039296 /nfs/dbraw/zinc/03/92/96/343039296.db2.gz RAPXOLIRIJRICD-SECBINFHSA-N 0 0 179.219 0.808 50 0 ACAARN CCCC(=O)C(=O)OC 14619948 343039364 /nfs/dbraw/zinc/03/93/64/343039364.db2.gz MBNLVYPIKSWXCT-UHFFFAOYSA-N 0 0 130.143 0.529 50 0 in-vitro ACAARN CCc1nc(CN)no1 14628920 343039377 /nfs/dbraw/zinc/03/93/77/343039377.db2.gz SJRULIJIBRDNGB-UHFFFAOYSA-N 0 0 127.147 0.091 50 0 in-vitro ACAARN Cc1ncnc2[nH]cnc12 14593164 343039410 /nfs/dbraw/zinc/03/94/10/343039410.db2.gz SYMHUEFSSMBHJA-UHFFFAOYSA-N 0 0 134.142 0.661 50 0 biogenic,in-vivo ACAARN CC(C)NC(=O)c1c[nH]nc1N 14608624 343039450 /nfs/dbraw/zinc/03/94/50/343039450.db2.gz WVLRJCSZPLIHMA-UHFFFAOYSA-N 0 0 168.200 0.130 50 0 in-vitro ACAARN C[N@@H+]1CCC[C@H]1CC(=O)[O-] 14684371 343039743 /nfs/dbraw/zinc/03/97/43/343039743.db2.gz WQGHBXNTZFIOSX-LURJTMIESA-N 0 0 143.186 0.555 50 0 ACAARN C[N@@H+]1CCC[C@@H]1CC(=O)[O-] 14684370 343039808 /nfs/dbraw/zinc/03/98/08/343039808.db2.gz WQGHBXNTZFIOSX-ZCFIWIBFSA-N 0 0 143.186 0.555 50 0 ACAARN C[C@H]1SCC[C@@H]1O 14724332 343040139 /nfs/dbraw/zinc/04/01/39/343040139.db2.gz HAUQWGSXLBQNPN-UHNVWZDZSA-N 0 0 118.201 0.873 50 0 endogenous,in-man ACAARN C[C@H]1SCC[C@H]1O 14724336 343040184 /nfs/dbraw/zinc/04/01/84/343040184.db2.gz HAUQWGSXLBQNPN-RFZPGFLSSA-N 0 0 118.201 0.873 50 0 endogenous,in-man ACAARN CCn1ccc(=O)n(CC)c1=O 14825808 343040225 /nfs/dbraw/zinc/04/02/25/343040225.db2.gz IXENOAPQQXKNKJ-UHFFFAOYSA-N 0 0 168.196 0.050 50 0 ACAARN Cc1nc(Cl)n[nH]1 14982426 343040517 /nfs/dbraw/zinc/04/05/17/343040517.db2.gz AEDKVRCTAMEXHJ-UHFFFAOYSA-N 0 0 117.539 0.767 50 0 in-vitro ACAARN Cc1cnc(=O)[nH]c1 14982937 343040553 /nfs/dbraw/zinc/04/05/53/343040553.db2.gz UAQOYBJXXMLVQI-UHFFFAOYSA-N 0 0 110.116 0.078 50 0 in-vitro ACAARN CCC(C)(C)[C@H]([NH3+])C(=O)[O-] 14967114 343040615 /nfs/dbraw/zinc/04/06/15/343040615.db2.gz AQIFZAKDNFZWND-RXMQYKEDSA-N 0 0 145.202 0.835 50 0 in-vitro ACAARN Cc1ncc(O)cn1 14982942 343040644 /nfs/dbraw/zinc/04/06/44/343040644.db2.gz OHFVPBGSKPYIED-UHFFFAOYSA-N 0 0 110.116 0.491 50 0 in-vitro ACAARN CCC(C)(C)[C@@H]([NH3+])C(=O)[O-] 14967110 343040647 /nfs/dbraw/zinc/04/06/47/343040647.db2.gz AQIFZAKDNFZWND-YFKPBYRVSA-N 0 0 145.202 0.835 50 0 ACAARN CCC(CC)[C@H]([NH3+])C(=O)[O-] 14967106 343040686 /nfs/dbraw/zinc/04/06/86/343040686.db2.gz IXLUUORVBOXZGB-LURJTMIESA-N 0 0 145.202 0.835 50 0 biogenic,in-vitro ACAARN Cc1[nH]c(=O)ccc1N 14985745 343040887 /nfs/dbraw/zinc/04/08/87/343040887.db2.gz ZFZBTVLKTXKODT-UHFFFAOYSA-N 0 0 124.143 0.266 50 0 in-vitro ACAARN CCCC[S@](=O)CCO 14988473 343040927 /nfs/dbraw/zinc/04/09/27/343040927.db2.gz BAMLEZOLLYVQCY-SECBINFHSA-N 0 0 150.243 0.528 50 0 ACAARN Cc1ccc(-c2nnn(C)n2)cc1N 14988081 343040930 /nfs/dbraw/zinc/04/09/30/343040930.db2.gz 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347594553 /nfs/dbraw/zinc/59/45/53/347594553.db2.gz OVHVSLKZNUKIAH-HRDYMLBCSA-N 0 0 199.250 0.174 50 0 ACAARN C[C@@H]1C[C@@H]1CNC(=O)[C@H]1COCCO1 642375455 347594703 /nfs/dbraw/zinc/59/47/03/347594703.db2.gz OVHVSLKZNUKIAH-IWSPIJDZSA-N 0 0 199.250 0.174 50 0 ACAARN c1ccn2nncc2c1 391481 351277717 /nfs/dbraw/zinc/27/77/17/351277717.db2.gz AQWOIRBQLOOZGX-UHFFFAOYSA-N 0 0 119.127 0.729 50 0 in-vitro ACAARN C[C@@]1(C(=O)[O-])CCC[NH2+]1 1655434 351291241 /nfs/dbraw/zinc/29/12/41/351291241.db2.gz LWHHAVWYGIBIEU-LURJTMIESA-N 0 0 129.159 0.213 50 0 in-vitro ACAARN Oc1cc(O)cc(O)c1 391883 351277838 /nfs/dbraw/zinc/27/78/38/351277838.db2.gz QCDYQQDYXPDABM-UHFFFAOYSA-N 0 0 126.111 0.803 50 0 endogenous,investigational ACAARN O=c1[nH]cc(C(F)(F)F)c(=O)[nH]1 1036885 351282892 /nfs/dbraw/zinc/28/28/92/351282892.db2.gz LMNPKIOZMGYQIU-UHFFFAOYSA-N 0 0 180.085 0.082 50 0 ACAARN OC[C@@H]1CCCO1 157469 351271638 /nfs/dbraw/zinc/27/16/38/351271638.db2.gz BSYVTEYKTMYBMK-YFKPBYRVSA-N 0 0 102.133 0.158 50 0 endogenous,in-man ACAARN c1cc2n(n1)CCN2 1555 351267989 /nfs/dbraw/zinc/26/79/89/351267989.db2.gz KPMVHELZNRNSMN-UHFFFAOYSA-N 0 0 109.132 0.309 50 0 ACAARN CC(C)C[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] 8681 351268018 /nfs/dbraw/zinc/26/80/18/351268018.db2.gz WPLPJEWZNOILAV-HTQZYQBOSA-N 0 0 171.240 0.953 50 0 ACAARN OC[C@H]1C[C@@H]1c1c[nH]cn1 3020 351268225 /nfs/dbraw/zinc/26/82/25/351268225.db2.gz KMDZFMSQTWOMRO-RITPCOANSA-N 0 0 138.170 0.506 50 0 in-vitro ACAARN C[C@@H]1[NH2+][C@H](C(=O)[O-])CS1 39480 351268410 /nfs/dbraw/zinc/26/84/10/351268410.db2.gz FHTPNEYXMGZOSH-DMTCNVIQSA-N 0 0 147.199 0.122 50 0 in-vitro ACAARN OCn1cnc2ccccc21 43480 351268575 /nfs/dbraw/zinc/26/85/75/351268575.db2.gz IWCRZZKSGBFRSJ-UHFFFAOYSA-N 0 0 148.165 0.986 50 0 in-vitro ACAARN OCc1cnn(-c2ccccc2)n1 94112 351269120 /nfs/dbraw/zinc/26/91/20/351269120.db2.gz FSQUEGQOOFGQGQ-UHFFFAOYSA-N 0 0 175.191 0.760 50 0 in-vitro ACAARN c1cnc(-c2ncccn2)nc1 85626 351269148 /nfs/dbraw/zinc/26/91/48/351269148.db2.gz HKOAFLAGUQUJQG-UHFFFAOYSA-N 0 0 158.164 0.934 50 0 in-vitro ACAARN OCc1cn(-c2ccccc2)nn1 97704 351269156 /nfs/dbraw/zinc/26/91/56/351269156.db2.gz UBFOXHGJGFQOFV-UHFFFAOYSA-N 0 0 175.191 0.760 50 0 in-vitro ACAARN CC(C)C[C@H]1NC(=O)NC1=O 79921 351269173 /nfs/dbraw/zinc/26/91/73/351269173.db2.gz WLRZLHCGXUHRIG-RXMQYKEDSA-N 0 0 156.185 0.241 50 0 in-vitro ACAARN Oc1ccc(-n2cncn2)cc1 66097 351269177 /nfs/dbraw/zinc/26/91/77/351269177.db2.gz ZOPIBCDDKMAEII-UHFFFAOYSA-N 0 0 161.164 0.973 50 0 in-vitro ACAARN OC[C@H]1[C@H](CO)C1(Cl)Cl 77626 351269270 /nfs/dbraw/zinc/26/92/70/351269270.db2.gz AUOAVOUVRZCQEQ-IMJSIDKUSA-N 0 0 171.023 0.391 50 0 ACAARN CCSc1nc(C)nc(N)n1 76663 351269409 /nfs/dbraw/zinc/26/94/09/351269409.db2.gz PJQMCVIFTDRXNT-UHFFFAOYSA-N 0 0 170.241 0.874 50 0 in-vitro ACAARN CC(C)C[C@@H]1NC(=O)NC1=O 79919 351269532 /nfs/dbraw/zinc/26/95/32/351269532.db2.gz WLRZLHCGXUHRIG-YFKPBYRVSA-N 0 0 156.185 0.241 50 0 in-vitro ACAARN OC[C@@H]1[C@@H](CO)C1(Cl)Cl 77623 351269777 /nfs/dbraw/zinc/26/97/77/351269777.db2.gz AUOAVOUVRZCQEQ-QWWZWVQMSA-N 0 0 171.023 0.391 50 0 ACAARN OCn1nnc2ccccc21 126761 351270750 /nfs/dbraw/zinc/27/07/50/351270750.db2.gz MXJIHEXYGRXHGP-UHFFFAOYSA-N 0 0 149.153 0.381 50 0 in-vitro ACAARN OCc1ccncc1 158595 351271480 /nfs/dbraw/zinc/27/14/80/351271480.db2.gz PTMBWNZJOQBTBK-UHFFFAOYSA-N 0 0 109.128 0.574 50 0 in-vitro ACAARN O=Cc1ccncc1 157163 351271484 /nfs/dbraw/zinc/27/14/84/351271484.db2.gz BGUWFUQJCDRPTL-UHFFFAOYSA-N 0 0 107.112 0.894 50 0 ACAARN O[C@@H]1CCCC[C@H]1O 157937 351271515 /nfs/dbraw/zinc/27/15/15/351271515.db2.gz PFURGBBHAOXLIO-PHDIDXHHSA-N 0 0 116.160 0.282 50 0 endogenous,in-vitro ACAARN CC(C)CC(N)=O 158116 351271529 /nfs/dbraw/zinc/27/15/29/351271529.db2.gz SANOUVWGPVYVAV-UHFFFAOYSA-N 0 0 101.149 0.518 50 0 biogenic,investigational ACAARN C[C@@H]1CCCNC1=O 158406 351271548 /nfs/dbraw/zinc/27/15/48/351271548.db2.gz PHGAOXNFCZKFTR-RXMQYKEDSA-N 0 0 113.160 0.533 50 0 in-vitro ACAARN OCc1cccc2c1OCO2 158548 351271555 /nfs/dbraw/zinc/27/15/55/351271555.db2.gz XVCMMPXFVAHHQN-UHFFFAOYSA-N 0 0 152.149 0.908 50 0 in-vitro ACAARN C[C@@H]1CN(C)CCC1=O 158393 351271566 /nfs/dbraw/zinc/27/15/66/351271566.db2.gz BGDGMIWDPMJYPP-ZCFIWIBFSA-N 0 0 127.187 0.527 50 0 ACAARN OC1CCC(O)CC1 158004 351271574 /nfs/dbraw/zinc/27/15/74/351271574.db2.gz VKONPUDBRVKQLM-UHFFFAOYSA-N 0 0 116.160 0.282 50 0 in-vitro ACAARN OCc1cccc(CO)n1 155372 351271653 /nfs/dbraw/zinc/27/16/53/351271653.db2.gz WWFMINHWJYHXHF-UHFFFAOYSA-N 0 0 139.154 0.066 50 0 in-vitro ACAARN O=Cc1ccc(O)cc1O 154704 351271693 /nfs/dbraw/zinc/27/16/93/351271693.db2.gz IUNJCFABHJZSKB-UHFFFAOYSA-N 0 0 138.122 0.910 50 0 biogenic,in-vitro ACAARN OCc1cccc2nonc12 158669 351271732 /nfs/dbraw/zinc/27/17/32/351271732.db2.gz OKDMFOBEJCALFD-UHFFFAOYSA-N 0 0 150.137 0.715 50 0 in-vitro ACAARN O=Cc1cccnc1 158588 351271742 /nfs/dbraw/zinc/27/17/42/351271742.db2.gz QJZUKDFHGGYHMC-UHFFFAOYSA-N 0 0 107.112 0.894 50 0 in-vitro ACAARN O=Cc1cncnc1 154066 351271751 /nfs/dbraw/zinc/27/17/51/351271751.db2.gz FREJAOSUHFGDBW-UHFFFAOYSA-N 0 0 108.100 0.289 50 0 in-vitro ACAARN S=C(n1ccnc1)n1ccnc1 156304 351271770 /nfs/dbraw/zinc/27/17/70/351271770.db2.gz RAFNCPHFRHZCPS-UHFFFAOYSA-N 0 0 178.220 0.761 50 0 in-vitro ACAARN CC[C@@H](C)[C@H]([NH2+]C)C(=O)[O-] 163149 351272291 /nfs/dbraw/zinc/27/22/91/351272291.db2.gz KSPIYJQBLVDRRI-RITPCOANSA-N 0 0 145.202 0.705 50 0 in-vitro ACAARN OCCc1ccc(O)cc1 164581 351272436 /nfs/dbraw/zinc/27/24/36/351272436.db2.gz YCCILVSKPBXVIP-UHFFFAOYSA-N 0 0 138.166 0.927 50 0 endogenous,in-man ACAARN CC(C)(O)C(C)(C)CO 162337 351272491 /nfs/dbraw/zinc/27/24/91/351272491.db2.gz FWRDQCHWQGNXNZ-UHFFFAOYSA-N 0 0 132.203 0.776 50 0 ACAARN CC[C@@H](C)[C@@H]([NH2+]C)C(=O)[O-] 163154 351272570 /nfs/dbraw/zinc/27/25/70/351272570.db2.gz KSPIYJQBLVDRRI-PHDIDXHHSA-N 0 0 145.202 0.705 50 0 in-vitro ACAARN O=c1[nH]c2ccsc2c(=O)o1 159975 351272610 /nfs/dbraw/zinc/27/26/10/351272610.db2.gz QHTTXSWWWSYDRY-UHFFFAOYSA-N 0 0 169.161 0.543 50 0 in-vitro ACAARN OCC1CCOCC1 161997 351272632 /nfs/dbraw/zinc/27/26/32/351272632.db2.gz YSNVSVCWTBLLRW-UHFFFAOYSA-N 0 0 116.160 0.405 50 0 in-vitro ACAARN O=c1[nH]c2ccc(F)cc2c(=O)o1 187888 351273245 /nfs/dbraw/zinc/27/32/45/351273245.db2.gz UBKGOWGNYKVYEF-UHFFFAOYSA-N 0 0 181.122 0.620 50 0 in-vitro ACAARN O=c1[nH]c2cccc(F)c2c(=O)o1 169825 351273366 /nfs/dbraw/zinc/27/33/66/351273366.db2.gz VAAIGNBVENPUEI-UHFFFAOYSA-N 0 0 181.122 0.620 50 0 in-vitro ACAARN CC[C@@H](C)[C@@H]([NH3+])CC(=O)[O-] 170370 351273484 /nfs/dbraw/zinc/27/34/84/351273484.db2.gz JHEDYGILOIBOTL-RITPCOANSA-N 0 0 145.202 0.835 50 0 in-vitro ACAARN CC(C)C[C@@H]([NH3+])CC(=O)[O-] 170352 351273645 /nfs/dbraw/zinc/27/36/45/351273645.db2.gz MLYMSIKVLAPCAK-ZCFIWIBFSA-N 0 0 145.202 0.835 50 0 in-vitro ACAARN CC[C@@H](C)[C@H]([NH3+])CC(=O)[O-] 170366 351273682 /nfs/dbraw/zinc/27/36/82/351273682.db2.gz JHEDYGILOIBOTL-PHDIDXHHSA-N 0 0 145.202 0.835 50 0 in-vitro ACAARN OC[C@H]1CCC[C@H]1O 295125 351273958 /nfs/dbraw/zinc/27/39/58/351273958.db2.gz UADBLZFWTJHOJC-PHDIDXHHSA-N 0 0 116.160 0.140 50 0 ACAARN CCOc1nc(C)nc(NC)n1 292166 351274450 /nfs/dbraw/zinc/27/44/50/351274450.db2.gz RTHVRVKIJCPJDU-UHFFFAOYSA-N 0 0 168.200 0.620 50 0 ACAARN CN(C)c1nc2ncnc(N)c2[nH]1 266373 351274341 /nfs/dbraw/zinc/27/43/41/351274341.db2.gz IJLZPLBXRPFQHT-UHFFFAOYSA-N 0 0 178.199 0.001 50 0 biogenic ACAARN OCC[NH+](CCO)Cc1ccccc1 280543 351274528 /nfs/dbraw/zinc/27/45/28/351274528.db2.gz MIZIOHLLYXVEHJ-UHFFFAOYSA-N 0 0 195.262 0.473 50 0 in-vitro ACAARN OCCn1c(CO)nc2ccccc21 274962 351274567 /nfs/dbraw/zinc/27/45/67/351274567.db2.gz SLSAALBQLFHTMY-UHFFFAOYSA-N 0 0 192.218 0.521 50 0 ACAARN OC[C@@H](O)CN1CCc2ccccc21 254639 351274665 /nfs/dbraw/zinc/27/46/65/351274665.db2.gz KMCUGWKATZWJOQ-JTQLQIEISA-N 0 0 193.246 0.402 50 0 ACAARN O=c1[nH][nH]c2c1CCC2 270745 351274691 /nfs/dbraw/zinc/27/46/91/351274691.db2.gz SACPALZHGDYLNH-UHFFFAOYSA-N 0 0 124.143 0.604 50 0 ACAARN c1ccc2n[nH]nc2c1 332008 351275011 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351282513 /nfs/dbraw/zinc/28/25/13/351282513.db2.gz CLFRCXCBWIQVRN-UHFFFAOYSA-N 0 0 138.122 0.910 50 0 endogenous,in-man ACAARN c1cncnc1 895216 351282534 /nfs/dbraw/zinc/28/25/34/351282534.db2.gz CZPWVGJYEJSRLH-UHFFFAOYSA-N 0 0 80.090 0.477 50 0 endogenous,in-man ACAARN c1ncc2c(n1)NCCN2 895846 351282541 /nfs/dbraw/zinc/28/25/41/351282541.db2.gz IDAICLIJTRXNER-UHFFFAOYSA-N 0 0 136.158 0.314 50 0 endogenous,in-man ACAARN c1c[nH]cn1 901039 351282938 /nfs/dbraw/zinc/28/29/38/351282938.db2.gz RAXXELZNTBOGNW-UHFFFAOYSA-N 0 0 68.079 0.410 50 0 metabolite,world ACAARN CC(C)=CCO 897129 351283176 /nfs/dbraw/zinc/28/31/76/351283176.db2.gz ASUAYTHWZCLXAN-UHFFFAOYSA-N 0 0 86.134 0.945 50 0 endogenous,in-man ACAARN Oc1cccnc1 967325 351283389 /nfs/dbraw/zinc/28/33/89/351283389.db2.gz GRFNBEZIAWKNCO-UHFFFAOYSA-N 0 0 95.101 0.787 50 0 in-vitro ACAARN OC1CCCC1 901228 351283487 /nfs/dbraw/zinc/28/34/87/351283487.db2.gz XCIXKGXIYUWCLL-UHFFFAOYSA-N 0 0 86.134 0.921 50 0 in-vitro ACAARN C[C@@H]1C[C@@H](C)CN(S(C)(=O)=O)C1 1021957 351283512 /nfs/dbraw/zinc/28/35/12/351283512.db2.gz MYAOILABWRNSEO-HTQZYQBOSA-N 0 0 191.296 0.924 50 0 ACAARN c1nc(-c2ncon2)no1 1052715 351283979 /nfs/dbraw/zinc/28/39/79/351283979.db2.gz LXFAFFAPEPREEK-UHFFFAOYSA-N 0 0 138.086 0.120 50 0 ACAARN O=Cc1ccc[nH]1 1069171 351284043 /nfs/dbraw/zinc/28/40/43/351284043.db2.gz ZSKGQVFRTSEPJT-UHFFFAOYSA-N 0 0 95.101 0.827 50 0 endogenous,in-man ACAARN c1csc(Cc2nn[nH]n2)c1 1304696 351284245 /nfs/dbraw/zinc/28/42/45/351284245.db2.gz BFCXMQOUSDALQE-UHFFFAOYSA-N 0 0 166.209 0.852 50 0 ACAARN CC[C@@H](C)O[C@@H]1CCS(=O)(=O)C1 1232788 351284284 /nfs/dbraw/zinc/28/42/84/351284284.db2.gz FMKJXIHFIUPHHN-HTQZYQBOSA-N 0 0 192.280 0.989 50 0 ACAARN O=c1[nH]cc(Cl)c2nc[nH]c12 1249719 351284319 /nfs/dbraw/zinc/28/43/19/351284319.db2.gz QPOPUDVKNADDOJ-UHFFFAOYSA-N 0 0 169.571 0.905 50 0 ACAARN O=Cc1ncc[nH]1 1069165 351284396 /nfs/dbraw/zinc/28/43/96/351284396.db2.gz XYHKNCXZYYTLRG-UHFFFAOYSA-N 0 0 96.089 0.222 50 0 in-vitro ACAARN CC(C)CN1C(=O)C=CC1=O 1237977 351284428 /nfs/dbraw/zinc/28/44/28/351284428.db2.gz NBIYKOUEZOEMMC-UHFFFAOYSA-N 0 0 153.181 0.567 50 0 ACAARN C[C@@H]1C(=O)CCN(CCO)[C@@H]1C 1076044 351284560 /nfs/dbraw/zinc/28/45/60/351284560.db2.gz QHAITLLROGOFFC-JGVFFNPUSA-N 0 0 171.240 0.278 50 0 ACAARN O=c1ccnc(N2CCCC2)[nH]1 1281355 351284580 /nfs/dbraw/zinc/28/45/80/351284580.db2.gz MHRQIZHNWYYNFA-UHFFFAOYSA-N 0 0 165.196 0.370 50 0 ACAARN C[C@@H]1CC(=O)Nc2nonc2N1 1424737 351284934 /nfs/dbraw/zinc/28/49/34/351284934.db2.gz NWFSKEHBGXYVIR-GSVOUGTGSA-N 0 0 168.156 0.212 50 0 ACAARN C[C@@H](c1ccnc(N)n1)n1cncn1 1400707 351284989 /nfs/dbraw/zinc/28/49/89/351284989.db2.gz OIQWDFYWJYGUFI-LURJTMIESA-N 0 0 190.210 0.260 50 0 ACAARN OC[C@@H]1CCCC[C@H]1O 1436123 351285104 /nfs/dbraw/zinc/28/51/04/351285104.db2.gz OHWMJHMSUDKMGL-NKWVEPMBSA-N 0 0 130.187 0.530 50 0 in-vitro ACAARN OC[C@H]1CCCC[C@H]1O 1436122 351285148 /nfs/dbraw/zinc/28/51/48/351285148.db2.gz OHWMJHMSUDKMGL-RNFRBKRXSA-N 0 0 130.187 0.530 50 0 in-vitro ACAARN OCCc1cnccn1 1435984 351285272 /nfs/dbraw/zinc/28/52/72/351285272.db2.gz MHDJZGMTVSLZDB-UHFFFAOYSA-N 0 0 124.143 0.011 50 0 in-vitro ACAARN OCC1CC=CC1 1435886 351285305 /nfs/dbraw/zinc/28/53/05/351285305.db2.gz ADLKZHGHNJBOOC-UHFFFAOYSA-N 0 0 98.145 0.945 50 0 in-vitro ACAARN CCOc1cnns1 1391701 351285312 /nfs/dbraw/zinc/28/53/12/351285312.db2.gz JFAPXEVDMBJCQS-UHFFFAOYSA-N 0 0 130.172 0.937 50 0 ACAARN c1nnn2c1Sc1cnnn1CC2 1409705 351285404 /nfs/dbraw/zinc/28/54/04/351285404.db2.gz OQVTWJGQUCVQQL-UHFFFAOYSA-N 0 0 194.223 0.034 50 0 ACAARN c1nnsc1N1CCOCC1 1416835 351285465 /nfs/dbraw/zinc/28/54/65/351285465.db2.gz DHTGAACDRVDHKB-UHFFFAOYSA-N 0 0 171.225 0.375 50 0 ACAARN c1cnoc1 1420779 351285501 /nfs/dbraw/zinc/28/55/01/351285501.db2.gz CTAPFRYPJLPFDF-UHFFFAOYSA-N 0 0 69.063 0.675 50 0 in-vitro ACAARN O=Cc1nnsc1N1CCOCC1 1416815 351285539 /nfs/dbraw/zinc/28/55/39/351285539.db2.gz JMXIUYBDNJOFQP-UHFFFAOYSA-N 0 0 199.235 0.187 50 0 ACAARN OC[C@H]1CCCC[C@@H]1O 1436124 351285555 /nfs/dbraw/zinc/28/55/55/351285555.db2.gz OHWMJHMSUDKMGL-RQJHMYQMSA-N 0 0 130.187 0.530 50 0 in-vitro ACAARN OC[C@@H]1CCCC[C@@H]1O 1436125 351285559 /nfs/dbraw/zinc/28/55/59/351285559.db2.gz OHWMJHMSUDKMGL-BQBZGAKWSA-N 0 0 130.187 0.530 50 0 in-vitro ACAARN CCOc1ccc2c(c1)no[n+]2[O-] 1440227 351285612 /nfs/dbraw/zinc/28/56/12/351285612.db2.gz ONSNDYZDYQRDRU-UHFFFAOYSA-N 0 0 180.163 0.860 50 0 ACAARN c1cc(-c2cn[nH]c2)ncn1 1502379 351286423 /nfs/dbraw/zinc/28/64/23/351286423.db2.gz XHWTWNCQBNQUDK-UHFFFAOYSA-N 0 0 146.153 0.867 50 0 in-vitro ACAARN CC(C)C(N)=O 1484944 351286428 /nfs/dbraw/zinc/28/64/28/351286428.db2.gz WFKAJVHLWXSISD-UHFFFAOYSA-N 0 0 87.122 0.128 50 0 in-vitro ACAARN O=Cc1ncccc1O 1494953 351286581 /nfs/dbraw/zinc/28/65/81/351286581.db2.gz ICDSWZBXIZCMHR-UHFFFAOYSA-N 0 0 123.111 0.600 50 0 ACAARN OCCCCCCO 1555566 351286985 /nfs/dbraw/zinc/28/69/85/351286985.db2.gz XXMIOPMDWAUFGU-UHFFFAOYSA-N 0 0 118.176 0.531 50 0 in-vivo,metabolite ACAARN CCSCC[C@H]([NH3+])C(=O)[O-] 1532201 351287255 /nfs/dbraw/zinc/28/72/55/351287255.db2.gz GGLZPLKKBSSKCX-YFKPBYRVSA-N 0 0 163.242 0.542 50 0 in-vivo ACAARN OCC(F)(F)C(F)F 1555301 351287292 /nfs/dbraw/zinc/28/72/92/351287292.db2.gz NBUKAOOFKZFCGD-UHFFFAOYSA-N 0 0 132.056 0.879 50 0 in-vitro ACAARN CC[C@@H](C)n1c(=O)cc(C)[nH]c1=O 1569213 351287691 /nfs/dbraw/zinc/28/76/91/351287691.db2.gz JXSCGNUFPLOCLH-SSDOTTSWSA-N 0 0 182.223 0.816 50 0 ACAARN CC(C)([NH3+])CCC(=O)[O-] 1571163 351287770 /nfs/dbraw/zinc/28/77/70/351287770.db2.gz FZNOWMWZNCOYIJ-UHFFFAOYSA-N 0 0 131.175 0.589 50 0 in-vitro ACAARN C[C@@H]([C@@H]([NH3+])C(=O)[O-])C(F)(F)F 1580831 351288503 /nfs/dbraw/zinc/28/85/03/351288503.db2.gz BAOLXXJPOPIBKA-STHAYSLISA-N 0 0 171.118 0.597 50 0 ACAARN OCCOc1ccc(OCCO)cc1 1577059 351288529 /nfs/dbraw/zinc/28/85/29/351288529.db2.gz WTPYFJNYAMXZJG-UHFFFAOYSA-N 0 0 198.218 0.429 50 0 in-vitro ACAARN OC(CF)CF 1577576 351288573 /nfs/dbraw/zinc/28/85/73/351288573.db2.gz PVDLUGWWIOGCNH-UHFFFAOYSA-N 0 0 96.076 0.286 50 0 in-vitro ACAARN OCc1ccc(F)cc1CO 1595337 351288883 /nfs/dbraw/zinc/28/88/83/351288883.db2.gz VLSOAXRVHARBEQ-UHFFFAOYSA-N 0 0 156.156 0.810 50 0 ACAARN CC(C)(Cl)C(N)=O 1594673 351289259 /nfs/dbraw/zinc/28/92/59/351289259.db2.gz VBHAMZALZRNLCV-UHFFFAOYSA-N 0 0 121.567 0.489 50 0 in-vitro ACAARN O=c1[nH]c(=O)c2scnc2[nH]1 1595613 351289294 /nfs/dbraw/zinc/28/92/94/351289294.db2.gz ZKMLPWOPYCJLKO-UHFFFAOYSA-N 0 0 169.165 0.085 50 0 in-vitro ACAARN C[C@@H]1C[NH2+][C@H](C(=O)[O-])C1 1605761 351290039 /nfs/dbraw/zinc/29/00/39/351290039.db2.gz KKJQZEWNZXRJFG-WHFBIAKZSA-N 0 0 129.159 0.069 50 0 endogenous,in-man ACAARN O=c1ccnc2sccn12 1610072 351290100 /nfs/dbraw/zinc/29/01/00/351290100.db2.gz UEZROEGYRDHMRV-UHFFFAOYSA-N 0 0 152.178 0.756 50 0 ACAARN CC[C@@H](C)NC(C)=O 1599028 351290250 /nfs/dbraw/zinc/29/02/50/351290250.db2.gz FILVHGGOUFZULB-RXMQYKEDSA-N 0 0 115.176 0.921 50 0 ACAARN OCCOCC(F)(F)F 1627347 351290604 /nfs/dbraw/zinc/29/06/04/351290604.db2.gz HRBLSBRWIWIOGW-UHFFFAOYSA-N 0 0 144.092 0.558 50 0 in-vitro ACAARN OCC(F)(F)C(F)(F)CO 1615584 351290667 /nfs/dbraw/zinc/29/06/67/351290667.db2.gz CDZXJJOGDCLNKX-UHFFFAOYSA-N 0 0 162.082 0.242 50 0 in-vitro ACAARN CC[C@@H](C)O 1622055 351290716 /nfs/dbraw/zinc/29/07/16/351290716.db2.gz BTANRVKWQNVYAZ-SCSAIBSYSA-N 0 0 74.123 0.777 50 0 endogenous,investigational ACAARN OCCC1(O)CCC(O)CC1 1620142 351290760 /nfs/dbraw/zinc/29/07/60/351290760.db2.gz TWORTZAXDSRCIT-UHFFFAOYSA-N 0 0 160.213 0.035 50 0 biogenic,in-vitro ACAARN CCSCC[C@@H]([NH3+])C(=O)[O-] 1631261 351290776 /nfs/dbraw/zinc/29/07/76/351290776.db2.gz GGLZPLKKBSSKCX-RXMQYKEDSA-N 0 0 163.242 0.542 50 0 in-vitro ACAARN O=Cc1ccc2[nH]c(=O)oc2c1 1652427 351291390 /nfs/dbraw/zinc/29/13/90/351291390.db2.gz IMJHZVCEOBDHMM-UHFFFAOYSA-N 0 0 163.132 0.934 50 0 in-vitro ACAARN OCc1ccco1 1648266 351291640 /nfs/dbraw/zinc/29/16/40/351291640.db2.gz XPFVYQJUAUNWIW-UHFFFAOYSA-N 0 0 98.101 0.772 50 0 endogenous,in-man ACAARN C[C@@H]1CCC[C@@]1([NH3+])C(=O)[O-] 1665144 351292069 /nfs/dbraw/zinc/29/20/69/351292069.db2.gz HGFKBSQTLAGTNI-VDTYLAMSSA-N 0 0 143.186 0.589 50 0 ACAARN O=Cc1cnc2ncccn12 1663366 351292076 /nfs/dbraw/zinc/29/20/76/351292076.db2.gz AGFLIUIEUMXSEY-UHFFFAOYSA-N 0 0 147.137 0.542 50 0 in-vitro ACAARN C[C@@H]1CCC[C@]1([NH3+])C(=O)[O-] 1665146 351292085 /nfs/dbraw/zinc/29/20/85/351292085.db2.gz HGFKBSQTLAGTNI-IYSWYEEDSA-N 0 0 143.186 0.589 50 0 ACAARN c1ccn2ncnc2c1 1657314 351292475 /nfs/dbraw/zinc/29/24/75/351292475.db2.gz DACWQSNZECJJGG-UHFFFAOYSA-N 0 0 119.127 0.729 50 0 in-vitro ACAARN OCCCCCCCO 1672871 351292882 /nfs/dbraw/zinc/29/28/82/351292882.db2.gz SXCBDZAEHILGLM-UHFFFAOYSA-N 0 0 132.203 0.922 50 0 ACAARN CCOCc1cnc(C)nc1N 1673576 351293183 /nfs/dbraw/zinc/29/31/83/351293183.db2.gz KEYFHYRXUHGMLW-UHFFFAOYSA-N 0 0 167.212 0.904 50 0 in-vitro ACAARN OCCc1ccccc1CO 1676353 351293283 /nfs/dbraw/zinc/29/32/83/351293283.db2.gz LXZAAAUGPREPGR-UHFFFAOYSA-N 0 0 152.193 0.714 50 0 in-vitro ACAARN C[C@@H]1CCCC[C@]1([NH3+])C(=O)[O-] 1671084 351293310 /nfs/dbraw/zinc/29/33/10/351293310.db2.gz CGJBDGZSTFAYRN-HTRCEHHLSA-N 0 0 157.213 0.979 50 0 biogenic,in-vitro ACAARN O=Cc1c(O)cc(O)cc1O 1670802 351293340 /nfs/dbraw/zinc/29/33/40/351293340.db2.gz BTQAJGSMXCDDAJ-UHFFFAOYSA-N 0 0 154.121 0.616 50 0 ACAARN CC(C)CO 1687155 351293679 /nfs/dbraw/zinc/29/36/79/351293679.db2.gz ZXEKIIBDNHEJCQ-UHFFFAOYSA-N 0 0 74.123 0.635 50 0 endogenous,in-man ACAARN O[C@@H]1C[C@H]2C=C[C@@H]1C2 1681830 351293851 /nfs/dbraw/zinc/29/38/51/351293851.db2.gz MKOSBHNWXFSHSW-RRKCRQDMSA-N 0 0 110.156 0.943 50 0 ACAARN OCCCCCO 1687319 351293957 /nfs/dbraw/zinc/29/39/57/351293957.db2.gz ALQSHHUCVQOPAS-UHFFFAOYSA-N 0 0 104.149 0.141 50 0 biogenic,in-vitro ACAARN CCOc1ccccc1NCC(N)=O 1680921 351294087 /nfs/dbraw/zinc/29/40/87/351294087.db2.gz FECJDROLCLIUCI-UHFFFAOYSA-N 0 0 194.234 0.983 50 0 ACAARN CC[C@@H](C)[NH2+]CC(=O)[O-] 1687619 351294112 /nfs/dbraw/zinc/29/41/12/351294112.db2.gz IVCQRTJVLJXKKJ-RXMQYKEDSA-N 0 0 131.175 0.459 50 0 in-vitro ACAARN CC(C)C1(C(C)C)NC(=O)NC1=O 1678997 351294117 /nfs/dbraw/zinc/29/41/17/351294117.db2.gz KTYKGWCUSJAWEU-UHFFFAOYSA-N 0 0 184.239 0.877 50 0 in-vitro ACAARN c1cnccn1 1692439 351294556 /nfs/dbraw/zinc/29/45/56/351294556.db2.gz KYQCOXFCLRTKLS-UHFFFAOYSA-N 0 0 80.090 0.477 50 0 endogenous,in-man ACAARN O[C@H]1Cc2ccccc2[C@@H]1O 1691216 351294759 /nfs/dbraw/zinc/29/47/59/351294759.db2.gz YKXXBEOXRPZVCC-IUCAKERBSA-N 0 0 150.177 0.637 50 0 in-vitro ACAARN O[C@@H]1CS[C@H](O)CS1 1691984 351294781 /nfs/dbraw/zinc/29/47/81/351294781.db2.gz YUIOPHXTILULQC-IMJSIDKUSA-N 0 0 152.240 0.103 50 0 endogenous,in-man ACAARN c1ccn2cnnc2c1 1695118 351294882 /nfs/dbraw/zinc/29/48/82/351294882.db2.gz AYSYSOQSKKDJJY-UHFFFAOYSA-N 0 0 119.127 0.729 50 0 in-vitro ACAARN c1cn2cnnc2cn1 1695126 351294934 /nfs/dbraw/zinc/29/49/34/351294934.db2.gz NVSPJDGXKBDYIZ-UHFFFAOYSA-N 0 0 120.115 0.124 50 0 in-vitro ACAARN CCO[C@H](O)C(F)(F)F 1692441 351294945 /nfs/dbraw/zinc/29/49/45/351294945.db2.gz KLXJPQNHFFMLIG-VKHMYHEASA-N 0 0 144.092 0.904 50 0 in-vitro ACAARN C[C@@H]1CC(C)(C)NC1=O 1691701 351295021 /nfs/dbraw/zinc/29/50/21/351295021.db2.gz JJXUKXQTFKDOSH-RXMQYKEDSA-N 0 0 127.187 0.921 50 0 in-vitro ACAARN OCCOc1cccc(OCCO)c1 1692481 351295074 /nfs/dbraw/zinc/29/50/74/351295074.db2.gz IAXFZZHBFXRZMT-UHFFFAOYSA-N 0 0 198.218 0.429 50 0 in-vitro ACAARN OCCc1ccccc1CCO 1698842 351296174 /nfs/dbraw/zinc/29/61/74/351296174.db2.gz IHAYMIVQKCTBBS-UHFFFAOYSA-N 0 0 166.220 0.756 50 0 ACAARN CCOP(=O)(CC(N)=O)OCC 1706948 351296828 /nfs/dbraw/zinc/29/68/28/351296828.db2.gz QPVCUQOSWAXEOQ-UHFFFAOYSA-N 0 0 195.155 0.738 50 0 in-vitro ACAARN O=c1[nH]nc2[nH]cccc1-2 1715820 351296955 /nfs/dbraw/zinc/29/69/55/351296955.db2.gz RCCFHRZLFPMPNI-UHFFFAOYSA-N 0 0 135.126 0.664 50 0 ACAARN O=S(=O)(C1CC1)C1CC1 1711499 351297018 /nfs/dbraw/zinc/29/70/18/351297018.db2.gz OGBZCZYBRFUKKO-UHFFFAOYSA-N 0 0 146.211 0.726 50 0 ACAARN O=c1ccocc1O 1718898 351297677 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OC[C@H]1CC=CC[C@H]1CO 17106837 351382516 /nfs/dbraw/zinc/38/25/16/351382516.db2.gz FQCJBRVTYJVAEF-OCAPTIKFSA-N 0 0 142.198 0.553 50 0 ACAARN O=c1cccc(-c2cccc(=O)[nH]2)[nH]1 17194102 351382856 /nfs/dbraw/zinc/38/28/56/351382856.db2.gz POJMWJLYXGXUNU-UHFFFAOYSA-N 0 0 188.186 0.730 50 0 in-vitro ACAARN O=c1[nH]ccc2nc[nH]c12 17300860 351382953 /nfs/dbraw/zinc/38/29/53/351382953.db2.gz ITFPSSOGLQUVLD-UHFFFAOYSA-N 0 0 135.126 0.251 50 0 ACAARN O=Cc1cc(=O)[nH]c(=S)[nH]1 17377593 351383003 /nfs/dbraw/zinc/38/30/03/351383003.db2.gz SUXFYENAWRZLPF-UHFFFAOYSA-N 0 0 156.166 0.657 50 0 in-vitro ACAARN OC[C@H]1[C@H]2CC[C@H](C2)[C@H]1CO 17835665 351383919 /nfs/dbraw/zinc/38/39/19/351383919.db2.gz YSVZGWAJIHWNQK-SPJNRGJMSA-N 0 0 156.225 0.633 50 0 ACAARN O=c1[nH]cnc2ccccc12 17970819 351384044 /nfs/dbraw/zinc/38/40/44/351384044.db2.gz QMNUDYFKZYBWQX-UHFFFAOYSA-N 0 0 146.149 0.923 50 0 biogenic,in-vitro ACAARN O=c1[nH]cnc2ncccc12 18009656 351384108 /nfs/dbraw/zinc/38/41/08/351384108.db2.gz 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C[C@]1([N-]C(=O)C(F)(F)F)CC[NH2+]C1 230730874 351811389 /nfs/dbraw/zinc/81/13/89/351811389.db2.gz MDJLLTVYCBBNAV-LURJTMIESA-N 0 0 196.172 0.417 50 0 ACAARN C[C@@]1([N-]C(=O)C(F)(F)F)CC[NH2+]C1 230730872 351811442 /nfs/dbraw/zinc/81/14/42/351811442.db2.gz MDJLLTVYCBBNAV-ZCFIWIBFSA-N 0 0 196.172 0.417 50 0 ACAARN C[C@@H]1C[N@H+](C)C[C@H]1C(=O)[O-] 235351023 351815918 /nfs/dbraw/zinc/81/59/18/351815918.db2.gz MPKQWDPSMOPCAE-PHDIDXHHSA-N 0 0 143.186 0.269 50 0 in-vitro ACAARN CC1(C)OCC[C@H]1CO 238171699 351818462 /nfs/dbraw/zinc/81/84/62/351818462.db2.gz BEYBWQCQEUCUJL-LURJTMIESA-N 0 0 130.187 0.794 50 0 ACAARN CCO[C@H]1C[C@H](O)C1 238297910 351819550 /nfs/dbraw/zinc/81/95/50/351819550.db2.gz QZQDATNTJZMTMH-OLQVQODUSA-N 0 0 116.160 0.546 50 0 ACAARN COc1cnc(N)cc1C 238340102 351820133 /nfs/dbraw/zinc/82/01/33/351820133.db2.gz ADHSVKCPFCBTRI-UHFFFAOYSA-N 0 0 138.170 0.981 50 0 ACAARN CN1CCCn2cnc(CO)c2C1 238306695 351820232 /nfs/dbraw/zinc/82/02/32/351820232.db2.gz LAMCXBADLMSIKW-UHFFFAOYSA-N 0 0 181.239 0.211 50 0 ACAARN COc1ccnc(CO)c1F 238384358 351820868 /nfs/dbraw/zinc/82/08/68/351820868.db2.gz LVMMFBGTSSCREG-UHFFFAOYSA-N 0 0 157.144 0.722 50 0 ACAARN CO[C@H]1C[C@@H](O)C1 238363888 351820931 /nfs/dbraw/zinc/82/09/31/351820931.db2.gz OSYROIVZPXZWOK-URHBZAFASA-N 0 0 102.133 0.156 50 0 ACAARN COc1cnc(F)c(N)c1 238408842 351821223 /nfs/dbraw/zinc/82/12/23/351821223.db2.gz MHARZXWIXVIYDR-UHFFFAOYSA-N 0 0 142.133 0.812 50 0 ACAARN COc1cnc(F)cc1N 238409172 351821364 /nfs/dbraw/zinc/82/13/64/351821364.db2.gz JDLXJIQPGSFNJK-UHFFFAOYSA-N 0 0 142.133 0.812 50 0 ACAARN Nc1nc2c(F)cccn2n1 238606705 351822649 /nfs/dbraw/zinc/82/26/49/351822649.db2.gz OKZKUMNBFJSQTA-UHFFFAOYSA-N 0 0 152.132 0.451 50 0 in-vitro ACAARN Nc1nc2ccc(C=O)cc2c(=O)[nH]1 238597109 351822758 /nfs/dbraw/zinc/82/27/58/351822758.db2.gz CDXXGDNXGWPKQU-UHFFFAOYSA-N 0 0 189.174 0.730 50 0 ACAARN O=C1CCC[S@@](=O)CC1 238589627 351822763 /nfs/dbraw/zinc/82/27/63/351822763.db2.gz UVADJTMBLONRLZ-SECBINFHSA-N 0 0 146.211 0.488 50 0 ACAARN NC(=O)c1ccnc(Cl)c1F 238630801 351823282 /nfs/dbraw/zinc/82/32/82/351823282.db2.gz PMPDGMHWHJFFBA-UHFFFAOYSA-N 0 0 174.562 0.973 50 0 in-vitro ACAARN O=S(=O)(CF)c1ccccn1 238684428 351823640 /nfs/dbraw/zinc/82/36/40/351823640.db2.gz KCKYDPXAKVBJHE-UHFFFAOYSA-N 0 0 175.184 0.782 50 0 ACAARN OCc1ncnc2[nH]ccc12 238668301 351823760 /nfs/dbraw/zinc/82/37/60/351823760.db2.gz IXLIHYTYGQZMTO-UHFFFAOYSA-N 0 0 149.153 0.450 50 0 in-vitro ACAARN OCc1cc2cncnc2[nH]1 238682297 351823964 /nfs/dbraw/zinc/82/39/64/351823964.db2.gz MGFKDCGUSDBNKG-UHFFFAOYSA-N 0 0 149.153 0.450 50 0 ACAARN O[C@@H]1C[C@@H]2CC[C@H](C1)O2 238790034 351824342 /nfs/dbraw/zinc/82/43/42/351824342.db2.gz CSGTZGMKSPXFEQ-KVSKUHBBSA-N 0 0 128.171 0.689 50 0 in-vitro ACAARN C[C@@H]1O[C@](C)(O)[C@H](C)O[C@]1(C)O 238808851 351824348 /nfs/dbraw/zinc/82/43/48/351824348.db2.gz DFMGATPNJMFDCR-XAMCCFCMSA-N 0 0 176.212 0.227 50 0 ACAARN O[C@H]1C[C@@H]2CC[C@H](C1)O2 238790035 351824422 /nfs/dbraw/zinc/82/44/22/351824422.db2.gz CSGTZGMKSPXFEQ-POBXSPIYSA-N 0 0 128.171 0.689 50 0 in-vitro ACAARN O[C@@H]1[C@@H]2CCO[C@H]2C12CCC2 238853931 351825596 /nfs/dbraw/zinc/82/55/96/351825596.db2.gz LRQQASQAUCLTNF-XLPZGREQSA-N 0 0 154.209 0.936 50 0 in-vitro ACAARN C[C@@H]1C[C@@H](O)c2nccn21 238855248 351825654 /nfs/dbraw/zinc/82/56/54/351825654.db2.gz QYVWIEFTVUCTOJ-PHDIDXHHSA-N 0 0 138.170 0.881 50 0 in-vitro ACAARN O[C@@H]1[C@H]2CCO[C@H]2C12CCC2 238853929 351825728 /nfs/dbraw/zinc/82/57/28/351825728.db2.gz LRQQASQAUCLTNF-BWZBUEFSSA-N 0 0 154.209 0.936 50 0 in-vitro ACAARN C[C@@H]1C[C@H](O)c2nccn21 238855249 351825788 /nfs/dbraw/zinc/82/57/88/351825788.db2.gz QYVWIEFTVUCTOJ-RITPCOANSA-N 0 0 138.170 0.881 50 0 in-vitro ACAARN O=S1(=O)C[C@@H](CO)c2ccccc21 238854080 351825879 /nfs/dbraw/zinc/82/58/79/351825879.db2.gz MQZQIYKINZKSNS-SSDOTTSWSA-N 0 0 198.243 0.550 50 0 ACAARN C[C@@]12CC[C@@]3(C)OC[C@](CO)(CO1)N23 238856614 351826527 /nfs/dbraw/zinc/82/65/27/351826527.db2.gz 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0.381 50 0 ACAARN OC[C@H]1[C@@H]2C=C[C@H]([C@H]1CO)[C@@H]1C[C@H]21 247875882 351830319 /nfs/dbraw/zinc/83/03/19/351830319.db2.gz NWMGERZRNVLCAR-PCKUECCUSA-N 0 0 180.247 0.655 50 0 ACAARN OC[C@H]1[C@@H]2C=C[C@@H]([C@H]3C[C@@H]23)[C@H]1CO 247875880 351830331 /nfs/dbraw/zinc/83/03/31/351830331.db2.gz NWMGERZRNVLCAR-MXULBQIISA-N 0 0 180.247 0.655 50 0 ACAARN O[C@H]1C[C@H]2C=C[C@H]3C[C@@H](O)[C@@H]1[C@H]23 247857363 351830374 /nfs/dbraw/zinc/83/03/74/351830374.db2.gz KMEWXMMVQQNLKQ-RBJBGQHSSA-N 0 0 166.220 0.550 50 0 ACAARN Cn1nnnc1SCC(F)(F)F 248013376 351830417 /nfs/dbraw/zinc/83/04/17/351830417.db2.gz CFUSILXPWMPOOD-UHFFFAOYSA-N 0 0 198.173 0.865 50 0 ACAARN O[C@@H]1C[C@H]2C=C[C@H]3C[C@@H](O)[C@@H]1[C@H]23 247857364 351830438 /nfs/dbraw/zinc/83/04/38/351830438.db2.gz KMEWXMMVQQNLKQ-XJHPQEAJSA-N 0 0 166.220 0.550 50 0 ACAARN CCOCn1ncnc1Cl 253414727 351845316 /nfs/dbraw/zinc/84/53/16/351845316.db2.gz YJQJYQKWAAZAQR-UHFFFAOYSA-N 0 0 161.592 0.926 50 0 ACAARN Cc1cc(=O)n(N)c(=S)[nH]1 253497098 351846008 /nfs/dbraw/zinc/84/60/08/351846008.db2.gz YPGKTJMRYLLXIG-UHFFFAOYSA-N 0 0 157.198 0.340 50 0 ACAARN Cc1cnnc(CO)c1 253496130 351846009 /nfs/dbraw/zinc/84/60/09/351846009.db2.gz IQCGESDHTKTANN-UHFFFAOYSA-N 0 0 124.143 0.277 50 0 in-vitro ACAARN C[C@@H]1[C@H](O)[C@H]2[C@@H]1C(C)(C)S2(=O)=O 253590598 351846635 /nfs/dbraw/zinc/84/66/35/351846635.db2.gz IDKDJUVQBOJVIU-BNHYGAARSA-N 0 0 190.264 0.189 50 0 ACAARN C[C@@H]1[C@H](O)[C@@H]2[C@H]1C(C)(C)S2(=O)=O 253590597 351846671 /nfs/dbraw/zinc/84/66/71/351846671.db2.gz IDKDJUVQBOJVIU-AXMZGBSTSA-N 0 0 190.264 0.189 50 0 ACAARN O[C@H]1CC[C@H]2[C@H]1[C@H]1CC[C@@H](O)[C@H]21 257346409 351849099 /nfs/dbraw/zinc/84/90/99/351849099.db2.gz CFYUQSXXJZGPEE-AZVNGCGHSA-N 0 0 168.236 0.774 50 0 ACAARN C[C@@H]1Oc2ccccc2[C@H](O)[C@H]1O 257358849 351850167 /nfs/dbraw/zinc/85/01/67/351850167.db2.gz WTTBBAMWFRKZIR-JUWDTYFHSA-N 0 0 180.203 0.862 50 0 ACAARN [NH3+][C@@H]1COc2c(cccc2C(=O)[O-])C1 257821980 351851064 /nfs/dbraw/zinc/85/10/64/351851064.db2.gz GGAAENLTMDRLAJ-ZETCQYMHSA-N 0 0 193.202 0.647 50 0 ACAARN CCc1cn(C)nc1CO 257844514 351852520 /nfs/dbraw/zinc/85/25/20/351852520.db2.gz PKOTYZJEPQTFRU-UHFFFAOYSA-N 0 0 140.186 0.475 50 0 ACAARN COc1ccn2cc(CO)nc2c1 257836409 351852697 /nfs/dbraw/zinc/85/26/97/351852697.db2.gz LDQSDPLZMRUDDQ-UHFFFAOYSA-N 0 0 178.191 0.835 50 0 in-vitro ACAARN Nc1nc2c(cc1Cl)OCC(=O)N2 257877891 351853379 /nfs/dbraw/zinc/85/33/79/351853379.db2.gz RMJOKOITQIZNIP-UHFFFAOYSA-N 0 0 199.597 0.648 50 0 ACAARN COc1cccc2nc(CO)cn12 257895858 351853895 /nfs/dbraw/zinc/85/38/95/351853895.db2.gz ODXKSCQYJLTXRX-UHFFFAOYSA-N 0 0 178.191 0.835 50 0 in-vitro ACAARN COC(=O)c1ccnnc1Cl 258034845 351857444 /nfs/dbraw/zinc/85/74/44/351857444.db2.gz PKIMAXODJIADSE-UHFFFAOYSA-N 0 0 172.571 0.917 50 0 ACAARN O=C([O-])C1CC([NH+]2CCCC2)C1 258430253 351861850 /nfs/dbraw/zinc/86/18/50/351861850.db2.gz CTRZFVYPNFTCQL-UHFFFAOYSA-N 0 0 169.224 0.945 50 0 ACAARN CCOC(=O)c1c(C)c(=O)[nH]n1C 259542927 351876074 /nfs/dbraw/zinc/87/60/74/351876074.db2.gz ZTRSDPQXQMXALM-UHFFFAOYSA-N 0 0 184.195 0.611 50 0 ACAARN CC[N@H+](C)C1CC(C(=O)[O-])C1 260175850 351883413 /nfs/dbraw/zinc/88/34/13/351883413.db2.gz SAMJOIRWNYMYMG-UHFFFAOYSA-N 0 0 157.213 0.801 50 0 ACAARN COC(=O)[C@]1(OC(C)C)CCOC1 261320368 351891329 /nfs/dbraw/zinc/89/13/29/351891329.db2.gz IDRMKCHOBMKVSJ-VIFPVBQESA-N 0 0 188.223 0.744 50 0 ACAARN CNC(=O)Cc1nc(N)sc1C 261507743 351892097 /nfs/dbraw/zinc/89/20/97/351892097.db2.gz LVPOZBZUXUHWTH-UHFFFAOYSA-N 0 0 185.252 0.322 50 0 ACAARN CC1(C)OCC[C@H]1NN 299805497 351892738 /nfs/dbraw/zinc/89/27/38/351892738.db2.gz QJGFDECMTWZSDL-RXMQYKEDSA-N 0 0 130.191 0.017 50 0 ACAARN CCn1ncc(C=O)n1 299805520 351892748 /nfs/dbraw/zinc/89/27/48/351892748.db2.gz SAKVASCVYNKXBY-UHFFFAOYSA-N 0 0 125.131 0.111 50 0 ACAARN NC(=O)c1ccc2c(n1)NCCC2 306309865 351918943 /nfs/dbraw/zinc/91/89/43/351918943.db2.gz SUNZCNLUYBZYMC-UHFFFAOYSA-N 0 0 177.207 0.539 50 0 ACAARN COC1(C(F)(F)F)CNC1 306695018 351956920 /nfs/dbraw/zinc/95/69/20/351956920.db2.gz VNJCLZREZUJUFS-UHFFFAOYSA-N 0 0 155.119 0.537 50 0 ACAARN O=C([O-])c1c[nH]nc1[C@H]1CCC[NH2+]C1 306802188 351966387 /nfs/dbraw/zinc/96/63/87/351966387.db2.gz ABEROPGYRSMYSF-LURJTMIESA-N 0 0 195.222 0.575 50 0 ACAARN O=C([O-])c1c[nH]nc1[C@@H]1CCC[NH2+]C1 306802189 351966483 /nfs/dbraw/zinc/96/64/83/351966483.db2.gz ABEROPGYRSMYSF-ZCFIWIBFSA-N 0 0 195.222 0.575 50 0 ACAARN CO[C@H](C)[C@H](O)C(F)(F)F 307127317 351988284 /nfs/dbraw/zinc/98/82/84/351988284.db2.gz CDJYXSLXQBWHJZ-DMTCNVIQSA-N 0 0 158.119 0.945 50 0 ACAARN C[C@@H]1C[C@H]1C(=O)NC[C@H]1CCCO1 307012958 351981093 /nfs/dbraw/zinc/98/10/93/351981093.db2.gz LHIPENYIQJIJCF-IWSPIJDZSA-N 0 0 183.251 0.938 50 0 ACAARN C[C@@H]1C[C@@H]1C(=O)NC[C@H]1CCCO1 307012957 351981300 /nfs/dbraw/zinc/98/13/00/351981300.db2.gz LHIPENYIQJIJCF-HLTSFMKQSA-N 0 0 183.251 0.938 50 0 ACAARN C[C@@H]1[NH2+][C@@H](C(=O)[O-])CC[C@H]1C 307112418 351987227 /nfs/dbraw/zinc/98/72/27/351987227.db2.gz 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CCC(=O)NC[C@@](C)(COC)OC 575610810 352867490 /nfs/dbraw/zinc/86/74/90/352867490.db2.gz BKDOMYMWYFSPBR-VIFPVBQESA-N 0 0 189.255 0.564 50 0 ACAARN CCC(=O)NC[C@](C)(COC)OC 575610809 352867584 /nfs/dbraw/zinc/86/75/84/352867584.db2.gz BKDOMYMWYFSPBR-SECBINFHSA-N 0 0 189.255 0.564 50 0 ACAARN COC(=O)c1cc(N)c(N)c(OC)c1 575639041 352869682 /nfs/dbraw/zinc/86/96/82/352869682.db2.gz ZGEHONDIAKGFJN-UHFFFAOYSA-N 0 0 196.206 0.646 50 0 ACAARN CCCCCNC(N)=O 3047730 371616880 /nfs/dbraw/zinc/61/68/80/371616880.db2.gz MONRWRVYLOHUFA-UHFFFAOYSA-N 0 0 130.191 0.845 50 0 in-vitro ACAARN OC/C=C/Br 3070145 371617047 /nfs/dbraw/zinc/61/70/47/371617047.db2.gz JVADCGLQZLOZJL-OWOJBTEDSA-N 0 0 136.976 0.887 50 0 ACAARN O=c1[nH]c2ccncc2[nH]1 5741337 371618828 /nfs/dbraw/zinc/61/88/28/371618828.db2.gz ZJSVBILSBHWRTN-UHFFFAOYSA-N 0 0 135.126 0.251 50 0 ACAARN CC(C)C[C@@H]1NC(=S)N(C)C1=O 5760057 371618952 /nfs/dbraw/zinc/61/89/52/371618952.db2.gz HUATVCMZVINTLH-LURJTMIESA-N 0 0 186.280 0.748 50 0 biogenic ACAARN 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128.171 0.738 50 0 in-vitro ACAARN OC[C@H]1CCCC[C@H]1CO 16137764 371622573 /nfs/dbraw/zinc/62/25/73/371622573.db2.gz XDODWINGEHBYRT-OCAPTIKFSA-N 0 0 144.214 0.777 50 0 in-vitro ACAARN CC1(C)NN1CCCCN1NC1(C)C 19171598 371623612 /nfs/dbraw/zinc/62/36/12/371623612.db2.gz MIDIHIBUIYDJQQ-UHFFFAOYSA-N 0 0 198.314 0.879 50 0 ACAARN C[C@H](NN)[C@@H]1COc2ccccc2O1 19170194 371623674 /nfs/dbraw/zinc/62/36/74/371623674.db2.gz ZQUXELWRWSBIFN-XVKPBYJWSA-N 0 0 194.234 0.678 50 0 ACAARN C[C@H](NN)[C@H]1COc2ccccc2O1 19168597 371624034 /nfs/dbraw/zinc/62/40/34/371624034.db2.gz ZQUXELWRWSBIFN-OIBJUYFYSA-N 0 0 194.234 0.678 50 0 ACAARN CN1CCN(C)C1(F)F 19321006 371625082 /nfs/dbraw/zinc/62/50/82/371625082.db2.gz MGDCBOKBTJIJBT-UHFFFAOYSA-N 0 0 136.145 0.414 50 0 ACAARN CC12CN3CN(C1)CC(C)(C3)C2 19323033 371625337 /nfs/dbraw/zinc/62/53/37/371625337.db2.gz NQXCSESBQRVSNS-UHFFFAOYSA-N 0 0 166.268 0.991 50 0 biogenic ACAARN CN1CCN(C)C1c1ccncc1 19324204 371625349 /nfs/dbraw/zinc/62/53/49/371625349.db2.gz 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